 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
       1384
**************************************************
     The maximum number of atom type
--------------------------------------------------
       3
**************************************************
     The atom types in the data file
--------------------------------------------------
     La Mn O 
**************************************************
     The maximum number of atoms per system
--------------------------------------------------
             40
**************************************************
     The maximum number of atoms per atom type
--------------------------------------------------
             24
**************************************************
     Reference atomic energy (eV)
--------------------------------------------------
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
**************************************************
     Atomic mass
--------------------------------------------------
   138.900000000000        54.9380000000000        16.0000000000000     
**************************************************
     The numbers of basis sets per atom type
--------------------------------------------------
       227   269  1063
**************************************************
     Basis set for La
--------------------------------------------------
         15      1
         15      2
         15      3
         15      4
         15      5
         15      6
         15      8
       1197      4
         17      4
         17      8
         19      5
         20      6
         23      1
         23      3
         23      4
         23      8
         25      2
         25      7
         28      3
         28      6
         30      1
         30      2
         30      4
         30      5
        881      8
         30      8
         33      3
        895      4
         35      1
         35      4
       1291      7
         35      7
         35      8
         38      2
         40      1
         40      3
         40      4
         40      5
         40      6
         40      7
         40      8
         44      3
         45      1
         45      2
         45      4
         45      5
         45      6
         45      7
         45      8
         50      1
         50      2
         50      3
       1122      4
         50      5
       1134      5
         50      7
         50      8
         54      8
         55      1
         55      2
         55      3
         55      4
         55      5
         55      6
         55      7
         60      1
         60      2
         60      3
        881      1
         60      5
         60      6
         60      7
         60      8
         65      1
         65      3
         65      5
         65      7
         65      8
         75      7
         78      4
         84      6
         85      2
         89      7
         95      6
         99      2
        102      5
        104      2
        881      5
        115      4
        117      6
        118      5
        120      5
        137      1
        139      1
        147      4
        150      4
        159      2
        160      2
        163      5
        164      7
        165      5
        165      7
        187      5
        190      5
        232      6
        232      8
        234      6
        234      8
        242      6
        242      8
        244      6
        245      8
        247      2
        249      2
        250      8
        251      8
        255      8
        265      2
        266      2
        284      5
        285      5
        292      6
        292      7
        293      6
        294      7
        295      7
        380      4
        383      5
        391      1
        391      3
        391      4
        391      5
        394      5
        394      6
        395      7
        396      1
        396      2
        396      3
        396      4
        404      4
        411      4
        412      1
        416      4
        443      1
        445      7
        447      4
       1125      4
        449      3
        449      5
        449      7
        451      1
        451      2
        451      3
        451      5
        481      3
        494      8
        495      6
        506      5
        511      5
        520      1
        524      1
        570      4
        572      4
        577      4
        580      4
        581      8
        586      2
        586      5
        586      6
        590      5
        591      6
        592      6
        595      8
       1246      7
        601      1
        610      2
        611      2
        628      1
        631      1
        672      6
        676      6
        686      8
        690      4
        692      4
        696      4
        697      4
        706      8
        710      8
        711      8
        725      4
        726      4
        764      2
        774      1
        775      1
        781      2
        813      7
        814      7
        872      1
        881      4
        872      3
        881      3
        872      5
        876      2
        893      4
        894      4
        927      1
        934      8
        935      8
        937      8
       1121      4
       1123      4
       1124      4
       1133      5
       1169      7
       1170      7
       1175      8
       1176      8
       1195      4
       1196      4
       1201      3
       1202      3
       1242      7
       1243      7
       1247      7
       1288      7
       1289      7
       1290      7
**************************************************
     Basis set for Mn
--------------------------------------------------
          1      9
          1     10
          1     12
          1     14
         15     11
         15     13
         15     14
         15     15
         15     16
         17     15
        947     12
        997     16
         19     16
         20      9
         20     11
         20     12
         22     13
         23     14
         23     15
         25     10
        872     16
        881     16
        881      9
         28     14
         29     16
         30     10
         30     11
         30     15
         31      9
         31     12
       1295     10
        985     14
         35     11
       1351     15
         35     14
         40      9
         40     10
         40     11
         40     12
         40     15
         44     10
         45     11
         45     12
         45     15
       1266     13
         64     16
         70     11
         73     11
         90     15
         94     15
        100     11
        108     14
        111     14
        113     14
        126     15
        129     15
        133     11
        135     11
        135     12
        135     15
        146     12
        152     11
        171     13
        178      9
       1322     12
        188      9
        193     16
        194     16
       1181     11
       1180     11
        204     13
        216     16
        234     15
        235     15
        235     16
        241     11
        244     11
        245     11
       1277     10
       1277      9
        270     15
        298     10
        912      9
        300     10
        302     16
        303     16
        311     12
        870     11
        313     12
        365      9
        369     10
        421     10
        427     11
        431     11
        434     11
        442      9
        442     13
        443     12
        444     10
        444     11
        446      9
       1042     16
        448     15
        451      9
        451     10
       1041     16
        451     13
        451     14
        453     15
        456     15
        462     14
        463     10
        466     10
        466     14
        480     11
        482     15
        493      9
        495      9
        573      9
        574     13
        576      9
        576     13
        585     12
        585     13
        586     11
       1187     13
        586     15
        586     16
       1351     16
        588     15
        590     12
        591     11
        593     10
        594     12
        608     14
        611     14
        611     16
       1105      9
        613     13
        614     14
        616     10
        617     14
        618     13
        620     13
        624      9
        628     12
        630     16
        645     14
        646      9
        654     10
        655     10
        657     10
        658     15
        681     14
        699     14
        701     14
        704     14
        712     16
        880     11
        715     16
        716     16
        721     16
        726     13
        731     13
        739     11
        740     11
        746     13
        747     10
        748     10
        750     14
        761     13
        763     13
        771     16
        778     11
        779     11
        792     16
        795     16
        881     15
        797     16
        798     16
        801     16
        802     16
        803     14
        804     15
        810     10
       1207      9
        812     10
        830     13
        833     13
        836     13
        837     13
        841     11
        842     11
        845     11
        855     11
        856     11
        859     11
       1043     16
        861     11
        862     11
        866     11
        881     12
        872     12
        881     10
        907     14
        911      9
        916     16
        917     16
        944     12
        952      9
        946     12
        950      9
        951      9
        954     15
        991     11
        992     11
        993     11
        995     11
        996     11
       1031     15
       1032     15
       1036     15
       1034     15
       1035     15
       1038     16
       1039     16
       1085     13
       1088     13
       1087     13
       1104      9
       1138     16
       1139     16
       1140     16
       1146      9
       1147      9
       1178     11
       1179     11
       1184     13
       1185     13
       1186     13
       1223     12
       1224     12
       1225     12
       1254     12
       1263     13
       1264     13
       1265     13
       1271     14
       1272     14
       1275      9
       1275     10
       1276      9
       1276     10
       1292     10
       1293     10
       1294     10
       1320     12
       1321     12
       1323     12
       1325     14
       1347     15
       1347     16
       1348     15
       1348     16
       1352     16
       1352     15
       1371     10
       1372     10
       1382     14
**************************************************
     Basis set for O 
--------------------------------------------------
         10     21
         14     18
         15     17
         15     19
         15     20
         15     22
         15     23
         15     24
         15     25
         15     26
         15     28
       1212     35
         15     31
         15     32
         15     33
         15     34
         15     35
         15     36
         15     38
         15     40
         16     35
         17     18
         17     20
        933     26
       1107     35
        982     23
        946     27
       1145     32
        897     26
       1117     35
         19     25
         19     26
       1120     24
         21     21
         21     22
         21     29
         21     31
         21     34
         21     36
         23     20
         23     28
       1206     29
         23     32
         23     33
         23     35
         23     37
         23     40
         25     17
         25     18
         25     19
       1177     29
       1042     37
         25     25
         25     26
       1067     34
       1102     20
         25     39
         26     31
        977     27
         28     32
         28     36
         30     17
         30     18
         30     19
         30     20
       1067     25
       1377     34
       1002     24
         30     26
         30     27
         30     28
         30     29
        882     25
       1032     23
        887     26
         30     35
       1077     24
         30     38
        922     21
         31     23
         33     24
       1287     33
         34     28
         35     17
       1262     18
        896     26
       1367     22
         35     21
         35     22
         35     25
         35     26
       1241     23
       1257     31
        915     37
         35     35
       1007     30
       1132     34
         35     38
         35     39
        949     18
         37     32
        992     24
         39     22
         39     28
       1240     23
         40     18
         40     19
         40     21
         40     23
         40     24
         40     25
       1030     35
        992     23
       1082     33
         40     30
         40     31
       1205     29
         40     35
       1297     26
         40     37
         40     38
       1084     33
         40     40
         41     20
         41     32
        994     29
        874     40
       1082     20
       1162     20
         45     18
       1040     40
         45     20
         45     21
         45     22
         45     23
         45     24
         45     25
         45     26
         45     27
         45     28
        881     17
         45     30
         45     31
         45     32
         45     35
         45     37
         45     38
         45     39
         45     40
         48     29
         48     34
         49     17
       1040     38
       1307     33
         50     20
         50     21
         50     22
         50     26
         50     27
       1012     32
         50     31
         50     32
         50     33
         50     37
         50     39
       1092     27
         54     19
         54     21
       1197     40
         55     18
         55     23
         55     25
        921     33
         55     28
         55     30
         55     32
         55     33
       1366     34
         55     38
         55     39
        881     40
         56     22
         57     40
        976     22
         58     26
        942     26
         60     18
         60     19
         60     21
         60     22
         60     24
         60     27
         60     28
         60     29
         60     31
         60     34
         60     35
         60     36
         60     39
         62     37
       1322     26
         65     27
         68     21
         69     22
         69     27
         73     28
         74     37
         76     35
         78     37
         80     35
         81     23
         82     30
         96     40
       1322     21
        101     34
        122     40
        123     37
        125     35
        127     35
        130     25
        134     28
        136     28
        140     23
        141     23
       1047     34
        143     22
        144     23
        145     23
        151     36
        153     32
        154     38
        155     38
        156     36
       1062     25
       1061     25
        161     29
        162     29
        166     38
        168     37
        169     38
        170     38
        172     30
        174     30
        175     23
        177     23
        178     17
        179     17
        180     35
        184     35
        187     17
        188     35
        189     38
        190     17
        190     38
        191     40
        194     40
        195     29
        197     29
        198     29
        199     23
        200     23
        200     28
        202     28
        203     36
       1137     22
        205     34
        205     36
        206     26
        207     17
        208     17
        209     17
        211     17
        212     38
        215     38
        217     38
        218     21
        220     21
        221     27
        222     27
        223     35
        224     34
        224     35
       1076     21
        226     34
        227     22
        230     22
        230     27
        230     28
        232     28
        232     30
        233     23
        233     24
        233     35
        233     36
        234     25
        234     30
        235     23
        235     24
        892     40
        235     27
        235     28
        235     35
        235     36
        236     25
        236     28
        237     31
        238     31
        239     35
        240     24
        242     24
        243     25
        243     28
       1200     35
        244     28
        244     40
        245     24
        245     35
       1001     24
        246     40
        255     18
        258     18
        259     26
        261     26
        262     33
        886     37
        264     33
       1332     23
        268     36
       1232     23
        272     22
        273     37
        274     37
        275     38
        276     32
       1347     40
        278     32
        279     19
        970     17
        281     19
        282     20
        283     20
        284     36
        285     20
       1027     35
        286     36
        287     35
        288     35
        289     38
        290     40
        291     24
        292     18
        292     30
       1157     20
        294     18
        294     22
        294     24
        294     29
       1156     18
        295     20
        295     22
        297     21
        299     38
        300     20
        300     22
        300     31
        300     32
        300     38
        300     39
        301     21
        302     26
        303     40
        305     26
        306     23
        307     23
        308     20
        309     20
        310     24
        312     27
        314     21
        316     21
        317     38
       1142     39
        319     38
        320     36
        323     36
        324     32
        325     32
        326     19
        327     19
        328     20
        331     20
        332     20
        993     23
        991     23
        335     23
        336     24
        337     24
        338     24
        339     23
        340     23
        341     30
        344     30
        345     32
        346     32
        347     30
        348     32
       1370     22
        350     32
        351     28
        352     28
        353     32
       1037     33
        355     32
        356     33
        359     33
        360     32
        361     20
        362     20
        364     20
        366     20
        367     20
        369     20
        370     20
        380     21
        872     38
        381     24
        383     19
        383     28
        384     22
        384     25
        385     21
        386     20
        386     32
        390     26
        390     37
        391     20
        391     21
        391     28
       1317     27
        392     27
        967     30
        392     39
        393     31
        902     18
        394     35
        395     25
        881     39
        395     33
        395     37
        395     38
        396     20
        396     21
        396     28
        396     30
       1217     19
        396     36
        402     26
        403     20
        404     32
        405     33
        409     29
        435     29
        436     32
        437     34
        438     40
        441     23
        443     17
        443     32
        444     19
        444     30
        445     23
        445     25
        446     18
        446     37
        991     24
        449     17
        450     25
        451     18
        451     19
        451     21
        451     23
        460     30
        461     21
        464     20
        467     20
        472     26
        477     29
        478     36
        481     29
        486     36
        491     20
        492     22
        495     22
        500     33
        502     22
        504     37
        505     22
        505     39
        512     21
        513     25
        514     18
        521     27
        523     25
        526     25
        527     30
        532     17
        538     33
       1036     40
        540     30
        545     37
       1026     28
       1025     25
        552     20
        554     28
        892     28
       1337     20
        559     29
        559     35
        560     23
        560     30
        563     35
        568     20
        569     30
        585     17
        585     27
        585     31
        585     32
        585     38
        586     28
        586     39
        587     24
        587     31
        587     38
        588     18
        588     39
        588     40
       1365     33
        589     18
        589     29
        590     17
        590     24
        591     29
        592     21
        594     27
        595     21
        596     17
       1192     36
        597     29
        598     26
        599     26
        599     32
        885     21
        601     20
        601     33
        602     34
        603     18
        606     18
        607     31
        609     20
       1237     25
        610     31
        610     33
       1252     27
        621     28
        625     20
        626     26
        629     26
        635     32
        636     33
        641     21
        647     18
        649     18
        651     18
        659     37
        660     37
        661     35
        667     31
        668     26
        671     26
        680     26
        680     33
        681     33
        682     20
        683     20
        698     21
        700     21
        703     34
        706     34
        722     26
        723     26
        725     18
        726     18
        726     30
        728     30
        730     30
        732     37
        736     37
        738     37
        740     25
        741     37
        743     37
        744     31
        745     31
        748     21
        749     33
        752     33
        753     33
       1057     23
        755     33
        756     34
        759     34
        760     34
        762     31
        763     31
        767     34
        768     22
        769     22
        770     37
        771     37
        772     30
        773     30
        775     35
        881     38
        777     35
        780     26
        782     18
        783     27
        784     27
        785     35
        981     18
        787     35
        788     22
        789     31
        791     31
        795     26
        796     26
        799     33
        957     36
        801     33
        805     40
        806     40
        807     23
        808     26
        809     23
        809     26
        815     40
        816     40
        817     40
        818     40
        819     31
        820     31
        821     34
        822     34
        823     35
        824     35
        825     26
       1142     20
        827     26
        828     39
        829     39
        834     36
       1342     18
        837     36
        838     36
        839     25
        840     25
        840     37
        841     25
        846     28
        847     26
        848     26
        849     26
        850     26
        851     26
        852     35
        854     24
        856     25
        857     24
        864     18
        865     18
        866     18
        871     24
        872     17
        881     35
        881     33
        875     28
        881     32
        881     18
        872     23
        872     24
        881     19
        872     26
        881     29
        881     28
        881     27
        881     26
        872     32
        881     24
        881     23
        875     18
        881     22
        881     20
        883     25
        884     25
        888     26
        889     26
        890     28
        891     28
        891     40
        898     27
        899     27
        900     18
        901     18
        903     25
        911     29
        904     32
        906     25
        905     32
        908     32
        909     32
        910     29
        911     17
        914     17
        918     33
        919     33
        920     33
        923     29
        932     26
        927     17
        926     17
        926     29
        931     26
        930     29
        938     27
        941     36
        941     27
        943     26
        945     27
        945     28
        948     18
        953     37
        954     36
        954     37
        962     27
        961     27
        956     39
        958     36
        959     36
        960     36
        963     27
        964     26
        965     26
        966     26
        968     32
        969     32
        975     22
        974     17
        978     22
        978     27
        979     22
        980     22
        983     20
        987     20
        983     24
        986     23
        986     20
        984     24
        985     23
        988     18
       1182     30
        990     18
        990     23
        991     18
        998     38
        999     27
        999     30
        999     38
       1000     27
       1003     21
       1004     26
       1005     26
       1006     26
       1008     20
       1384     33
       1010     20
       1011     30
       1013     32
       1014     35
       1015     35
       1016     35
       1017     35
       1018     35
       1022     25
       1020     26
       1021     35
       1021     26
       1277     22
       1024     25
       1028     35
       1029     35
       1033     23
       1034     23
       1034     40
       1035     40
       1038     26
       1038     33
       1038     38
       1038     40
       1039     26
       1039     33
       1039     37
       1039     38
       1039     40
       1040     26
       1040     33
       1040     37
       1043     37
       1044     37
       1045     37
       1046     34
       1048     31
       1049     35
       1052     35
       1053     25
       1054     23
       1055     23
       1056     36
       1058     30
       1059     40
       1060     40
       1063     25
       1064     25
       1065     34
       1066     25
       1066     34
       1068     25
       1069     28
       1072     28
       1072     21
       1073     21
       1101     20
       1075     21
       1078     24
       1079     40
       1080     40
       1081     20
       1083     33
       1089     22
       1090     22
       1091     27
       1093     20
       1097     37
       1094     20
       1094     27
       1095     20
       1095     27
       1096     37
       1097     26
       1098     26
       1098     37
       1099     17
       1100     17
       1103     20
       1106     35
       1112     35
       1111     35
       1110     35
       1113     29
       1114     29
       1115     35
       1116     35
       1118     22
       1119     24
       1125     19
       1126     23
       1127     23
       1128     23
       1129     30
       1130     30
       1131     30
       1133     20
       1133     34
       1134     17
       1134     20
       1134     34
       1135     17
       1135     34
       1136     22
       1141     20
       1141     39
       1143     32
       1144     32
       1148     18
       1149     18
       1150     19
       1151     19
       1152     19
       1153     28
       1154     28
       1155     18
       1158     20
       1159     20
       1160     20
       1161     20
       1161     24
       1163     20
       1164     20
       1165     20
       1166     39
       1167     39
       1168     39
       1171     31
       1172     31
       1173     31
       1174     38
       1176     29
       1183     30
       1184     30
       1185     30
       1188     30
       1189     30
       1190     30
       1191     36
       1193     21
       1194     21
       1196     33
       1196     38
       1198     17
       1199     17
       1203     34
       1204     29
       1208     28
       1209     28
       1210     28
       1211     18
       1212     18
       1213     32
       1214     32
       1215     19
       1216     19
       1218     31
       1219     31
       1222     31
       1226     19
       1227     19
       1228     24
       1229     24
       1230     24
       1231     24
       1233     23
       1234     23
       1235     17
       1236     25
       1238     25
       1239     23
       1248     21
       1249     32
       1250     32
       1251     27
       1253     27
       1254     27
       1255     27
       1256     31
       1258     31
       1259     31
       1260     18
       1261     18
       1267     20
       1268     30
       1269     30
       1270     30
       1273     22
       1274     22
       1275     22
       1276     22
       1278     22
       1279     25
       1280     22
       1281     22
       1282     21
       1283     21
       1284     33
       1285     33
       1286     33
       1296     26
       1298     26
       1302     32
       1300     26
       1301     26
       1303     32
       1304     32
       1305     32
       1306     32
       1308     33
       1309     25
       1310     18
       1311     18
       1312     36
       1313     27
       1314     27
       1315     27
       1316     27
       1318     26
       1319     21
       1319     26
       1320     21
       1320     26
       1321     21
       1321     26
       1323     26
       1324     26
       1326     39
       1327     39
       1328     39
       1329     35
       1330     35
       1331     35
       1333     23
       1334     23
       1335     23
       1336     20
       1338     26
       1339     18
       1340     18
       1341     18
       1343     29
       1344     29
       1345     39
       1346     39
       1347     39
       1352     40
       1348     40
       1349     37
       1352     39
       1362     27
       1350     37
       1350     39
       1361     27
       1351     39
       1360     27
       1357     40
       1356     40
       1356     39
       1355     40
       1355     39
       1358     35
       1359     35
       1363     33
       1364     33
       1368     22
       1369     22
       1373     33
       1374     33
       1375     33
       1376     32
       1376     34
       1377     32
       1378     40
       1379     40
       1380     33
       1381     33
       1382     33
       1383     33
**************************************************
     Configuration num.      1
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96039204861856       5.229478330651239E-002 -3.613850269027608E-002
  5.156806708636405E-002   7.93244769553725      -4.048554734902958E-002
 -3.742633668249381E-002 -4.278540796047686E-002   7.96239727101766     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137814712794939       0.195158901176179       4.823110291875846E-002
   4.20300466518557       0.156713941715352       4.251696100448286E-002
  0.236859524056729        4.09063765117027       1.247275531520480E-002
   7.88848781969881        7.75431388204480        3.94112225011248     
   4.15009827294343        4.20115901038115       4.527995324960003E-003
   3.84156606533688        7.81262092409232        3.96938415228847     
   7.78421539763177        3.86640996863357        3.94372328635087     
   3.88886195572347        3.77575910690849        3.97403958990574     
   2.01335923664487        1.98536316536436        2.01099969742968     
   5.99359537194644        2.01167828078077        1.99319857160302     
   2.03913255546472        5.95171884426543        1.99088290589219     
   6.01944459520237        5.97761853532315        1.97282400032068     
   1.99451035583619        1.96393855728352        5.99238212383212     
   5.97474828920441        1.99011681514451        5.97425479567507     
   2.02028616503907        5.93024636578383        5.97208374994203     
   6.00053191549007        5.95628132970991        5.95406261369059     
   2.25280770637176        1.56864834935239       0.149026683995148     
   1.70378764014366      -3.969456384682379E-004   2.40570982442619     
   7.90967286519386        2.35934150168242        1.60998546779020     
   5.57178054106407        2.27779854656447       0.116273945110754     
   6.30826089544223       0.126398562375196        1.61360060479308     
   4.07753376107347        1.66383773083165        2.37628491904695     
   1.60521360940672        6.20583678925382       0.135558434295350     
   2.32312094620765        3.97135324845674        1.61667047090185     
   7.91896698085094        5.69055226336466        2.36262803844805     
   6.29063745798043        5.56381727458514       6.393806356047090E-002
   5.67905300100140        3.89665093916125        2.37278195682846     
   4.12002425950290        6.26500636611244        1.58304006704558     
   1.77400574727906        2.40240798345576        3.87330192372617     
   1.75227054477358        7.88992565474041        5.62833702478913     
  4.792825597250321E-002   2.20996819128525        6.31649643108528     
   6.41537918677985        1.74521345382035        3.87001562089803     
   6.27552230793371        7.89927233249830        6.27533059793098     
   3.94102399755968        1.71798282422948        5.66824650236125     
   2.47308050098347        5.69759792209641        3.84621174992153     
   2.28808873500874        3.97058436452573        6.31584972058111     
  7.368749485457170E-002   5.63639814239844        5.63825019418579     
   5.74807985522653        6.39160456544482        3.88176531372547     
   5.72564880332101        4.01335000446139        5.63281288435943     
   3.96684287257232        6.22407010141055        6.30591794801841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236860502780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.473323861914152E-004  4.200898409748419E-003  1.755557813230854E-003
  2.521708518402280E-003 -2.614823328322274E-004  1.406292188032637E-003
  9.541632888406961E-004  4.149372428793838E-003 -1.454107449240072E-003
 -6.083361401579879E-003 -5.365635436293314E-003  5.248619441988230E-004
  6.162910617358687E-003  6.368970624185824E-003 -1.336815633057095E-003
 -1.012446041535758E-003 -4.131816297024703E-003  9.212337871095516E-004
 -1.553323939285726E-003 -2.947774896657385E-004 -6.029284320085594E-004
  1.905504534294503E-003 -6.997591122346104E-004 -6.429249618089516E-004
 -1.227287417475988E-004  1.372633796004961E-003  4.537329873263632E-003
  2.042432587161519E-005 -4.201165163096546E-003 -1.218728316939497E-003
  3.792214118607741E-004 -5.538584451488191E-004  2.714483095021261E-004
 -2.462135039423356E-004  1.599803785269924E-003  6.978602088125172E-004
  3.345876503543675E-005  2.673912552155998E-004 -1.046691148404651E-003
 -3.224690289457483E-004 -4.729456529429369E-004  1.831629530415750E-004
  7.107970884280230E-005 -1.580419335408573E-004 -1.326231278877300E-004
 -3.451785423667267E-004  3.032106407570142E-004 -2.233177988894888E-004
 -3.167556431372795E-003 -1.277145571032881E-003  3.817438359877419E-003
  4.678511809558702E-003 -4.017250646721889E-003 -4.190010989039454E-004
  2.765737540932036E-003 -2.305039191823628E-003 -9.052492949361733E-004
 -3.064259941708487E-003 -2.205159531325659E-003  3.888029809922262E-004
  1.809550135573383E-003  5.557411541095358E-003  2.335114800523708E-003
 -2.814744627334671E-003  2.847227763412371E-003  3.808214643763138E-004
  3.499331410659585E-003  1.046408057544990E-003  3.211217853502182E-003
 -4.517645646771756E-003  3.484549785724782E-003 -7.270929193061345E-004
 -6.094171510793164E-003  2.537454664017220E-004 -4.737959652439697E-003
  2.129679587576744E-004  4.536961435658497E-003  3.950042082340853E-003
 -1.967732722558265E-003 -3.996880056454020E-003 -2.412781713507457E-003
  5.521435879797120E-003 -1.095488485241094E-003  4.185312753061776E-003
  3.301669202218139E-003  9.238504267515482E-004 -6.358399760923560E-003
  2.977529718318337E-003 -1.884960429760841E-003  1.807951754769478E-003
  7.024061900277513E-003  1.653367120294685E-003  1.423738664698509E-004
  2.193151786677615E-003  3.115056242170866E-003 -4.593167774791637E-004
  8.556105404061383E-004  1.735170693140208E-003 -3.414304148661780E-003
 -6.143014332412072E-003 -1.478223536311484E-003  6.478125712593940E-004
 -3.429535789696203E-003 -1.319156423445513E-003 -3.371105878846962E-003
 -2.503123356657547E-003  1.646699682716816E-003 -7.333752066012220E-004
  2.128635660094030E-003 -1.143405850826247E-004  1.541998628741175E-003
 -4.567281472779322E-005 -5.726445405423306E-003 -4.273949581139050E-003
 -1.317245898805222E-003 -1.163671087466095E-003  3.654954069090681E-003
 -1.941868801514170E-003 -2.625356160105535E-004 -1.208496693742252E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.216133816624984       0.352247462516456      -1.646205212780092E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.464312050472533E-002  5.252484065486766E-002 -6.337404912814669E-002
**************************************************
     Configuration num.      2
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94146520219582       3.893402553329105E-002 -6.225029480352307E-003
  5.132152964128325E-002   7.92352681656648      -2.840033860689040E-005
 -3.719958811147064E-002 -4.252619129712866E-002   7.91415685094903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131978995831968       0.206270711647497       3.723009735665068E-002
   4.19683831493189       0.146884977954757       5.405492106563324E-002
  0.225591752999353        4.07825164157259       3.724192343788223E-002
   7.86477318592035        7.72937739481081        3.99281833755350     
   4.14366701410624        4.17918645519983       4.001121992508407E-002
   3.82384360968751        7.78720919497135        3.99719804359572     
   7.76434542623999        3.85585966474598        3.97432063018107     
   3.87741033805680        3.75797917261120        3.98789370912191     
   1.99951894705398        1.96421404997000        2.02087034279298     
   5.96115924392326        1.98987769412921        2.00343036607067     
   2.03833086588953        5.94145986489417        2.01597218759589     
   5.99169004862750        5.95366769374720        2.01018665407817     
   1.99485232131723        1.96503995151553        5.98328350931083     
   5.95345925687942        1.99283991185637        5.96382180860744     
   2.02845784673997        5.91188418907876        5.98885272946237     
   5.98779772958952        5.93924189010578        5.97232751506508     
   2.25305589289966        1.55178262281083       0.178659649782542     
   1.75760343861422        7.90914686949749        2.37965641508993     
   7.88313148549227        2.32687725064243        1.66404364451189     
   5.53360281829652        2.26173060732092       0.154745775631241     
   6.26187127316148       0.145323240836706        1.63068479638000     
   4.06322061291987        1.65993623697137        2.40027310862371     
   1.59331261581168        6.23025113939054       0.140439544798667     
   2.32697187369254        3.95744495118312        1.65151384285685     
   7.87020341179047        5.66968237226942        2.38807635194656     
   6.24902897437750        5.52207787284830       8.707547512249279E-002
   5.65703899471594        3.89167660063839        2.38898421489593     
   4.10653619381135        6.26198753900754        1.61585555545283     
   1.73637516610697        2.39254038812242        3.85191213048005     
   1.75504442078441        7.87322512344077        5.67064506909419     
  4.924390843706068E-002   2.21468424336063        6.26004722083430     
   6.39637674348087        1.74548001053061        3.87670438836006     
   6.26943778305248        7.88178198906489        6.29549862702123     
   3.89712580989345        1.69742814167903        5.63805938684325     
   2.48740305935711        5.70237217794154        3.83159240925824     
   2.28063096873409        3.97718556879200        6.29333647954070     
  8.740378737910622E-002   5.65219237746730        5.60719714669603     
   5.73187374833386        6.36958022685582        3.91428697235760     
   5.71242725516035        3.99297186315755        5.64628601508966     
   3.95586463266382        6.24348678641588        6.29299105570483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.104053240226     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.455561397842784E-002 -0.105473944666591       6.126315096366870E-002
 -0.191375298424271      -4.662714327672339E-002 -5.224934758677235E-002
  4.792149485944612E-002  0.105993635191237       5.592773826451487E-002
  4.760400363635078E-002  0.148489200484458      -1.664876164811240E-002
 -9.081843736231324E-002  7.412121583468442E-002  9.261339632714155E-002
  8.275643114350376E-002  3.037555205145528E-002  4.387883438808052E-002
 -4.439693401862108E-002 -0.105464130119815      -0.116687148538895     
 -3.096524427965213E-002  6.180444555702589E-004 -0.173058774590106     
  5.385679740176048E-002  0.127974568615283      -8.871114679963906E-003
  0.129559078566699       0.405634233726114       0.495678937356035     
 -0.146092267602993       5.773886162903036E-002 -0.520032464597926     
 -2.997019903343813E-002  7.544635443469142E-002 -4.656876321068156E-002
 -0.205633357889619      -0.159195334673901      -0.156775339577121     
 -4.338237315819785E-002 -0.264136366173139      -4.084890025075208E-002
 -0.182060702037827       0.415562695860003      -0.208871062244605     
 -7.169549407161826E-003  5.057834891666989E-002 -0.127644806999545     
 -6.149671154937185E-002  0.176900111881630      -0.289687615363181     
 -0.106036231809900      -5.781891483974502E-003  0.152362145987454     
  1.659002917132964E-002  0.120712222239347      -0.311669772506776     
  0.132853601598567       5.956966026579018E-002 -0.316310797715921     
  0.114743289959641      -0.496313059396274      -7.729743639571578E-002
 -9.725365695783933E-002  5.429756112939388E-002 -4.886135713609142E-002
  2.795670424932621E-002 -0.334874854585834       0.373796011125161     
 -0.123639573478550       0.121379349478560      -0.135598389063886     
  0.277370780946598       3.885048108494662E-002 -5.892972371379544E-002
  0.141418623380277       0.113022948019077       0.149016551850301     
 -2.955145644685713E-002 -0.162411972750467      -4.469658448271330E-002
  4.349546962770105E-002 -9.313509089666241E-002 -1.710631540731105E-002
  0.137007296314354      -5.059132099639137E-002  0.362743817273113     
 -0.121405244572146       8.217930089066605E-002 -0.164445991535593     
  0.132703639643248       7.117577259036866E-002  0.239798031250273     
 -7.655311774437884E-002 -9.250191411091407E-002  7.849260215629406E-002
 -4.291898302464685E-002 -2.230224811606357E-002 -1.528164255702750E-002
  0.272800951827884       0.172274008393806       0.122968280883306     
 -0.101826075319317      -0.164322167972095       0.458069569064753     
  6.082148976685214E-002 -0.222894638026941       7.031085644504181E-002
 -2.420679341979826E-002 -0.140198470293666       8.691057626810826E-002
  1.555352809906248E-002 -1.849031913005965E-002  6.677105190322538E-002
 -4.790257318612803E-002  0.205237161213671       1.404045455173600E-002
  1.750003303540191E-003 -0.228295322422145       3.083094274170773E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2326272019512        15.7032584163336        19.5453653684003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.968979949775307       -4.19015731509607       -3.17367699131401     
**************************************************
     Configuration num.      3
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93931121714353       3.471399177509914E-002 -2.407869667000823E-003
  5.129513437995979E-002   7.92210623657811       3.656893233165759E-003
 -3.717935063744401E-002 -4.250305602236295E-002   7.90985135855293     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129971188365186       0.207300169163167       3.567961369455368E-002
   4.19719110628312       0.143596325204399       5.413470928395315E-002
  0.224227716743331        4.07677530194792       4.021845760073667E-002
   7.86105121738281        7.72299834784053        3.99859908546565     
   4.14269338086895        4.17527667176506       4.423617523540926E-002
   3.82162689460656        7.78240156369158        3.99950607397617     
   7.76164301499243        3.85152739480755        3.97803417977215     
   3.87488978516518        3.75418096612524        3.98885280625184     
   1.99725186870415        1.96009844185309        2.02291668399269     
   5.95629273064268        1.98383193533666        2.00549278435330     
   2.03920938633379        5.94051826724956        2.01833250579175     
   5.98887391476888        5.94865161340183        2.01433732420795     
   1.99523135498134        1.96525527668174        5.98234079349846     
   5.94825728039219        1.99139947774624        5.96260146667140     
   2.02809009600726        5.90715064967626        5.99176547845801     
   5.98653912926161        5.93382138818192        5.97649240857630     
   2.25423790918263        1.54926199698702       0.185814799442074     
   1.75469153486362        7.90832610796739        2.37996307256553     
   7.88239189557109        2.32428554861971        1.67209915933418     
   5.52849849542618        2.25953807116977       0.163354180003860     
   6.25271129023057       0.146735687547241        1.63280370153249     
   4.06285091670331        1.66125068744382        2.40425460955163     
   1.59522779628087        6.23517335354317       0.138676298583749     
   2.32778847018774        3.95390970776149        1.65655035250791     
   7.86331187921301        5.66567592654059        2.39079374338385     
   6.24065917547858        5.51228858042444       8.920232286306096E-002
   5.65515379140810        3.89001423166527        2.39033526434871     
   4.10169768882381        6.26084761529644        1.62090866634340     
   1.72782615651562        2.39129441315022        3.84808124894131     
   1.75780199325996        7.87126235855744        5.67689482704137     
  5.104931017118040E-002   2.21478457560923        6.25466207880682     
   6.39365768207636        1.74011420210469        3.87799703257480     
   6.26953135249374        7.87547617524497        6.29753299925438     
   3.89289576747411        1.69417142524767        5.63531066856205     
   2.48813511469971        5.70264825788963        3.82665464561914     
   2.28013593486283        3.97408572632283        6.29064019311559     
  9.150662539822499E-002   5.65590750179784        5.60221161105891     
   5.73175323685733        6.36303634910599        3.91902485346798     
   5.70801384016459        3.99198826725437        5.64870613292319     
   3.95696356349769        6.24421660165365        6.28993265849303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.059856081782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.149208681660637      -9.592110119581387E-002  5.876422487708433E-002
 -0.249745449044576      -4.390475197757923E-002 -4.871241536137409E-002
  5.038593948012991E-002  8.616701759709791E-002  8.008834349695818E-002
  6.651153185745087E-002  0.173447928492456      -5.592410377875452E-004
 -0.101679982037653       6.058702628846675E-002  0.119952738307877     
  0.102424352318392       2.750226616612533E-002  5.706900509515589E-002
 -5.769689149422381E-002 -0.128458091611424      -0.149810433471189     
 -1.923067948205956E-002  9.389390024035663E-003 -0.209722555566761     
  5.958677361280351E-002  0.164825736558739      -1.881965844354948E-002
  0.168026873427881       0.526064801056261       0.572004005758776     
 -0.184211560920996       6.265621746749579E-002 -0.618668217580586     
 -7.851054299666660E-002  8.034508446631450E-002 -4.263780697278789E-002
 -0.236409544213787      -0.204422839458724      -0.160799696272642     
 -6.676315077870740E-003 -0.290359297575276      -3.231476435743416E-002
 -0.150672008349375       0.499921319459607      -0.250975707113524     
 -6.615191564233935E-003  7.468017131127938E-002 -0.172044701331720     
 -6.291752680950682E-002  0.184592634818011      -0.371817263324881     
 -0.109727226635292      -3.271445723773643E-002  0.177048114072797     
 -2.816578509252161E-002  0.113422255852986      -0.349810376602363     
  0.153532095679677       5.281597688176962E-002 -0.402184645188004     
  0.142530430570349      -0.585451077344901      -9.648467102474513E-002
 -0.135534079348031       4.115724309673723E-002 -3.532677054646507E-002
  2.157265806250435E-002 -0.383135726511842       0.428629354560369     
 -0.135705323509112       0.150885144007946      -0.152008872586481     
  0.330024346223931       4.440630452125926E-002 -8.213698822077722E-002
  0.173988207546977       0.144456667129242       0.157990063371026     
 -3.630233373401515E-002 -0.193531483181255      -3.361005386061552E-002
  8.566502438279092E-002 -9.658124549849119E-002 -1.949249979144330E-002
  0.171412172561980      -6.285471953687058E-002  0.442446815932575     
 -0.137538142931200       9.158154745543336E-002 -0.187035290655660     
  0.125240500343223       8.043736135266071E-002  0.266178572788566     
 -9.257973008757418E-002 -8.323558414233310E-002  9.291871482646520E-002
 -4.991769947401106E-002 -3.554543074638473E-002 -4.498918568423669E-003
  0.277082135654955       0.188014838239167       0.129142811051821     
 -0.109265679012123      -0.181276865215521       0.556292355289619     
  6.325438755809878E-002 -0.225166351130257       7.284359023629808E-002
 -5.043474385148822E-002 -0.169781093111957       0.106625517804868     
  5.493431439548817E-003 -1.225068515563553E-002  7.623762126116961E-002
 -3.661155192074095E-002  0.210166451570520       1.541582345291900E-002
 -3.825684883652396E-002 -0.255121022082105       2.850410586186233E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6396977581658        17.3403462643339        21.0820571404244     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.850940477208280       -4.20879366235014       -3.18403246590216     
**************************************************
     Configuration num.      4
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93756551301597       3.059557821006988E-002  2.149345849743550E-003
  5.126678440500194E-002   7.92046680612232       7.457327749437741E-003
 -3.716507361673117E-002 -4.248673467729665E-002   7.90681394370510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127560930484015       0.208107857465591       3.424055700625505E-002
   4.19777412395699       0.140268196826571       5.471092785206857E-002
  0.222744631774386        4.07463455711241       4.370282564678032E-002
   7.85707870609065        7.71642412775390        4.00575550888747     
   4.14221157212313        4.17124626721831       4.864321347186465E-002
   3.81952602936953        7.77758072355211        4.00305480682920     
   7.75934030361029        3.84735711893630        3.98319138004670     
   3.87266286408491        3.74996876251422        3.99123164858257     
   1.99491328749358        1.95644833513760        2.02518768237092     
   5.95185551325035        1.97789756893772        2.00947200356214     
   2.03980414870117        5.93992045479337        2.02062555445506     
   5.98592523163975        5.94436552808453        2.01960766647660     
   1.99581699966020        1.96629622049932        5.98132801665383     
   5.94280583376135        1.98905808039006        5.96313585938146     
   2.02735222981576        5.90253542483016        5.99596000604878     
   5.98567674784383        5.92872997079317        5.98283632172457     
   2.25707807457303        1.54805543584288       0.190774404269183     
   1.75088323744100        7.90795206383590        2.38219381516732     
   7.88265404902659        2.32359246861352        1.67941497666249     
   5.52485471001630        2.25844418329501       0.172311802999738     
   6.24408999774504       0.146898845926988        1.63437897487561     
   4.06255679014079        1.66191142777746        2.40897300701956     
   1.59815858424532        6.24147364030375       0.138568502538040     
   2.32855181220037        3.95116933051687        1.66179577418713     
   7.85882692938915        5.66247429718992        2.39403011686149     
   6.23247781550077        5.50109680970616       9.181400727290719E-002
   5.65286831530840        3.88954432931278        2.39057723988469     
   4.09745779538332        6.25966428111249        1.62799511077925     
   1.71950272243054        2.38899207410142        3.84535546239550     
   1.76063552941941        7.86874783388244        5.68526940656354     
  5.248724816963292E-002   2.21486960265593        6.25248890245923     
   6.39223682778534        1.73327564004077        3.88195535249781     
   6.26960223764959        7.86817641999565        6.30035470141144     
   3.88845115789628        1.69158679879698        5.63253905459156     
   2.49086599402072        5.70315709251132        3.82312416894112     
   2.27937559717086        3.96919043274772        6.29025073369369     
  9.496387851557958E-002   5.65986129024938        5.59887436908397     
   5.73183080264637        6.35811705117489        3.92582128419300     
   5.70403354461723        3.99158259031978        5.65287296493818     
   3.95820881745055        6.24434218724861        6.28828045400043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.015083819570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.198393791347518      -7.478593249950205E-002  5.642156547096888E-002
 -0.308892064714539      -3.840490433808563E-002 -5.455667311501308E-002
  5.638423666508173E-002  7.249765777391713E-002  9.105045416544895E-002
  0.101222701491479       0.195519400240627       1.714352782545410E-002
 -0.130442785652510       4.541295743529988E-002  0.139717697157714     
  0.117616272607240       2.380430275134163E-002  6.795447971077269E-002
 -7.315645699077811E-002 -0.133743754612619      -0.169747328969882     
 -1.664180737882746E-002  3.269715186210576E-002 -0.239063505273978     
  7.461885441824032E-002  0.196734384451985      -4.959896896658347E-002
  0.207205864061787       0.643446955522728       0.617694215036703     
 -0.210443778461772       6.486194246696296E-002 -0.681567797890160     
 -0.101803739556171       7.689668698695495E-002 -3.512925664501795E-002
 -0.280956089068317      -0.266031158670862      -0.147956617053816     
  2.887675663769140E-002 -0.297397046588718      -2.432830035901208E-002
 -0.111824975859203       0.569882549023858      -0.283534042129491     
 -1.274616750719765E-002  8.477520734866832E-002 -0.219943708134955     
 -6.924473432449429E-002  0.188072634791160      -0.420348719686411     
 -0.108797326478281      -5.511755257815455E-002  0.192747418656222     
 -7.691054205954138E-002  9.394465538945562E-002 -0.377980628542870     
  0.170623236116157       3.648436169312207E-002 -0.481677333546533     
  0.175966434494252      -0.664848554751635      -0.109116475697461     
 -0.172556506824035       3.100619877641446E-002 -2.271693212937987E-002
  1.053523359876853E-002 -0.438850552155041       0.471760139501326     
 -0.149207563978884       0.173888640979621      -0.170220618697771     
  0.359067556333927       4.389528016136793E-002 -9.670372044395024E-002
  0.213559098772625       0.188483124599372       0.175672260020480     
 -3.935117644631564E-002 -0.236623929070119      -8.070446312769923E-004
  0.127104385537843      -9.524172572114926E-002 -3.435469774997845E-002
  0.203392491691600      -6.331904498282782E-002  0.516764709390020     
 -0.159751374899257       0.108180617952383      -0.219792855377621     
  0.123220482225142       8.981766674430436E-002  0.288805058039565     
 -0.110528229093822      -5.777745119846457E-002  8.702621920347886E-002
 -5.564196130053078E-002 -4.373060242649762E-002  2.088413325349048E-002
  0.289949700377382       0.205016340725073       0.134617336477874     
 -0.125513904355603      -0.206707580306227       0.646894994211335     
  6.450725679464429E-002 -0.196098267430563       7.281469245458845E-002
 -7.306680439819423E-002 -0.210490218113986       0.124513572680337     
  1.977632083502328E-003 -1.038993205626151E-002  7.304930106693990E-002
 -2.643620177509130E-002  0.207572545913957       5.858498099477417E-003
 -8.191760245383113E-002 -0.284053395270282       3.709349171903006E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.3480579779455        19.0694985663323        23.2757357937182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.16409906263519       -4.48602900822105       -3.49845370623163     
**************************************************
     Configuration num.      5
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93621039841671       2.674224672613238E-002  6.612711788800817E-003
  5.123840359362873E-002   7.91912513547117       1.167774283907043E-002
 -3.715309236030805E-002 -4.247303782664504E-002   7.90426494928297     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.125133603772810       0.208884080373741       3.266911397658286E-002
   4.19842232037696       0.137011533870072       5.564480018185206E-002
  0.221484244908869        4.07260734386920       4.707542130252178E-002
   7.85310650589171        7.71016673800431        4.01361726601124     
   4.14244279474233        4.16714628838334       5.344865514563498E-002
   3.81734782611847        7.77278895186377        4.00699218404187     
   7.75776976768987        3.84391972517426        3.98860122085019     
   3.87079920860260        3.74569323767035        3.99444891129829     
   1.99248558520720        1.95285937155924        2.02781499386622     
   5.94740564899881        1.97302229217064        2.01372919346392     
   2.04015761556003        5.94005594375821        2.02216125599864     
   5.98298463547226        5.94039049623712        2.02530367620222     
   1.99591999988029        1.96694513385410        5.98007686706427     
   5.93735196184824        1.98678895110757        5.96447884966033     
   2.02726294777850        5.89854647641314        6.00136850754244     
   5.98453456611276        5.92432748172579        5.98954325728991     
   2.26120806425907        1.54690393947960       0.195213959080335     
   1.74747474051087        7.90772410901510        2.38593321595325     
   7.88328785740795        2.32312880576718        1.68505292242082     
   5.52152903691664        2.25815653730886       0.180581048837482     
   6.23559282528267       0.146603218189867        1.63608534196501     
   4.06285893318091        1.66110435244040        2.41403436853563     
   1.60201734270330        6.24604581863102       0.140993432828104     
   2.33052386857550        3.94721274601194        1.66608954338562     
   7.85474164405962        5.65965356017182        2.39742073525324     
   6.22473392538381        5.49145767547823       9.473865587483847E-002
   5.64887616658874        3.89055582470159        2.39037268628099     
   4.09281059913945        6.26064447507499        1.63411670091756     
   1.71186433770784        2.38739593590004        3.84409480731138     
   1.76311309921559        7.86619954803385        5.69411015247996     
  5.500838997413268E-002   2.21471881660962        6.25260547577638     
   6.39149229793572        1.72585402823994        3.88483838612493     
   6.26975912748402        7.86053321509086        6.30281656770403     
   3.88349984118047        1.68958799170673        5.63133571792776     
   2.49519941869522        5.70322212667153        3.82066112963038     
   2.27890259232481        3.96389623050701        6.29029534770940     
  9.894064478879308E-002   5.66395406243640        5.59729199465557     
   5.73106342003936        6.35380711907689        3.93351595576931     
   5.70031525169815        3.99256528451808        5.65707509315570     
   3.95944326506516        6.24385762825789        6.28557607250346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.970748081068     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.242869732272963      -5.253355678559963E-002  5.536831604223810E-002
 -0.362452773202046      -2.750059742354380E-002 -6.733377714247300E-002
  6.648812332159085E-002  6.200090878249603E-002  9.746692098412961E-002
  0.135064489571833       0.214176029043399       3.441889511093769E-002
 -0.171419987106971       3.091164033444553E-002  0.152247307847919     
  0.131878500763102       2.116926296857038E-002  8.400214757313965E-002
 -8.883052451721037E-002 -0.138700688391549      -0.182852252163087     
 -2.066049666007557E-002  6.268328571741588E-002 -0.264818145979541     
  9.714542816877914E-002  0.226835313304778      -8.735243635789887E-002
  0.246799000100594       0.734851248027291       0.645140705826410     
 -0.214708820885010       4.742700078669815E-002 -0.692912801972965     
 -0.133685557909903       8.403479369137098E-002 -3.074139840561206E-002
 -0.311138042670256      -0.322191894703021      -0.125828491647335     
  6.449013380319613E-002 -0.301038424798233      -2.149211834163230E-002
 -7.759568932476651E-002  0.621472894942725      -0.323205105823382     
 -1.346422695210725E-002  9.026263956957564E-002 -0.265644109448256     
 -8.667872641996598E-002  0.184053385735237      -0.451959150437341     
 -0.110213007540692      -7.088709403280241E-002  0.202515176362669     
 -0.129768215657919       7.103464527137582E-002 -0.395238422664169     
  0.189372501537954       1.118713501369931E-002 -0.552654261995692     
  0.217409995112125      -0.729025988476186      -0.121446713042934     
 -0.209757095985056       2.852125470478913E-002 -1.480407400071911E-002
 -1.206775626294495E-002 -0.479609591552034       0.486879325173616     
 -0.168768061595797       0.202699935188661      -0.178979422423965     
  0.385902617822098       3.816756486535190E-002 -0.102446796854035     
  0.257409702554937       0.235089674258283       0.192534437033160     
 -3.196422816576520E-002 -0.291833308420004       3.743267261092099E-002
  0.175204844051478      -0.105007941553024      -4.217315944984357E-002
  0.230560538030667      -6.298689114702859E-002  0.576152693757202     
 -0.184560264659999       0.127026557529398      -0.251967328395169     
  0.108736028925819       9.610255877093651E-002  0.301067941396140     
 -0.127579673228562      -1.391638177879976E-002  9.149255020468883E-002
 -5.713925918920372E-002 -4.234834984515573E-002  5.485331888577618E-002
  0.306122480345843       0.215707902548164       0.134603257811738     
 -0.157717239122255      -0.231764574294640       0.708286640326914     
  6.507960900658141E-002 -0.155200462539131       7.382795127320639E-002
 -9.769590529944169E-002 -0.257226808748766       0.139109911847484     
  8.485373996377004E-003 -1.467631815673425E-002  5.863301797500898E-002
 -9.992249452976014E-003  0.191551822218195      -6.642450323625955E-003
 -0.126758883256012      -0.304504695401055       6.037949530809952E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8104742841561        20.6585137140584        24.8619744429591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.53139849904065       -4.88866457305219       -3.97590932437109     
**************************************************
     Configuration num.      6
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93497322220340       2.423807549427979E-002  1.084107379148272E-002
  5.121587579225616E-002   7.91872527117368       1.595113195363752E-002
 -3.714268808958705E-002 -4.246114377003384E-002   7.90205145621437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122624286340858       0.209920959484322       3.080655145718819E-002
   4.19912857361313       0.134430743637064       5.610893649935967E-002
  0.220917157072960        4.07145012183142       5.033034511783957E-002
   7.84929476719966        7.70635675756184        4.02186408065433     
   4.14256270106101        4.16415404817805       5.811863986421253E-002
   3.81458814211353        7.76915634326686        4.01114431711733     
   7.75662011949934        3.84291206911273        3.99425421218598     
   3.86952468079636        3.74272837369762        3.99772457047426     
   1.98961678488966        1.94993882432897        2.03070807927902     
   5.94370544830713        1.96979676049111        2.01856677485964     
   2.04054348271401        5.94100385101583        2.02368623682863     
   5.97997357641765        5.93729728569564        2.03094725258956     
   1.99591721696787        1.96835946794226        5.97903800625180     
   5.93172977878428        1.98579138070238        5.96620766438147     
   2.02686086364590        5.89558765676868        6.00757707796108     
   5.98332325326228        5.92169860087983        5.99602374129827     
   2.26605290647391        1.54666058202695       0.197779308808518     
   1.74413045349699        7.90888128260957        2.39106032623274     
   7.88318095148318        2.32450994516984        1.69062112104345     
   5.51874743014309        2.25966665762845       0.186396249126709     
   6.22868406637920       0.145169057353215        1.63815039029893     
   4.06264607353962        1.65866476595776        2.41935694798219     
   1.60478961281288        6.24961862137705       0.144679948827722     
   2.33233044441921        3.94418444088802        1.67004062503450     
   7.85210776392998        5.65962093309092        2.40022608327635     
   6.21665974265676        5.48305553358350       9.750330369795289E-002
   5.64405693755018        3.89364357143617        2.38883487881906     
   4.08878105117224        6.26266281270768        1.63960976580209     
   1.70495775316657        2.38778012786200        3.84531088649626     
   1.76413306556599        7.86568561007860        5.70191279383567     
  5.776857934497404E-002   2.21371701645496        6.25242007535666     
   6.39018487346065        1.71835186254012        3.88696465631385     
   6.27110981600874        7.85487833750253        6.30443252021854     
   3.87986392611608        1.68832336086012        5.63126434722871     
   2.49999055534977        5.70432923208137        3.81989963153938     
   2.27933980610804        3.96073662472246        6.29063149189614     
  0.104711620825522        5.66685988434587        5.59562613238612     
   5.72938023426755        6.35237055904883        3.94176062910510     
   5.69730969403885        3.99564056038747        5.66111328272167     
   3.96217600248771        6.24467170072617        6.28371503845842     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.931355464927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.285431894292877      -3.815478157946411E-002  5.621580652348646E-002
 -0.403848062514852      -1.145906582440535E-002 -7.738696099990042E-002
  6.357175063007207E-002  5.183407485298349E-002  0.102286842024114     
  0.163661891341339       0.227452338146267       4.631236671088231E-002
 -0.202067987312541       2.007766817341218E-002  0.158129501126922     
  0.151220878798628       2.606261601703196E-002  0.105159119038534     
 -9.803214447100400E-002 -0.146140428464652      -0.195012781312029     
 -3.316236070089115E-002  9.121767284471663E-002 -0.282808644437003     
  0.131096521767891       0.257706497984907      -0.121867136741854     
  0.266736291137259       0.786501299202967       0.632360510703659     
 -0.214670147176269       2.922720047205241E-002 -0.673245149139800     
 -0.151684964001298       0.109224410249834      -2.497890597142718E-002
 -0.328552884403705      -0.378088629125022      -0.104631245462645     
  0.111168981171041      -0.303257303495602      -2.339979264001793E-002
 -2.166583941996135E-002  0.683383918122259      -0.367533324494054     
 -5.447662392414441E-003  9.942140965918923E-002 -0.310303561984478     
 -0.113732445454193       0.182477284999190      -0.447488807751662     
 -0.111021679453083      -8.066680254922412E-002  0.201105496587609     
 -0.169287528848164       5.200615148393729E-002 -0.406279574085922     
  0.212041804226851      -2.588152384200667E-002 -0.581051618833838     
  0.251210547064916      -0.757531596503841      -0.136634554697813     
 -0.236570528176604       4.281530301406427E-002 -1.602660210461195E-002
 -2.988904537611775E-002 -0.499462332119832       0.486788830717521     
 -0.188495342294206       0.220961742117358      -0.179011791666559     
  0.395628840143533       2.276824553340411E-002 -9.933230232190876E-002
  0.305070655601689       0.277820550904014       0.208375225948469     
 -2.178201079642487E-002 -0.351087157642618       8.124022156535454E-002
  0.208629436950416      -0.116004805818243      -4.456379777553817E-002
  0.255431961405159      -6.939533511344124E-002  0.595701176996436     
 -0.198066256415031       0.129382140493129      -0.269232681668469     
  8.558886079716187E-002  0.108290030403906       0.311326641432664     
 -0.142449709164421       4.214723983660634E-002  0.105551476885431     
 -5.719039956868481E-002 -3.942131376693166E-002  8.961325908004043E-002
  0.308447986750430       0.224496279314575       0.129307092214761     
 -0.191713385867965      -0.254939316456117       0.734863841913969     
  6.329831939929227E-002 -0.128673494646884       7.628806612919362E-002
 -0.144752591992665      -0.293841945832662       0.153647024316622     
  2.757310495003759E-002 -3.209546889744973E-002  3.391131174011632E-002
  5.532856069319509E-003  0.162480685825883      -2.291691413202724E-002
 -0.188779702179184      -0.317553284746335       8.367195311479356E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.9255731247385        22.0053614123794        25.5621331985375     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.74217816918425       -4.99410058692386       -4.09317696331327     
**************************************************
     Configuration num.      7
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93485273084937       2.401385739770193E-002  1.131091372421911E-002
  5.121342111420787E-002   7.91869701079200       1.643802369742305E-002
 -3.714170787298069E-002 -4.246002319636622E-002   7.90184291659443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122336520620841       0.210025484898431       3.060903023010816E-002
   4.19917816988626       0.134188230834356       5.618052731588262E-002
  0.220886060871889        4.07132944066742       5.068150818974302E-002
   7.84898497450164        7.70604939387242        4.02277427110360     
   4.14261086132710        4.16391557188457       5.865227903134250E-002
   3.81428888364216        7.76884848581401        4.01167756217951     
   7.75654455616728        3.84286186493387        3.99487686344950     
   3.86938693113413        3.74248297546700        3.99812189466731     
   1.98931593653274        1.94961334349052        2.03103962365327     
   5.94337726209826        1.96957760020493        2.01919477179145     
   2.04056350664788        5.94115170350549        2.02390531468299     
   5.97962571655712        5.93704680542726        2.03160639351214     
   1.99597765385741        1.96854146269470        5.97898939998412     
   5.93116165911877        1.98567970484588        5.96646157375660     
   2.02677555699489        5.89529570506193        6.00822428563815     
   5.98321130131840        5.92147619696599        5.99672644060276     
   2.26642663050130        1.54668496933587       0.197954181168187     
   1.74369870199499        7.90893438300052        2.39169305257355     
   7.88316779987668        2.32466230938202        1.69123692844710     
   5.51844995872102        2.25984723851884       0.186896026515789     
   6.22791987713988       0.144802940212513        1.63845611158991     
   4.06254982580567        1.65826429646746        2.41999066493642     
   1.60504505052108        6.24983113522892       0.145237434673030     
   2.33241082696194        3.94394392109662        1.67054020103108     
   7.85190907881589        5.65972128928531        2.40054829505208     
   6.21589052160820        5.48229653038908       9.803179286445941E-002
   5.64360998307272        3.89397488117720        2.38877524152669     
   4.08838719051649        6.26280453112310        1.64022066848076     
   1.70439592218199        2.38792392294332        3.84555560758075     
   1.76414913779656        7.86579469306969        5.70276403550452     
  5.812064754945333E-002   2.21358757376123        6.25242838214480     
   6.39012013339251        1.71760077629746        3.88732424596521     
   6.27115872647934        7.85440377850227        6.30474238662703     
   3.87961149224230        1.68823236837204        5.63133726859196     
   2.50044530898112        5.70446919584615        3.82001361679046     
   2.27946153835050        3.96048772637604        6.29066230103208     
  0.105242954612616        5.66698360744274        5.59554440179743     
   5.72918629559533        6.35230442419939        3.94268312050169     
   5.69705973739423        3.99593588035087        5.66150837820315     
   3.96248591760793        6.24484749558340        6.28360405903730     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.928071154638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.291303073747870      -3.968378637063898E-002  7.232588195115057E-002
 -0.404153684786584      -4.643791955270717E-003 -7.486165408887473E-002
  6.781213323513376E-002  6.466635969753740E-002  9.463713379033684E-002
  0.175482522309364       0.228952956889992       3.887955906577728E-002
 -0.222476653188883       2.925397204370088E-002  0.153480425056203     
  0.159763687641970       3.765611787389152E-002  0.108197412900821     
 -0.112460186550393      -0.152585630611183      -0.197058253512370     
 -2.970325526119853E-002  9.396386206170815E-002 -0.286867564621960     
  0.137415607126649       0.265031266150931      -0.130029511554361     
  0.276331557807018       0.790188050734061       0.622224237232947     
 -0.215099287605220       2.182256646860312E-002 -0.667755369105184     
 -0.146657847962385       0.112702450041150      -2.257955573502570E-002
 -0.333700319553442      -0.388613834957444      -9.825170774103098E-002
  0.125686462401709      -0.303236231824322      -2.185735977843889E-002
 -1.444759858143450E-002  0.692500524707790      -0.378103166949992     
 -5.042780596461975E-003  0.100119130674137      -0.317778333913413     
 -0.129678484584525       0.178104716717616      -0.444868732069131     
 -0.102882996530787      -8.448911900563824E-002  0.196837151630620     
 -0.176016908834055       3.933665991291586E-002 -0.409271701307677     
  0.220360329504013      -4.115535755997991E-002 -0.585423931070580     
  0.271761320856085      -0.752909341625081      -0.137824785361032     
 -0.236619195554799       5.292215766748713E-002 -2.490023428202326E-002
 -4.103022482316011E-002 -0.508410017647869       0.485540754266702     
 -0.196481468154771       0.228634191061139      -0.183108009461734     
  0.398649694775006       1.309761990260422E-002 -9.051021396029475E-002
  0.330297557983677       0.295457740012008       0.212497443277439     
 -8.783335536839227E-003 -0.370783510148871       0.101859119895184     
  0.219583889298777      -0.125498101378039      -4.653127405417118E-002
  0.270103598013746      -7.293278234528618E-002  0.594870590670321     
 -0.202285257952512       0.125052704985732      -0.280789111921749     
  7.455107446439600E-002  0.115940823844330       0.313015998662093     
 -0.143063670704334       6.675996138715559E-002  0.108009451766087     
 -6.013005687578789E-002 -3.361739434220330E-002  0.105665590464972     
  0.315324663970301       0.224560084542440       0.130369794097397     
 -0.207626346337784      -0.265258786652557       0.742461840719815     
  5.871860808541632E-002 -0.120136153258112       8.192738230748561E-002
 -0.161213587669153      -0.304663638103221       0.162144214149498     
  3.249504131106273E-002 -3.718755925524921E-002  2.413304228296902E-002
  1.226185475258389E-002  0.147547136950125      -2.679338786643341E-002
 -0.206123626139239      -0.325891018136177       0.101350369433211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.0440105133959        21.8968057596832        25.8891104727517     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.03429549798989       -5.61175574524774       -4.67141835591629     
**************************************************
     Configuration num.      8
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93473606606046       2.380702779782136E-002  1.176868486637171E-002
  5.121103192959908E-002   7.91867724634555       1.692267252628961E-002
 -3.714079334357297E-002 -4.245897771563525E-002   7.90164835182775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122057995177313       0.210148952352720       3.041347702543748E-002
   4.19923866753657       0.133971334539029       5.624661471103380E-002
  0.220863328683432        4.07120055963928       5.103758382174652E-002
   7.84868516702970        7.70577212346394        4.02368176586548     
   4.14262074527824        4.16367985463222       5.916262658095002E-002
   3.81398481130809        7.76854624786028        4.01219174795765     
   7.75644769837324        3.84284449159160        3.99548313014576     
   3.86927458742878        3.74223005047143        3.99852287303230     
   1.98902123541068        1.94931143789674        2.03136646147984     
   5.94305468702791        1.96937966050704        2.01983615047730     
   2.04056594991181        5.94133139240927        2.02412603770960     
   5.97926876067887        5.93683562581386        2.03225544534126     
   1.99598259189726        1.96869358134532        5.97894155825913     
   5.93061663474173        1.98554614313554        5.96668974687710     
   2.02665742908788        5.89504516689281        6.00882702259804     
   5.98310999358509        5.92125412515818        5.99743048392699     
   2.26681060661813        1.54678147730580       0.198077724479553     
   1.74326821588670        7.90901803238660        2.39237979949033     
   7.88321040246584        2.32481449896455        1.69171386613113     
   5.51817770936644        2.25999379822914       0.187323443640863     
   6.22722502411918       0.144321062394673        1.63880260392473     
   4.06240626643636        1.65784992668898        2.42060149614661     
   1.60523937940628        6.25000906023109       0.145821602948604     
   2.33244342860751        3.94374828402441        1.67108928053952     
   7.85174881971996        5.65980555654058        2.40079395123840     
   6.21516940081895        5.48162963996926       9.857781377488288E-002
   5.64316405934861        3.89426588095371        2.38882252648586     
   4.08799880041922        6.26296847022119        1.64082964637281     
   1.70386218594751        2.38803102901388        3.84586562178192     
   1.76408928901600        7.86586012143134        5.70353671529590     
  5.849588072511303E-002   2.21350704060564        6.25244491440332     
   6.39000705345000        1.71690718088872        3.88771274531685     
   6.27124855508292        7.85390426632581        6.30514058908000     
   3.87941440301611        1.68816027150010        5.63150407192949     
   2.50083042842918        5.70459574501352        3.82025702553609     
   2.27961301812632        3.96023857263874        6.29078615117170     
  0.105775675612821        5.66712903673703        5.59550486345555     
   5.72895892717932        6.35221573157675        3.94358851317086     
   5.69677193172349        3.99625747313700        5.66189865860105     
   3.96275886276006        6.24497613267883        6.28348888335495     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.925566809230     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.290055090010085      -3.881050423198314E-002  6.718471911681530E-002
 -0.405733979586989      -6.806435383673397E-003 -7.952806833009761E-002
  6.632395644040451E-002  6.226124016810862E-002  9.776898773278558E-002
  0.171367687956419       0.226899083906539       4.187446120610937E-002
 -0.219745179858345       2.601189407273023E-002  0.154759525720938     
  0.157083007060569       3.279924906046226E-002  0.109776304359674     
 -0.108447276765247      -0.147854313312266      -0.196692048380490     
 -3.535257647665449E-002  9.555014546372943E-002 -0.285654394488473     
  0.139830389913445       0.267687669333445      -0.132294917340436     
  0.276870283842908       0.789349132398488       0.617451427653573     
 -0.214827770764628       1.925948014581879E-002 -0.664558560781756     
 -0.147580924038913       0.114355536982248      -2.191696947111977E-002
 -0.333064438288379      -0.393486628953630      -9.561776115561849E-002
  0.129238740096007      -0.301530464300643      -2.163518886078036E-002
 -6.383784675460909E-003  0.698061539584542      -0.382776567440852     
 -4.363614588264111E-003  0.101405659335260      -0.322094454518670     
 -0.132259225996525       0.176511133415963      -0.441846856559388     
 -0.102154395058587      -8.402771798456340E-002  0.195139219531872     
 -0.180597115972566       3.748443637519475E-002 -0.407249195635535     
  0.221816364199377      -4.358333034751205E-002 -0.582735695266208     
  0.273620185153807      -0.747929811033627      -0.139305751366234     
 -0.236693170390430       5.617086890055102E-002 -2.536598718459124E-002
 -4.130991409427739E-002 -0.508355014121524       0.482630208774670     
 -0.196769074236277       0.228241427119783      -0.184549124519249     
  0.397269472623367       1.211484028102503E-002 -8.824681144231827E-002
  0.334091831727232       0.297832900027586       0.211711651084564     
 -7.164055165030356E-003 -0.374857314953487       0.103861388285722     
  0.221202752364323      -0.126858608256241      -4.679626317462541E-002
  0.271793272325415      -7.368228221899671E-002  0.594085761757863     
 -0.202282826049941       0.124808667385392      -0.281171420554734     
  7.205248261419267E-002  0.116808566558243       0.314302878111163     
 -0.143474263224804       7.141194485216976E-002  0.107117865828757     
 -6.032283233989144E-002 -3.335856653848424E-002  0.107713492063338     
  0.312404693174573       0.225144494573203       0.128101360056927     
 -0.209445620330390      -0.266429171705567       0.739675695995845     
  5.809339614302793E-002 -0.117880754383464       8.061660778698462E-002
 -0.165817839397135      -0.307521249929231       0.162974377873210     
  3.527777721269625E-002 -3.821964043111435E-002  2.173117298607592E-002
  1.390775965319958E-002  0.144949483827161      -2.735045481030899E-002
 -0.211950620973707      -0.326387766227078       0.104787684668243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1244604654996        21.9254518163455        25.9127595234568     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.08163755343261       -5.69003664983415       -4.75462734475763     
**************************************************
     Configuration num.      9
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93463093483514       2.361206182342770E-002  1.222282062959650E-002
  5.120873955114458E-002   7.91866984691378       1.740373834199470E-002
 -3.713995676154445E-002 -4.245802134355697E-002   7.90147037024958     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121770786078502       0.210272724373551       3.022186716630830E-002
   4.19928910972123       0.133774240941037       5.631088027926921E-002
  0.220844462075455        4.07105275109239       5.141015050916944E-002
   7.84839829149561        7.70552412735459        4.02459660613574     
   4.14261892431356        4.16345964306681       5.965734002654689E-002
   3.81367045741543        7.76826948913947        4.01269094328918     
   7.75635612777980        3.84284584316185        3.99608822623089     
   3.86918112673398        3.74199998424090        3.99889774384225     
   1.98871840211690        1.94904110043090        2.03172965654928     
   5.94275599722522        1.96924308116825        2.02052653484764     
   2.04055229822668        5.94151762667730        2.02429265107574     
   5.97893398293648        5.93668252116794        2.03290810083319     
   1.99596582703479        1.96883352674137        5.97890822817424     
   5.93010444484072        1.98541797343767        5.96691937812444     
   2.02652600933327        5.89484155746518        6.00941540061284     
   5.98298177950817        5.92107077945578        5.99813394373055     
   2.26715553043747        1.54691588010698       0.198146018211202     
   1.74280445933040        7.90912880754596        2.39314406858958     
   7.88324769608988        2.32494173976507        1.69209779851457     
   5.51796095741642        2.26013075203532       0.187713217729319     
   6.22648218373818       0.143736932342927        1.63918319606683     
   4.06226807379515        1.65745161241399        2.42118769792263     
   1.60538163941905        6.25015363306162       0.146513521016930     
   2.33251754740233        3.94364638835955        1.67153631270581     
   7.85165272556106        5.65988597104486        2.40106093158095     
   6.21446399907723        5.48101451139331       9.913969028006507E-002
   5.64274050953440        3.89446305888231        2.38880549578062     
   4.08767407322051        6.26315058416317        1.64141115618828     
   1.70339312951924        2.38807550433175        3.84627696445317     
   1.76394454661008        7.86596139168209        5.70425420953644     
  5.895825742341874E-002   2.21350657802812        6.25249001460988     
   6.38983807791201        1.71619810389725        3.88811831122800     
   6.27138475262727        7.85343446830204        6.30554560731069     
   3.87924075135151        1.68816116608767        5.63169182459469     
   2.50125819837053        5.70472835871967        3.82057967030927     
   2.27967655895285        3.95997048928858        6.29088340175907     
  0.106273729866426        5.66723557139224        5.59553102230753     
   5.72878475547429        6.35211942937968        3.94455405680779     
   5.69644978608157        3.99653249887229        5.66223625750194     
   3.96296205454469        6.24506199002178        6.28340196089253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.923872972213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.293650973421841      -3.836901602734495E-002  6.812316467166431E-002
 -0.407488553135375      -5.048071157265365E-003 -7.987246035254898E-002
  6.608587438611292E-002  6.310844814254961E-002  9.674019573988223E-002
  0.172828951937262       0.226304081241330       4.280315433001559E-002
 -0.222035121404749       2.432205040778803E-002  0.154737919810010     
  0.159717921668816       3.201656044761992E-002  0.113410136508179     
 -0.108330379719032      -0.147443190124714      -0.196219697779612     
 -3.785727668811111E-002  9.826791587071809E-002 -0.284019577738004     
  0.144228277484707       0.271080335400050      -0.136887556579409     
  0.276661486080940       0.784364605566849       0.608780247851858     
 -0.213966390820354       1.537343937883070E-002 -0.655186335936118     
 -0.146210830441283       0.115577586774324      -2.135650236993571E-002
 -0.331189592600061      -0.396300459636797      -9.450737581642933E-002
  0.133262649373603      -0.300263819765339      -2.122774470047704E-002
  1.065233691241028E-003  0.703075310368848      -0.385523659321001     
 -2.968422511642130E-003  0.100562912493523      -0.324202668473355     
 -0.134246533255786       0.175152917216370      -0.436520690326273     
 -0.100236287279383      -8.394515502072766E-002  0.192074599785888     
 -0.184609837708677       3.504860846938711E-002 -0.404495769217164     
  0.223761813637404      -4.748917380238126E-002 -0.579548580009868     
  0.277895250545441      -0.740670420269547      -0.140845151952870     
 -0.237418233129354       5.974042542334023E-002 -2.633261793558298E-002
 -4.191617836455366E-002 -0.507747346751214       0.477013161520811     
 -0.198570397404046       0.226756976135334      -0.183187838929642     
  0.395051104543694       1.041039337612208E-002 -8.633809681232697E-002
  0.338525461611213       0.300642723381065       0.210982986780564     
 -5.589939573138702E-003 -0.377446399658192       0.108940966310767     
  0.221642303119135      -0.128389835746453      -4.612524499542158E-002
  0.272781474851121      -7.413611254809492E-002  0.590690589792675     
 -0.201374837954660       0.123124310703790      -0.281488893563965     
  6.552170504028965E-002  0.116817965903312       0.314870630988019     
 -0.143388592351362       7.816589610983969E-002  0.106722182184173     
 -6.090174925462736E-002 -3.281060568907597E-002  0.110776649609996     
  0.310334144112420       0.223936617044081       0.126691962192203     
 -0.214213380308751      -0.268068237437758       0.735619163497080     
  5.937441878753310E-002 -0.114244213095111       8.184262298718840E-002
 -0.170401128551258      -0.309287306637661       0.163512979905276     
  3.676977205201816E-002 -3.975590589087546E-002  1.741468529810440E-002
  1.638968169746142E-002  0.142963482165333      -2.716075275201291E-002
 -0.217089933702438      -0.326418254808055       0.107900296226525     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.2605769480534        22.0349648979797        25.9865672837076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.10725531127119       -5.73858924262178       -4.79969798097394     
**************************************************
     Configuration num.     10
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93454243311473       2.342130478369406E-002  1.263579429422862E-002
  5.120658929807791E-002   7.91866136768076       1.785284257632371E-002
 -3.713907863345247E-002 -4.245701747643794E-002   7.90128354980802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121449816924893       0.210410542116149       3.003470661746753E-002
   4.19934699368848       0.133576030412915       5.636960713601133E-002
  0.220843364369295        4.07092133742446       5.178122072713676E-002
   7.84816614444959        7.70529240965929        4.02545005210348     
   4.14262526270797        4.16324884914297       6.012275369293113E-002
   3.81337973483417        7.76800275665603        4.01315388655669     
   7.75625126845154        3.84284530288955        3.99664017211179     
   3.86908073511901        3.74175568923374        3.99923327914201     
   1.98841796865209        1.94880434347856        2.03209086260131     
   5.94243869285137        1.96915641659008        2.02122146387622     
   2.04052656569022        5.94169705437534        2.02440513338452     
   5.97861727097259        5.93649296528163        2.03349542745228     
   1.99591161078994        1.96890752208576        5.97889296789495     
   5.92960556525975        1.98529662454804        5.96711412930495     
   2.02637863500260        5.89468249046699        6.00995275150747     
   5.98285871770450        5.92090114066344        5.99875680206215     
   2.26751992858611        1.54707426571175       0.198130821132507     
   1.74238759388041        7.90922190479715        2.39389196521399     
   7.88328051366659        2.32509238105305        1.69236022083880     
   5.51772614686864        2.26026663299457       0.187995319915963     
   6.22576582147742       0.142994499539322        1.63952745186982     
   4.06211097785290        1.65704372452763        2.42167127007703     
   1.60545370772152        6.25022050736846       0.147250876832655     
   2.33255692623634        3.94362259626455        1.67189808787078     
   7.85162015703597        5.65994244278648        2.40123323450101     
   6.21383599018390        5.48045388250521       9.968243061233230E-002
   5.64233294080556        3.89460986779964        2.38872083769814     
   4.08742682573119        6.26338532462110        1.64193728525079     
   1.70296936385964        2.38812737956429        3.84678711624531     
   1.76379462680740        7.86615241534214        5.70485659520595     
  5.936135802062566E-002   2.21346281120434        6.25256001647561     
   6.38965010597169        1.71549459868058        3.88844158310796     
   6.27153472399688        7.85296271603071        6.30586047891832     
   3.87917535736403        1.68818398386852        5.63190167438846     
   2.50168368155598        5.70479875151133        3.82102051769754     
   2.27973649913692        3.95973174658239        6.29090144297438     
  0.106777002463193        5.66730071632166        5.59550559270678     
   5.72862386726317        6.35197839613177        3.94542087656220     
   5.69617665823790        3.99681032667168        5.66254959642419     
   3.96318047198408        6.24511953904683        6.28329663113435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.923037026987     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.296444732561079      -3.830794975595441E-002  6.931187560163174E-002
 -0.408756711247524      -3.222481205520576E-003 -8.123513290712457E-002
  6.537798432862420E-002  6.308424574546348E-002  9.554149116761142E-002
  0.172353556453878       0.224825017794595       4.267980077393291E-002
 -0.225683303976198       2.275332284322922E-002  0.152829844764463     
  0.160770780921590       3.092127658223463E-002  0.115319262882567     
 -0.106923088088066      -0.146225572590149      -0.195981012459376     
 -4.031522100359569E-002  0.101860235532560      -0.282264662835844     
  0.147175216634144       0.273337493502378      -0.140576685041746     
  0.277014874557079       0.776600504076150       0.598883533039095     
 -0.212069777515641       1.253686454256820E-002 -0.644661900378646     
 -0.144562675443206       0.118475997506763      -1.971680894531953E-002
 -0.326609168285345      -0.398207087655120      -9.358023791397919E-002
  0.138249197239055      -0.299083669979133      -2.078919055136207E-002
  8.577190893348307E-003  0.705396276678454      -0.387702706595316     
 -1.625495172820496E-003  9.986624889011539E-002 -0.327220710685681     
 -0.136775521684062       0.174091295131047      -0.429714399653153     
 -0.100028630992872      -8.301433421574322E-002  0.189504128072160     
 -0.188283352872263       3.210403936330563E-002 -0.401403892366079     
  0.226977871021936      -5.168757801131971E-002 -0.574700206412320     
  0.280614644976259      -0.730139709176147      -0.141871908552319     
 -0.237870829325507       6.344637274529855E-002 -2.601917747862838E-002
 -4.206826528549836E-002 -0.505665230543103       0.471079404250712     
 -0.199286167936907       0.224566599457400      -0.181474966018174     
  0.392326017765819       8.685151418170674E-003 -8.413927816970550E-002
  0.341357378446426       0.302547624340793       0.209642081850497     
 -4.118271387383988E-003 -0.379814460242920       0.113288424175557     
  0.220570221837110      -0.130541738086903      -4.549124405365244E-002
  0.273034065639137      -7.515529818234640E-002  0.584929092309565     
 -0.201495558249426       0.119862628952842      -0.280604881925539     
  6.117764533134355E-002  0.118407618031752       0.314809461573381     
 -0.143461361787870       8.431015298923783E-002  0.107405082482734     
 -6.069775726876175E-002 -3.184525203811034E-002  0.114148902712538     
  0.305543178430131       0.223059243762797       0.124400696282337     
 -0.218113891101112      -0.268141255733126       0.727694016701199     
  5.951535625770380E-002 -0.111884487519792       8.328334014571985E-002
 -0.175367084296289      -0.310811513104657       0.164894996245422     
  3.891747304522651E-002 -4.116841827822366E-002  1.473457690026581E-002
  1.776980478916463E-002  0.140183048797040      -2.843398032681508E-002
 -0.223301400572897      -0.326051963941042       0.110546276175998     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.3388781384378        22.0587069465759        25.9694067583586     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.13114042262259       -5.79776942620477       -4.85459884562822     
**************************************************
     Configuration num.     11
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93445391198332       2.320467018575017E-002  1.304725056223719E-002
  5.120434770313171E-002   7.91865281696327       1.832142538369804E-002
 -3.713819420519541E-002 -4.245600640703772E-002   7.90109538901649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121117632815368       0.210544366350803       2.986433933786710E-002
   4.19940508676143       0.133375740222646       5.642311386138525E-002
  0.220827267586524        4.07078907033793       5.218862840869428E-002
   7.84791740980460        7.70502918815552        4.02631304238610     
   4.14262878148114        4.16303126968174       6.062446979060971E-002
   3.81311888310646        7.76774447690108        4.01362412244250     
   7.75615852406917        3.84281120531726        3.99719653196826     
   3.86898559879864        3.74148997572707        3.99956903243132     
   1.98814273379674        1.94857826359452        2.03247001320466     
   5.94213020833304        1.96909463050479        2.02193554537261     
   2.04048669537785        5.94186812428688        2.02452611114965     
   5.97828916483215        5.93628297734777        2.03406665759383     
   1.99585446755390        1.96895757307179        5.97888022457883     
   5.92911483226388        1.98517485929532        5.96731175555976     
   2.02624065393653        5.89456689154021        6.01049334330249     
   5.98273442139803        5.92069901531513        5.99934691421025     
   2.26786460344842        1.54729134537546       0.198098471198890     
   1.74194414271897        7.90928462744311        2.39472043248718     
   7.88320154757185        2.32515765252323        1.69259290132184     
   5.51747977161421        2.26042417861981       0.188208114434445     
   6.22507892921813       0.142140065380922        1.63995448226847     
   4.06189916845986        1.65660609922919        2.42216653999801     
   1.60558361840050        6.25028360004075       0.148117074706500     
   2.33259628656046        3.94361541397799        1.67223737924176     
   7.85162041296634        5.65988885628145        2.40140075984534     
   6.21328678507581        5.47992805141187       0.100263401554865     
   5.64190553894391        3.89465015459383        2.38872735963387     
   4.08719419268596        6.26348767223325        1.64241228295000     
   1.70259513134148        2.38813016831226        3.84744122146974     
   1.76361630039544        7.86638896893574        5.70542965257019     
  5.983944992099546E-002   2.21343989021889        6.25267679227704     
   6.38948640608318        1.71481137521126        3.88881300323083     
   6.27160699510223        7.85246158381086        6.30619631112446     
   3.87914681540446        1.68823251419788        5.63218237674046     
   2.50202313921535        5.70483287175104        3.82155890160889     
   2.27978605853464        3.95944251485439        6.29094861226951     
  0.107281927478584        5.66738161320861        5.59544255348737     
   5.72849688777449        6.35176690273920        3.94632397462730     
   5.69586179985174        3.99709627530431        5.66291708110707     
   3.96334804465588        6.24511393003060        6.28316931670320     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.922906811829     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299276372954605      -3.764902705256626E-002  7.016424746796933E-002
 -0.410414353066701      -1.575013944688840E-003 -8.244294908274492E-002
  6.643012667695709E-002  6.365804471006570E-002  9.331673191849534E-002
  0.174330918638026       0.224141715814820       4.365019982251551E-002
 -0.229481394858847       2.110927534970441E-002  0.149194722481011     
  0.161454993873420       2.984789138240960E-002  0.119494360188750     
 -0.106834423050591      -0.144834815263132      -0.194989269145508     
 -4.363873043371591E-002  0.105637890488759      -0.279648553084201     
  0.149540487990261       0.275507618115235      -0.144189415750229     
  0.276830630784444       0.766822327458386       0.588087312405958     
 -0.210280071828140       9.750627168857122E-003 -0.632984631851557     
 -0.142775900415853       0.120966602251158      -1.766136263931857E-002
 -0.322276070158034      -0.402153427718408      -8.991389171436384E-002
  0.143677457088352      -0.298237562051102      -2.007107201308029E-002
  1.860124936661037E-002  0.708724453465036      -0.394505808976745     
  7.792766218995993E-004  0.101988557832707      -0.329644384585882     
 -0.139291574775251       0.171866457243398      -0.422409322194028     
 -9.815230248604145E-002 -8.164653582101067E-002  0.185702058244934     
 -0.189741616916178       2.993281754376044E-002 -0.397907082349292     
  0.230628653222494      -5.741607034571182E-002 -0.568031797674572     
  0.283500648578978      -0.718005246188439      -0.144215451084593     
 -0.236970519166326       6.790225161310058E-002 -2.734597034380935E-002
 -4.431842437595242E-002 -0.504227837881659       0.462801505706469     
 -0.200629261626685       0.222501344873151      -0.179621992899861     
  0.389109484093183       7.448484206351001E-003 -8.116261175888784E-002
  0.343652749619903       0.304310091365525       0.208102545174019     
 -1.676121149111729E-003 -0.380844852832225       0.116018286702454     
  0.219938786953727      -0.130503884427127      -4.359086902308872E-002
  0.273160637250778      -7.536673091981001E-002  0.576342216956548     
 -0.200986529334403       0.116238339799520      -0.279774465124988     
  5.330977062087470E-002  0.118933149604527       0.314354992541893     
 -0.144327657659460       9.038728341425045E-002  0.106256054051489     
 -5.914126969976868E-002 -3.057322780711825E-002  0.117211191813289     
  0.301085766902880       0.221352468812738       0.121394268058537     
 -0.221138934883349      -0.268624730316697       0.719244695474956     
  5.961542236403546E-002 -0.107407449965044       8.405114564172327E-002
 -0.180506355745905      -0.312977332379017       0.166982154222518     
  4.041872269541438E-002 -4.249446146791319E-002  1.075335414992667E-002
  2.069401459152603E-002  0.136475423895567      -3.031665089148752E-002
 -0.228427303341137      -0.324984621707992       0.114719626982829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.4385302039066        22.1168058575331        25.9865919569671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.14619946516344       -5.84550711451970       -4.89472224103410     
**************************************************
     Configuration num.     12
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93438564035009       2.297829992347147E-002  1.348603882931900E-002
  5.120230732708835E-002   7.91865158443400       1.875703945040627E-002
 -3.713755621633665E-002 -4.245527706465557E-002   7.90095965783900     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120810534417005       0.210664274206596       2.966625848315094E-002
   4.19947437626502       0.133179414458614       5.648225682609593E-002
  0.220811632825326        4.07066391635369       5.257123989065427E-002
   7.84768839808394        7.70477404620246        4.02719843038953     
   4.14265473782057        4.16280337349153       6.113715180376849E-002
   3.81286372383292        7.76749238884150        4.01410114274934     
   7.75607712254750        3.84276593808995        3.99779886024228     
   3.86890350971814        3.74121164337876        3.99992663187138     
   1.98788436482827        1.94839973276231        2.03286966070461     
   5.94183835546804        1.96905567309965        2.02269971706154     
   2.04044723096637        5.94199968088397        2.02460310804399     
   5.97795818581052        5.93606274656808        2.03464282388981     
   1.99578235975589        1.96901570856085        5.97889632244524     
   5.92863530169621        1.98505094408664        5.96752201798771     
   2.02612355413607        5.89447707004899        6.01102579502574     
   5.98262368970012        5.92047252587809        5.99996288255343     
   2.26820203623633        1.54759515337141       0.197927524529285     
   1.74153204842209        7.90933868588842        2.39560542467398     
   7.88312324169152        2.32523983581354        1.69277732341621     
   5.51730552153422        2.26052568130246       0.188267393209710     
   6.22437421341592       0.141223964767663        1.64034919330839     
   4.06171379672763        1.65617133462090        2.42267736839366     
   1.60573462891819        6.25022488713607       0.148979367811548     
   2.33262485013999        3.94359585677798        1.67252480752709     
   7.85168358313637        5.65984295080747        2.40162205777984     
   6.21276270530045        5.47946214922195       0.100891546641308     
   5.64153505927817        3.89458305892246        2.38877802882512     
   4.08701187129384        6.26354747959865        1.64284874947247     
   1.70227153012774        2.38816473884690        3.84815530561599     
   1.76342750937504        7.86668684827263        5.70597738585540     
  6.029351970288808E-002   2.21343213825512        6.25288226377447     
   6.38931362333351        1.71413281858618        3.88926130678925     
   6.27161459114961        7.85191130232860        6.30658256084660     
   3.87914857371101        1.68830586839333        5.63254880618248     
   2.50233112408500        5.70479913705256        3.82220227442954     
   2.27979431466941        3.95918573320027        6.29103898093310     
  0.107761548803172        5.66745819038956        5.59535308497507     
   5.72840335992356        6.35158881939019        3.94730148572594     
   5.69556587032333        3.99736028982909        5.66332423275437     
   3.96349046707104        6.24502104977205        6.28312646614011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.923577722759     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299625142349326      -3.597210605162569E-002  7.215834487699362E-002
 -0.411192612045581       7.722989473001995E-005 -8.450642123802447E-002
  6.674342413073231E-002  6.350458659405223E-002  9.207840794950314E-002
  0.175255275794362       0.221811201870509       4.429878750502051E-002
 -0.233833858680255       1.992235857813084E-002  0.145392111990995     
  0.162566029312117       2.873676644181743E-002  0.123210348485729     
 -0.105703843099861      -0.142627575977353      -0.194421274498532     
 -4.715430893386781E-002  0.109134006668189      -0.276832492557862     
  0.151757468709947       0.275930744208690      -0.148817042124442     
  0.276670952208649       0.755605048981673       0.575151530635695     
 -0.208741163221673       7.780404921692742E-003 -0.618511549314780     
 -0.139714039932592       0.123567962137063      -1.540510391033095E-002
 -0.317107400359923      -0.403674111209588      -8.832255071037995E-002
  0.148863200929695      -0.297659877113687      -1.820205555637668E-002
  2.488416593968260E-002  0.709277307730344      -0.395733955268259     
  8.192999977832864E-004  0.103870304576519      -0.329662090641405     
 -0.141534071520521       0.169177391715907      -0.411317269591837     
 -9.721710064378271E-002 -7.985755072510611E-002  0.181482735022301     
 -0.192214156943076       2.677555442526061E-002 -0.393408015861616     
  0.232854225592689      -6.131406845883724E-002 -0.557666971038439     
  0.286722858123435      -0.705316040456104      -0.144149422798227     
 -0.237226711994415       7.170763402375503E-002 -2.833650806130024E-002
 -4.618646629325961E-002 -0.499888877207213       0.455744956582081     
 -0.201672515981043       0.220760601871548      -0.176856152790560     
  0.385100823080709       4.949646519927220E-003 -7.945387162480227E-002
  0.346612827391254       0.305226507561258       0.205776355453926     
 -4.875108521191613E-004 -0.380362332512320       0.118921222287219     
  0.217989928006441      -0.131101635934838      -4.172095736149740E-002
  0.272851830368153      -7.644168618240195E-002  0.568231457735537     
 -0.200530943830312       0.112046058533170      -0.278550354224580     
  4.739417427728242E-002  0.119413938211744       0.313458945838908     
 -0.144476766568161       9.620237740768052E-002  0.104791171784648     
 -5.702212863319200E-002 -2.847527182590885E-002  0.119908855712090     
  0.296685176368832       0.219643641596362       0.118446326064160     
 -0.224250152526128      -0.267872080915948       0.708686338813029     
  6.042039736695059E-002 -0.104298399014537       8.500121137036008E-002
 -0.184938175902565      -0.314586699376531       0.169081077747177     
  4.182667948960315E-002 -4.519360092723385E-002  5.583530591597392E-003
  2.304138626182725E-002  0.133727706279677      -3.165090736975418E-002
 -0.233202780846118      -0.322725436237418       0.117505600146592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5128858295093        22.1382106458800        25.9972018805622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.17082778643554       -5.91598062390324       -4.92410898732220     
**************************************************
     Configuration num.     13
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93432083208047       2.272734892653765E-002  1.396494624599975E-002
  5.120021291624831E-002   7.91864170825505       1.919223536980363E-002
 -3.713707486323545E-002 -4.245472678667963E-002   7.90085725068527     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120527048639097       0.210785193943209       2.945137895686665E-002
   4.19954619885654       0.132968434890357       5.655196406391978E-002
  0.220798455960027        4.07051648894595       5.297310376210421E-002
   7.84747459312475        7.70448222128670        4.02813013469008     
   4.14268761288226        4.16255127064584       6.167262863708543E-002
   3.81262351674942        7.76721084816840        4.01460172355565     
   7.75600118319704        3.84265835074614        3.99844738923202     
   3.86884442947159        3.74091484115264        4.00030956887095     
   1.98764486609196        1.94817697670727        2.03330532330003     
   5.94154003492200        1.96901556103426        2.02354647094448     
   2.04041693366157        5.94213619306420        2.02471043448891     
   5.97764298199021        5.93580465063868        2.03528107019159     
   1.99569754852819        1.96903832939218        5.97894492681853     
   5.92816880086410        1.98484697493567        5.96781853326453     
   2.02601714656956        5.89438440030277        6.01161232776408     
   5.98254471172131        5.92023541720137        6.00063012439311     
   2.26844898338969        1.54784964978159       0.197714533282897     
   1.74111818162261        7.90939723853065        2.39657285149324     
   7.88303270657936        2.32526817237221        1.69293225251796     
   5.51721813368291        2.26059884237471       0.188207914257477     
   6.22371467565403       0.140216642371560        1.64074404843848     
   4.06149440025028        1.65569450214640        2.42320846508448     
   1.60589478041547        6.25015450148892       0.149912115636388     
   2.33253697882948        3.94362818740866        1.67280045988056     
   7.85180757493775        5.65974891807336        2.40191338084853     
   6.21226127262028        5.47897127692034       0.101610637216772     
   5.64118627103656        3.89441111443017        2.38885990754905     
   4.08686845055513        6.26351546102550        1.64329121672094     
   1.70199802597952        2.38817530201235        3.84902955070572     
   1.76323715220340        7.86701007874177        5.70648254685654     
  6.077599518229112E-002   2.21347766689238        6.25312261289725     
   6.38905570293040        1.71342122914700        3.88980290977306     
   6.27160799897268        7.85124914268085        6.30703828015498     
   3.87918303812651        1.68839267806276        5.63297483489702     
   2.50254734270874        5.70470383523632        3.82299816477498     
   2.27978718690074        3.95890801390890        6.29121091361450     
  0.108331113950646        5.66743387352309        5.59528788094035     
   5.72830124227528        6.35142818352581        3.94826117947098     
   5.69525498202303        3.99759511786994        5.66378383249010     
   3.96357951978567        6.24484237043931        6.28313877296689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.924984593679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300106896550890      -3.517513394297188E-002  7.442357156692497E-002
 -0.411972797223134       1.728144259257317E-003 -8.610139366604742E-002
  6.733309301949238E-002  6.437545121537158E-002  8.924489714460747E-002
  0.176088356376203       0.220022190172013       4.514439923291273E-002
 -0.237749465421623       1.917186075335912E-002  0.141067825314557     
  0.163326387182483       2.850417408946293E-002  0.128247863836336     
 -0.104185331245554      -0.139721783286114      -0.192398615935489     
 -5.149938438261830E-002  0.112663669453104      -0.272360536572556     
  0.152400744971874       0.279490713669533      -0.153141022975855     
  0.276550505487936       0.743524191713175       0.560008161817554     
 -0.205092709166650       3.799640960550897E-003 -0.603297501984489     
 -0.135690658630880       0.124904171219192      -1.358812116367742E-002
 -0.313550968619394      -0.403188629217023      -8.591389648166983E-002
  0.152543409630694      -0.295288718518003      -1.775374752670455E-002
  2.854784106683791E-002  0.708427293882641      -0.397951615022181     
 -3.053806648325719E-004  0.101389455926673      -0.331756674536404     
 -0.142370979893726       0.167956077400628      -0.399722241522719     
 -9.555265230508550E-002 -7.860423981844387E-002  0.176776749765956     
 -0.194714920658350       2.385590211981878E-002 -0.387900848380417     
  0.234654137932194      -6.604025333107919E-002 -0.544970171372071     
  0.288584391922108      -0.690940465905724      -0.143940407958130     
 -0.236623066823146       7.605308286940859E-002 -2.953320274368329E-002
 -4.805820645272504E-002 -0.496615680733549       0.447123756053367     
 -0.200958039450584       0.217023453627622      -0.173972907454904     
  0.380211433823996       2.788691980641517E-003 -7.757660329666394E-002
  0.349393413602999       0.306796896533727       0.202784668872862     
  9.389872035328452E-004 -0.379141343775415       0.122186013530268     
  0.215243742037866      -0.131054950866574      -3.961261802476111E-002
  0.272116159599188      -7.698775587250835E-002  0.556600642343425     
 -0.200228636390722       0.107269662583692      -0.276383608189347     
  3.987649421207079E-002  0.118762921158741       0.312998881746854     
 -0.143175293846515       0.102298522486427       0.102587885885314     
 -5.536895038292694E-002 -2.513511664286380E-002  0.122707716517313     
  0.291391947060346       0.217434119991488       0.115448666647267     
 -0.226201928412639      -0.266963332002996       0.695504975249919     
  6.084760995433951E-002 -0.100262819363770       8.555373806168542E-002
 -0.191434242999176      -0.314564812088684       0.170775244712073     
  4.368059466790183E-002 -4.846052499968125E-002  2.227363632243297E-003
  2.591799228620551E-002  0.131064207066425      -3.313849349236903E-002
 -0.237221777473218      -0.320155441918397       0.121024260619784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5304236306981        22.1167160869260        25.9392536305864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.19239456298485       -5.97822004757909       -4.95201124711151     
**************************************************
     Configuration num.     14
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93424237712453       2.245836176435297E-002  1.444446265872627E-002
  5.119835956503786E-002   7.91867459512279       1.963513032528946E-002
 -3.713670212088901E-002 -4.245430067141383E-002   7.90077795030698     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120262541883197       0.210908642020976       2.924171592943473E-002
   4.19959407109347       0.132745697813253       5.662566736071285E-002
  0.220785844288483        4.07038394033913       5.335709926176704E-002
   7.84724040917518        7.70422807625775        4.02908839195597     
   4.14272964714142        4.16234942397272       6.222036347498693E-002
   3.81239699088588        7.76695767106934        4.01511753939397     
   7.75593573398373        3.84256394725481        3.99912437323666     
   3.86876875437862        3.74064472509262        4.00071495691405     
   1.98741465561663        1.94800769089408        2.03373876650172     
   5.94127167502031        1.96896816457758        2.02448173439888     
   2.04033575448184        5.94231708623603        2.02478830396711     
   5.97725926717527        5.93554357837017        2.03594654262136     
   1.99556329746951        1.96904333644427        5.97903823370045     
   5.92769624749334        1.98464111034261        5.96808505890803     
   2.02588093940924        5.89436370395337        6.01219840185232     
   5.98248566705693        5.92005756713373        6.00131859807220     
   2.26869120354964        1.54814066342400       0.197459177569314     
   1.74067507721365        7.90953776614722        2.39755962972492     
   7.88290019158009        2.32530093684708        1.69300813695004     
   5.51716720489711        2.26065472070820       0.188070176744686     
   6.22306252308603       0.139068805886311        1.64114852185250     
   4.06122153776748        1.65520995910651        2.42377144460234     
   1.60606914716379        6.25005743823938       0.150929378731764     
   2.33241214073571        3.94371563813230        1.67308590192194     
   7.85202288769479        5.65963767340491        2.40215968354036     
   6.21182020793279        5.47861528420751       0.102328314189039     
   5.64084847269183        3.89418966365292        2.38898749775642     
   4.08679312908805        6.26351587366910        1.64372156252790     
   1.70175790419781        2.38815343497610        3.85001888391510     
   1.76303134787234        7.86743597295827        5.70704994534701     
  6.132998465613222E-002   2.21355678489165        6.25348817630677     
   6.38883479461499        1.71274600316979        3.89033213531476     
   6.27158941130719        7.85064107322039        6.30756487569941     
   3.87922993189311        1.68852188024868        5.63349740537464     
   2.50272921150827        5.70463426304402        3.82399044522650     
   2.27974432264849        3.95867647206820        6.29138082346567     
  0.108816022048050        5.66746694198838        5.59521911265116     
   5.72815733642332        6.35123856992815        3.94922842389410     
   5.69488786948713        3.99794461368613        5.66418915776866     
   3.96357831579490        6.24464243465473        6.28323013188611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.927268673986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299981920010652      -3.425723854909639E-002  7.624583340770763E-002
 -0.411556350188694       4.417916934125601E-003 -8.820624207013852E-002
  6.775042163430635E-002  6.509525750630223E-002  8.809663283680316E-002
  0.178067449334952       0.217167508208859       4.487566843684244E-002
 -0.242238516661717       1.593109879390959E-002  0.135701333012811     
  0.162806932495140       2.799157440536928E-002  0.132970068667993     
 -0.103380951835096      -0.137500016231064      -0.191619646138216     
 -5.495360855389766E-002  0.115923395833075      -0.267716189399963     
  0.154213072114126       0.280891376592858      -0.155196136129116     
  0.274087187354921       0.731103460729858       0.542218269063041     
 -0.200645340236195       3.718259625655994E-004 -0.584950598652124     
 -0.128966295800215       0.127241213881806      -1.253454550991104E-002
 -0.304763339267248      -0.402134952465334      -8.469371532763227E-002
  0.158212973671639      -0.292433809574272      -1.525768512349002E-002
  3.589527357838876E-002  0.704385278587861      -0.399159262028041     
 -3.287202647283561E-003  9.569089413534637E-002 -0.333597742794218     
 -0.144199215268807       0.165710980705328      -0.387530197180157     
 -9.354263582615914E-002 -7.761463772185292E-002  0.172898648317183     
 -0.196503042610287       2.025849530291037E-002 -0.381645064788161     
  0.236945452356937      -7.079930615587862E-002 -0.531205289462309     
  0.290130883852203      -0.674503935912990      -0.143854015238753     
 -0.235306194104457       7.989941241095422E-002 -3.154912500512938E-002
 -4.996518537846230E-002 -0.491688991161545       0.437697889312237     
 -0.201157853790602       0.213272468729211      -0.171355557695536     
  0.373023594253410       9.774752291429091E-004 -7.438973310324776E-002
  0.350827215852403       0.306222218180500       0.200918807479819     
  2.236778196300848E-003 -0.377449248033530       0.124597127782778     
  0.210401976673312      -0.132176759060841      -3.702226921870647E-002
  0.271169306905330      -7.696506595600064E-002  0.543895552178606     
 -0.200047149892157       0.101619005630097      -0.275532984209258     
  3.102179224272929E-002  0.118199592273904       0.310699203733849     
 -0.143784466381934       0.107034526915609       0.101912620841420     
 -5.380052908725740E-002 -2.341009731899576E-002  0.124733141989400     
  0.285786072377930       0.214618119057738       0.111250394191415     
 -0.228965497870662      -0.266329240160433       0.678667976992607     
  6.166849253658540E-002 -9.689796346828906E-002  8.730569614706271E-002
 -0.195327084014248      -0.315769729559259       0.172968690306114     
  4.582719637295470E-002 -5.032726448041392E-002 -1.621112299340434E-003
  2.937713314148184E-002  0.126307646026782      -3.352472598004938E-002
 -0.239891851514763      -0.317292253686420       0.123855786610596     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5150229143166        22.1003100211502        25.8260784642722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.22433329887886       -6.03495540127034       -4.99495485562570     
**************************************************
     Configuration num.     15
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93415816239071       2.219584795677201E-002  1.494921906407625E-002
  5.119657056038129E-002   7.91871156925284       2.006990775203286E-002
 -3.713633365112842E-002 -4.245387944052673E-002   7.90069955891544     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120000520966084       0.211030987717482       2.903560779356754E-002
   4.19963331452234       0.132518338005783       5.670491445744219E-002
  0.220794622059807        4.07026667993297       5.373376525031442E-002
   7.84701049074800        7.70400627801573        4.03007072807845     
   4.14276545947947        4.16215234976311       6.278123926769642E-002
   3.81216884699542        7.76670053447994        4.01565769645002     
   7.75586319972057        3.84250433147943        3.99983057259782     
   3.86869084490240        3.74040619854048        4.00113556267775     
   1.98718573674379        1.94784440195959        2.03416191719845     
   5.94101617195172        1.96897477846320        2.02544318692463     
   2.04027171881812        5.94251255878382        2.02482964982527     
   5.97683355298433        5.93530140247954        2.03663502533821     
   1.99542860554041        1.96902909063269        5.97910452460699     
   5.92724005237568        1.98441075289762        5.96834969736093     
   2.02573511719313        5.89435878349427        6.01280761196978     
   5.98243710725294        5.91990990312525        6.00199023251841     
   2.26889955265100        1.54842586914496       0.197131574062108     
   1.74024292812441        7.90965315411028        2.39856622989386     
   7.88268032507603        2.32535300303110        1.69308706584818     
   5.51710025782704        2.26069135586772       0.187786026037258     
   6.22239228137412       0.137843246910310        1.64154570852407     
   4.06094877226610        1.65475667669389        2.42429292579347     
   1.60625517727011        6.24986666479248       0.151951341388100     
   2.33224712325820        3.94389418587124        1.67331975922375     
   7.85220041108846        5.65956785507332        2.40245581244914     
   6.21141694545125        5.47829726625187       0.103125437779619     
   5.64050341605938        3.89392222090670        2.38908146457746     
   4.08678849992543        6.26354138456343        1.64419535519559     
   1.70156330623484        2.38813717452682        3.85110914761164     
   1.76280605862159        7.86788915053681        5.70762700086266     
  6.191119521447645E-002   2.21369783788143        6.25392856226986     
   6.38856555262089        1.71203907778086        3.89090965385332     
   6.27150954803845        7.85005786112144        6.30811024414051     
   3.87935910340757        1.68873885417957        5.63405460010411     
   2.50281351956547        5.70456847495702        3.82505931697950     
   2.27969653693286        3.95845301834254        6.29158071380547     
  0.109247290429990        5.66742057578000        5.59514956635122     
   5.72802169110966        6.35109171917201        3.95019739355025     
   5.69454965252110        3.99837836238227        5.66453676918950     
   3.96354390036766        6.24437064636283        6.28338380549094     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.930190823252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300049180721203      -3.346313538140288E-002  7.799582836387878E-002
 -0.411111857390733       7.458376656698182E-003 -8.989086683613724E-002
  6.694297486252045E-002  6.547476870350438E-002  8.582768548226484E-002
  0.178534826531084       0.213343095804075       4.430058794505011E-002
 -0.245542375634805       1.395374214865117E-002  0.130073542069250     
  0.163360119076293       2.778992051076301E-002  0.136454949265653     
 -0.101503981364086      -0.135700950047203      -0.190442962183512     
 -5.876846790362522E-002  0.118447759547930      -0.263076656398774     
  0.155747037219959       0.283199706455377      -0.158385600744676     
  0.272072813415739       0.715404054476352       0.522364148397746     
 -0.198516055280319      -3.569277750059946E-003 -0.564388755999066     
 -0.120548093995950       0.129149601789872      -1.142025569167888E-002
 -0.298996072386365      -0.399545271430361      -8.163836596927396E-002
  0.162532688178231      -0.288568532955146      -1.313694085135275E-002
  4.199642120302889E-002  0.702038027045616      -0.402690401408415     
 -5.941301693990707E-003  9.087747378390822E-002 -0.332323448458855     
 -0.145581948679049       0.164047435948401      -0.373361118655373     
 -9.161022881605330E-002 -7.556710411752275E-002  0.168223169571528     
 -0.196761459674751       1.610933373101841E-002 -0.375553760042480     
  0.240106144264365      -7.538373707807679E-002 -0.514597411168773     
  0.292260144816796      -0.656514203605295      -0.142908172742804     
 -0.234338240100518       8.323320681874344E-002 -3.255430667133024E-002
 -5.200155425840456E-002 -0.485347064377416       0.428658849430503     
 -0.201120405852255       0.208022582896812      -0.167583521385579     
  0.367373328247503      -1.841110646471582E-003 -7.202434340242635E-002
  0.352315381771995       0.306643836529920       0.197457525146599     
  3.908703801635203E-003 -0.375042558382295       0.128158570371050     
  0.204448578327485      -0.133771886223214      -3.513289091837468E-002
  0.269858315423262      -7.766972537388991E-002  0.529286419327376     
 -0.199744874647053       9.578062451050667E-002 -0.274333448255661     
  2.219991176877168E-002  0.116713276965204       0.308153750111825     
 -0.143129031422084       0.112902833833989       9.973565729702259E-002
 -5.130248633505314E-002 -2.180129449793190E-002  0.126924680110823     
  0.278250872789976       0.210513833667929       0.107488970052762     
 -0.230667090646434      -0.265428104634753       0.661703069502553     
  6.204636152003655E-002 -9.290958893095357E-002  8.854112478579652E-002
 -0.199218497529429      -0.314958297492681       0.174972271059931     
  4.720752275730396E-002 -5.328581992016869E-002 -5.480283036754316E-003
  3.195281276749340E-002  0.121075894106640      -3.375594411660881E-002
 -0.242544423630557      -0.313427083167734       0.126764089316114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5018152760089        22.0533608495479        25.6726623440652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.26359852244642       -6.09729805694364       -5.03254491633260     
**************************************************
     Configuration num.     16
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.957630413652157E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94834437614601      -2.002087586946217E-003  3.408469259166248E-002
  5.126746807757259E-002   7.95994921949779       6.212307260788483E-002
 -3.724947150695797E-002 -4.258321748817673E-002   7.92476946888649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121321466044991       0.212819929651759       8.130725833193927E-003
   4.19186616777875       0.108706027846178       3.957091813138884E-002
  0.229369621226988        4.09830987888969       8.726164707060043E-002
   7.86451777388370        7.73997506452060        4.10407959238126     
   4.13049522764464        4.15482077871495       9.809288641725010E-002
   3.81671543174558        7.78593922878977        4.07907238696780     
   7.77752654122470        3.85481165944367        4.04963705247049     
   3.85883942012874        3.75680913635306        4.03938808556562     
   1.99353290387409        1.98021867417575        2.04831219578251     
   5.97197222325980        1.96249721826915        2.05675631055180     
   2.01458918572231        5.95679531304509        2.07907625565546     
   6.01774954584502        5.95558840237706        2.08754292138215     
   1.97280917874007        1.94876179675470        6.01109750936734     
   5.96957217370918        1.96610828489806        6.01502627819028     
   1.98509311073089        5.95763418952334        6.03222364525456     
   5.97824584069246        5.92863357937166        6.04375940317024     
   2.23234018574348        1.54183988208746        7.93366014274061     
   1.72042702603578        7.92145674467335        2.48818782424060     
   7.89266045159303        2.25861681689070        1.69459647249411     
   5.53736244334817        2.18473328006156        7.94039286266777     
   6.29173597953225       4.700798233544320E-002   1.66759655481813     
   4.04601465887436        1.65690146707890        2.41172154183810     
   1.60645494195964        6.24281479382530       0.126975212743658     
   2.26922719096618        3.97312297137585        1.68940090256763     
  3.204566093888836E-002   5.61481294885350        2.44947919731404     
   6.27067554794143        5.56899176691102       0.140149945698452     
   5.68123699671229        3.95544757154306        2.45550521264601     
   3.98612482810753        6.24548283858481        1.73783791403508     
   1.72676121287320        2.39701465401319        4.07365502353362     
   1.64323047655505       2.635432689979042E-002   5.63312515697927     
 -4.769646588122946E-003   2.22758972713217        6.38949689915525     
   6.38355424476370        1.72585074373110        4.11443117119687     
   6.24433506044314        7.79394634359821        6.41835079589735     
   3.93196293549175        1.68842942044545        5.64811334471764     
   2.34429741901507        5.68741934227496        3.98584758888283     
   2.27286493778647        3.89844753446183        6.40752275327860     
  5.668276077993336E-002   5.63741575586374        5.72736182107686     
   5.75348831692043        6.35765159575333        4.01758448846479     
   5.68337721778002        4.08866929398636        5.63987651960335     
   3.92038445635410        6.20787305505886        6.40986026472261     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.674172534025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.217508053195578E-002 -8.567189407143670E-002  0.241169491858918     
 -6.772041556882274E-002  8.406065331292296E-002  7.973944809404110E-002
 -2.641250840535737E-002 -8.534254122589107E-003 -0.110802049470754     
 -0.157286384210499       0.214771279205732      -0.124189823570656     
 -3.632226326019321E-002 -4.001831982206212E-002 -0.107023615284383     
  4.865685823571650E-002  0.330961536379428      -0.122375641561586     
 -0.122166567512004      -0.232325485692604       0.295111416041065     
  0.109452152478642      -8.277206922485451E-003  4.376913381615528E-002
 -7.737978059319059E-002 -0.261260616249994      -5.702380876734949E-002
  7.304172844914052E-002  0.310364864633711       0.142052350719593     
 -0.195248561036487       8.209651944283344E-002 -0.339124089051769     
 -0.242535724326449       8.175123610753773E-002 -0.104732655683283     
  3.100881013659497E-002  0.393151596757471      -3.350949072734075E-002
 -0.299499013248879       8.804157145628265E-005  8.560439129231544E-002
 -7.017481189949163E-003 -0.432173685813744       0.271273964695432     
 -6.718365380008856E-002  7.557739977979794E-002  9.639012753801408E-002
  9.375459485193006E-003 -0.146906570742711      -0.471352808664499     
  0.232465616707946       4.524229810520992E-002 -0.285979857799206     
  0.246270755186868       0.110503371799924       0.173492383851551     
 -0.192485749781328       0.131489663334018      -0.241630278583499     
 -0.209532385685210      -0.525512256543899       0.119996922349993     
 -0.219468119630144       1.696737905298689E-002 -4.247452645412503E-002
  5.473452705660580E-002 -8.107634905726048E-002  0.561151183561115     
  0.113823221443415       0.183270554067865       0.163729570631490     
 -0.121938975804733       0.389142445980598      -0.412364746929280     
 -0.248827438984083      -0.146510820444073       0.104682511893347     
 -5.927589750126589E-002 -0.322306455429259      -0.224884500676884     
  0.411799687905563       1.267168575272581E-002  7.163768678546639E-002
  8.769856565570153E-002 -4.893136266940123E-002  0.620847283735826     
  0.168363041222722       4.649137803551558E-002  2.369138544886723E-002
 -0.275739630859350      -4.506281690132658E-002 -0.152320991761928     
  0.140943173168400      -7.641592689286575E-002 -2.726810861767266E-003
  3.012498305427525E-002  0.361973412252883      -6.038580356645630E-002
  0.596771887861631      -6.700680724505072E-002 -6.073020177536243E-002
  0.371029393905215      -6.697687676211256E-002  0.134639735517221     
 -1.116801217414036E-002 -0.129502417081410      -0.146287441235722     
  0.339729868331055       0.119636378554089      -0.170349569794740     
 -6.100058794039896E-002  0.201574640187636       0.145111800789367     
 -6.952410925398272E-002 -0.526420982548702       0.171386827492700     
 -0.203870414044148       7.274161179935409E-002 -0.288321355442861     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.260068566660270        5.65283617069397       -4.80161707722332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.957649538551546       -5.82460312293543       -3.71125603378110     
**************************************************
     Configuration num.     17
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.892989645183747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94976170281496      -2.377820212207870E-003  3.536718883419173E-002
  5.129460417733406E-002   7.96545555940830       6.395113206285549E-002
 -3.726616422293320E-002 -4.260230043152847E-002   7.92832081929606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121317161568506       0.211338652591727       7.016025958352638E-003
   4.18841237179690       0.106689002917222       3.689937580565576E-002
  0.231356079451626        4.10433745001050       8.699210212010410E-002
   7.86820797297057        7.74746352583282        4.10846341320002     
   4.12768147838921        4.15584288898053       9.803395465139812E-002
   3.81803725795089        7.79123049217533        4.08313017419773     
   7.78102358213603        3.85899358896674        4.05417338779383     
   3.85802399111790        3.76067220423959        4.04356412713399     
   1.99568797823520        1.98638628556709        2.04674647138555     
   5.97638446719742        1.95990717203658        2.05338752622522     
   2.00896362815498        5.95779261768396        2.08607910350261     
   6.02547557439350        5.96163961460362        2.08919499576308     
   1.97181417285300        1.95148132181790        6.01752000594898     
   5.97576670547677        1.96921678536080        6.02113232598856     
   1.97699112271908        5.95731671282474        6.03622697463194     
   5.97644880920156        5.92933496233669        6.05166093534004     
   2.23919981026352        1.53248170158095        7.91751851768899     
   1.73104477035749        7.92352751565453        2.47897848311680     
   7.90240620459371        2.24794057279937        1.71807883916286     
   5.53293792119795        2.19012724292767        7.92781385453437     
   6.29509842049026       4.994162917651560E-002   1.68205330992286     
   4.05855937054239        1.65878487533904        2.39937967104437     
   1.60779078428904        6.26403195569554       0.116741071186619     
   2.27442429794019        3.97534725477446        1.69694059689342     
  4.139204316782084E-002   5.61154877346293        2.46518373971008     
   6.26395791407233        5.57022684757651       0.141642397300382     
   5.69162528890754        3.96304020411813        2.45542078931231     
   3.97029071252170        6.24485589159079        1.75360953786656     
   1.71536772598968        2.40078921788752        4.08932092532975     
   1.64325437478088       3.354264691611152E-002   5.62249970583014     
   7.93166004263058        2.21717403681800        6.42778327772903     
   6.39026066392409        1.72751838932714        4.13625565927436     
   6.24061865456772        7.79298314807930        6.42136531298201     
   3.93607038696195        1.67434156051613        5.63323060994096     
   2.33689499509504        5.68827725556713        3.99789236150184     
   2.27471340769536        3.88488181384955        6.42221295481342     
  5.506093026775222E-002   5.64438432971885        5.72561784797687     
   5.74571362955765        6.37528976226643        4.02240874006386     
   5.68518853873343        4.09364748066441        5.64104340389508     
   3.92228628497262        6.21305373339919        6.41259967114888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.666911021690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.925557356519643E-002 -1.393631661047951E-002  0.200094393848533     
 -6.773285465344157E-002  8.013318094725491E-002  8.357589549648158E-002
 -8.030441786569822E-002 -0.128535689799697      -7.391225252670020E-002
 -0.181940897640383       0.296855645506329      -0.108130500278764     
  2.650909898938411E-002 -5.034947922156533E-002 -5.887229567305614E-002
  3.177037249775407E-002  0.365228710003437      -0.129736733951110     
 -0.157194566639670      -0.360440844399662       0.323391678508067     
  0.152194128157901      -6.587904726014988E-002  2.006538280593537E-002
 -3.144653830368328E-002 -0.380011640458974       8.560038609038104E-004
  8.978755642861930E-002  0.424956519251589       0.248066838300565     
 -7.359870688724862E-002  0.164125868914887      -0.336849879689783     
 -0.400539192901689       8.428298304073555E-002 -1.528789682536735E-002
  4.750903095410295E-002  0.252234679035993      -0.187113486837862     
 -0.428476382216201      -6.815546867917112E-002  2.802307194391838E-004
  0.130391859438117      -0.316709925288994       0.224169145774482     
 -7.469270948370955E-002  0.166931051629216       1.045282374754341E-002
 -5.100624198505789E-002 -0.107002600749103      -0.272203095866574     
  0.167040028050912       1.502160494231507E-002 -0.251031810410399     
  0.238124322431808       0.212700815590879      -1.203892470872323E-002
 -0.163394616102121       0.107511026704167      -0.194436170775844     
 -0.180971174191693      -0.738405082900089       1.633875045393012E-002
 -0.385006980461052       4.402520717500976E-002 -3.450874750701461E-003
  2.416161251056098E-002 -0.249318675382989       0.557456199006070     
  5.649697678372491E-002  0.252236294982497       9.603290643219609E-002
  0.107612965600840       0.458401157566827      -0.552650534010683     
 -0.166536575808138      -0.136127266715243       0.151819378837340     
 -8.268374882413543E-002 -0.253196801206083      -0.214135880733576     
  0.261199042511941       1.589384434040399E-002  2.197302595681942E-003
  0.195740259254353      -3.193436555553759E-002  0.499498338659938     
  0.140076889755040       2.108240996574071E-002  6.770114013305176E-002
 -0.182051545585517       6.729093589230931E-002  2.859921129103531E-003
  0.137061585798976      -6.654032139700741E-002 -6.967683048233218E-002
  6.990982786288109E-002  0.387905150630942       1.445281025290085E-002
  0.636050081949607       4.434879447844737E-002 -7.096421035051897E-004
  0.381489835659688      -9.589150156965803E-002  0.204954069465281     
 -5.372810883935492E-002 -2.465031230639064E-002 -0.135451127002467     
  0.356329856173684       8.886179983247838E-002 -7.815955497296403E-002
  5.075307186881188E-002  8.170758782873744E-002  9.357083969136162E-002
 -0.102580764323576      -0.552566290273929       0.164152832453518     
 -0.337323311596820       6.081420911312070E-003 -0.282752827306459     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.392010667231715        4.20449408790434       -5.10884117885764     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.535163248366102       -5.82347265749570       -2.34703149681439     
**************************************************
     Configuration num.     18
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.892989645183747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95093531820400      -3.274394199970735E-003  3.678250301991536E-002
  5.132456649681995E-002   7.97090601172424       6.509584500241905E-002
 -3.728023792750806E-002 -4.261838934764783E-002   7.93131497893904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121897775195595       0.209107781369296       6.084602452086341E-003
   4.18429457603768       0.104405087903854       3.356993542021836E-002
  0.233585305809809        4.10989189437482       8.612672449353190E-002
   7.87194321479919        7.75456527962448        4.11230863751337     
   4.12459709960067        4.15664607298846       9.741531398264673E-002
   3.81878105092022        7.79690671567358        4.08579204680065     
   7.78401478939455        3.86255055668120        4.05873103762235     
   3.85727248556534        3.76397967956613        4.04729061418413     
   1.99743528369578        1.99126007560878        2.04469696889248     
   5.98109771682693        1.95963225029659        2.05086902425038     
   2.00300027165351        5.95959030543265        2.09091159182516     
   6.03086536720031        5.96750939181165        2.09093057002559     
   1.97177248831087        1.95526711189764        6.02224462891130     
   5.97985793196805        1.97184454704056        6.02618136268971     
   1.96934695611439        5.95548242820703        6.03991158318321     
   5.97444310614047        5.92944659828277        6.05858991102061     
   2.24609594106640        1.51944696948168        7.90156385910129     
   1.74382858982483        7.92806741268565        2.46641790510364     
   7.91013478003842        2.23905564620564        1.74074858485148     
   5.52613117383359        2.19552761936459        7.91270388996031     
   6.29693485460820       4.537676855706222E-002   1.69750571139129     
   4.06882211346373        1.66132101468075        2.38626937596042     
   1.60929620520490        6.28190007708139       0.112301943158909     
   2.27942315572756        3.97848340899759        1.70493605176465     
  5.390022346478051E-002   5.61068198376685        2.47553601363064     
   6.25704150540822        5.56850866216944       0.145327786426898     
   5.70066902022970        3.96366826142543        2.45158439878712     
   3.95822407008033        6.24317198078758        1.76824007322092     
   1.70465405903778        2.40535228365329        4.10678363580788     
   1.64562441336549       4.008190621497402E-002   5.61189629420615     
   7.92125389777701        2.21184408405784        6.43223539410653     
   6.39837982095278        1.72608088555809        4.15516462217095     
   6.23924513251882        7.79207796663215        6.42345069834150     
   3.94611486460152        1.65918247167347        5.61638302908591     
   2.33578482465830        5.68740250904042        4.01403700143560     
   2.27662082254777        3.87077449786228        6.43299301740671     
  5.351690385266937E-002   5.65070219470739        5.71944836028987     
   5.73465192599477        6.39410299490975        4.02804785970809     
   5.68756908698441        4.09441040153338        5.64480013358660     
   3.92349912870947        6.21797179237903        6.41117584623863     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.660386666372     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.657135143872116E-002  2.053687565638736E-002  0.172355523599752     
 -7.566470840332244E-002  2.277679149089336E-002  0.104992339371752     
 -0.121910523752899      -0.189401502049699      -2.773921675243292E-002
 -0.172956988121703       0.335126039689849      -0.113865426145197     
  5.979059463879677E-002 -1.896138249012524E-002  1.046221472969338E-002
 -1.104279675802629E-002  0.338589372193612      -0.160151164211874     
 -0.162214177858637      -0.433855879000202       0.332236836643182     
  0.160742672341556      -7.054528827328661E-002 -7.463226882769968E-003
  1.575196775691774E-002 -0.464715006908653       6.227485797338222E-002
  7.613389161197130E-002  0.433210668010984       0.307431158790503     
  9.455648084885850E-002  0.206928221175582      -0.254658742499173     
 -0.511649480485917       6.744013821014019E-002  7.172313153273373E-002
  6.706656155056399E-002  7.538663613398318E-002 -0.327109943456525     
 -0.503181149362607      -0.137686856963573      -0.102676155410871     
  0.263317511116247      -0.187049269766969       0.164394026731500     
 -8.423552401799689E-002  0.239980938137387      -6.394254168487322E-002
 -0.112955377090868      -5.140641441762783E-002 -6.149941382827290E-002
  7.542544173803871E-002  9.352445545974314E-002 -0.184116837064971     
  0.223812822720907       0.278008489092352      -0.172741077368420     
 -0.120702017902903       5.895267770030173E-002 -6.558827331483276E-002
 -0.150460110389172      -0.862677359957043      -8.148612257377354E-002
 -0.492992810904626       7.607082954864000E-002  2.577028427521938E-002
 -1.044837298204736E-002 -0.383954576465868       0.378153182275019     
  1.547690128687280E-002  0.164822749863357       1.318028035258008E-002
  0.305841586292736       0.501208197375367      -0.630847337338198     
 -8.616427582730654E-002 -0.123645864267721       0.180677605328798     
 -8.060162892751509E-002 -7.442918794593219E-002 -0.185450980684525     
  3.059446772210060E-002  2.653385319788087E-002 -8.443407317700569E-002
  0.294535199292507      -1.685167886307666E-002  0.323426482907230     
  0.102439284637156       8.230802989009826E-003  0.115578183874978     
 -6.687017214234149E-002  0.141388756105921       0.130691534537512     
  0.121991581617059      -3.633764562573024E-002 -0.151378392783914     
  0.106846674396288       0.429919308384406       8.947557571417350E-002
  0.574569128230419       0.174727064587403       8.696182656885806E-002
  0.369176410657201      -0.101467146212031       0.289826494591517     
 -8.054791067136803E-002  8.265383366515493E-002 -0.106540894226702     
  0.360713577287359       6.140663792747497E-002  1.985061972268458E-002
  0.192080598440044      -6.892440534292514E-002  1.123589091474622E-002
 -0.128958628481305      -0.561738212864204       0.136945220162106     
 -0.440197094757364      -5.208500312423274E-002 -0.237420229034902     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.874510112570475        2.27373399052086       -5.01231669126526     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.28193743545631       -5.45814982796091      -0.449960573068347     
**************************************************
     Configuration num.     19
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.892989645183747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95201923668772      -3.964697914025006E-003  3.706987472571750E-002
  5.135809610692205E-002   7.97625801285076       6.533928378457282E-002
 -3.729194255210420E-002 -4.263176995560805E-002   7.93380512035300     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122590139811372       0.206576931744344       4.925066868525112E-003
   4.17983065196772       0.102273146712409       2.963434998816019E-002
  0.235692038604786        4.11524363848382       8.481239415898367E-002
   7.87512805724501        7.76185230264263        4.11354640046452     
   4.12126557811051        4.15736040244946       9.541831049932593E-002
   3.81904497593594        7.80276397960956        4.08619712181824     
   7.78677271295245        3.86623092360104        4.06184064432701     
   3.85641088825584        3.76742263740821        4.05008022440756     
   1.99829662788922        1.99445764106760        2.04218779769559     
   5.98568774599896        1.96197406277818        2.04915494191981     
   1.99829507938921        5.96205747623607        2.09266874657733     
   6.03464709734293        5.97367207069059        2.09154154543060     
   1.97236437646236        1.95888599641001        6.02455325994514     
   5.98150757078133        1.97427644579426        6.02989018654066     
   1.96344030836875        5.95335061305681        6.04324211716895     
   5.97163840894436        5.92999035871169        6.06262031000324     
   2.25329672209151        1.50501603565327        7.88568686120739     
   1.75573475281072        7.93596157369455        2.45250431113634     
   7.91573798953366        2.23262233873239        1.75961836365784     
   5.51823116945962        2.19950857834026        7.89565357664818     
   6.29770157591700       3.270057443109776E-002   1.71130971499187     
   4.07614162452032        1.66515945572242        2.37135547415697     
   1.60959121835615        6.29481804548695       0.112018166174036     
   2.28429152465600        3.98086613289184        1.71245829848628     
  7.047565855395108E-002   5.61325094770306        2.48039278933179     
   6.25015955638522        5.56389974547486       0.149486579068090     
   5.70770629322036        3.95795297268482        2.44221681100857     
   3.94968326132012        6.24159815878205        1.77936325355317     
   1.69742445956716        2.41116593588371        4.12485634849617     
   1.64949064719021       4.887703211563280E-002   5.60132302567368     
   7.91412223174011        2.20980370297651        6.43960231815850     
   6.40770407892211        1.72344764040131        4.17054174318394     
   6.24068716700487        7.79219712015342        6.42542861607908     
   3.96024508503766        1.64619625505343        5.59841792128855     
   2.33974686542168        5.68366778448366        4.03310320177539     
   2.27733318900621        3.85624421280112        6.43974286153855     
  5.130281623882321E-002   5.65604835402488        5.71222538430429     
   5.72366238905682        6.41389974734489        4.03133255723990     
   5.68908967261530        4.08996280866204        5.64916445219883     
   3.92240346355528        6.22149369307521        6.40474731409369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.653013768366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.100588490538964       4.409162136149950E-002  0.187877282390460     
 -5.910526118038861E-002 -4.373212313406034E-002  0.146847373570757     
 -0.171876430210079      -0.227064270381867       3.331676558835114E-002
 -0.156662195327141       0.344478009421715      -0.139729680302234     
  0.100035854004136       1.281291917869709E-002  9.684249015300224E-002
 -6.098083190186339E-002  0.301063988323127      -0.216201337405880     
 -0.159227573080369      -0.472751231691433       0.310119731199409     
  0.167769538758799      -6.869556227171386E-002 -6.494400541983694E-002
  6.955839548240582E-002 -0.514507559937783       0.109410392838235     
  4.550443767972675E-002  0.335803022509295       0.316600066639578     
  0.280410232641011       0.233970042323312      -0.136776895537394     
 -0.577797177954797       2.135529282518223E-002  0.138137974764001     
  8.318948392363279E-002 -9.539889481329676E-002 -0.425973062476055     
 -0.524339442855860      -0.203804281625481      -0.224266458991889     
  0.363252489300075      -5.996154734371170E-002  9.365624198973596E-002
 -8.246847469270512E-002  0.266641317015933      -0.114505707610973     
 -0.170921171824246       8.971592118381016E-003  0.113284850507338     
 -1.320024534735200E-002  0.190288911435763      -9.926174392458689E-002
  0.241335282820679       0.321193692786089      -0.304676128245763     
 -7.768361030230800E-002 -7.030125780168060E-004  8.294688592600269E-002
 -0.109185382787399      -0.766266410951118      -0.173465722029495     
 -0.577998814331317       8.903208779047940E-002  5.746639883651902E-002
 -3.314153670439952E-002 -0.478768802275106       0.141128057659693     
 -1.907055192212156E-002  2.273585508193377E-002 -6.479836968722401E-002
  0.248061930160281       0.496547045350849      -0.647562132517146     
 -1.555976900008157E-002 -0.103755981214624       0.162884438927514     
 -7.163537063651340E-002  8.808545410379087E-002 -0.116904443721750     
 -5.137373557039392E-002  3.189057076059596E-002 -0.163574048221253     
  0.359528351655825       1.223973677259910E-003  0.144171835867406     
  5.998274290281226E-002 -3.066434512710357E-002  0.159447551393912     
  4.224632901382148E-002  0.180521628893828       0.207666637946944     
  0.101584486636933       2.058564720246418E-003 -0.198662064567328     
  0.122759226282856       0.489758864032444       0.142763757955114     
  0.440299119832963       0.297119567019699       0.186048921743226     
  0.326969204260964      -8.094903825160324E-002  0.309081405845998     
 -8.817206538709270E-002  0.199133198291563      -5.681983080142865E-002
  0.350542937388682       4.030736292896149E-002  0.105027784679004     
  0.334011995753502      -0.238444900138380      -4.206794101954331E-002
 -0.134468267147110      -0.534021770275952       0.108752281798443     
 -0.476272017986760      -9.098213197561768E-002 -0.157341363411522     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.15008718389538       0.444856997063590       -5.59170141534573     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.11825753463281       -4.89917974983347        1.05945945258146     
**************************************************
     Configuration num.     20
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.892989645183747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95336380499051      -4.698594949304774E-003  3.710217014629241E-002
  5.138951638281786E-002   7.98118730540557       6.544799392088579E-002
 -3.730072095860976E-002 -4.264180534131492E-002   7.93567271330826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123157336407883       0.204158745421616       3.381296567206006E-003
   4.17545651958546       0.100081075497356       2.599052313431159E-002
  0.237626795148406        4.11986630014848       8.349136565409505E-002
   7.87825526832467        7.76951341407591        4.11420435271658     
   4.11821914904972        4.15793690350242       9.387307099044130E-002
   3.81932950955543        7.80838450235791        4.08579312278041     
   7.78986990065022        3.86982308813407        4.06397368216996     
   3.85593634601589        3.77051638032767        4.05199546638822     
   1.99974987592314        1.99522247461523        2.03961125770984     
   5.99126590146826        1.96563971181954        2.04798905799862     
   1.99399072311575        5.96468111581204        2.09299000456342     
   6.03670107451273        5.98040461931878        2.09251834271349     
   1.97336398240489        1.96272573814086        6.02496497314413     
   5.98177287986746        1.97636276307065        6.03201874762010     
   1.95897316625858        5.95034186512393        6.04664985032258     
   5.96919646993431        5.93099048428345        6.06469593132074     
   2.25848387884290        1.49106039271677        7.87102620713298     
   1.76672754365935        7.94490242853932        2.43793850557796     
   7.91815737043826        2.22890547273856        1.77225954260119     
   5.51015198676937        2.20314763668286        7.87820616068425     
   6.29834417744310       1.474384506727119E-002   1.72259205957538     
   4.08061819826536        1.67189297215514        2.35596168364982     
   1.60752363485520        6.30125815133165       0.115061317014058     
   2.28961325275397        3.98428473414310        1.71935487574311     
  8.932824645423508E-002   5.62016184773749        2.47990301250066     
   6.24450168480286        5.55648258248160       0.153276714335083     
   5.71214360126031        3.94830385632781        2.42921861154129     
   3.94234980823623        6.23996549942228        1.78765724569899     
   1.69586197530649        2.41804422305648        4.14409407365819     
   1.65420692386124       5.941242138329875E-002   5.59224477379023     
   7.91004536066365        2.21031946186811        6.45110590039885     
   6.41700485910211        1.71963717437889        4.18325457222732     
   6.24574556958443        7.79403653966727        6.43039647653548     
   3.97821916837717        1.63500664837153        5.58250310115240     
   2.34703299219417        5.67867974620221        4.05556280314254     
   2.27673723484202        3.84294163132262        6.44487194746187     
  4.940555421973360E-002   5.66116477628213        5.70528761455496     
   5.71520926096422        6.43330241024687        4.03377968323815     
   5.68954803508935        4.08239000977331        5.65542868345196     
   3.92023509805725        6.22273744834713        6.39664220626586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.640313038908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.969177789256515E-002  4.713425105887077E-002  0.216349408294347     
 -3.889362905660835E-002 -0.106810808938113       0.183451480444489     
 -0.218335811306971      -0.237597405462861       9.137277640799682E-002
 -0.124893375315313       0.319656074114098      -0.169219366517954     
  0.137463077050488       4.368923792962670E-002  0.171837588558710     
 -0.121146901475475       0.256077691462582      -0.276787417495611     
 -0.139000124089385      -0.471738540327961       0.273626865337767     
  0.165992141462637      -5.817850611463664E-002 -0.118840394341741     
  0.112575480646779      -0.510268489409998       0.131851894360898     
 -3.199003932353500E-002  0.180360778131295       0.290311784779192     
  0.480334360871977       0.245812257039082      -1.540313217486214E-002
 -0.603057384170412      -6.212129236287436E-002  0.157031225636520     
  9.499624418531066E-002 -0.257055997152269      -0.449631493515306     
 -0.500601898495704      -0.257267563683704      -0.315059678320988     
  0.440447467361007       5.338899026505498E-002  4.093423449119104E-002
 -7.489106691276161E-002  0.264433180888072      -0.124705757302473     
 -0.207187725976181       6.729782569199083E-002  0.253297016232913     
 -9.578708193417339E-002  0.264401221975908       2.808107196603106E-003
  0.305894879647667       0.337571010113622      -0.378220603431790     
 -4.333301490835469E-002 -7.154545594815592E-002  0.229688056463549     
 -7.726128465925219E-002 -0.547571578830647      -0.248857719022330     
 -0.622300204323396       7.268277279098853E-002  9.474615986260390E-002
 -4.147359054778126E-002 -0.528697576549679      -0.134366423465092     
 -6.324570366768698E-002 -0.134668050387957      -0.110852770536509     
  9.252338028771220E-002  0.436082871136808      -0.591152132303589     
  3.282105416769121E-002 -6.385330310647411E-002  0.129536777529053     
 -4.493653916473883E-002  0.262796977955378      -1.408485205071519E-002
 -9.960362599291213E-002  4.301174069157360E-002 -0.226400869619995     
  0.369058248953722       2.521309633076917E-002 -6.180960494218562E-002
  1.725509813575983E-002 -8.777031922665027E-002  0.189455673061097     
  0.124167266090490       0.193122086567756       0.212137256449641     
  9.383374723224618E-002  5.099607870991011E-002 -0.230907279900113     
  0.110934905544009       0.546332621446022       0.157742391084827     
  0.263899957290905       0.402597273436121       0.278218071113116     
  0.264559726856215      -4.183316419661446E-002  0.271580333410991     
 -7.788635865393334E-002  0.309886621382380      -5.448420212642762E-003
  0.324437776312639       1.574920899277383E-002  0.158456378082991     
  0.462859294038553      -0.407478444901666      -6.676004334238476E-002
 -0.113511042779212      -0.490500713707972       6.376674328947143E-002
 -0.469670241733167      -9.937181962746375E-002 -5.892172379076499E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.76073298912282       -1.27370516798425       -5.24553025115003     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.45841525485813       -4.41083142723810        2.55626018532568     
**************************************************
     Configuration num.     21
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.892989645183747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95412992684988      -5.135728534039456E-003  3.668816497064722E-002
  5.142268840985580E-002   7.98614600892186       6.522207188596471E-002
 -3.730895488135139E-002 -4.265121827840741E-002   7.93742446811622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.643178701258308E-002  0.159088285546632        7.93927205899712     
   4.17149647718328       9.763491783931569E-002  2.204783825247719E-002
  0.239139900013211        4.12373497687351       8.220532556441916E-002
   7.88054617651239        7.77776616218014        4.11404941794400     
   4.11495294666903        4.15940381828628       9.224557040462790E-002
   3.81969626607579        7.81500087548394        4.08469548871893     
   7.79193331572649        3.87327127010300        4.06593023425379     
   3.85542358024042        3.77337717359860        4.05297185363399     
   2.00195460925411        1.99399689499251        2.03703631822911     
   5.99591761346216        1.97069577276882        2.04717117787078     
   1.98996313193560        5.96802974773536        2.09242055140645     
   6.03570082476017        5.98732169366969        2.09461500059596     
   1.97505843972401        1.96635394268939        6.02438729061438     
   5.97910759333298        1.97767491068395        6.03154137160997     
   1.95667311967986        5.94827498555740        6.05103427093716     
   5.96649816983455        5.93320301606076        6.06540490913893     
   2.26133378545200        1.47874390358733        7.85831810139002     
   1.77588415163465        7.95552287350637        2.42429566041351     
   7.91691733138784        2.22850979001157        1.77753676705638     
   5.50086161826793        2.20618639582672        7.86190202936628     
   6.29817753630388      -5.774140939217104E-003   1.72882189573226     
   4.08029331914620        1.68127633333806        2.34270885983081     
   1.60449627799232        6.30047050679569       0.117344700993446     
   2.29544463769314        3.98751587881045        1.72473099076956     
  0.107825654838418        5.63175239970405        2.47342964491328     
   6.24034311186699        5.54806246398945       0.156454123539091     
   5.71346380246079        3.94021196522933        2.41401996099534     
   3.93536728761900        6.23961600386473        1.79175916834298     
   1.69875331560350        2.42506946644635        4.16325395002057     
   1.65917995388416       7.290134523618746E-002   5.58657548165857     
   7.90737308451761        2.21363532285599        6.46779226205209     
   6.42432885869385        1.71660418172601        4.19496662808374     
   6.25380776921991        7.80005842764596        6.43778073365785     
   3.99861156574438        1.62810886583965        5.57108792690047     
   2.35655439857567        5.67219891726446        4.07728202598675     
   2.27392718239397        3.83271049651891        6.44957174232417     
  4.692671827171627E-002   5.66518388112779        5.70008053102934     
   5.70992769138524        6.44923776859611        4.03517908841130     
   5.68780369315999        4.07394159811649        5.66307880097060     
   3.91692965282393        6.22272719388108        6.38697126074307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.625404976628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.388147228750770E-002  5.142839059111217E-002  0.240437028961447     
 -1.419035066143828E-002 -0.135066874961940       0.213605140314637     
 -0.268044150001097      -0.242487484044586       0.135276942178654     
 -9.670278564251568E-002  0.282509136690966      -0.183629752482367     
  0.184483798066708       5.106150750806570E-002  0.227292279451064     
 -0.169376388689617       0.214395061760141      -0.321049379987639     
 -0.102305319635908      -0.442194692510153       0.229535320684467     
  0.164502269234050      -5.078616078873120E-002 -0.157046169306457     
  0.126040653014017      -0.452874663746474       0.129583456762699     
 -0.137961691277170       9.099100788637422E-003  0.236355302063150     
  0.681942114318226       0.242351690267864       7.098547694991927E-002
 -0.590838932853702      -0.159522722004629       0.113908312129639     
  8.665839494310740E-002 -0.365437491627773      -0.387660990164874     
 -0.421997270521224      -0.277247544369671      -0.299901849222764     
  0.478822293398911       0.128311056772327      -1.379964321115822E-002
 -5.434642730580350E-002  0.247318557113562      -9.872032409197018E-002
 -0.214113074014872       0.109195803467744       0.378889102026406     
 -0.159868508620680       0.286331006012248       0.104119957120740     
  0.411396830377516       0.325955519396818      -0.383766700983624     
 -2.733288551715104E-002 -0.139096261451058       0.380072934028526     
 -6.246361416642424E-002 -0.286871744590365      -0.282260807933406     
 -0.613556461426205       3.084231226320577E-002  0.136378323130498     
 -3.323300710109967E-002 -0.518372722858133      -0.356981069479215     
 -0.114857825293840      -0.262521120431978      -0.118313357164778     
 -0.110553795776652       0.326736363724555      -0.460452122476840     
  4.549643284815447E-002 -4.269128584372467E-003  0.102358920614741     
 -8.210047885626614E-003  0.429701345624753       0.109640777547134     
 -0.121073652441723       6.178830600103075E-002 -0.257763883867807     
  0.326757013400055       5.863343176844810E-002 -0.292838743013905     
 -2.531736802451252E-002 -0.201552579023915       0.179606889159386     
  0.150208676881554       0.179000624254812       0.139084227049278     
  0.111717521517068       9.023940130788213E-002 -0.318283416515504     
  6.563719499137639E-002  0.544402971869911       0.127907392576092     
  7.842619075838053E-002  0.458429469352283       0.326070804128149     
  0.179152079939494       2.924795348932667E-002  0.186110612953527     
 -4.599657657614813E-002  0.408634276254215       3.588102032432491E-002
  0.314633634896795       5.286090165003023E-003  0.175650015845340     
  0.549322379853796      -0.525727559010492      -7.827471794866735E-002
 -7.563841446951608E-002 -0.421529965353407       4.216858740108391E-003
 -0.429263244295126      -7.459725109296111E-002  4.068478740940216E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.93884686918121       -2.96991228722574       -4.62357414661661     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.47808497439767       -3.93870701962542        3.63891758019415     
**************************************************
     Configuration num.     22
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.006894623664312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95535052903862      -5.319246407466004E-003  3.696460061495051E-002
  5.145493804575987E-002   7.99071745590677       6.465623415678631E-002
 -3.731417846609256E-002 -4.265718982758544E-002   7.93853577799509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.705289060007018E-002  0.157096567396693        7.93895913043449     
   4.13073718791990       5.220359537103567E-002   7.95751591949278     
  0.240511710921573        4.12665371558829       8.105789336450105E-002
   7.88326321865080        7.78638868403473        4.11328051888284     
   4.11189692049650        4.16120324677298       9.047355996991968E-002
   3.82061730513251        7.82170660679133        4.08295324870399     
   7.79376165662010        3.87651877372585        4.06831629915768     
   3.85570654367433        3.77569602491631        4.05375002976755     
   2.00480594041828        1.99048986963232        2.03565478458500     
   5.99954421175832        1.97583779284724        2.04806831377953     
   1.98727494445608        5.97197386796342        2.09111724119758     
   6.03231542395334        5.99322829979707        2.09834698589514     
   1.97761202196300        1.96930143514967        6.02213214984443     
   5.97422079183949        1.97806283422168        6.03008562406554     
   1.95713253540760        5.94711569884958        6.05510190839900     
   5.96334277904349        5.93581064113958        6.06474233464526     
   2.26120295542592        1.46722787029106        7.84773505447050     
   1.78297404842241        7.96895981355462        2.41137913190384     
   7.91464080164430        2.23192407555953        1.77738267115588     
   5.49129080125603        2.20633242341196        7.84738763809171     
   6.34760134872518        7.96448329415431        1.79556478372338     
   4.07637481672844        1.69335985588318        2.33319246465963     
   1.60108939850650        6.29319091646876       0.116205945568036     
   2.29952671121172        3.98896687681395        1.72849870204922     
  0.123338097319654        5.64740431287709        2.46000858237614     
   6.23889978983112        5.53915743904870       0.160076553458782     
   5.71492520760878        3.93587403630156        2.40049508078567     
   3.92710395529837        6.24186253744483        1.79177750728884     
   1.70668121011645        2.43318770592911        4.17910668954783     
   1.66369498376915       8.807589907121342E-002   5.58174541974371     
   7.90610720025010        2.21872253905954        6.48619094602114     
   6.43458231823114        1.71486064148881        4.20474342095779     
   6.26325982147279        7.80933259285543        6.44903704516059     
   4.02066037357111        1.62768969196085        5.56404857232455     
   2.36892501380003        5.66598248061724        4.09795676201971     
   2.26863000366944        3.82723860338544        6.45340823984827     
  4.619289380892934E-002   5.66714111844295        5.69587191387550     
   5.71183651531862        6.45968548336986        4.03478369563274     
   5.68290960391697        4.06445055779565        5.67055176337874     
   3.91201491635011        6.22148105037140        6.37749448275590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.616640522523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.982417169555301E-002  4.354679426708747E-002  0.254018716521334     
  1.182323634549174E-002 -0.144141795095674       0.230118392522622     
 -0.294278340761485      -0.232876761571812       0.163584211007052     
 -5.400312224330343E-002  0.226923233889605      -0.184651309464928     
  0.207985776909291       4.181856984429608E-002  0.257881321001546     
 -0.210832731683651       0.174885358218008      -0.343708989957962     
 -4.843659074238994E-002 -0.383149507587570       0.183320049623042     
  0.152511496762809      -4.099466273907273E-002 -0.179648724626534     
  0.109789918636566      -0.339509213894714       9.510448188507646E-002
 -0.234192716060831      -0.133147398394276       0.161215095914128     
  0.844521913170691       0.223075035621111       0.115550185054441     
 -0.541276883603080      -0.258983035978006       6.612017171351014E-003
  5.842860909624925E-002 -0.393968324815333      -0.254357800854988     
 -0.270040500280787      -0.274533657445731      -0.226914413608487     
  0.452989016667211       0.162750587559488      -5.744707518253653E-002
 -4.590821946524121E-003  0.220823309092011      -3.799909656369684E-002
 -0.192814326295523       0.138713765884251       0.480630525188983     
 -0.200455794533857       0.291056400226146       0.202414925257581     
  0.510462024438481       0.277756324883238      -0.335344422918173     
 -3.266563344528979E-002 -0.181916121806843       0.550375188978685     
 -5.991496124313373E-002 -4.516487656416830E-002 -0.278580581170201     
 -0.553492580812071      -2.927424952190700E-002  0.175006419698383     
 -1.744615375954945E-002 -0.448770201209344      -0.536362920884143     
 -0.149247227765413      -0.389172940529634      -0.104952299058100     
 -0.303769531776598       0.192966338314285      -0.273596419090711     
  1.083770629020165E-002  6.888942575039921E-002  0.114488393339383     
  2.169019790431076E-002  0.567135979673229       0.226969606621407     
 -9.448718809655050E-002  7.721631871787135E-002 -0.255230107504442     
  0.247447159912838       9.205086761655247E-002 -0.518764397594832     
 -5.121811164643764E-002 -0.348305429478375       0.137219090188283     
  0.124413207318260       0.143670152897718       2.679794630501527E-002
  0.122061179850855       0.119292328525900      -0.437657163901790     
 -4.386621728426590E-003  0.474509561692770       4.982636317139789E-002
 -0.103445976957924       0.439756966228533       0.311114281994813     
  8.200569321667270E-002  0.121043829825136       9.308316174511685E-002
  7.898953854502663E-003  0.455177984359617       7.108973441392845E-002
  0.295300772817439       1.036923656603636E-002  0.159447758425752     
  0.561826413852470      -0.576772228217570      -0.100874818197032     
 -1.991404835371227E-002 -0.317724650723057      -5.209029401425568E-002
 -0.348607577423616      -2.127547130808503E-002  0.129315485795606     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.58280593248942       -4.22350841534860       -3.56903485921862     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.40552775150048       -3.64573903676686        4.44535277315856     
**************************************************
     Configuration num.     23
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.006894623664312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95647555378564      -6.268599861187215E-003  3.765009189754296E-002
  5.149101315600427E-002   7.99548599538457       6.354407898022010E-002
 -3.731665746495356E-002 -4.266002379390901E-002   7.93906318130375     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.764841165502611E-002  0.155531611149855        7.93893081495064     
   4.12778095936023       4.864625464636974E-002   7.95554387873903     
  0.241494233624483        4.12897890844628       8.010577790035088E-002
   7.88633912388820        7.79483843237565        4.11137195281247     
   4.10945601069935        4.16300892249748       8.849259566551360E-002
   3.82159381311713        7.82802776456543        4.08005917418270     
   7.79520478169753        3.87860922303563        4.07056036481536     
   3.85634898687355        3.77785636182134        4.05407992515087     
   2.00831616886565        1.98557194078736        2.03481591948213     
   6.00280561614444        1.98085228223960        2.04984175486511     
   1.98864490417062        5.97737904773411        2.08955692699507     
   6.02623347710171        5.99714551530630        2.10264473109946     
   1.98053661614871        1.97046481319045        6.01775018311090     
   5.96749073401732        1.97669020707327        6.02763452124518     
   1.95913793854943        5.94778991670674        6.05812362884419     
   5.96021623885472        5.93883460576150        6.06309431937880     
   2.25835508828071        1.45714103527345        7.83951864126673     
   1.73490336701080      -1.138933789169972E-002   2.33527710377322     
   7.91528851865107        2.23748201601646        1.77220160015475     
   5.48062864638915        2.20170253558206        7.83736731986445     
   6.34284217039976        7.94959602715880        1.79375364748225     
   4.06949042040084        1.70622726491746        2.32763172812007     
   1.59798069964022        6.27849151922107       0.107013733059573     
   2.30106699507323        3.98547623228860        1.73020587627361     
  0.135039475875201        5.66823377094451        2.44051970348685     
   6.23751500986418        5.53043996681094       0.162043756829101     
   5.71515322722251        3.93859735760354        2.39201763789317     
   3.91783174255030        6.24393952700742        1.78648447766405     
   1.71835503464831        2.44227913689481        4.18957997194055     
   1.66828853931964       0.102015820132839        5.57818349380782     
   7.90507342413538        2.22324190309111        6.50579374973231     
   6.44688599512054        1.71555324049171        4.21022753383012     
   6.27223099089772        7.82224866785007        6.46094856512318     
   4.04379947756620        1.63526180927188        5.56188175775129     
   2.38284594570598        5.66260353931523        4.11706430332577     
   2.26242354914087        3.82819452744138        6.45833072619502     
  4.926013429859547E-002   5.66928071177289        5.69347793199931     
   5.72117898926641        6.46186049541789        4.03302757689243     
   5.67626627412823        4.05368778319332        5.67549117375478     
   3.90229103338953        6.21952091671339        6.36857826616427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.630357503069     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.575879856918037E-002  1.402358162388071E-002  0.257530828106230     
  3.246749570960576E-002 -0.134066867881488       0.230375586419666     
 -0.290834663954927      -0.199886477713819       0.171770783962762     
 -2.015603844998318E-002  0.145761231747374      -0.178572617127858     
  0.202387820511718       1.822490068286331E-002  0.258355748868761     
 -0.212196368934473       0.138088827586015      -0.325228077744580     
  8.562467068511995E-003 -0.281823843688414       0.141298629798977     
  0.139479895292728      -2.395818393100661E-002 -0.181411228757650     
  8.014969464081195E-002 -0.190689238128282       3.785721573062155E-002
 -0.314316292745548      -0.223544356813050       8.066523033911353E-002
  0.877183879274685       0.154215403933836       8.672603955655138E-002
 -0.444425941422530      -0.344287497211222      -0.135791887478567     
  2.365349072860407E-002 -0.306373911035383      -4.942786855864286E-002
 -6.439627317291124E-002 -0.237934981854478      -9.980131796214763E-002
  0.398017036373639       0.140970633032499      -8.844878692933833E-002
  5.708887516222864E-002  0.175020861526839       3.249304296532933E-002
 -0.147807284602595       0.148678306441306       0.545857758426782     
 -0.202169389044846       0.289612039636837       0.292560402398114     
  0.557643475984707       0.200955969294700      -0.245297697789557     
 -3.340012039800387E-002 -0.195102000096062       0.686060818334426     
 -6.810778237267376E-002  0.157631743477116      -0.249117603913775     
 -0.468686400300686      -0.102339864583493       0.213556530240384     
 -7.538615475398728E-004 -0.311623347505617      -0.611430020444186     
 -0.162802017441797      -0.467102572856624      -6.710653912493877E-002
 -0.444502159179100       4.779181922890462E-002 -6.092528547429852E-002
 -5.223362753729432E-002  0.148578997369025       0.149468801693347     
  5.764915854562269E-002  0.633636839394427       0.307706698092597     
 -2.325001350086649E-002  0.105592612102199      -0.214357236606642     
  0.148103541594525       0.106669089332532      -0.700596928648351     
 -5.949438698900782E-002 -0.490510151370074       6.227627924981441E-002
  6.239514304362409E-002  8.964676668403743E-002 -0.119334613484585     
  0.120057479169564       0.131301112128422      -0.538772603300167     
 -9.211740375508527E-002  0.358298326474728      -6.122177464537623E-002
 -0.304120187308008       0.331913418492582       0.226142451837483     
 -1.077498535013770E-002  0.220558254790000      -1.662028796158649E-002
  5.836197958490673E-002  0.400003928782786       6.831822029195528E-002
  0.245737586725464       1.526611577492645E-002  0.103028794439975     
  0.484462759701100      -0.541205687915185      -0.114711609426047     
  5.259395405154959E-002 -0.189849523066393      -8.139905402984797E-002
 -0.198243606968128       6.361453841298421E-002  0.203874987694466     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.08322707873374       -6.07541431071556       -2.91612429252284     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.08401618127670       -3.42682465298448        5.05643849938438     
**************************************************
     Configuration num.     24
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.006894623664312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95750502909022      -7.226594509889947E-003  3.820646714101991E-002
  5.152994107913361E-002   8.00041623455777       6.204494750395381E-002
 -3.731748099831204E-002 -4.266096524888327E-002   7.93923838679712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.812080781351916E-002  0.153967733444660        7.93909084101397     
   4.12489760073899       4.506600803362697E-002   7.95333038946988     
  0.241616171059562        4.13063635238343       7.959420593037898E-002
   7.88905457535416        7.80373790990871        4.10817816027915     
   4.10729801436049        4.16483794895287       8.647239632685591E-002
   3.82190673815031        7.83405153697259        4.07630236738715     
   7.79616368849623        3.88007648094000        4.07247886996593     
   3.85768178842980        3.77973750722939        4.05406267411404     
   2.01190659564391        1.98035625747044        2.03414193941108     
   6.00448454770782        1.98430091649783        2.05166198034035     
   1.99322325646091        5.98394672439547        2.08787845524916     
   6.01818476613322        5.99887769319827        2.10639706881345     
   1.98289534526273        1.96947874286923        6.01270551847475     
   5.96071858086985        1.97489350277267        6.02513320587751     
   1.96266593749872        5.94907229722949        6.06031005000261     
   5.95817335424687        5.94256430416489        6.06029553245703     
   2.25277891036185        1.44920298412464        7.83594820564176     
   1.73578653709500       1.499490239435387E-003   2.32732610002517     
   7.91967157351270        2.24473080177043        1.76098544133166     
   5.47074855612916        2.19348739313717        7.83473511213414     
   6.33765252365381        7.93806719681560        1.78745521105831     
   4.06172054066965        1.71742641985048        2.32632176762605     
   1.59605561550759        6.25971731611069       8.947605068753889E-002
   2.29833168841549        3.97514022127941        1.72884067837535     
  0.140391673803601        5.69230418632260        2.41907828352189     
   6.23470025905948        5.52367176413819       0.163665710859308     
   5.71578611292270        3.95051664373186        2.38767780530256     
   3.90781866744532        6.24632234552409        1.77772422238101     
   1.73258484025149        2.45218758563427        4.19206389595831     
   1.67230931237738       0.109818083471143        5.57447305015241     
   7.90251939430930        2.22684928171736        6.52451493171587     
   6.45999678701366        1.71865421623386        4.20983086986263     
   6.27997227102307        7.83883819673350        6.47124462651518     
   4.06655433872797        1.64882133289102        5.56206134685178     
   2.39647754598170        5.66083720722948        4.13321730549736     
   2.25341969392542        3.83188334413995        6.46302188467138     
  5.545039232002842E-002   5.67251364066943        5.69313712419980     
   5.73750888287161        6.45639863108470        4.03046042928184     
   5.66814993165472        4.04345649199116        5.67681777090707     
   3.88988723400422        6.21966687996396        6.36280851432544     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.663028742856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.069488539053899E-002 -2.212510036906080E-002  0.253711177741933     
  5.741006374042510E-002 -0.115570093371253       0.220025222818916     
 -0.278034212015395      -0.158426158186735       0.163386224298128     
  3.271461673930629E-003  4.196358403339816E-002 -0.165131010443758     
  0.179710702124372      -1.269043463154704E-002  0.231829394677567     
 -0.173009523504348       0.101728847407461      -0.270634685259079     
  6.416654219683060E-002 -0.152284266856469       0.102674651068627     
  0.126424238880050      -6.161633037988527E-003 -0.175513061263685     
  3.314198718620116E-002 -2.637518219267115E-002 -2.709058311835803E-002
 -0.329845863764804      -0.237765262809996      -3.478211386916751E-003
  0.759284772977645       5.252018137094254E-002  1.971043415394695E-002
 -0.311917631242694      -0.394432664530658      -0.283097670727596     
 -1.448570025439045E-002 -0.153782126847769       0.146946454405437     
  0.167394275641708      -0.186179510434107       5.401152401988467E-002
  0.306847021832154       9.170948722044882E-002 -0.120912973757436     
  0.110553003817617       0.128978692523330       0.107943755577863     
 -8.327582407342712E-002  0.137860876381858       0.558120461601741     
 -0.170114612222076       0.258251726311759       0.354441948563125     
  0.541809792302982       0.102502719563615      -0.118832567524235     
 -3.482274320753535E-002 -0.173824317481965       0.728791651602957     
 -9.824800516421463E-002  0.295275493394897      -0.190411315305916     
 -0.396897249449729      -0.170703629756205       0.245445535439438     
  2.267711898404217E-002 -0.143277239823978      -0.531131517963322     
 -0.144799951019489      -0.465123947676359      -1.851706322893123E-002
 -0.474355751739976      -7.856207782589071E-002  0.126811594864687     
 -0.125485010297105       0.218245248163275       0.159992276148241     
  8.044151029739346E-002  0.590198616709960       0.353441458409373     
  8.307785245145655E-002  0.134004864921192      -0.149456843604539     
  4.510297019300902E-002  8.604986136151445E-002 -0.790625842381990     
 -4.343751437879086E-002 -0.567547643685442      -1.585621092119756E-002
 -2.978342748332225E-002  2.811274931454310E-002 -0.278722729087365     
  9.791028948670047E-002  0.141286451804260      -0.574588103426446     
 -0.184698664225758       0.225421547455973      -0.187363366872963     
 -0.499865297304375       0.167931720168212       0.107882127506796     
 -8.629805564311793E-002  0.316375157592641      -0.158074543963278     
  0.122996058703807       0.296147822796672       4.497875425879407E-002
  0.164943437021919       8.063224748595631E-003  2.285931215730553E-002
  0.326040240971137      -0.427993069625470      -0.111616600397645     
  0.136938644881268      -7.635664903820352E-002 -6.958160065763230E-002
  6.806188011046956E-003  0.144306133446134       0.252914285934460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.32122776189692       -8.73018178050327       -2.87288999492136     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.54708645357389       -3.11292846111603        5.37479956604007     
**************************************************
     Configuration num.     25
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.006894623664312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95786855460047      -7.882854002056957E-003  3.822705004889182E-002
  5.154608697422690E-002   8.00225914660789       6.114276888574083E-002
 -3.731747190440121E-002 -4.266095485281941E-002   7.93923645208149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.835903441995369E-002  0.153479898679842        7.93911006638252     
   4.12373404640497       4.366257620208971E-002   7.95227547933250     
  0.241539869433163        4.13104204987641       7.912415636775653E-002
   7.89011398452159        7.80688279881321        4.10625245005125     
   4.10633640600528        4.16530011689463       8.547930593695904E-002
   3.82195100685383        7.83625869277400        4.07405580205988     
   7.79656749708123        3.88013975476902        4.07304833687898     
   3.85827638537221        3.78015026165727        4.05381246951308     
   2.01337951747616        1.97816709770549        2.03371258323002     
   6.00462640349773        1.98496890968972        2.05237732789610     
   1.99603053012132        5.98624975532902        2.08707532694573     
   6.01474297809129        5.99851683898354        2.10756119792675     
   1.98389200382739        1.96851235003375        6.01062622552006     
   5.95838721130529        1.97383432592213        6.02386569549075     
   1.96454898103842        5.94933894047577        6.06082814096781     
   5.95750479671322        5.94417447125796        6.05857092989546     
   2.24966863300304        1.44636241033156        7.83586459343556     
   1.73525703380761       7.891985731166607E-003   2.32582085689489     
   7.92158303414876        2.24704041365133        1.75500507414732     
   5.46642995863595        2.18931816589938        7.83583979353353     
   6.33524024851866        7.93468361018273        1.78356928279476     
   4.05865372485156        1.72116389862471        2.32633067991300     
   1.59551595344002        6.25183360278643       8.000099548280722E-002
   2.29597654687118        3.96924446657485        1.72747482266881     
  0.140211513868743        5.70171757109853        2.41055488234378     
   6.23330630167479        5.52122548376661       0.164317393025485     
   5.71629097827017        3.95849965960617        2.38705092416671     
   3.90377499696091        6.24662172703722        1.77307233085568     
   1.73888545941288        2.45605607780068        4.19009720409388     
   1.67373568431254       0.111130903383537        5.57280609279845     
   7.90032819850814        2.22757408173919        6.52989656039590     
   6.46482419980117        1.72033888582829        4.20768979227867     
   6.28179416221072        7.84570219199553        6.47487113490095     
   4.07498041981888        1.65568459296552        5.56240997314144     
   2.40166891977239        5.66125559055081        4.13820390751210     
   2.24943100973392        3.83347964793786        6.46467694170793     
  5.823270755619278E-002   5.67420256146921        5.69343579532720     
   5.74543948719064        6.45239290461231        4.02897667496917     
   5.66466985277134        4.03987129541561        5.67625876869375     
   3.88504590752847        6.22080947366269        6.36091381791947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.679860210257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.978034586661258E-003 -3.110896656164083E-002  0.250955247043065     
  7.697180388781354E-002 -0.105382120809529       0.217199426317815     
 -0.269193709265844      -0.141541401282715       0.158122163789192     
  1.218765879186940E-002 -4.687630389348078E-003 -0.161680229196543     
  0.170609803511064      -2.510402179081057E-002  0.217655177421736     
 -0.159346872620972       8.902766221237063E-002 -0.238406785890847     
  7.997212215762901E-002 -9.661439813571357E-002  8.832244490872936E-002
  0.120818609833927       1.903300864701742E-004 -0.169589087867677     
  6.798397190620035E-003  4.017301837975214E-002 -4.997552399573785E-002
 -0.321165008638868      -0.224432620246693      -3.780192154905807E-002
  0.659019020707577       1.177314809153434E-002 -9.929523234920776E-003
 -0.242071759604158      -0.394533601474497      -0.342845704778364     
 -3.602488608377736E-002 -8.530843807191785E-002  0.206623652668459     
  0.260947515143004      -0.157255404669691       0.125268778644004     
  0.257892315852673       7.844887762249950E-002 -0.146967498139143     
  0.135079287924651       0.106707299919851       0.144455540647239     
 -5.836217171012535E-002  0.131671581085651       0.552440106013474     
 -0.148741342562146       0.232801643708432       0.364928931966766     
  0.522105711761466       6.395836497203668E-002 -6.613371659275896E-002
 -3.031876922972918E-002 -0.158068150189639       0.715267276109954     
 -0.115182039369850       0.324093442066456      -0.161790201927323     
 -0.368529205088432      -0.191058781967424       0.256595051749486     
  3.226992639701900E-002 -7.735685273256292E-002 -0.453448328711638     
 -0.130384542604364      -0.452226986851823      -1.891269725167554E-003
 -0.438526976638788      -0.113593422612973       0.183355229856586     
 -0.153782915720112       0.239486533785345       0.153956868278500     
  8.303332246752335E-002  0.529944154041025       0.363066769975622     
  0.128867514111423       0.146571051381370      -0.121154736073651     
  9.944385957466516E-003  6.958586864579432E-002 -0.793110001157912     
 -3.136529179011289E-002 -0.575390875208483      -4.298994740289951E-002
 -6.857011624735038E-002  8.237591050643440E-003 -0.330376377976158     
  8.452493845753221E-002  0.144247957891509      -0.572508749709246     
 -0.216089640051231       0.172271549168239      -0.239685183702772     
 -0.564431199103478       9.500064301177261E-002  5.675789530953664E-002
 -0.106985655752365       0.343130861911689      -0.216455318244933     
  0.147412174442375       0.251465045009343       3.156652588094788E-002
  0.126158627545941       6.235150463530150E-004 -1.262381526314381E-002
  0.252825090851315      -0.369302123402606      -0.106186187795998     
  0.170370450022782      -3.759347225915618E-002 -5.457022425046710E-002
  9.567171309729748E-002  0.168182232660101       0.266103558181464     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.900471880602630       -9.76155576561129       -3.06984739131493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.46844972186030       -2.98519650358209        5.44461269738033     
**************************************************
     Configuration num.     26
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083504443954967E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95834834016199      -1.006054814427971E-002  3.895416671326460E-002
  5.158849924693564E-002   8.00665882072970       5.816024942517863E-002
 -3.731753932801266E-002 -4.266103193081056E-002   7.93925079635462     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.867599567467081E-002  0.153029507867920        7.93958713831073     
   4.12036895814335       4.021053388624724E-002   7.95032307705499     
  0.241405716852533        4.13179499307955       7.825495025595409E-002
   7.89262495814322        7.81392548813837        4.10106632539474     
   4.10365548456968        4.16599961537050       8.328218561704658E-002
   3.82229214855803        7.84162094237224        4.06788272095289     
   7.79702295131515        3.87955518977973        4.07462104820426     
   3.85933819203539        3.78087193012025        4.05272185385270     
   2.01661321096348        1.97298101846077        2.03199963952805     
   6.00371105624819        1.98590804981631        2.05407893379838     
   2.00486865769518        5.99226279011252        2.08416562933882     
   6.00596448599109        5.99591278656771        2.10903195956376     
   1.98663225920269        1.96566584204563        6.00662348466103     
   5.95330691851804        1.97102920951720        6.02177360607270     
   1.96958671588334        5.95036488921775        6.06057483419662     
   5.95572744070653        5.94788387910682        6.05438922499992     
   2.24193039888173        1.44081717921376        7.84006521863929     
   1.73092608910836       2.415205555738306E-002   2.32574927804956     
   7.92932995125673        2.25253434465246        1.74137423585070     
   5.45453717463352        2.17666708476577        7.84448037874873     
   6.32739924720356        7.93000460734926        1.77121974709051     
   4.04962196917466        1.72728622175704        2.32983063300367     
   1.55691197915439        6.18860934097738        7.99031721999904     
   2.28807562370875        3.94980551207552        1.72339105823656     
  0.136048036033403        5.72478846007622        2.39046612247291     
   6.22717051654158        5.51691870338735       0.166959497274068     
   5.71771900382110        3.98456728266414        2.38965201688387     
   3.89508270869363        6.24752292866529        1.75921977878932     
   1.75403768062694        2.46552066098165        4.17761988241103     
   1.67808381537097       0.108356341628824        5.56908960268163     
   7.89181638825273        2.22743804428643        6.53812391621161     
   6.47684825849409        1.72545805105771        4.19909980382799     
   6.28337183992298        7.86260582683481        6.48133294531755     
   4.09000579061941        1.67391931996842        5.56329818544882     
   2.41376687963972        5.66763921970771        4.14930303388365     
   2.23937219570719        3.83816297903069        6.46917499132735     
  6.701611837764021E-002   5.67881334071307        5.69399442878523     
   5.76594444273888        6.43777349307150        4.02560536539119     
   5.65675450293737        4.03189744226370        5.67505518001945     
   3.87471575654931        6.22578880988844        6.35950593684971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.728487670625     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.439736705935276E-002 -8.946670745174767E-002  0.228564460501168     
  0.110927020736278      -9.730654757391088E-002  0.194819285485469     
 -0.282753655359851      -9.859171862174056E-002  0.120200807881293     
  2.606793744099547E-002 -0.112561994277583      -0.134240087399777     
  0.151108247754909      -5.257743879220861E-002  0.164889539122136     
 -9.915414410771010E-002  5.536428544685741E-002 -0.142002899010618     
  0.125431260997083       3.933635347150971E-002  6.435352358398390E-002
  0.108815569797652       3.613296289623878E-002 -0.153129642180296     
 -5.769775121175370E-002  0.189312796905520      -9.210853954369012E-002
 -0.273307303327820      -0.167582744161165      -0.115053511740343     
  0.328090460022623      -9.006054966453990E-002 -7.715422368526401E-002
 -8.443495971506547E-002 -0.343914476118670      -0.458669660618219     
 -8.320079594290135E-002  5.738632800644046E-002  0.249663752781609     
  0.424852224574905      -9.862108813533986E-002  0.281714941536241     
  0.151722867182335       3.767038789326980E-002 -0.204754439617138     
  0.179586533434250       6.188238735636508E-002  0.215278367247686     
 -1.069750089131296E-002  0.117624037646487       0.501898100263359     
 -7.424865426440849E-002  0.158519064208135       0.364248602007681     
  0.414229641612648      -3.356172736802214E-002  5.718850434781696E-002
 -3.050515711240394E-003 -9.520189713333707E-002  0.609281794116855     
 -0.156871875706157       0.339607257018858      -7.102642681817618E-002
 -0.283020051900817      -0.227787683723880       0.276299236054746     
  5.736335680456341E-002  0.101286180557140      -0.166749105461223     
 -7.080277849951140E-002 -0.357134207323234       3.387740722740673E-002
 -0.276664003437029      -0.181198392730821       0.291803362657217     
 -0.205788563167964       0.278567707762677       0.121621321661284     
  7.831536145753565E-002  0.295592263916453       0.361862303907163     
  0.243832061781844       0.173314139243233      -3.577237815489218E-002
 -7.869975384319020E-002  7.958135469683252E-004 -0.684089545576086     
  4.700640994837249E-003 -0.520914149715613      -9.382927750016716E-002
 -0.159507492689413      -3.410657251099002E-002 -0.423439018974640     
  1.958880822955752E-002  0.149586856716335      -0.513005720566858     
 -0.276359255893402       5.786953050075186E-002 -0.363578644243971     
 -0.656533613543135      -8.733916398959143E-002 -5.877912230865735E-002
 -0.133107307380550       0.376416486342105      -0.378812851867332     
  0.209302017200100       0.128082535628869      -2.641464551564374E-002
 -1.117748957012150E-003 -2.255614142594264E-002 -0.108784927418339     
  5.495999079264891E-002 -0.190115769384920      -0.102826965336160     
  0.244577871279708       2.869781507978818E-002 -4.223167186609142E-003
  0.311574920859111       0.207236594581560       0.275275844356172     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.651527465031251       -12.5996672124240       -3.72113817130659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.56902015302550       -2.38731250231816        5.37197194906015     
**************************************************
     Configuration num.     27
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083504443954967E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95850454793030      -1.233139878026368E-002  3.992842285588261E-002
  5.163225293688332E-002   8.01107175007507       5.490861838666932E-002
 -3.731868578042372E-002 -4.266234254346611E-002   7.93949470238118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.920094134552384E-002  0.152872893620937        7.94111616007993     
   4.11685542387083       3.645564893460312E-002   7.94899277587777     
  0.241004585166185        4.13219871188291       7.738905288258000E-002
   7.89484808995685        7.82047837019201        4.09564241025319     
   4.10120021060659        4.16655556736605       8.113451512255919E-002
   3.82279155236553        7.84727406978489        4.06185487807842     
   7.79766557345888        3.87904159361229        4.07670070291752     
   3.86046265345791        3.78164343417928        4.05101960189863     
   2.02050826449405        1.96889995171023        2.02908056756547     
   6.00031201817775        1.98576093373792        2.05534437931627     
   2.01469616217125        5.99825386444392        2.08081761906584     
   5.99712575455191        5.99115244219336        2.10870263900898     
   1.98804439443240        1.96239428626401        6.00381118480903     
   5.95056277309910        1.96783468345391        6.02064948881975     
   1.97363648098086        5.95208362249250        6.05728909135030     
   5.95371810882537        5.95147560346769        6.05031989616123     
   2.23476692993776        1.43684131748582        7.84877984576667     
   1.72389504959982       4.332327267559782E-002   2.33051901627528     
   7.94000906040999        2.25629954690844        1.73008313376709     
   5.44187935913023        2.16215737457486        7.86154512193222     
   6.31652565040777        7.93026889883383        1.75597036517748     
   4.04141149950423        1.73040074962126        2.33849995868300     
   1.55755168159077        6.17063850425821        7.95529297599423     
   2.27616063037940        3.92411324273086        1.71956329975318     
  0.129347317276923        5.74859311847502        2.37305693013524     
   6.21681561350225        5.51605233166712       0.170034454717496     
   5.71980036753326        4.01580931998175        2.39742100288199     
   3.88811622082006        6.24796194263692        1.74418019661943     
   1.76841145542114        2.47397432118323        4.15619359785381     
   1.68366321156786       9.675040394802206E-002   5.56427674902489     
   7.87967678643823        2.22493040105841        6.53868283747509     
   6.48936856958436        1.73191009955580        4.18601928754738     
   6.27979708184080        7.87987528252121        6.48267820337272     
   4.09615975539778        1.69197011191241        5.56418884757469     
   2.42483302672756        5.67866936950993        4.15718675594280     
   2.23181502644148        3.84323016023553        6.47318330556601     
  7.744184464839970E-002   5.68250895676064        5.69513243715708     
   5.78720918480404        6.42100176028560        4.02356549751446     
   5.65208707806190        4.02729553685800        5.67360920136097     
   3.86811340858122        6.23341376893536        6.36233697930768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.761895417309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.935249327299125E-002 -0.139373121132775       0.209064268694396     
  0.161153650096854      -9.724225999341234E-002  0.176821304995085     
 -0.297685648709222      -5.969611814661067E-002  7.945452658652757E-002
  2.695875665123780E-002 -0.212197214378340      -0.118002948978742     
  0.123181919246950      -7.260559970760420E-002  0.113201912688122     
 -4.471526483713401E-002  3.329614782381441E-002 -4.178321667128208E-002
  0.155571117679473       0.155352053229383       2.730885501504945E-002
  9.355340388994747E-002  6.352748727992415E-002 -0.124524285365929     
 -0.144623990526760       0.304084207214452      -9.615904285329049E-002
 -0.172221410006423      -0.111108654776009      -0.177437666605120     
 -4.952772756514272E-002 -0.168123236891477      -0.124305828092005     
  8.369713869591364E-002 -0.192207244986618      -0.525116986118470     
 -0.114661676748676       0.153404246307561       0.196476186559924     
  0.486972243436529      -4.243637655632397E-002  0.405141842974518     
  0.101178104259933       1.077550644403775E-002 -0.275107442731561     
  0.223128186472967       3.803802788387640E-002  0.275433232559572     
 -2.696451080283126E-003  0.106789436866059       0.425144923379843     
  1.180978365509467E-002  2.339551304884626E-002  0.321071582020415     
  0.224214065836748      -0.110366793223784       0.130235310408843     
  4.800918876294577E-002 -3.196285394607761E-003  0.401278817449617     
 -0.181964100867458       0.277133768962696       1.938801764548109E-002
 -0.184295640333663      -0.234681263626334       0.278877351425605     
  4.944567526775909E-002  0.254059973493997       0.251184776221841     
  2.317995732119236E-002 -0.159738415805649       2.607746166674920E-002
 -7.208746728390400E-002 -0.230445867093490       0.332815721435125     
 -0.202004970723004       0.273642252134582       6.222441271955360E-002
  5.502891328351586E-002 -2.334012926861639E-003  0.331335945059387     
  0.341986789428645       0.182881476330329       4.570682143675452E-002
 -0.152014789017679      -8.041177091490520E-002 -0.460125063236221     
  3.460989555496843E-002 -0.343577238258677      -9.732111277682189E-002
 -0.213945140020866      -4.912717336589184E-002 -0.447377029386719     
 -8.117332456463125E-002  0.161547978405617      -0.384401446495974     
 -0.288974259318176      -4.184105350441705E-002 -0.449230193580187     
 -0.613761956606799      -0.227485590977458      -0.137873935709868     
 -0.129580135529427       0.356680109083453      -0.550687787118146     
  0.236895709977129      -6.648036412016031E-003 -9.732228767358182E-002
 -0.165697074924977      -5.171644969392142E-002 -0.195856219391691     
 -0.124898227757844      -9.974361009995219E-003 -0.108426874402735     
  0.292695196114058       4.085586401671514E-002  6.138519272912144E-002
  0.479573048057398       0.204057638137060       0.252540050559839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.98530787359268       -15.3301255380204       -5.26968873341049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.866770036276799       -1.76767658846677        5.03621203732847     
**************************************************
     Configuration num.     28
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083504443954967E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95842631336439      -1.442435907199907E-002  4.170860268222765E-002
  5.167049180088312E-002   8.01508879634510       5.228941777780403E-002
 -3.731958286647172E-002 -4.266336808326394E-002   7.93968555611806     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126705368994403       0.195084116785919       3.562687215662354E-003
   4.11363021327799       3.324824278193408E-002   7.94841393367216     
  0.240569819632335        4.13209815775820       7.651568635046570E-002
   7.89694157160770        7.82636873500844        4.09162464373145     
   4.09922938964480        4.16654214396838       7.976253845483001E-002
   3.82358181554986        7.85282529552812        4.05696564532025     
   7.79758768614252        3.87828969529744        4.07942870974592     
   3.86137460363254        3.78179440576632        4.04960759083272     
   2.02479042445558        1.96604187559205        2.02594768234545     
   5.99562691284233        1.98449436766891        2.05610515950887     
   2.02368762746208        6.00344555905071        2.07743282777671     
   5.98780167126206        5.98552784731128        2.10711014660619     
   1.98884908169974        1.95917105782915        6.00178939758356     
   5.95111465500896        1.96426732090249        6.02180816379877     
   1.97727240816599        5.95432140556485        6.05282808293025     
   5.95217131289836        5.95500622405648        6.04771998239997     
   2.22624596935071        1.43469209426621        7.85963021677428     
   1.71607977831732       6.447048674996639E-002   2.34088512994818     
   7.94877878798059        2.25766509470564        1.72380274258656     
   5.42824471753669        2.14589145979475        7.88434024456392     
   6.30234885423437        7.93362798151420        1.73976355008153     
   4.03525421363630        1.73068094152610        2.35186639823949     
   1.56068565176697        6.15620972770639        7.92180069574104     
   2.26246422707373        3.89408895541801        1.71603257406229     
  0.123094694035805        5.77146457760736        2.36032610238629     
   6.20252797932344        5.52025341334488       0.174383922847296     
   5.72275933597688        4.04814505276465        2.41037783139380     
   3.88348616862431        6.24657214862000        1.73014562471449     
   1.78029939243304        2.47982682825577        4.13076216721047     
   1.69008374732007       7.991514561499258E-002   5.55769568062913     
   7.86597530337743        2.21913367195664        6.53176261165900     
   6.49975401843692        1.74004548529792        4.16845387651234     
   6.27163059695559        7.89420584273806        6.47862016059215     
   4.09318780732037        1.70994101361513        5.56567671106136     
   2.43324319799299        5.69437688618691        4.16020590870399     
   2.22575380970053        3.84698816312049        6.47647307771081     
  8.642104074514188E-002   5.68520320411297        5.69491417235976     
   5.80614389218224        6.40507861406387        4.02305646081443     
   5.65037390059447        4.02692369210043        5.67299586734477     
   3.86611733786558        6.24406828610857        6.36851643266820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.755717822140     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.554855606025061E-002 -0.172643214861958       0.166516364665312     
  0.207543203219690      -0.107916068232236       0.146357942269835     
 -0.319064063480070      -4.460052609980565E-002  1.481561334008398E-002
  1.064002540043050E-002 -0.286749100666814      -8.915268936716446E-002
  9.169249304791864E-002 -8.539932111545297E-002  4.229332492444583E-002
  3.487575896265862E-003  3.468344900104152E-002  8.049517848875239E-002
  0.170398381413916       0.243801795005559       1.577151522222199E-004
  8.760332024098388E-002  8.126526758480708E-002 -6.571193291264850E-002
 -0.242430820801210       0.353769152269127      -7.080873689854617E-002
 -7.490063030730303E-002 -6.926298543900961E-002 -0.205491097138778     
 -0.378970293696370      -0.206846559718866      -0.133116273736067     
  0.232077551506711       3.963914576979212E-002 -0.523798196140178     
 -0.129979453791156       0.182027485474133       8.770234743858479E-002
  0.399637287495507      -1.308709496988659E-003  0.424541015443677     
  0.103671404995084      -3.547490024792948E-003 -0.379911138381147     
  0.244044960961834       3.028724851183951E-002  0.299837923299595     
 -1.245772488337996E-002  8.485595808193667E-002  0.442696638901345     
  0.103284953871570      -0.141960888320440       0.232292069005503     
 -2.154920166586301E-002 -0.158584894432469       0.141912411565044     
  0.120146566690068       0.116920085147995       0.191208577701834     
 -0.179455503495808       0.165355758637101       9.879445419727886E-002
 -3.677577745523315E-002 -0.209318009716258       0.254237180068310     
  7.455938636184613E-003  0.369370879191296       0.732750866144268     
  0.131690870770784       0.105767678950362      -1.528963285556199E-002
  0.110964023963539      -0.269867371919359       0.315893040995786     
 -0.141138782673484       0.218624097075645      -4.022533989642259E-003
  1.789838912270308E-002 -0.327867892939827       0.270541466760649     
  0.405500605906679       0.180745012711813       0.115090379247828     
 -0.215322114293625      -0.139607404114871      -0.291250760557699     
  5.216601814540393E-002 -8.994587352834162E-002 -5.682643819256422E-002
 -0.255404725296564      -2.434807469037242E-002 -0.386741301305456     
 -0.190847909612137       0.166389133548831      -0.231946719155795     
 -0.246802700459893      -0.139648858194247      -0.475851826477237     
 -0.412125461014984      -0.331723332185199      -0.181703496625387     
 -0.101751377350137       0.285925939527863      -0.712200541293416     
  0.243400275058593      -0.123516159075946      -0.165246879917789     
 -0.317523556925222      -7.924191510404414E-002 -0.247712605135916     
 -0.265124540488899       0.149457769545678      -0.137028620175967     
  0.311408230140193       4.605921749668245E-002  0.130394481891713     
  0.575320110098906       0.153256431718319       0.198760123739764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.48664981790914       -16.7890898923729       -7.21522687873358     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.470356978248175       -1.77958466090581        4.35559628053368     
**************************************************
     Configuration num.     29
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083504443954967E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95805991057312      -1.695394530164420E-002  4.450762909754913E-002
  5.170699357161576E-002   8.01884796406923       4.968453278958830E-002
 -3.731955646321456E-002 -4.266333789932816E-002   7.93967993886477     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126631268526305       0.194131468151331       6.103256460166412E-003
   4.11132511423297       3.024540299409995E-002   7.94886800308909     
  0.239649866735969        4.13203488631345       7.592601365203967E-002
   7.89893621630705        7.83081741029048        4.08804298948858     
   4.09754271628428        4.16538018834277       7.901010799005360E-002
   3.82402299128364        7.85835918387905        4.05258483742875     
   7.79698000113591        3.87726253378718        4.08306743522314     
   3.86187893416317        3.78119634510592        4.04797133958227     
   2.02778024993341        1.96525143374263        2.02252315405596     
   5.99002663363268        1.98240538727998        2.05558115595756     
   2.03219049060083        6.00735112176587        2.07282976514418     
   5.97855435831983        5.97867259086968        2.10429867472746     
   1.98936285292879        1.95723352497227        5.99964211167447     
   5.95319243313098        1.95996222293037        6.02462269164675     
   1.98150973693450        5.95595330053116        6.04719224515635     
   5.95206122447661        5.95792380883124        6.04646406652016     
   2.21759060654899        1.43284543792437        7.87092514455718     
   1.70887337269859       8.721823532395838E-002   2.35577278384332     
   7.95577580822783        2.25562011014428        1.72174151062720     
   5.41522520291313        2.13115461656031        7.90959746723819     
   6.28373608395999        7.93830024194503        1.72545929718199     
   4.03134429594568        1.72764330648269        2.36899754373470     
   1.56591830199723        6.14746367649128        7.89256752384475     
   2.24845568507589        3.86249514975525        1.71349037303961     
  0.120752665392394        5.79001738044730        2.35212246538655     
   6.18432365185918        5.52764635132634       0.177765316633662     
   5.72832221856746        4.07810828711823        2.42774161642983     
   3.88215413922230        6.24698953558607        1.71863075895937     
   1.78756121515123        2.48259209405082        4.10650587731621     
   1.69731665852711       6.285477361865559E-002   5.55088245198412     
   7.85076820948488        2.21026052314243        6.51772076987542     
   6.50508639522836        1.75038698510244        4.14853797512190     
   6.25952050047489        7.90375378601725        6.46857645330915     
   4.08196909407014        1.72626712658932        5.56655619744535     
   2.43920881929780        5.71472847726850        4.15912433260906     
   2.21990205887007        3.85154105641971        6.47786253555714     
  9.273705436881560E-002   5.68959830535576        5.69149760449947     
   5.82003722268866        6.39186407384392        4.02372016835621     
   5.65236733885310        4.02855479099072        5.67410577113253     
   3.87071979140536        6.25726069615476        6.37631328449998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.711477795754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.193122558749047      -0.198213935836932       0.104384586158301     
  0.261951839182155      -0.132800487726618       0.111779414074556     
 -0.354912519172345      -3.950217870671053E-002 -5.871838419365704E-002
 -4.608208031103393E-002 -0.323402214254264      -4.807170359480888E-002
  8.326582470573841E-002 -8.077357731626457E-002 -4.122669008618063E-002
  6.773940466435871E-002  4.258743678026778E-002  0.199925507518107     
  0.142383647229681       0.303831383572345      -2.117160997440572E-002
  0.121959129811599       9.430442090462678E-002  2.091347077458413E-002
 -0.324808215022619       0.310051823883800      -1.003702453116727E-002
  1.044666028752784E-002 -5.436550272090613E-002 -0.185423053283701     
 -0.635675204439171      -0.198337219362999      -9.951460651068735E-002
  0.362975769287717       0.343671993524408      -0.454768686934625     
 -0.147275933275646       0.144038164289672      -1.121860075425252E-002
  0.192648777182538       3.090552849279548E-002  0.336195361062598     
  0.146930498063242       1.761862180534422E-002 -0.498595304565179     
  0.235399107889130       3.248797756273540E-002  0.283243256781725     
 -4.330496320602566E-002  7.891454742034064E-002  0.528061719808103     
  0.180175384055774      -0.325230425342800       0.113391549614708     
 -0.302162012712085      -0.177595476285028       9.998552039042995E-002
  0.193379619849280       0.243147383526871       7.815177012836391E-002
 -0.127854015967028       1.741242013366096E-002  0.146122488043483     
  0.127062173697736      -0.137417921287151       0.197662376611740     
 -5.784080265842560E-002  0.430131944276092        1.17881439601704     
  0.251113735282848       0.428744742685049      -8.885563710670412E-002
  0.232560154722393      -0.289145910764849       0.249259876404416     
 -2.825837468403201E-002  0.118523327710635      -6.343680413014723E-002
 -3.773778312398147E-002 -0.638226649748939       0.185629665485891     
  0.411438233830831       0.145792058659878       0.164950648979789     
 -0.253502866152757      -0.162946951288298      -0.222510279736028     
  5.137974364349472E-002  0.151159700708577       1.111085833162655E-002
 -0.216258982966534       2.759797955823717E-002 -0.252491550660299     
 -0.269338982067849       0.142202897638989      -0.151570714861620     
 -0.151284830047244      -0.259337355817683      -0.429312071638942     
 -0.124159188447087      -0.383298592998874      -0.181395093776143     
 -5.712465449203852E-002  0.167480768181374      -0.836055753786432     
  0.232427155637929      -0.206996091162350      -0.217875209517859     
 -0.412296139310903      -0.104432116671547      -0.255994610179007     
 -0.349249547266369       0.273442320470506      -0.176345582479478     
  0.285036566034509       0.107345160588615       0.177744754729405     
  0.552179792381214       5.313290380461207E-002  0.119253924638071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.36766449850205       -16.2353212321428       -9.20407393129978     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.330071261565526       -2.21942244296508        3.22941043432412     
**************************************************
     Configuration num.     30
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.083504443954967E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95759387000351      -1.894857863405072E-002  4.602620771149640E-002
  5.173298111152818E-002   8.02168898849759       4.805858990589437E-002
 -3.731598609249299E-002 -4.265925628778617E-002   7.93892034782260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126282600989360       0.193428839771253       8.493773096301940E-003
   4.10959726413601       2.816713114972597E-002   7.94846455981270     
  0.238785018670907        4.13229795853361       7.589658418155558E-002
   7.90052854507554        7.83397552830525        4.08457660196514     
   4.09582683560952        4.16412556693611       7.855325219680190E-002
   3.82442140970445        7.86310213662119        4.04916336148942     
   7.79626355897672        3.87659230530025        4.08462533444641     
   3.86215352152608        3.78105925064828        4.04559900414576     
   2.02949640101854        1.96516925219168        2.01927731708541     
   5.98519885028845        1.98130972417578        2.05371884020640     
   2.03757122005167        6.00929508664881        2.06867769552228     
   5.97154510165954        5.97365644350355        2.10072964239727     
   1.98960632761259        1.95664001918183        5.99655996758976     
   5.95514086145492        1.95667416140062        6.02703914648069     
   1.98541302008451        5.95691574810334        6.04038474143430     
   5.95289844697218        5.96022059100907        6.04499668655209     
   2.21015686897078        1.43325810689230        7.88056515293067     
   1.70377603569673       0.104342698838201        2.36979978427290     
   7.95777396493090        2.25218049683165        1.71992141769827     
   5.40626890982054        2.12228375713216        7.92819241557638     
   6.26643198722902        7.93998793990299        1.71607751250048     
   4.03009186099654        1.72326681207132        2.38390416295649     
   1.57022729439936        6.14386568323905        7.87606985258202     
   2.23812477253465        3.84008126233814        1.71046907744791     
  0.123308706702342        5.80181111004003        2.34852022841897     
   6.16679485115176        5.53534344606689       0.178921132759181     
   5.73463371294790        4.09610852842008        2.44282865198938     
   3.88339056039822        6.24796652353672        1.71101827758951     
   1.79106011961518        2.48179106654369        4.08993432291877     
   1.70490804863112       4.919469961568988E-002   5.54577633316533     
   7.83845379782719        2.20225375213422        6.49990529523007     
   6.50603793454768        1.76081772673406        4.13086807868250     
   6.24857758992496        7.90911678279549        6.45390825913832     
   4.07100151294058        1.73849263432118        5.56544027869705     
   2.44195589517425        5.73306000850847        4.15428628160277     
   2.21557294656002        3.85549149814175        6.47561188898043     
  9.659019902772538E-002   5.69269480669898        5.68671316433896     
   5.82811002620357        6.38387347481486        4.02325746107858     
   5.65690399403227        4.03136728020519        5.67677621754545     
   3.87906829073579        6.26864760382741        6.38345018135632     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.664168283707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.296568516919929      -0.219669150611753       5.655921483006663E-002
  0.310905615065987      -0.154643510448800       9.675953436370488E-002
 -0.394583703572734      -3.424573689768252E-002 -0.111421308917386     
 -0.124862092093081      -0.321217296215685      -1.681939021857991E-002
  0.102239052060516      -6.567050500046503E-002 -0.105044874915375     
  0.134016794520516       4.733993815999076E-002  0.270305718820774     
  8.731827312499477E-002  0.322527437858233      -3.545354555287873E-002
  0.184257431268730       9.734580410259716E-002  9.648911151025800E-002
 -0.380668228242066       0.230345757879643       6.061043699855544E-002
  6.260210570579160E-002 -6.782383833466837E-002 -0.137111428933899     
 -0.754746371967894      -0.163103700362833      -6.565253517432508E-002
  0.453859304171591       0.580635559665546      -0.364887470662052     
 -0.160962396708220       8.430480283927086E-002 -4.981856162720438E-002
 -1.338568317144782E-002  6.846694677367877E-002  0.192785062358729     
  0.187057708438729       5.619759429219155E-002 -0.518126408212235     
  0.217045080338954       3.258220376780169E-002  0.252319380438671     
 -7.323601095998608E-002  8.121785494009702E-002  0.539012967337154     
  0.231494170839786      -0.474420905754347       2.768709430199179E-003
 -0.507550002090286      -0.176875566213071       3.957248979850362E-002
  0.242859950527490       0.328165456182601       0.100559478944540     
 -5.171361324065142E-002 -8.288010699412150E-002  0.154420702239334     
  0.251019642327741      -5.637963918685050E-002  0.132345850469927     
 -0.106284988524971       0.447445842592035        1.40346851415319     
  0.339888328668201       0.695978377289717      -0.148831163722593     
  0.261709142010403      -0.302162363066201       0.178600371826880     
  9.973775111590261E-002  1.638917474708200E-002 -0.111311288212973     
 -8.792815224813165E-002 -0.823670143575405       0.102730979080612     
  0.361380340577372       0.104074674088641       0.198279929765213     
 -0.270869666734239      -0.158031581520439      -0.184105128610482     
  3.732009856851831E-002  0.315406875193103       8.385383041718264E-002
 -8.754539669568823E-002  7.146298797619376E-002 -0.109747038384274     
 -0.299825365017408       9.383262722693227E-002 -0.180198260399060     
 -4.712838019137189E-002 -0.393308350748301      -0.336598244170445     
  7.142811058196377E-002 -0.397205273613963      -0.147389740172553     
 -1.175061719088354E-002  4.816026718671820E-002 -0.878848966116388     
  0.211933518450939      -0.230485457650162      -0.248094863332632     
 -0.433261826313640      -0.109241414924434      -0.229521955631254     
 -0.387784510029528       0.347190476204870      -0.190417907061964     
  0.227327266269711       0.208379104931570       0.182949756215410     
  0.428979096787315      -5.638932720504582E-002  2.569671507693767E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.85788213722026       -14.3270085432028       -10.7663779867572     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.331333284876160       -2.44936970108118        2.16351334356927     
**************************************************
     Configuration num.     31
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.218286146842378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95763310573561      -2.188848915451728E-002  4.758327625910253E-002
  5.176095195275453E-002   8.02465650408873       4.618315899857630E-002
 -3.730941359226900E-002 -4.265174267228047E-002   7.93752205820890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.125224932991189       0.191770146889585       1.239415234484430E-002
   4.10896621176597       2.521065800377011E-002   7.94737790734966     
  0.237451293964041        4.13219330465262       7.572031361499201E-002
   7.90329411970148        7.83715886854849        4.07958855053029     
   4.09363459051859        4.16146216595852       7.795455450364305E-002
   3.82532233680183        7.86863821099627        4.04508924318854     
   7.79601213404061        3.87473480352340        4.08590463966561     
   3.86311876025517        3.78054902169849        4.04175697014910     
   2.03104279461367        1.96538374174498        2.01520714852421     
   5.98068070260582        1.97956831183510        2.04990253140514     
   2.04108057813954        6.01163925753979        2.06377100993691     
   5.96438175775810        5.96895982526042        2.09399541101062     
   1.98935514983786        1.95641464356675        5.99225376305981     
   5.95712886862162        1.95263938910226        6.03046640628355     
   1.99145686479664        5.95808470688927        6.02900950389163     
   5.95570447495022        5.96219860363657        6.04389047856333     
   2.19932058254437        1.43557613462611        7.89337235940087     
   1.69956163920191       0.121796471366297        2.38643451591033     
   7.95426778443107        2.24621103292556        1.71630471315628     
   5.40028163289080        2.11474783224101        7.95070843128773     
   6.24429970727182        7.93765686420332        1.70720687144901     
   4.03046426597238        1.71722842167120        2.40424879911875     
   1.57554669027364        6.14335004536031        7.87071647423672     
   2.22888907674356        3.82171912441010        1.70604149371678     
  0.129406221012834        5.81314760069900        2.34577829401258     
   6.14493461434159        5.54477074371858       0.176512876355102     
   5.74457371718383        4.10758189965762        2.46080275526477     
   3.88869728194958        6.24767073569397        1.70380768481315     
   1.79137501901389        2.47644752639371        4.07133647906480     
   1.71616859809766       3.586182524142237E-002   5.54048337631368     
   7.82557998392284        2.19146870023282        6.47335720743137     
   6.50333179556777        1.77608614427331        4.10801898145136     
   6.23636792297828        7.91040029545431        6.43154182114891     
   4.05852196191933        1.74969951447924        5.56238313504554     
   2.44381128854105        5.75735399629634        4.14181280294589     
   2.21077635103072        3.85787266208646        6.47007985944045     
  9.587839795143013E-002   5.69580170087670        5.67850136560331     
   5.83649233721924        6.37701038355457        4.02196970846161     
   5.66498034309480        4.03668265257948        5.68227105354624     
   3.89396512616087        6.27949213146930        6.39166892866562     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.636120820112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.399676128029504      -0.251994443389461      -2.607173229776323E-003
  0.331475547453793      -0.187574789647161       9.388745790833583E-002
 -0.430935923479970      -1.009852286731529E-002 -0.166349570286163     
 -0.234791964523753      -0.302431591688887       3.780274286726132E-002
  0.121610330377187      -2.224254081131528E-002 -0.169223226720833     
  0.232638854302991       3.834790772326153E-002  0.324996746847989     
  1.256411557066337E-002  0.340582996526892      -5.847152225120664E-002
  0.266944858233395       0.104073714462910       0.173081339242221     
 -0.436152546871088       0.141969818820280       0.151997518823882     
  8.597191883184802E-002 -8.742953151843925E-002 -3.530025700474581E-002
 -0.762004528201610      -0.114804635381247      -5.162376308907060E-002
  0.524168864531944       0.766792139714345      -0.203360966309224     
 -0.175686436526065      -5.184953161481461E-003 -7.872393512683093E-002
 -0.245014339105111       0.110767196545972      -1.527736042779297E-002
  0.178965326393770       0.115610195835225      -0.394613660228289     
  0.188417367189637       3.322895274314507E-002  0.178309632450390     
 -8.722613714532945E-002  7.995031719404035E-002  0.531621524187916     
  0.275163893203807      -0.597940718041916      -0.126298735074607     
 -0.696845463360868      -0.172199766994384      -4.278905642753266E-002
  0.274578962350986       0.386409479176326       0.208779043004882     
  5.744029883654694E-002 -0.164799721947583       0.131648654650404     
  0.403329046456286       5.259481164923401E-002  2.820610809211592E-002
 -0.136912704743583       0.424952544217334        1.41789854533762     
  0.407411227792235       0.902719906944601      -0.201222537054834     
  0.229300680103675      -0.310218817501626       0.101079460599340     
  0.267448126812011      -0.105712984787805      -0.139573756103135     
 -0.143230903605193      -0.901940685093974      -7.436712379320416E-003
  0.227322428647546       5.901429920607612E-002  0.225974252244373     
 -0.262725199672378      -0.123982818288190      -0.171851579270810     
  3.339826692449734E-003  0.482315191547398       0.170704750371186     
  0.111293853546926       0.114241814676859       6.668462305804679E-002
 -0.301721763387090       2.492840033279115E-003 -0.301455720025071     
  7.375724981289855E-002 -0.528289747276491      -0.193969747128353     
  0.250102172640386      -0.379804369199445      -6.561637507647108E-002
  3.911157945494213E-002 -0.106681933484952      -0.866587106883100     
  0.182284392490766      -0.236621819966539      -0.271010553534139     
 -0.331365592115236      -9.014378134434760E-002 -0.156578133404459     
 -0.411741506454586       0.406118962709487      -0.205350674028591     
  0.131918757221292       0.323982364661531       0.162988894598424     
  0.193635825268705      -0.186168176352270      -9.819678345883302E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.21164574722124       -11.1853339255876       -13.1948010236881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.514936549040297       -2.65426554180205       0.655173296718931     
**************************************************
     Configuration num.     32
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.218286146842378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95800307707896      -2.456221279249262E-002  4.950815910780128E-002
  5.178711648508327E-002   8.02754342252996       4.458299366054388E-002
 -3.730422964413729E-002 -4.264581643543666E-002   7.93641918098193     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123573062989143       0.189539751710315       1.677690503897427E-002
   4.10855004047600       2.227803324095078E-002   7.94722756888528     
  0.235634790963589        4.13187636255616       7.601777331451248E-002
   7.90606552462557        7.84039042127566        4.07532491388321     
   4.09092892359488        4.15877090613034       7.796313587640956E-002
   3.82663256819664        7.87503509115248        4.04175180745342     
   7.79586219455311        3.87304826297594        4.08765913715122     
   3.86439773836160        3.78080398813741        4.03867003946760     
   2.03075131529765        1.96651203225783        2.01236173784345     
   5.97741860471719        1.97767564880737        2.04692102643431     
   2.04021370821070        6.01389062705054        2.05827177293998     
   5.95917680927637        5.96763203539184        2.08688775877068     
   1.98856723414574        1.95620159044102        5.98826499047891     
   5.95825494923065        1.94983693137842        6.03420339123550     
   1.99746750820892        5.95924224102220        6.01559644116926     
   5.95971805106743        5.96498608750883        6.04487627950939     
   2.18685787749052        1.43844749082454        7.90679420603930     
   1.69836904627432       0.132072524729089        2.40082398171233     
   7.94398498827406        2.23870016701398        1.71030695840310     
   5.39979084789720        2.11198248031803        7.97467154996318     
   6.22249602298859        7.93014644816413        1.70171753176755     
   4.03330184070996        1.71096117709095        2.42564241737724     
   1.57894060157168        6.14938952652912        7.88430649997441     
   2.22552848826645        3.81810171712681        1.70126985152426     
  0.139442235164916        5.81989804297448        2.34363964524494     
   6.12624883833902        5.55363670947146       0.170901092662462     
   5.75207316133005        4.10639274928537        2.47721751315237     
   3.89829465936018        6.24614607099580        1.70041254505814     
   1.78778129724035        2.46938848638706        4.05620736867461     
   1.72644288240574       2.773146785785949E-002   5.53741182398749     
   7.81568675017218        2.18208435744083        6.44853029868226     
   6.49522074549930        1.79269263494753        4.08478257339272     
   6.22734058133603        7.90604411616674        6.40699802242075     
   4.04936677174687        1.75545810903685        5.56010273688133     
   2.44484606524800        5.77911199610689        4.12419190561433     
   2.20692701187228        3.85893752365533        6.46154101895007     
  9.069595430619938E-002   5.69968446547395        5.66942690563807     
   5.84036379481538        6.37601089335274        4.02213664887924     
   5.67535243156990        4.04430378980647        5.68988741177934     
   3.91123110335844        6.28642121720947        6.39566262786690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.668721419075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.438059308217011      -0.273169044525501      -1.556787933637091E-002
  0.292422991299851      -0.230777454690355       0.128757266368789     
 -0.430515092815413       2.038548425825841E-002 -0.175570680462368     
 -0.311170197705147      -0.280516278417931       6.893576615904407E-002
  0.123504665904974       5.007433641170107E-002 -0.184046379653445     
  0.307650854985634       1.021468686378953E-002  0.314347215454416     
 -4.130312567062025E-002  0.351592521699212      -0.114470122661336     
  0.318344039963122       9.943109373518481E-002  0.178512580819676     
 -0.450788759301255       9.920680952713233E-002  0.231259183710109     
  7.051736038952400E-002 -8.994604774908167E-002  8.287549633160318E-002
 -0.586142096700223      -6.450949872253488E-002 -5.601049347875814E-002
  0.543539629477523       0.775586429587304      -1.048828409490381E-002
 -0.188805215235117      -8.124558814851141E-002 -8.521169837368661E-002
 -0.434771461014025       0.136509483916913      -0.198889737216142     
  0.116814669571125       0.183470295157873      -0.114643568115785     
  0.151393404882298       2.989626566268840E-003  7.095891614339910E-002
 -6.278634908881638E-002  7.400525057195366E-002  0.420502604900931     
  0.280369064609637      -0.647788883340369      -0.235440579159116     
 -0.717720411094881      -0.151034588144948      -0.116359287132256     
  0.293371153727847       0.381147113347120       0.163411423916501     
  0.185881754013486      -0.182459378222486       9.005236518964560E-002
  0.444240189601799       0.153808500770952      -8.955672956125733E-002
 -0.125216864557476       0.357165870244521        1.12873647457738     
  0.419626109097124       0.928426746274019      -0.222821718595450     
  9.472124926977264E-002 -0.316937736600673       6.383832993709811E-002
  0.434124622029321      -0.212486134515612      -0.179009511178706     
 -0.168934156816046      -0.770013534021153      -0.131229870421158     
 -2.130135227056233E-003  2.871575066365337E-002  0.225279834268767     
 -0.239669150593682      -6.997465041683888E-002 -0.100552227767997     
 -4.644826921452658E-002  0.597094089397340       0.246083486856152     
  0.290425717143748       0.136932823330826       0.206821762295735     
 -0.279612055444511      -0.120725819902245      -0.285098735305426     
  0.167623969704479      -0.459133044295404      -4.356154871456926E-002
  0.370106638178434      -0.326547780724273       5.380173348285275E-002
  6.799798632290156E-002 -0.251985105441059      -0.769261958102464     
  0.156475805520422      -0.224599106376860      -0.261348444923904     
 -0.142844341189303      -5.136329003172827E-002 -5.600227512314693E-002
 -0.397588902353911       0.416195356532191      -0.182752832875462     
  4.236676989217009E-002  0.290554720779878       0.146678641593400     
 -9.503001270458360E-002 -0.294770461984660      -0.196418436396334     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.209323191695764       -10.6350559388774       -16.9234459091973     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.626652204963309       -2.07065918219838      -0.416590512784286     
**************************************************
     Configuration num.     33
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.218286146842378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95856685916666      -2.634837071042712E-002  5.168861538977716E-002
  5.181570229454092E-002   8.03077745747009       4.294575420916997E-002
 -3.729911295194356E-002 -4.263996708488913E-002   7.93533061235437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121051153118332       0.187073455810169       2.157619073044461E-002
   4.10857377244241       1.952849071880457E-002   7.94766345336440     
  0.233015890283899        4.13163281621872       7.656520293437301E-002
   7.90855912423284        7.84445993641739        4.07148639839645     
   4.08833296673359        4.15661553209645       7.808972973124803E-002
   3.82865195877126        7.88290087319996        4.03930052723063     
   7.79616586232711        3.87313574076038        4.08929509549195     
   3.86608181550418        3.78184789963769        4.03602973130276     
   2.02891575739413        1.96836465352157        2.01044381829902     
   5.97499581439579        1.97676093599186        2.04429314705001     
   2.03689283925383        6.01658579975214        2.05249588865869     
   5.95632187452679        5.97062704985603        2.07987721799190     
   1.98753796687531        1.95637209141720        5.98419248396361     
   5.95736605745511        1.94888002934557        6.03751636770246     
   2.00313000755626        5.96147875611052        6.00227454795015     
   5.96426796930935        5.96893003343043        6.04623731297302     
   2.17338752868721        1.44335774273667        7.92052317670448     
   1.70391834985615       0.133623282562397        2.41142587554219     
   7.92661320254524        2.22943699556652        1.70084013700959     
   5.44253240073734        2.15731999875192       6.410274184638579E-002
   6.20227775134648        7.91953424081820        1.69739359360813     
   4.03848370515724        1.70552497253535        2.44570994253090     
   1.58015019075983        6.16184188155481        7.91012670398528     
   2.22829915217837        3.82919444457522        1.69353758852049     
  0.150710265541308        5.82284501283177        2.34164242095069     
   6.11191218610550        5.56180847675470       0.160260168441100     
   5.75901450513520        4.09405693397272        2.49145547436991     
   3.90711816240823        6.24415109652433        1.70055058268863     
   1.78157467934459        2.46081481312236        4.04521387455955     
   1.73536282861671       2.530201602395861E-002   5.53693496340942     
   7.81130464880419        2.17380204853621        6.42614895149813     
   6.48139885186606        1.80962074293199        4.05923816435283     
   6.22252359769987        7.89871496517320        6.38223651257917     
   4.04391297386560        1.75736546075733        5.56005002032700     
   2.44708587793884        5.79596022032319        4.10270650179039     
   2.20417300685520        3.85952565349091        6.44923264262813     
  8.412807388403389E-002   5.70411577335739        5.66066853659752     
   5.84002895336646        6.38194930021688        4.02147367047300     
   5.68679033111896        4.05446405346360        5.69813777070252     
   3.92775651325473        6.28935947289728        6.39302414968787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.736042907236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.445936557648298      -0.273618797733222      -3.284130558743095E-002
  0.227821532823115      -0.262410643691983       0.170402675262552     
 -0.415307902416928       3.795932574758917E-002 -0.175231301411781     
 -0.368672711291097      -0.235323552377005       9.223764162927484E-002
  0.131619097196906       0.119291735298654      -0.178716017599305     
  0.369225299831127      -2.863056164202840E-002  0.268182331208143     
 -9.809047235435010E-002  0.334777312850021      -0.169781168153346     
  0.366154888101831       9.098229887541318E-002  0.150154923587591     
 -0.420088283728189       0.117147728982812       0.281634248782969     
  1.754642476870982E-002 -8.749615744564745E-002  0.209381014659974     
 -0.329543482272788      -2.581131990169480E-002 -5.967373882635758E-002
  0.521969389369095       0.598099161233561       0.161161924978742     
 -0.203244813181409      -0.135851452217786      -6.957546506783539E-002
 -0.508124216912424       0.145995539298167      -0.341875028910389     
  4.181460085485671E-002  0.239331744058849       0.151207990542771     
  0.117974742312822      -4.057497969251452E-002 -5.390276731364007E-002
 -1.256903909005145E-003  6.332821231185619E-002  0.256229552639052     
  0.233640061903048      -0.581637174221109      -0.306660462170854     
 -0.590917565575790      -0.117230631494546      -0.166417770113752     
  0.270232985892289       0.317141893069317       4.555928326096691E-002
  0.297337768309970      -0.140983796731763       4.047045041660993E-002
  0.411170596056864       0.237220929572006      -0.196940082444562     
 -8.819526137324098E-002  0.266642684580543       0.693194121560460     
  0.357927821500889       0.725882277305016      -0.189985643327593     
 -9.582918804341536E-002 -0.315902544465890       6.734026209197162E-002
  0.562295702773281      -0.282751953548155      -0.183539366507135     
 -0.173273743073522      -0.433804676804326      -0.256736183933064     
 -0.206930825967673       1.803654423471245E-002  0.177729678028002     
 -0.210408418707944      -1.055678248713759E-002 -4.204369964078113E-002
 -9.274812468957137E-002  0.612256753294023       0.300579502541849     
  0.377525097277118       0.149857255122127       0.288511515408711     
 -0.210662370265842      -0.259591358722837      -0.183668581164602     
  0.224696721288154      -0.290573592299716       0.100644897297311     
  0.423234363517774      -0.255343303882264       0.181570207516716     
  6.022881290908304E-002 -0.350055928578923      -0.607458312272468     
  0.131755756382280      -0.168909101187851      -0.224620003338211     
  6.268153759406768E-002  8.906773820655741E-004  3.955831939855511E-002
 -0.342456540823403       0.378481542489607      -0.119400367489380     
 -3.228986648574302E-002  0.193329463200676       0.115698894978894     
 -0.363626180374844      -0.349676342726530      -0.237578707813424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.18748698450779       -12.1950295546517       -20.4055807202310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.933737445340377      -0.900579621474146       -1.27442478587613     
**************************************************
     Configuration num.     34
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.218286146842378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95807046808098      -2.833294058854112E-002  5.420736939447790E-002
  5.184758970860547E-002   8.03430264864961       4.100506716616403E-002
 -3.729438059305596E-002 -4.263455710027650E-002   7.93432381006436     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.117989882048797       0.184836659123570       2.668904179679404E-002
   4.10856565233516       1.649263489111701E-002   7.94825358308011     
  0.229633344056884        4.13123401957364       7.750762869282624E-002
   7.90986102295236        7.84818271431375        4.06756662237268     
   4.08521175454116        4.15483689120659       7.723292618586143E-002
   3.83123193324847        7.89135981196544        4.03783856733159     
   7.79599943072391        3.87368988601064        4.09116598081330     
   3.86793015584098        3.78306645225321        4.03337127922675     
   2.02609279639089        1.96995414456342        2.01018692347005     
   5.97151441369386        1.97580945397814        2.04258550344911     
   2.03138389450315        6.01913146576333        2.04630615762546     
   5.95456119940757        5.97630530791687        2.07340671786941     
   1.98544712191694        1.95663160990142        5.98039885215516     
   5.95339561231020        1.94737615727236        6.04039217693084     
   2.00905621300737        5.96530358614916        5.98962638739788     
   5.96809568647565        5.97250783959158        6.04757604048424     
   2.16061048814590        1.44906461063501        7.93348374955455     
   1.71469696777543       0.128813767330622        2.41673857257741     
   7.90197553949603        2.21777338644782        1.69013377561894     
   5.45184994344427        2.16432476395048       8.912821035593305E-002
   6.18429608815328        7.90732852457907        1.69468562568900     
   4.04613006189111        1.70402290694527        2.46241113291376     
   1.58141195917203        6.18045520428737        7.94190448242075     
   2.23656415936294        3.85061808825937        1.68287711272632     
  0.160078198975030        5.82140859430840        2.34018903131914     
   6.10292625766921        5.56814425764827       0.146630219713580     
   5.76658873835586        4.07610243903892        2.50058319010199     
   3.91216423980424        6.24170220441264        1.70558859355266     
   1.77217591017523        2.45202094704331        4.03675519554542     
   1.74418888879146       3.106632370975800E-002   5.54016798833091     
   7.81234750033422        2.16489150248960        6.40821437332911     
   6.46199056778021        1.82382986917681        4.03166731949161     
   6.22130525733783        7.88795710379560        6.35877339110190     
   4.04353703397555        1.75651603201645        5.56324045834715     
   2.44990126374736        5.80601271892643        4.07667683803886     
   2.20363778386637        3.85814891181782        6.43224631112545     
  7.808254354257156E-002   5.70970315726735        5.65375791130114     
   5.83446014398821        6.39505091350387        4.01966479403290     
   5.69841356868526        4.06592710222425        5.70774423402057     
   3.94143959086383        6.28495618258439        6.38429117922212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.800441070554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.431302515786066      -0.261771596590942      -5.828917954809486E-002
  0.147356411133926      -0.299855694434280       0.216754567519605     
 -0.392661947258025       4.806087262857133E-002 -0.174452284491419     
 -0.406460199239484      -0.180311226436288       0.113185061641225     
  0.153350812960472       0.179241051436325      -0.160823259433713     
  0.411957233912949      -7.967398465415360E-002  0.186527033374644     
 -0.161073325081591       0.306515756933323      -0.216889002023801     
  0.413684164034919       9.496291654659576E-002  0.103931632150342     
 -0.357671460389215       0.192793458938653       0.289201621409107     
 -4.983512708181759E-002 -7.392111535331532E-002  0.317977761024730     
 -4.213096136830522E-002  1.819929866896256E-003 -3.202628565028754E-002
  0.466203473247321       0.328972132373838       0.294120003358135     
 -0.204628268667322      -0.157135320051502      -3.751569259651079E-002
 -0.438604872657641       0.162881398958184      -0.436808203793626     
 -3.997681309826829E-002  0.255845631930146       0.331862033081182     
  9.656616611674734E-002 -9.412189068797965E-002 -0.178750539181558     
  8.434084137269857E-002  5.651455653278246E-002  0.103399865457507     
  0.148022549611525      -0.444121474855310      -0.333509805809486     
 -0.350445391410147      -7.229955379408970E-002 -0.199637152111359     
  0.206937911309137       0.206982164551507      -0.108668662555487     
  0.383968923308106      -3.915587752132588E-002 -1.988113175587962E-002
  0.321486105931166       0.281431223618385      -0.278853264845375     
 -5.807172692861239E-002  0.163154270377734       0.255697758629075     
  0.230597042857187       0.362499844339068      -0.116368657035651     
 -0.297209032237102      -0.301809015921872       9.781246082149889E-002
  0.645813772805526      -0.313456596381418      -0.152384121426740     
 -0.184695762758746      -2.180308613326385E-002 -0.345991402116339     
 -0.331702002752394       3.543456645756491E-002  7.229480001995814E-002
 -0.159286199315499       3.628027880684770E-002 -2.109481892840005E-002
 -0.137052240735162       0.520715515807606       0.310675618397704     
  0.349828375115765       0.158603681548497       0.321011382706997     
 -9.955004574661709E-002 -0.399377710289979      -1.411077353868590E-002
  0.247625729932437      -6.010803955879796E-002  0.243849447405536     
  0.390509992493123      -0.187290022802768       0.289420404101912     
  2.670907041449534E-002 -0.390092395684084      -0.405050798475723     
  0.103069621268182      -8.483399865973894E-002 -0.158360219904161     
  0.243571252013418       5.440701785618752E-002  0.109263623159808     
 -0.257774820992425       0.295851525084551      -2.981159240751373E-002
 -9.540686365635649E-002  5.414763759960180E-002  4.946008828886005E-002
 -0.571790498428068      -0.331887438952779      -0.221388918879734     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.70559804602130       -14.5955262090266       -23.1487041956090     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.34157321941771       0.391139449582035       -2.12393816521801     
**************************************************
     Configuration num.     35
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.218286146842378E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95692456617667      -3.111781018932344E-002  5.728867941250175E-002
  5.187606331223719E-002   8.03774658367126       3.968327556090433E-002
 -3.728677220370431E-002 -4.262585926685009E-002   7.93270513658656     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.113764548248055       0.182061718449111       3.186598465223313E-002
   4.10763807519962       1.271438940593832E-002   7.94927611698977     
  0.225853356765484        4.13074091573833       7.882064131107828E-002
   7.91034796914798        7.85038523758798        4.06459023553379     
   4.08190815487929        4.15298687604268       7.665247730734687E-002
   3.83500089062988        7.89914111477639        4.03730219647000     
   7.79557325233369        3.87365831567841        4.09304155978151     
   3.87047531659690        3.78379899928195        4.03114860136878     
   2.02136682997644        1.97254756006755        2.01153780200239     
   5.96748459824037        1.97405557976303        2.04312178832398     
   2.02509377325475        6.02184266329439        2.04034795261239     
   5.95440573032182        5.98317565303815        2.06781681235499     
   1.98183366607585        1.95681815555306        5.97666498716194     
   5.94598585357873        1.94588253998477        6.04124419602936     
   2.01492864605663        5.96947345780945        5.97909545932949     
   5.97136814279520        5.97519231063563        6.04900169259716     
   2.14985336954443        1.45544348271090        7.94463647272390     
   1.72892449340696       0.119444389746299        2.41771926258389     
   7.87492214310633        2.20370365902002        1.67755642398013     
   5.46469680104974        2.17480363492981       0.114457154345186     
   6.17036490274272        7.89332272138750        1.69221184770641     
   4.05607718963962        1.70758231344947        2.47484591132043     
   1.58140946673892        6.20245605964103        7.97393339989714     
   2.24808230055715        3.87500809195202        1.67066374530500     
  0.163838278964638        5.81702722460701        2.33965577285709     
   6.10143996671289        5.57155909554354       0.133933785337787     
   5.77266173016263        4.05592790967258        2.50271591239213     
   3.91289343795267        6.23663740544244        1.71620139619453     
   1.76007843155675        2.44399937820847        4.02997199745213     
   1.75073177726641       4.270708591609941E-002   5.54778448880020     
   7.81934284067153        2.15596500306410        6.39468373838079     
   6.43989132694082        1.83180348548797        4.00278459118194     
   6.22410299257446        7.87423183256096        6.33939598018630     
   4.04712587190631        1.75406773250848        5.57047931110281     
   2.45229300654008        5.80814456364056        4.04754132244546     
   2.20459849292173        3.85558047603473        6.41193687374627     
  7.343214723971316E-002   5.71808073027709        5.64929270006759     
   5.82647226248017        6.41242978753999        4.01793232672816     
   5.70745457180081        4.07779963075753        5.71901863583868     
   3.95157852646550        6.27490414498341        6.36961104030649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.825465644353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.397140204229999      -0.228574774625982      -9.910375691815239E-002
  6.745497879994042E-002 -0.324625453924652       0.256109509896915     
 -0.379349789117444       4.108592708295222E-002 -0.176117879813179     
 -0.417978365515315      -0.134102222071166       0.135171592208761     
  0.197879873646264       0.213531695829152      -0.136989862403001     
  0.419406865182294      -0.136759532854016       8.804949785169575E-002
 -0.220278464334381       0.287572817598433      -0.245254205433370     
  0.442761993391673       0.122356421068268       4.040923494795532E-002
 -0.270371966674244       0.238460470761113       0.261603554391810     
 -0.121216995553386      -5.292356835645317E-002  0.366381534615700     
  0.190907858208454       1.261298620555476E-002  4.422840795400092E-002
  0.392177834971451       7.857170739467002E-003  0.386803992029211     
 -0.195788672680063      -0.143718141876312       1.162578029147876E-002
 -0.212867486405317       0.175008707020503      -0.444983114973739     
 -0.118330017145987       0.245084138523410       0.390979614970868     
  8.692663144960264E-002 -0.147736578674318      -0.282292417840559     
  0.181352043817267       5.043906933339429E-002 -2.331790438621985E-002
  4.816095076357640E-002 -0.270095886164947      -0.321222094709355     
 -4.118690962523310E-002 -2.251334997937053E-002 -0.201590885244751     
  0.104309230309721       6.849504653154785E-002 -0.320309486467410     
  0.426547188401798       0.115695110290986      -7.739674078344079E-002
  0.161230570041585       0.266630949032543      -0.313659630422560     
 -2.374028989331341E-002  6.181938998444725E-002 -0.117854994606805     
  6.662956142026794E-002 -7.922535181670994E-003 -3.013342739738487E-002
 -0.444379719240143      -0.282791747940333       0.137804268497796     
  0.668353704254495      -0.309238242886028      -0.124044893196555     
 -0.192017934721819       0.388277383711988      -0.371325361385848     
 -0.343961086240091       8.768376188674802E-002 -8.581949017236033E-002
 -9.247090019055028E-002  6.386826604381611E-002 -2.759697120486929E-002
 -0.158133893049866       0.341838904396380       0.270876598727154     
  0.193615718207356       0.167234003255110       0.301825070334356     
  3.639790245244228E-002 -0.504297445755251       0.229192416026990     
  0.232388400636380       0.216966154356723       0.370685398869149     
  0.278818550863116      -0.137405543784717       0.356231034374408     
 -1.890852740289516E-002 -0.374373329606845      -0.170639288243852     
  7.980749994693487E-002  1.751044193310531E-002 -7.770503041702921E-002
  0.370753773283910       8.016080041145411E-002  0.139242205709800     
 -0.167214678924348       0.186579033852363       6.672072581353905E-002
 -0.131978005017886      -0.125291607722386      -5.059955860524604E-002
 -0.698579644705667      -0.252092430053118      -0.146977934557683     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.69477223217096       -16.9462178156689       -24.7203296737648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.65361155634965        1.52006719363254       -2.86902666453015     
**************************************************
     Configuration num.     36
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315730618320657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95526449493192      -3.404787660509291E-002  6.006351845993713E-002
  5.189770576880847E-002   8.04063609249045       3.905594802983270E-002
 -3.727512933078000E-002 -4.261254925277655E-002   7.93022813274942     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.108866565700269       0.178276007726584       3.683963665828962E-002
   4.10602791982069       9.116330282369496E-003   7.94983547193025     
  0.221415464738759        4.12966723742688       8.021839076463558E-002
   7.90989803172632        7.85210104445580        4.06177012787031     
   4.07797299965760        4.15155979212308       7.621735302737184E-002
   3.83928472480490        7.90554555066945        4.03667155742726     
   7.79482857675863        3.87350830041261        4.09391058597549     
   3.87365081060896        3.78482437963665        4.02880472504206     
   2.01642866252710        1.97596214279978        2.01386502926361     
   5.96264555808716        1.97217542553805        2.04600290623242     
   2.01873441577530        6.02495269297421        2.03509888186100     
   5.95513774327581        5.98970343315884        2.06380642186520     
   1.97707241232326        1.95660460863861        5.97296761397447     
   5.93618103234248        1.94510120333834        6.03845719594662     
   2.02053236800763        5.97350625628610        5.97038771915203     
   5.97505885542473        5.97690183025411        6.04910360612944     
   2.14287610724776        1.46001394058529        7.95395480594315     
   1.74361101784996       0.106549341706741        2.41166536635517     
   7.84925193355977        2.18821683729467        1.66250420563068     
   5.47957601055302        2.18483164556970       0.140289821123093     
   6.16112669652761        7.87961702548985        1.68803422522814     
   4.06895728854863        1.71667933392876        2.48075170490242     
   1.61799102917144        6.26863012099613       7.147937528839701E-002
   2.26059218346938        3.89908582961522        1.65724775405870     
  0.161644109880103        5.80961217436175        2.34137192153207     
   6.10708390926454        5.57212849230855       0.122963908768743     
   5.77651375006497        4.04042495085854        2.49727219190427     
   3.90949174151657        6.23031224007088        1.72871055154378     
   1.74593267102632        2.43785682753860        4.02302561972237     
   1.75491288780073       6.037918785283132E-002   5.55819216648882     
   7.82854447915382        2.14582031254455        6.38464385106981     
   6.41747101092496        1.83321410202109        3.97198121049393     
   6.23020195359933        7.86190892026304        6.32616985259244     
   4.05365896180276        1.74984741035992        5.58052359124604     
   2.45382427631908        5.80253926587078        4.01744278752673     
   2.20851639634902        3.85289556537322        6.38743177563918     
  7.138843643761461E-002   5.72791312020367        5.64643713109730     
   5.81854426504642        6.43290135245037        4.01369572496685     
   5.71367180558448        4.08750466830449        5.72985018359600     
   3.95738518849793        6.25778951808278        6.35128954829524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.793909872918     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.362435636997431      -0.167654531104738      -0.140410489365510     
  1.997683416688147E-003 -0.334171580007581       0.291416373578996     
 -0.378815881890433       1.515924909232151E-002 -0.173075241557587     
 -0.407842282076432      -9.728606113050764E-002  0.145541591384496     
  0.274415510621524       0.213259285148291      -0.111693484964319     
  0.399798068367334      -0.178204388900031      -2.232626236351288E-002
 -0.264233564895251       0.279035795094516      -0.264995395739846     
  0.445005411412645       0.158082132568253      -2.705319778418059E-002
 -0.191244928250466       0.242524028420087       0.194698714333133     
 -0.153931720924980      -2.602028862359147E-002  0.306911303331167     
  0.331933263619435      -1.035001678890277E-003  0.140666470253448     
  0.315547403886191      -0.283808241103480       0.411382130707682     
 -0.169723801814964      -7.372353092114373E-002  7.308946746556302E-002
  0.113967320154706       0.172088068263318      -0.360939311520494     
 -0.194484023152841       0.211435461852040       0.378816027577654     
  6.973711233498964E-002 -0.182321857892949      -0.340740560608175     
  0.273665444017113       6.675969680322050E-002 -0.137262827569073     
 -4.462779970516275E-002 -9.145689722653137E-002 -0.249882940321832     
  0.290540556296816       3.834732396947886E-002 -0.170133718439450     
 -3.237373664041025E-002 -4.517824161346802E-002 -0.598728624194482     
  0.428000655427505       0.282549794502799      -0.117612305915617     
 -8.962248303381438E-002  0.189375010957732      -0.276140309766164     
  1.281397888494098E-002 -4.521127254662058E-002 -0.428286805822073     
 -0.108617539360789      -0.320877365342572       5.425340512730990E-002
 -0.505174971583977      -0.255600093541382       0.167649980749511     
  0.639926160121716      -0.282841670500501      -0.108152090465559     
 -0.194760771037881       0.708618274419207      -0.325926423372314     
 -0.255491409923774       0.160893163387157      -0.258857214348329     
 -1.168083226421536E-002  6.348377850131474E-002 -4.275623797681734E-002
 -0.155314342683794       6.661402721149194E-002  0.180342789768134     
 -1.302895934808936E-002  0.198343002035993       0.246485660716844     
  0.186858015226349      -0.566705991694477       0.559716505971096     
  0.179712554785892       0.463134185110233       0.447686847305465     
  0.102188801291640      -0.106753918005171       0.369108496305955     
 -6.578736492893179E-002 -0.305922376415685       8.231669897844465E-002
  4.889896470773310E-002  0.109476005837671       1.546154058041854E-002
  0.436027347031839       8.316682896539310E-002  0.134315007845422     
 -9.001096643097176E-002  7.225070792028827E-002  0.195627171738467     
 -0.136712095655820      -0.312430145700126      -0.173536788451921     
 -0.733195197144771      -0.119129176513554      -4.753426309789836E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.786462257329519       -18.5045847382099       -24.6144163707629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.86368057315406        2.35171713914475       -3.33153200076874     
**************************************************
     Configuration num.     37
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315730618320657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95324054084788      -3.714058261309760E-002  6.212421650431212E-002
  5.191899274437076E-002   8.04335670211834       3.827033491240871E-002
 -3.725970980136899E-002 -4.259492180335672E-002   7.92694765087917     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.103472364511059       0.174048909136409       4.135355876779277E-002
   4.10449934107079       5.090207969788802E-003   7.94954088709764     
  0.216261282409066        4.12806113130048       8.195922543056795E-002
   7.90904584252299        7.85406058582623        4.05779767815667     
   4.07472182621183        4.15052545032295       7.443401464508617E-002
   3.84360044011370        7.91097979841137        4.03571261991553     
   7.79376327467195        3.87362563124212        4.09346722023053     
   3.87711516624557        3.78676549083969        4.02589846986395     
   2.01096698394584        1.98041704956843        2.01607310197989     
   5.95630684542864        1.97024391467550        2.04965212309480     
   2.01285766555529        6.02863611650085        2.03025834810668     
   5.95687598772112        5.99456849416201        2.06098840946550     
   1.97199550236221        1.95669138824603        5.96972443248504     
   5.92728120889263        1.94494858971006        6.03293320512861     
   2.02479528445269        5.97793353576609        5.96264823520896     
   5.97853053129150        5.97671382707832        6.04591257821549     
   2.17732200769953        1.50740030592284       3.499644275697874E-002
   1.75763342212706       9.086459341751187E-002   2.40185297404786     
   7.82483298960536        2.17187520667193        1.64521092509442     
   5.49419428063113        2.19279013214492       0.164107963104623     
   6.15678793514305        7.86984936667016        1.68120369270673     
   4.08209425055743        1.72953790620944        2.48091636675484     
   1.61650471328054        6.29026429129799       9.541139535071001E-002
   2.27014110778477        3.91764843930507        1.64471022336818     
  0.152099751510784        5.79777963059912        2.34520452414343     
   6.11915442009751        5.56942142770173       0.115061431980027     
   5.77793702760191        4.03338627602156        2.48603123405167     
   3.90423305526934        6.22512257653179        1.73880965553354     
   1.73013926847371        2.43446099009554        4.01174658117193     
   1.75558617012636       8.048647999793640E-002   5.56997799093242     
   7.83574370050351        2.13646914282826        6.37789585307906     
   6.39658369289042        1.82837511191781        3.94154245391588     
   6.23809324953379        7.85435112215507        6.31957518782248     
   4.06216165180519        1.74366142677000        5.59454731354078     
   2.45502233218510        5.79147158099003        3.98581346060787     
   2.21376156911698        3.85111376035531        6.36118359468375     
  7.391373077690208E-002   5.73972003256550        5.64460211749961     
   5.81081759317919        6.45417372005349        4.00601456961940     
   5.71952584273988        4.09246972042921        5.73784101221786     
   3.95556415624149        6.23863206051865        6.33095132413028     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.714297839091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.328923537381401      -8.618116230176641E-002 -0.178381357877439     
 -5.127926297189849E-002 -0.304469488404225       0.327506243016255     
 -0.386672288228777      -2.653074995649836E-002 -0.160070159997312     
 -0.391425226870035      -6.370752933464784E-002  0.140966978507182     
  0.349496470551482       0.176770649432538      -6.791276153617161E-002
  0.364568238432824      -0.188622416031183      -0.140276797084126     
 -0.284583967481604       0.273089617351025      -0.286782303152660     
  0.417791245684345       0.180212723983621      -9.871350949324816E-002
 -0.127806799277643       0.187909928692345       0.104837923183379     
 -0.130134452211795       7.552135655722626E-003  0.150673322527345     
  0.368683561828080      -4.548880874853375E-002  0.224118887234677     
  0.239473168264763      -0.490709606257030       0.371893760319615     
 -0.134032506050584       4.439943904390109E-002  0.129210371794858     
  0.441395599185670       0.148914274741960      -0.224842967627628     
 -0.270329346805603       0.160714041617653       0.324357939157147     
  5.756130865924526E-002 -0.153970645370884      -0.337395446178726     
  0.342294859466685       8.583711564148887E-002 -0.227874698346918     
 -0.126233956011110       8.230582215658290E-002 -0.147097906482802     
  0.608732469132126       0.103166071516890      -0.115250825927512     
 -0.187411638970079      -0.105482803047968      -0.911186094405590     
  0.396305738064191       0.393628436967776      -0.133212407364685     
 -0.390126385239153       7.714215619675367E-002 -0.177635284878824     
  4.852086294796518E-002 -0.143512979703421      -0.665050953722100     
 -0.247829774833854      -0.505953341872797       0.106656868329998     
 -0.440408356213047      -0.204303106121236       0.173327341142902     
  0.561755885771322      -0.239469741761659      -0.127074772550048     
 -0.198416821616200       0.886894599169124      -0.231106873516667     
 -0.114146744668635       0.226949854545769      -0.413056255356087     
  7.832705333347532E-002  3.383478829596268E-002 -1.860826128851337E-002
 -0.133503606386007      -0.251825997081642       6.120462153680743E-002
 -0.179802506565251       0.241415531709435       0.172348356014987     
  0.335998533757750      -0.586024585373964       0.949196374115628     
  9.829760946100136E-002  0.599509422554195       0.459552071097302     
 -0.116358306756115      -8.812553169870289E-002  0.318678422670208     
 -0.108551214281751      -0.212479210595243       0.362322928335234     
  2.321798900231548E-002  0.184905438789116       9.603513101801996E-002
  0.444225824868389       6.722893883025642E-002  9.580056325579613E-002
 -3.398055369098731E-002 -3.126110121075966E-002  0.346984821978792     
 -0.132724394977470      -0.454030733038294      -0.293068889798481     
 -0.662182009192916       1.401370266968334E-002  4.454610391989065E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.832705642250895       -19.5648191687857       -23.1107688451120     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.06691430706632        2.87010224216638       -3.37675707949074     
**************************************************
     Configuration num.     38
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315730618320657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95147670180361      -4.055373218916837E-002  6.370780641268112E-002
  5.193821509893808E-002   8.04541925817112       3.701368696180781E-002
 -3.723838507784130E-002 -4.257054359600217E-002   7.92241084777492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.813954950730448E-002  0.169834958573071       4.533364114196639E-002
   4.10308696080786       7.656101836218331E-004   7.94842754983167     
  0.210756174206715        4.12600986756475       8.323543847331163E-002
   7.90806403639925        7.85454428734865        4.05279977195528     
   4.07198408781601        4.14934001998001       7.133381871687049E-002
   3.84867594877621        7.91545205465662        4.03310956032172     
   7.79236136378782        3.87361292462371        4.09130372538956     
   3.88095259572223        3.78908630438866        4.02214815240087     
   2.00469731756480        1.98563000761756        2.01780946746350     
   5.94907380971359        1.96755219234169        2.05357097598344     
   2.00787945559284        6.03135389838998        2.02565834138940     
   5.95928814756654        5.99672272230511        2.05858557489965     
   1.96712404438545        1.95724453157673        5.96641723046718     
   5.92085484080633        1.94492614452654        6.02477586474474     
   2.02816006393347        5.98230877548449        5.95510770934522     
   5.98210687960912        5.97471367494327        6.03928203409648     
   2.18140299760612        1.51445139980156       4.693570722433935E-002
   1.77095179196410       7.574390558379021E-002   2.38907657143164     
   7.80541657320802        2.15532748245018        1.62807861400017     
   5.50705697909996        2.19743828172206       0.181053402304022     
   6.15645396426043        7.86708260749067        1.67072206921358     
   4.09367131720173        1.74590332210390        2.47644760993713     
   1.61446437638749        6.30865532091479       0.112552865033058     
   2.27697673808592        3.92913804277819        1.63295187880194     
  0.134786237649838        5.78454272312764        2.35067943920075     
   6.13898601956513        5.56231645260629       0.111585693942787     
   5.77802188722922        4.03723855502763        2.47090939076010     
   3.89829879881389        6.22078681824404        1.74144264050773     
   1.71478208027529        2.43185437717509        3.99678150321791     
   1.75493910722844       9.799314001654369E-002   5.58034902636375     
   7.83973725712683        2.12940105670780        6.37207299160587     
   6.38162831526662        1.81720046352352        3.91742106123211     
   6.24787975148867        7.85254026562599        6.31837338332018     
   4.07074342161162        1.73602077125434        5.60965176924812     
   2.45208621313131        5.77546375842073        3.95484389104577     
   2.21962499636496        3.85144433959034        6.33472583045382     
  8.085782185347232E-002   5.75318614689409        5.64236325274815     
   5.80470189999896        6.47198302469352        3.99603732234413     
   5.72271046872631        4.09195905350438        5.74272328777260     
   3.94732713979988        6.21867453068994        6.30979065584371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.625971235895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.282287359382487       2.951424450062138E-003 -0.225218478286468     
 -0.102477766092698      -0.235405074362262       0.335830920676484     
 -0.392531476345564      -7.002904558852080E-002 -0.149724924642143     
 -0.350103895345226      -3.744690337350164E-002  0.136308476151885     
  0.409448190145040       0.111236272141668      -2.326956243371440E-002
  0.303019991064868      -0.183008565655303      -0.234947589708421     
 -0.255337235563451       0.274650048088582      -0.291934856403820     
  0.340999972231954       0.198415018069409      -0.147359617250058     
 -7.931250062420458E-002  0.107992996534151      -1.267976300659899E-003
 -2.992363500190596E-002  7.332100237036523E-002 -8.136524292528763E-002
  0.297310451735469      -0.104536523566190       0.266710029672519     
  0.179913267510136      -0.558896813483624       0.284154518794304     
 -9.020384444855473E-002  0.175213879301968       0.175828726343705     
  0.721563066321931       0.109641957737446      -5.897799362203182E-002
 -0.362709220310026       9.781013027137675E-002  0.265571053633852     
  5.197041450320403E-002 -7.168185345570230E-002 -0.269140586276237     
  0.364771453185792       9.054334523710640E-002 -0.289301218530147     
 -0.196796110870556       0.228806066664426      -2.015243715388584E-002
  0.836904009065551       0.171730971351546      -3.063586717424973E-002
 -0.332819259032406      -0.116791788254236       -1.12826647063310     
  0.330697819586623       0.421950895984245      -9.996766964214145E-002
 -0.678175274905768      -4.883250922444939E-002 -4.168330065079556E-002
  7.701490449517663E-002 -0.235763492356920      -0.820593543762565     
 -0.355773640063797      -0.579327444563739       0.139724375032065     
 -0.245065311310875      -0.129202011176120       0.147930928426595     
  0.436289400613489      -0.173653468049991      -0.153581875394521     
 -0.198971629610875       0.839765995636623      -0.112881651753827     
  5.774425241034015E-002  0.277480404076005      -0.512352044705708     
  0.162440515766609       2.071022081919998E-003  1.139957460367085E-002
 -0.105291765784525      -0.550424780450706      -5.977394672266293E-002
 -0.260609015334937       0.289967199942307       0.108397694749500     
  0.439595052666671      -0.555901876234500        1.25579686960033     
 -9.221180258051428E-003  0.602104694470141       0.411039888925965     
 -0.348864637453879      -8.378719503554402E-002  0.211156800813516     
 -0.116296336508302      -0.107299380920618       0.622590689276246     
 -1.292797880403924E-003  0.231361279631884       0.160328489776204     
  0.393945317689041       2.776187502238974E-002  3.677111200751058E-002
 -1.259120414713889E-002 -0.108613291741323       0.461116383419187     
 -0.114001274434237      -0.529748763590623      -0.400256858710752     
 -0.493830758876553       0.145358476767907       0.127964658361655     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.02734253397566       -20.4620013610256       -20.2933120767368     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29438632325868        2.85120199154536       -3.18951555201527     
**************************************************
     Configuration num.     39
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315730618320657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94974586035248      -4.413016926049192E-002  6.463663430642515E-002
  5.195128322124776E-002   8.04634807552365       3.550217356478701E-002
 -3.721115671781765E-002 -4.253941641136736E-002   7.91661805481646     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.244521790744695E-002  0.166055493032643       4.800537166370421E-002
   4.10151709032472      -4.039422842928484E-003   7.94600251065861     
  0.205039107732147        4.12331281816649       8.408600628556549E-002
   7.90636308697624        7.85367393037240        4.04712970469957     
   4.06941583498000        4.14763260062857       6.783971669032018E-002
   3.85412860300940        7.91888055111268        4.02942409976369     
   7.79050151137077        3.87332073112520        4.08715962395682     
   3.88475157666833        3.79123562208068        4.01779727504328     
   1.99893030277415        1.99081215507352        2.01898583085448     
   5.94195273769356        1.96512629693847        2.05724568611164     
   2.00429637885012        6.03237104945465        2.02068763573647     
   5.96197872468942        5.99540634960650        2.05577627602316     
   1.96149813951920        1.95793354952016        5.96276550247866     
   5.91753812956724        1.94520082653029        6.01425883960978     
   2.03009351690535        5.98636732213923        5.94781478748017     
   5.98505104309213        5.97144914655227        6.02952292429744     
   2.19217612715197        1.52281706998091       5.930984544091682E-002
   1.78298970747077       6.435928405575075E-002   2.37451038219915     
   7.79667078419333        2.14022339490692        1.61234983602677     
   5.51457306068798        2.19992202044813       0.188435782210465     
   6.15942531233589        7.87008265575145        1.65801471178259     
   4.09770933031636        1.76232421676376        2.46758510303429     
   1.61372829447246        6.32102993745135       0.121815500243853     
   2.27763796433451        3.93368786936180        1.62210177629689     
  0.113648088771073        5.77207030922095        2.35840140535420     
   6.16424437032459        5.55216682777536       0.112861536186166     
   5.77518887592396        4.04995030336510        2.45393998734150     
   3.89449660859246        6.21712524023436        1.73634304369329     
   1.70031034436910        2.42917865975678        3.97806949047506     
   1.75320869207629       0.109146961602078        5.58832554397327     
   7.83870974719316        2.12556636018774        6.36535976207300     
   6.37355889960255        1.79842954163900        3.90474225664226     
   6.25750709035321        7.85500721895621        6.32136383654900     
   4.07413107196097        1.72740083663725        5.62579241072772     
   2.44655126588269        5.75637597632447        3.92673786711666     
   2.22514954179050        3.85381281706236        6.30847669021751     
  9.156259772303646E-002   5.76702341837010        5.64117697515318     
   5.80085076276581        6.48479992987212        3.98353297515261     
   5.72318690956657        4.08356536009767        5.74091433729447     
   3.93448200775932        6.19859037468771        6.28952401970123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.579069129926     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208558897544680       7.715147657129742E-002 -0.263955575181637     
 -0.151507019986599      -0.133886348649975       0.313442931271043     
 -0.367731675010202      -0.109742870949840      -0.151314508802273     
 -0.271601222718441      -1.994406627477703E-002  0.126144040429327     
  0.430265960698756       2.937429193602507E-002  4.574402182758833E-003
  0.215040136607035      -0.158809509297516      -0.295705828179903     
 -0.189459691898951       0.276340699590118      -0.269656197246107     
  0.226227010914717       0.207026752550349      -0.161313715133872     
 -4.409858986828684E-002  1.145628286126824E-002 -0.128282042516173     
  0.131089424494852       0.130163207182656      -0.340486425661488     
  0.184444078651873      -0.162001681224178       0.272199770999094     
  0.126844644696305      -0.476821976099756       0.173729273092968     
 -3.488291041613093E-002  0.290595560370412       0.207730933776104     
  0.863177435295807       5.639913029879448E-002  0.108343491783274     
 -0.457944091402530       3.074530262869530E-002  0.213548076310886     
  6.190853391890342E-002  4.975345477656968E-003 -0.164448012512963     
  0.337872097661824       8.417157663878323E-002 -0.349728298318174     
 -0.251435050961811       0.319967724341968       0.122142534681443     
  0.864617494517590       0.232358851968740       8.296601489954361E-002
 -0.414178517457955      -0.100314869474936       -1.20199620638218     
  0.241466819642941       0.336918798303332      -3.286868707087180E-002
 -0.821630156949493      -0.149415459162623       0.106052329235740     
  9.122192630782183E-002 -0.305376466428163      -0.891051805090187     
 -0.408584866648352      -0.566718712085462       0.151008400904417     
  1.396692841874278E-003 -4.213981586889649E-002  9.585763231501282E-002
  0.280993026195653      -9.676903916251038E-002 -0.191642047038354     
 -0.192850902197343       0.626667932631807       1.978020229958945E-002
  0.219234941632214       0.301424036278674      -0.549744167742759     
  0.221891879767749      -2.288517441723434E-002  7.727684509287114E-002
 -7.807615195365482E-002 -0.766436480668280      -0.161252897973263     
 -0.244651675307862       0.329087445149356       6.417866063512172E-002
  0.454686121311579      -0.469558117823847        1.38418071032040     
 -0.132456363904200       0.493775960459652       0.310897999859769     
 -0.497066940848837      -9.137326860375697E-002  6.878928762022062E-002
 -9.952953078960027E-002 -3.103676776693199E-003  0.836107366251974     
 -2.985811149840952E-002  0.241342740397340       0.202274665127234     
  0.288104688123673      -2.857904895578527E-002 -4.178633722307137E-002
 -2.503446893828716E-002 -0.154417547426598       0.537423252019185     
 -7.700127596869320E-002 -0.485096572909342      -0.466687000017838     
 -0.254821092774269       0.261190803292014       0.190868634069357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.60789124146135       -21.3335458367475       -17.5838207984659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.76363898428779        2.55737422706303       -2.78178267744270     
**************************************************
     Configuration num.     40
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.315730618320657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94761746257067      -4.763313602451480E-002  6.629839453903816E-002
  5.195703053885913E-002   8.04596895330075       3.374399470178169E-002
 -3.717827276812222E-002 -4.250182381407568E-002   7.90962204359831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.651521655424035E-002  0.162391137529372       4.960799767541507E-002
   4.09942287632838      -9.182730820892659E-003   7.94384395376608     
  0.198524899487849        4.11987361740309       8.435827228710237E-002
   7.90360156578076        7.85184480664925        4.04198618605924     
   4.06781283113506        4.14536667097548       6.481978915968502E-002
   3.85990372194738        7.92091387458490        4.02529617337976     
   7.78816171148367        3.87267971872033        4.08213584155023     
   3.88907222092778        3.79326522983948        4.01313225382002     
   1.99321301946588        1.99535235445163        2.02010657255454     
   5.93505617781414        1.96319300832269        2.06072311316562     
   2.00139232161632        6.03157240240860        2.01629484561970     
   5.96537129514409        5.99192148404764        2.05384491597220     
   1.95583241158214        1.95908342103974        5.95937281667996     
   5.91793746877405        1.94606197215982        6.00344127788434     
   2.02925444584929        5.98968038997901        5.94074318494271     
   5.98853907127700        5.96652471899502        6.01868093794784     
   2.20766778425430        1.53335145651440       7.282022404421411E-002
   1.79276070858083       5.766502146191207E-002   2.36089632512661     
   7.79838247423313        2.12683458551578        1.60301964594180     
   5.51495080345918        2.20075188315685       0.184354075855504     
   6.16452348964627        7.87848640475011        1.64415420619611     
   4.09072967787359        1.77795238623166        2.45714094134849     
   1.61563836786926        6.32731362190322       0.126186913762242     
   2.27048783821454        3.93053665525287        1.61454825533688     
  9.220602761839153E-002   5.75974188213648        2.36605898002371     
   6.19061251802934        5.54103522974088       0.118615829137101     
   5.76894584050350        4.06823372001486        2.43764660745316     
   3.89509137557439        6.21507062604161        1.72234181803707     
   1.68903283935902        2.42704406748146        3.95449885096510     
   1.75168631983794       0.111559540026182        5.59424952973109     
   7.83289514890765        2.12709868760154        6.35850445354625     
   6.37281199583325        1.77433197821539        3.90677025470868     
   6.26259825210342        7.86227457840536        6.32671709468749     
   4.07043433543993        1.71746041810956        5.64346628612852     
   2.43879633438276        5.73610644699455        3.90384902864000     
   2.23094032395049        3.85663226784505        6.28519959810725     
  0.105883472162183        5.77972577726940        5.63874923839177     
   5.79813908649538        6.49287193035305        3.96995075804812     
   5.72432799623604        4.06590507150076        5.73301919075251     
   3.91996910854076        6.17905586534061        6.27232825245755     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.596653423032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120713392938149       0.149535792268919      -0.288999045420724     
 -0.183413248612493      -4.559966971403807E-003  0.247700313464919     
 -0.310051070875776      -0.165704531959070      -0.154044240464265     
 -0.172894762123693       6.506981840871302E-003  0.119479283726143     
  0.408313356661838      -6.508640917909669E-002  1.884243796512311E-002
  0.119804924891712      -9.927096573572880E-002 -0.310894764828345     
 -0.111220707348911       0.242850900914625      -0.234953184461282     
  9.994712824525655E-002  0.185857825853838      -0.149451997659087     
 -2.836028039080572E-002 -8.037666716219849E-002 -0.279009295252106     
  0.286184984914628       0.155052411855053      -0.552162070435060     
  0.111354345792396      -0.204062665619877       0.229660661103077     
  8.436175572704128E-002 -0.279678018156603       3.938046139554840E-002
  3.592316735343792E-002  0.339620956105364       0.212819202446782     
  0.806720335099068      -2.593008478038077E-002  0.249460363513328     
 -0.489229992069767      -3.496650517805972E-002  0.183216538946445     
  5.154458416490921E-002  7.565231426294899E-002 -5.207468260644245E-002
  0.259190672714131       6.356162623055833E-002 -0.406775461831413     
 -0.289574212820577       0.308039312215354       0.256345552577663     
  0.704240562708586       0.289410691117330       0.184138331527913     
 -0.409501966919031      -6.221877601753742E-002  -1.12240918024975     
  0.150102299791288       9.852145223364325E-002  5.907283738892000E-002
 -0.741188727568718      -0.220120235018093       0.243862376450219     
  8.185977702594983E-002 -0.356839251452951      -0.864150868692621     
 -0.402172782063016      -0.428844958460266       0.140175108341540     
  0.222063985214375       5.976579465491615E-002  2.876112516373854E-002
  0.125235174581524      -1.917189023172718E-002 -0.231154988523695     
 -0.185797880213131       0.369801415134392       0.162436800580265     
  0.323833393703139       0.280986593389477      -0.496375011447523     
  0.242872479098103      -4.084403152297215E-002  0.217029521343683     
 -6.526112904356490E-002 -0.846367364762227      -0.231510448573253     
 -0.127057684105448       0.341963736178609       4.730280126627887E-002
  0.370663438210543      -0.337797347048377        1.31015428723618     
 -0.230828513426879       0.291062341517130       0.184585909782340     
 -0.510121230667869      -9.407213810327429E-002 -9.959362007442782E-002
 -6.633034918723693E-002  0.100550674443654       0.932873384669532     
 -7.312925822413055E-002  0.232980273437801       0.218060657409130     
  0.102380616770255      -8.662642147844654E-002 -0.115132097133742     
 -5.440098008479367E-002 -0.180185195829557       0.574351872213240     
 -3.549926308998110E-002 -0.304721365731214      -0.487695149243245     
  1.591745020451061E-002  0.345236805403049       0.221197537260030     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.73249328289405       -21.9149786617035       -15.6120696439165     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.45244794375332        2.18206527797817       -2.44529355503503     
**************************************************
     Configuration num.     41
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.442410013325955E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94561640529774      -5.093795403795162E-002  6.800341636036500E-002
  5.196477706102014E-002   8.04525024880453       3.108588306079921E-002
 -3.714188684004945E-002 -4.246022779066116E-002   7.90188099170554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.050913986181796E-002  0.158735309391099       5.014856355010818E-002
   4.13328936153987       2.817233585330108E-002  3.961047916287944E-002
  0.191329577786377        4.11629916255891       8.329984864404028E-002
   7.90076126503299        7.84975293986470        4.03618313117277     
   4.06710988594739        4.14288582136950       6.093254306141024E-002
   3.86617119223932        7.92221486839426        4.01925650394404     
   7.78559073214114        3.87245656486999        4.07573073995642     
   3.89358359033549        3.79608224445550        4.00779788061014     
   1.98819211342123        1.99991840161079        2.02007570883841     
   5.92994086585813        1.96310219202569        2.06113782178186     
   1.99855754820769        6.02953719803798        2.01147416407349     
   5.96916433409697        5.98765264461816        2.05267889666805     
   1.95021757056366        1.96126655692445        5.95564204847593     
   5.92223985924398        1.94697953674154        5.99350407857896     
   2.02647317886905        5.99352684371899        5.93333298146301     
   5.99321416894486        5.96135618887239        6.00677312238486     
   2.22625883664909        1.54520020661498       8.549211807451178E-002
   1.79956619372965       5.446028101297211E-002   2.35250338755889     
   7.81050033439270        2.11689001370125        1.60025933039725     
   5.50864852141550        2.20197673613156       0.168871169854339     
   6.17207110876446        7.88873239350070        1.62964927277267     
   4.07328424890015        1.79404444289716        2.44847011092270     
   1.62023912378539        6.32835851299581       0.123474668079592     
   2.25738540732488        3.92149313955734        1.60934824380681     
  7.352035243545271E-002   5.74990397841370        2.37377427538635     
   6.21825996438571        5.52923514052095       0.125872548617237     
   5.75926013375356        4.09002473219874        2.42246927277123     
   3.90173313045663        6.21620629863851        1.69842894089389     
   1.68079387157899        2.42431493330590        3.92854305312298     
   1.74907297589631       0.103525332496333        5.59566699404543     
   7.82347155006425        2.13376147207033        6.35180621463711     
   6.37988165887369        1.74593865034385        3.92313058590651     
   6.26376342789498        7.87259722502054        6.33175261274355     
   4.06078290134471        1.70608941507795        5.65735229516589     
   2.43009142565948        5.71655875062387        3.88675261516972     
   2.23610942975015        3.86098584017518        6.26625359410744     
  0.122695726774883        5.79263118824411        5.63210172413102     
   5.79463020897569        6.49528026499173        3.95645918242706     
   5.72509201338026        4.04272503836379        5.71721079934689     
   3.90627252707953        6.16282607256742        6.25873917119934     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.655130753446     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.073329091957065E-004  0.179017754423483      -0.304275985493440     
 -0.217421898875324       0.103396023139495       0.145901784438201     
 -0.200404126190098      -0.194043252471004      -0.149375665783100     
 -4.458848498780836E-002  5.172808534276057E-003  0.107390275364248     
  0.324002618330275      -0.119753846650480       4.008708882424405E-002
  5.125469141035368E-003 -4.377532836139874E-002 -0.287829311717347     
  2.839319253313558E-003  0.204374038733030      -0.201882623739937     
 -5.869872201091342E-002  0.163312906690826      -0.115793153561456     
 -1.433822902255956E-002 -0.190215589741096      -0.418490977105091     
  0.373321446991186       0.131786974114261      -0.603933574595924     
  0.108913711508904      -0.225986721275050       0.158789120886437     
  4.670188979186313E-002 -2.570406232616539E-002 -0.123933014389504     
  0.118608503812729       0.280274990407387       0.185460662028952     
  0.555566135930952      -0.135047975151639       0.343781318420382     
 -0.444347799492443      -9.070847027287518E-002  0.167974118199198     
  1.162367970285595E-002  0.120845061932519       5.131459361335385E-002
  0.143443157120042       2.615240156474804E-002 -0.469146007522871     
 -0.305685780934776       0.272516944424304       0.334675535535963     
  0.382604590422081       0.326329979181973       0.254597805744046     
 -0.310375235201874      -2.801222971397924E-002 -0.893830200728592     
  6.531434939742836E-002 -0.132495520691024       0.165004825405501     
 -0.413657015190119      -0.262067289276373       0.316227344851064     
  3.283203863988047E-002 -0.371255094783856      -0.788422141736974     
 -0.337751194651646      -0.226249758449695       9.946472478890794E-002
  0.412832121924547       0.146850261371370      -4.705645410879483E-002
 -1.994551308244952E-002  6.087923517585187E-002 -0.320913466757727     
 -0.165549922686905       2.887452267992622E-002  0.283533404454265     
  0.294129542441188       0.220408041439733      -0.368474079793608     
  0.220156361093755      -3.073560333898780E-002  0.431036599597505     
 -5.308797222193848E-002 -0.732886708557146      -0.240874615196062     
  6.599076133587849E-002  0.325421751531424       6.343285326419382E-002
  0.187175823113986      -0.158509970678238       0.981435298298709     
 -0.289368392731893       6.246095484732703E-002  7.032981890743678E-002
 -0.385534026548353      -7.755699993464429E-002 -0.249999004776537     
 -6.797277839837048E-003  0.185123941925240       0.959155324769134     
 -0.127664664018214       0.186919704592665       0.206573478341194     
 -0.142685503633416      -0.156016197050814      -0.169406061750602     
 -8.500157520397053E-002 -0.186938407502352       0.626624909332415     
  1.354658333180837E-002 -4.148904358388321E-002 -0.456151385881054     
  0.262172355929646       0.391487309376637       0.226462539897764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.66312698102768       -21.3531223684629       -13.9040964528740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.52177406198527        1.96194725643599       -2.08388488332355     
**************************************************
     Configuration num.     42
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.442410013325955E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94363761395001      -5.411641626756316E-002  6.885759381149115E-002
  5.196832632540572E-002   8.04409338439776       2.871910844082351E-002
 -3.710271246344041E-002 -4.241544404121517E-002   7.89354670154976     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.508818882579744E-002  0.155401290282322       4.997250363808168E-002
   4.12926193749408       2.318928736040323E-002  4.474132313856150E-002
  0.183855073944943        4.11211353619654       8.195727243869218E-002
   7.89830503669514        7.84781821105132        4.02988323631843     
   4.06676086467623        4.14003519955069       5.701320833286887E-002
   3.87193704859945        7.92301788222736        4.01242487750588     
   7.78281512205336        3.87270676085992        4.06752837999471     
   3.89795611743760        3.79945383714745        4.00179823596370     
   1.98327353322586        2.00351674063658        2.01762612340176     
   5.92619188293516        1.96346056624382        2.05773235114340     
   1.99631336968411        6.02681836230219        2.00758017197603     
   5.97302689072080        5.98272627027285        2.05070492206391     
   1.94421443414652        1.96507948742312        5.95207187711751     
   5.92847233107294        1.94828083974733        5.98382715273968     
   2.02244575352648        5.99735406844480        5.92668602616763     
   5.99734531225716        5.95707307547532        5.99465659071108     
   2.24690303748124        1.55912424857783       9.792724095421404E-002
   1.80145626208552       5.357373177768928E-002   2.34960144711177     
   7.82877227217837        2.11140317923704        1.60224784793545     
   5.49869332768294        2.20180325071127       0.145354132461052     
   6.17987004772657        7.89719120396918        1.61569169845547     
   4.04912469583690        1.80706519364399        2.44267070073256     
   1.62632027074275        6.32280797686335       0.113228102488648     
   2.23942853347279        3.90904804381975        1.60574422093185     
  5.962350486795146E-002   5.74286542788261        2.38028415444584     
   6.24672470153307        5.51706479363873       0.132241019148409     
   5.74597089216755        4.11112835445016        2.41113705189248     
   3.91507592319468        6.22103251662483        1.66753698950858     
   1.67656389569736        2.42143159553393        3.90308043558884     
   1.74460597766551       8.720475261454554E-002   5.59300898924123     
   7.81577928441981        2.14583940671358        6.34572719982827     
   6.39136701953070        1.71576720552809        3.94952560270725     
   6.26047560760284        7.88316129871634        6.33727463735494     
   4.04614799512448        1.69383080160555        5.66645176665716     
   2.42043668080305        5.69771890741330        3.87533065366306     
   2.24032820455578        3.86600848959027        6.25073940313820     
  0.137927108600940        5.80339887600474        5.62145746673671     
   5.79019729543285        6.49301400452245        3.94635758005073     
   5.72565408804551        4.01819032796298        5.69392399355681     
   3.89587206533501        6.15267726741209        6.24916215613590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.687242221677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136191032711716       0.159120491921118      -0.332743474309674     
 -0.249541535469792       0.196266765680285      -7.704238220098540E-003
 -4.097739690048618E-002 -0.184820190789962      -0.163226051638699     
  9.723787035982820E-002 -4.017192187893614E-002  0.113150511601987     
  0.191360715652432      -0.139641562754260       4.129563720556081E-002
 -0.115628818006195      -1.662886691707025E-003 -0.214261856118421     
  0.142327340499706       0.168259143922419      -0.149879048306458     
 -0.241528781595078       0.138054767422406      -4.683937117610888E-002
  2.154376346971222E-003 -0.294495349795883      -0.497521776150664     
  0.389388767987826       8.427782190202363E-002 -0.523743475304267     
  0.148451871263032      -0.236548728435453       4.810386505110077E-002
  2.916033402900988E-002  0.239446191185942      -0.256564547501661     
  0.215508001053679       0.131501947617302       0.124069772879305     
  0.209064219921354      -0.263432986022724       0.407165424927244     
 -0.343092455901097      -0.141366013417099       0.154144203739900     
 -3.276606605897192E-002  0.134726276798482       0.126009780665353     
  9.469853750002793E-003 -3.187207795520430E-002 -0.520113940694592     
 -0.297859103854269       0.237118231189542       0.346542536627091     
  7.572399441674827E-003  0.322665369166848       0.300631203100562     
 -0.159629060431977       1.518047318904583E-002 -0.596757936676827     
  1.984331884064219E-003 -0.270963175958693       0.280554567189619     
  2.674063601813140E-002 -0.279200506987859       0.314836510538638     
 -4.036128083703289E-002 -0.336194271413449      -0.646940948644015     
 -0.219314523793995      -1.641279795509748E-003  3.744896323593746E-002
  0.528032957876383       0.217540327148184      -0.123542664839590     
 -0.165608839305520       0.141917967911188      -0.369074134283324     
 -0.128393220240263      -0.370836402359103       0.350789362688130     
  0.161226415037109       0.113682965424873      -0.176592264740899     
  0.158689168834098      -1.819017884544022E-003  0.641337605798411     
 -4.087943066085704E-002 -0.468348772135885      -0.203524057016117     
  0.253765653710647       0.272002584453679       9.537357878301704E-002
 -4.605078790596805E-002  4.751816354980790E-002  0.512439469356951     
 -0.294419450335461      -0.108916469146273      -1.404098527837763E-002
 -0.180904018932922      -4.367368766846352E-002 -0.377443508676144     
  7.509810652656941E-002  0.254835396465125       0.933002691111523     
 -0.171392620803020       0.124906992615742       0.186073969610461     
 -0.406838633265608      -0.224908220774066      -0.205399629147008     
 -0.110802343739531      -0.180091410908567       0.596671402853965     
  5.025534449257837E-002  0.209850055049116      -0.384043944105348     
  0.454841050768589       0.395945683920786       0.215336316566169     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.06706583378876       -19.5870006382240       -11.8456324913237     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.54489582518852        1.47864659949383       -1.67796489637536     
**************************************************
     Configuration num.     43
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.442410013325955E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94184545024675      -5.764229548187082E-002  6.821587668551971E-002
  5.196993172276994E-002   8.04282555690529       2.661492684852947E-002
 -3.706276119610625E-002 -4.236977215817600E-002   7.88504712905097     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.052310795933427E-002  0.152083869680633       4.875194224400000E-002
   4.12514191690463       1.819791935995668E-002  4.926930031249816E-002
  0.176279282113634        4.10769645879434       8.007828498283284E-002
   7.89632130340194        7.84496472893310        4.02223659268138     
   4.06638503010335        4.13665020685807       5.239283529240609E-002
   3.87716103958800        7.92302010742821        4.00479053388226     
   7.78027783289328        3.87347668840378        4.05744790221430     
   3.90242547790238        3.80253016097971        3.99461466650896     
   1.97857423070677        2.00596196409647        2.01307696494978     
   5.92464755527643        1.96350440795360        2.05116827329519     
   1.99471231177091        6.02225739382651        2.00468569231741     
   5.97748281223988        5.97803454033737        2.04715589566337     
   1.93848615425668        1.96882243093565        5.94907998146524     
   5.93541430098782        1.94880287757860        5.97456186296409     
   2.01788315421684        6.00129792769732        5.91998490263071     
   6.00116817705622        5.95270704665216        5.98169115047276     
   2.26541807418916        1.57209962304624       0.109725998297924     
   1.80017961708025       5.389096691147473E-002   2.35265531582035     
   7.85034508200019        2.10891249936569        1.60806956683624     
   5.48822577972730        2.20208406019096       0.116760160481501     
   6.18666825647273        7.90274378464555        1.60492712624027     
   4.02307407416215        1.81677366532150        2.44033530960468     
   1.63046045489779        6.31191736027042       9.871111373644835E-002
   2.21905318103019        3.89686355571997        1.60257871197762     
  5.204375074306739E-002   5.73992412505394        2.38480458314565     
   6.27602154578136        5.50649767494947       0.134770170150314     
   5.72939607367820        4.12591020543882        2.40166091195956     
   3.93224685473197        6.22618638944083        1.63226588125837     
   1.67579535906973        2.41567715112951        3.88152350447251     
   1.74022158800421       6.345571111346074E-002   5.58524465436973     
   7.81138972119572        2.16125295185896        6.34051228162418     
   6.40192145495294        1.68781277183565        3.97809109185064     
   6.25316524612345        7.89340423717610        6.34331853240430     
   4.03111530726011        1.68234981564533        5.66828042527079     
   2.41192299701764        5.68362535272906        3.87025576292811     
   2.24031190601538        3.87006182446753        6.23840060754504     
  0.148579433711378        5.81238006494057        5.60825373813554     
   5.78457263372327        6.48730384993974        3.93763525640429     
   5.72894029266397        3.99605640068258        5.66516286931210     
   3.89241798797855        6.14982604057711        6.24215772077280     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.662573498128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230237724056373       7.780989560038211E-002 -0.373435773297171     
 -0.240566825738844       0.253543696935458      -0.196185682954192     
  0.126513666445909      -0.124124136063688      -0.210529154845225     
  0.212040598378106      -0.118184185148499       0.139727942593785     
  7.394713942904943E-002 -0.108096155750137       1.788259666124944E-002
 -0.216265384130442       8.947023222171854E-003 -9.670693640537298E-002
  0.256373371464797       0.136781933501911      -7.940081973282997E-002
 -0.395335409583018       0.130743623503002       5.149813907800905E-002
  3.381786280616836E-002 -0.398712467647347      -0.491736279295390     
  0.345501489549708       3.704868451029281E-002 -0.400447085814168     
  0.208592041051832      -0.217619554923040      -7.440368974538546E-002
  1.413672614894362E-002  0.446353517597036      -0.359232505821364     
  0.300417709899926      -5.181276010216073E-002  3.458215576866402E-002
 -0.118199849417389      -0.378420202968652       0.446451037732059     
 -0.193957261298981      -0.187058314099668       0.148077074703124     
 -6.958472574277975E-002  0.153761646967481       0.177969296321958     
 -0.114864679595451      -8.611848815896014E-002 -0.484930941627384     
 -0.266836097345010       0.206127023717331       0.280422321684099     
 -0.209016320166356       0.273674749440806       0.340285660753649     
  1.663549786366953E-003  5.962677130448299E-002 -0.331618074252333     
 -2.804072074209406E-002 -0.324714453673403       0.366339977377555     
  0.305676087265474      -0.272604205982149       0.230106774626609     
 -0.109109724050437      -0.264579397348135      -0.470642025056985     
 -8.235271652347444E-002  0.193495626795193      -9.420209088310216E-003
  0.580242959362077       0.259739390708111      -0.181046350682760     
 -0.315020992761496       0.215806991264372      -0.335730279429282     
 -6.589219315830912E-002 -0.691758020127032       0.369945608871121     
 -4.444994859216558E-002 -1.984811439589737E-002  4.466381339796768E-002
  8.142367509675233E-002  4.205163530176485E-002  0.715376079959076     
 -2.984325427968973E-002 -0.117005108187551      -0.121854345948294     
  0.406203494811046       0.182857309566459       0.123341971100389     
 -0.245796396807896       0.230199236368386       0.104884343553721     
 -0.248452195557239      -0.200229037186415      -7.115658764927954E-002
 -2.217516252933676E-004  2.382727408406364E-004 -0.462956934737171     
  0.165000253881752       0.283380691905553       0.853397385230873     
 -0.181968044711191       8.539594567878456E-002  0.163911231882068     
 -0.630404213946682      -0.285907934951184      -0.234360295620737     
 -0.121638673675587      -0.166264177038690       0.493143303987933     
  5.753413783189947E-002  0.377094367779200      -0.301460852285381     
  0.532329184663407       0.351705298478799       0.196896678195059     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.01739489674010       -15.7332487005350       -8.09972267231340     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.19518438717714       0.518534922007429       -1.22748308404124     
**************************************************
     Configuration num.     44
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.442410013325955E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94034431141530      -6.174005872119620E-002  6.770890517841235E-002
  5.196552277352923E-002   8.04109777222162       2.516128850985791E-002
 -3.702391508167353E-002 -4.232536367472049E-002   7.87678267618239     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.653603350260591E-002  0.148619910286089       4.710812423070437E-002
   4.12061147657058       1.309343262914897E-002  5.304683765898901E-002
  0.168999587610049        4.10275667092037       7.829806093727225E-002
   7.89457569686260        7.84102299146997        4.01554345349681     
   4.06634453374753        4.13265684143184       4.818133027754492E-002
   3.88242436209378        7.92175768654382        3.99809958250498     
   7.77818804822855        3.87400852398978        4.04729953120472     
   3.90627055099247        3.80538893816676        3.98826387532251     
   1.97471147582589        2.00608120245020        2.00698722170828     
   5.92441754612253        1.96331108781388        2.04299183672277     
   1.99433359337513        6.01627020893527        2.00341346160120     
   5.98258974423756        5.97338293222769        2.04329217222203     
   1.93404391862076        1.97232722076332        5.94681653437696     
   5.94269604781291        1.94794877408465        5.96682946058321     
   2.01325140778276        6.00391628109776        5.91416607569173     
   6.00557269730026        5.94786218059178        5.96976989396473     
   2.27891895684475        1.58262155148865       0.119696496459587     
   1.79553563753611       5.525380582102403E-002   2.35988283812964     
   7.87034991360670        2.10773007544211        1.61845027041197     
   5.47981858160469        2.20266719569560       8.853602859540587E-002
   6.19222830186453        7.90299171332185        1.60048245404697     
   3.99966019700161        1.82295758848661        2.44054273906149     
   1.63236231371980        6.29602880616871       8.387572434091779E-002
   2.19841132295435        3.88901728329091        1.60101017014081     
  4.978419036518438E-002   5.74186864353749        2.38603828000113     
   6.30153265417570        5.49731457291486       0.135961374164950     
   5.71243143149136        4.13055547618469        2.39838009021070     
   3.95157109073603        6.22917872307235        1.59846359352585     
   1.67836331494279        2.40933393113031        3.86762187381112     
   1.73526201750829       3.779445642999864E-002   5.57639516711664     
   7.81447127391449        2.17864865358567        6.33778347301377     
   6.41004910589866        1.66379148173084        4.00378394324052     
   6.24218925498944        7.90078705493782        6.35040923068395     
   4.01711322430799        1.67136748715220        5.66289562700714     
   2.40503595621514        5.67444243273875        3.87149901639738     
   2.23591983793830        3.87323232540546        6.23002676710845     
  0.152019140019717        5.81880946427604        5.59520928947927     
   5.77724964063947        6.47809767305967        3.93426362818203     
   5.73438702393288        3.97765841383753        5.63200767135956     
   3.89514926516178        6.15304274807335        6.23934983239088     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.617212469559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.291101614533134      -2.487927385353249E-002 -0.418452844848046     
 -0.199443077296666       0.293513691505970      -0.381362716283424     
  0.284347906893719      -4.269729710112916E-002 -0.272686765994108     
  0.286955675760895      -0.205583760857589       0.180528195997415     
 -2.493055634293237E-002 -4.124982569238988E-002 -2.227567210874033E-002
 -0.291676845031366       1.550113953664755E-003  3.540321317593862E-002
  0.340295947384831       0.101185944855982      -7.327837654131109E-003
 -0.514996768931406       0.121394586113721       0.153759663794624     
  7.288710381841346E-002 -0.434508565555222      -0.370685025479258     
  0.275995017689496      -1.035752626622962E-003 -0.258065114917744     
  0.260878084055097      -0.180659561439256      -0.184404595876555     
 -1.476070132460506E-002  0.538379862853089      -0.382036259006671     
  0.367115921860134      -0.228581201591975      -6.833068006779644E-002
 -0.377962231627467      -0.467076131485861       0.460293999965494     
 -3.496142943387288E-002 -0.241140472007664       0.145752094878240     
 -0.125332455931189       0.169427183930918       0.223218666063038     
 -0.210103019854293      -0.128280639784636      -0.344605566326029     
 -0.209337024043276       0.165042875799436       0.153481827565195     
 -0.209043017353147       0.193643826149668       0.363649114459130     
  0.140959036862067       0.100133044405683      -0.149107548047450     
 -3.110565348988076E-002 -0.283564400265414       0.408010124000659     
  0.342931487203858      -0.260708589694334       9.524029164846194E-002
 -0.166085348046035      -0.161799866415032      -0.280080831550963     
  4.974946094701311E-002  0.301097168878104      -2.898116827705814E-002
  0.614186926325032       0.269604694327521      -0.206660478215700     
 -0.443864692090364       0.263860366056267      -0.286241784246949     
  2.894469089596104E-002 -0.871150576936355       0.321342992184134     
 -0.309681669657208      -0.150144176709870       0.254247498880315     
  8.933423377923308E-003  7.347351497124731E-002  0.592311356170595     
 -2.069644633929385E-002  0.204466110467033      -3.625252266814363E-002
  0.451329184276475       5.700608909715095E-002  0.132995395985503     
 -0.384587554791975       0.363158291212364      -0.161254373510931     
 -0.156973768188459      -0.231288868305068      -9.731032037014074E-002
  0.133761419676633       5.419416640866125E-002 -0.493215908387014     
  0.243530081052911       0.291065831914746       0.728700390186303     
 -0.144595938312848       0.103006134570953       0.153325877510467     
 -0.746388866013383      -0.332291395296147      -0.251338119884825     
 -0.112192488526880      -0.139026652907283       0.336805160937220     
  4.613399220210254E-002  0.478834441651596      -0.195149909200475     
  0.495122267265754       0.270523121608453       0.168051712177594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.35149528037076       -10.8032995761809       -3.10440370020501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.44162561774177      -0.693495940482107      -0.904860615883421     
**************************************************
     Configuration num.     45
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.442410013325955E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93912329442017      -6.587122356212828E-002  6.777834533255740E-002
  5.195726546055366E-002   8.03851073738013       2.333961951167587E-002
 -3.698542517130248E-002 -4.228136240012261E-002   7.86859400519580     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.275320604373393E-002  0.145250089196542       4.496256485322667E-002
   4.11607021821911       8.830459750642505E-003  5.732575804554334E-002
  0.161734418853729        4.09697285127842       7.598329123333937E-002
   7.89384130926498        7.83597764183701        4.00892489906533     
   4.02972833287738        4.08560959683993        7.91232730720378     
   3.88690882965545        7.91976979992988        3.99142405946558     
   7.77656189888395        3.87416982517159        4.03714749484339     
   3.90927347470120        3.80833327699197        3.98209209821143     
   1.97141527728893        2.00483771144007        2.00011752636857     
   5.92548243523850        1.96302963473586        2.03404751687985     
   1.99649028670921        6.00955408982545        2.00136257159118     
   5.98792358197984        5.96992058660703        2.03928665660613     
   1.93138831366907        1.97483940017672        5.94464706274408     
   5.94943415094619        1.94484170751305        5.96048450913544     
   2.00913765972130        6.00485813784715        5.90834240167842     
   6.00980386510949        5.94305007783454        5.95838308489134     
   2.28720110270826        1.58874590372466       0.126537760219081     
   1.78724153724439       5.676368860930120E-002   2.36708969882894     
   7.88856422728528        2.11127123654792        1.63310062054745     
   5.47717801987765        2.20549995745664       6.111153828554788E-002
   6.19591843784237        7.89592229190766        1.60218932209533     
   3.98168706009140        1.82658852183679        2.44282054128169     
   1.63245727126906        6.27751305909500       7.184674364745071E-002
   2.17968728524823        3.88620284069483        1.60090177185756     
  5.283122218938501E-002   5.74791522636100        2.38211767622106     
   6.31913689585673        5.48906686012996       0.134939255042759     
   5.69507711857239        4.12233118191802        2.40005243032171     
   3.97251190386329        6.23141296908144        1.56927384766272     
   1.68240334074869        2.40233020687927        3.86019191614102     
   1.72917408905762       1.485354896191910E-002   5.56955069657492     
   7.82402942880309        2.19673767600671        6.33757247168718     
   6.41402199215952        1.64643799036959        4.02656001626353     
   6.22726780085748        7.90380035376076        6.35661675908785     
   4.00455918226325        1.66180884352751        5.64979162039708     
   2.39931531529294        5.67235368248642        3.87671800910828     
   2.22791974568454        3.87680299436543        6.22460013866421     
  0.145226649317825        5.81991028802541        5.57987815001667     
   5.76972950218870        6.46622545694996        3.93458343869425     
   5.74106409311477        3.96449277161802        5.59676488736828     
   3.90328699764648        6.15840314164765        6.24105282047690     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.586620642702     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.328495426709022      -0.112423061460013      -0.435302018742561     
 -0.150313625479905       0.324072845473154      -0.553340494444305     
  0.423538629807358       4.144072186759130E-002 -0.320957127034810     
  0.327487004485351      -0.266242734193758       0.216091630068718     
 -0.110849360356259       3.935526292851523E-002 -5.472703593007280E-002
 -0.342888834112958       8.678828178915634E-003  0.155055381923924     
  0.401518029548415       4.433952363212165E-002  4.929262171924457E-002
 -0.606695068063168       8.098427359997232E-002  0.242266477273261     
  0.107460372576188      -0.400283111703933      -0.172831614336787     
  0.203985139706955      -1.452919066330330E-002 -0.113750478530262     
  0.283259172902571      -0.140043654407426      -0.240754398471097     
 -5.626109806887476E-002  0.440658345008494      -0.336533662983760     
  0.408245230565152      -0.342936097589375      -0.166123507000476     
 -0.544614679684091      -0.491574869357241       0.436758494267253     
  5.873233880540603E-002 -0.303630963044095       0.148205541696974     
 -0.192202099023938       0.162713965332157       0.259976748037921     
 -0.266878500178203      -0.157053666858245      -0.240336671688825     
 -0.131274015428629       0.119635905231849       7.056366875701756E-003
 -0.176476584489936       7.487387441259730E-002  0.338903086438546     
  0.239062169475425       0.112809183302151      -5.177433533122344E-002
  1.232676821603491E-003 -0.147594309644387       0.404598238835255     
  0.292724212553574      -0.267669899693006      -5.879712572399266E-002
 -0.203481319276038      -4.159205689585581E-002 -0.127894774922312     
  0.181876495141591       0.334780394109727      -3.032047499918064E-002
  0.577887265566820       0.253394373602129      -0.204995147603603     
 -0.539089115822653       0.301787085805695      -0.230395144174157     
  0.169519455786265      -0.819974170386466       0.196792262767381     
 -0.576281072891295      -0.279334144963926       0.442601287424379     
 -5.774929730623499E-002  0.102138659167638       0.446101549588704     
 -1.775777682942323E-002  0.453697463452577       3.872120429309314E-002
  0.377328360429713      -0.109320572756640       0.112389805388545     
 -0.448712631809330       0.421276419571284      -0.294695581933392     
 -3.305901168564403E-002 -0.248671011585200      -0.104224017680760     
  0.235738140047260       0.113370079591912      -0.459691175403393     
  0.303745933556145       0.287035581972565       0.562956719456089     
 -7.056556490734488E-002  0.133941832917588       0.148342794891095     
 -0.688614406758740      -0.326341926604612      -0.226415637331173     
 -9.091258588808721E-002 -0.111228710451932       0.162065704402279     
  2.524740073556948E-002  0.548225230959203      -6.122898453534577E-002
  0.362426042791057       0.171132709637230       0.117101837112180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.188447701172325       -8.00647543666168       0.732796360045537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69559223848658       -1.58433076300579      -0.890486965747682     
**************************************************
     Configuration num.     46
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.583004597084877E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93807268577261      -7.027930638522158E-002  6.846666578895536E-002
  5.194598487180405E-002   8.03530592713398       2.130830650035503E-002
 -3.694770174376750E-002 -4.223823736091911E-002   7.86056840228923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.968067726888781E-002  0.141316488945206       4.227513301918171E-002
   4.11096937703941       5.164195499643488E-003  6.078120775758164E-002
  0.155141588422526        4.09095320783043       7.289139035778211E-002
   7.89364732489897        7.82968985205349        4.00301590624966     
   4.03018216428318        4.08014647392058        7.89974101919014     
   3.89096881919496        7.91677881911299        3.98485129595836     
   7.77540890317095        3.87378417353422        4.02782140300392     
   3.91114890179642        3.81067065027049        3.97619581849485     
   1.96895302954949        2.00253380524554        1.99240580199774     
   5.92740342404188        1.96195752644433        2.02485156056506     
   1.99998304680627        6.00343746555456        1.99834055871972     
   5.99298349751611        5.96771402593968        2.03400966787389     
   1.93031064659220        1.97566332402491        5.94199633360297     
   5.95470202575853        1.93908770301923        5.95660853998353     
   2.00538397124461        6.00386285650224        5.90378631534591     
   6.01357463286931        5.93782584885583        5.94930218002365     
   2.29130225368718        1.58987269807093       0.130753023159448     
   1.77674249534702       5.770576101297691E-002   2.37308213523766     
   7.90118057684185        2.11656645146100        1.65235802912915     
   5.44324761342890        2.16851612748012        7.89452850195093     
   6.19828531002957        7.88306609283760        1.60976711352346     
   3.96902032082018        1.82711393904951        2.44777238562928     
   1.62932234982362        6.25824941041912       6.130079044418078E-002
   2.16251969148521        3.88932281817185        1.60086015276057     
  5.876904610471076E-002   5.75817331990298        2.37458277972043     
   6.32773654976336        5.48312590849970       0.132010194244350     
   5.67873649975703        4.10221625573124        2.40493660114587     
   3.98995811959046        6.22965305842445        1.54767547635935     
   1.68682402724921        2.39614269157359        3.86113392222711     
   1.72272105577263      -1.715917883920091E-003   5.56467732750500     
   7.84041335198144        2.21326487765227        6.34096183618140     
   6.41128038636835        1.63513204633762        4.04584987073054     
   6.21018888818191        7.90298234406438        6.36277896940801     
   3.99544692282933        1.65371423327946        5.63075559066813     
   2.39646037164657        5.67457500616899        3.88610182046847     
   2.21812812566913        3.88079828095681        6.22146289647856     
  0.128824652120992        5.81646342927195        5.56300855514588     
   5.76152809274099        6.45255483712647        3.93875958840111     
   5.74821148009530        3.95651725010968        5.56165273357186     
   3.91693102239055        6.16646101528923        6.24613067665749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.579075165741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.354999609471470      -0.145273480839558      -0.397779109835210     
 -9.702672713367813E-002  0.356011206298132      -0.651085192263651     
  0.523815235470810       9.045951469250534E-002 -0.311914958119130     
  0.323080996746737      -0.274142936184356       0.220247389012923     
 -0.180752881244249       0.115812477008280      -5.217921733045357E-002
 -0.371097599369656       4.479337760040022E-002  0.217015739141510     
  0.436789769172662      -4.811696111436458E-002  5.598987209002261E-002
 -0.670503409775441      -6.294022980729546E-004  0.288498009368872     
  0.125862805322690      -0.305992779546807       0.105003453020795     
  0.114929554557777      -1.320464795220882E-002  3.301135998414484E-002
  0.281592829820941      -0.105806990728963      -0.233883351415638     
 -0.121710688474976       0.188925060030941      -0.204074313584238     
  0.441776767063527      -0.380670557878987      -0.253337945679911     
 -0.602813599271506      -0.450197282502994       0.351014643843410     
  9.606806371965308E-002 -0.362798883657509       0.135083770012025     
 -0.277973201835870       0.149706343428139       0.278522153388698     
 -0.288523411380603      -0.166912455724282      -0.188021176572437     
 -4.975799957857807E-002  9.189197593547198E-002 -0.134288173447970     
 -8.987261876137302E-002 -4.222481226037453E-002  0.262101399992652     
  0.302557183157792       9.217295489325961E-002 -9.689674177421870E-002
  4.429758269420599E-002  5.726170923837889E-002  0.354893880976324     
  0.179074135808785      -0.288594646405698      -0.209471010115809     
 -0.211112490938458       8.020601056468267E-002 -7.538087448261217E-002
  0.300463103772475       0.266779275182761      -2.118082067601787E-002
  0.507600545284767       0.215954826170315      -0.182660838644832     
 -0.583839762945024       0.313630423631920      -0.194368243404152     
  0.343954124768763      -0.581173501874087       9.931078573743765E-003
 -0.798137832833130      -0.368320767095031       0.571712882309023     
 -0.113418985045126       0.121092204447298       0.262590623975733     
 -2.414779458903535E-002  0.634676376132418       0.113338472535138     
  0.193063260578643      -0.295137390398178       6.198967526288495E-002
 -0.432379898423169       0.405658172657136      -0.207101157766048     
  0.104437560478906      -0.266633786297926      -0.104724313201424     
  0.279491521345934       0.169400086167347      -0.363259533794123     
  0.321729912062515       0.288201082698107       0.426944164931483     
  1.885237527354162E-002  0.121885229159584       0.150095706901519     
 -0.459058990306522      -0.269284271992962      -0.160961992509115     
 -5.322784555064245E-002 -8.738528846156392E-002 -1.012905593914177E-002
  5.349023499717448E-003  0.582719321297686       0.102514446275846     
  0.137724755081112       5.625813686811083E-002  5.735404652945525E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.180500408096938       -5.88838224680890        4.47116192371652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.01764144836280       -2.32316179748765      -0.634055206188062     
**************************************************
     Configuration num.     47
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.583004597084877E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93706637956717      -7.432762576859757E-002  6.933741225053670E-002
  5.193014258422503E-002   8.03133334175040       1.918884800571953E-002
 -3.690783891617530E-002 -4.219266658129409E-002   7.85208764521309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.716860195681745E-002  0.137585842939350       3.930424139267311E-002
   4.10558046130933       2.634760596301446E-003  6.350140898724330E-002
  0.149814198580575        4.08474365156801       6.966080356644215E-002
   7.89360494096405        7.82322899036894        3.99714087865612     
   4.03072993682512        4.07445767597982        7.88664812618651     
   3.89472536484351        7.91358757787490        3.97858262781533     
   7.77509954556381        3.87317415979151        4.01810100388312     
   3.91119998313958        3.81256470892846        3.97111878033277     
   1.96651737871665        1.99845704351680        1.98497619145240     
   5.92991986363517        1.96050778036125        2.01592151974620     
   2.00498148155951        5.99686457829211        1.99469592889853     
   5.99737114318617        5.96567235124258        2.02764433407012     
   1.93145968536836        1.97508617240348        5.93722066330692     
   5.95764170449527        1.93177998840188        5.95398299497652     
   2.00136483105054        6.00087724164520        5.89886556115428     
   6.01711335439878        5.93389485900743        5.94187351028957     
   2.29040596015965        1.58670072165382       0.127925767585069     
   1.76532584565642       5.673936978967491E-002   2.37554199612318     
   7.90786445230740        2.12140613115832        1.67182754581027     
   5.45168237403621        2.17473340197907        7.85967961899149     
   6.19959219303991        7.86866051810108        1.62104255133040     
   3.96271902181868        1.82315436282560        2.45202608319663     
   1.62349916688133        6.24144565037802       5.151504247427693E-002
   2.15071192138214        3.89721218293286        1.60127505035025     
  6.571935123980582E-002   5.76973049371390        2.36471784367196     
   6.32788370282007        5.48094037910836       0.126688585769975     
   5.66676719531467        4.07504091181019        2.41006341107157     
   4.00204517851181        6.22315006830816        1.53540050620693     
   1.69029237746921        2.39102836336278        3.86738304899459     
   1.71784034149295      -8.983874607190507E-003   5.56335998278581     
   7.86099518559204        2.22663288966665        6.34513359439173     
   6.40389286745063        1.62895435968376        4.06169938360991     
   6.19438131638126        7.90035924212077        6.36526351340631     
   3.98830092025386        1.64743513949921        5.60668077611038     
   2.39771152298533        5.68105586615690        3.89805062089032     
   2.20991817958037        3.88601233191296        6.22010318104601     
  0.104228415041753        5.80899417753296        5.54516695321592     
   5.75392501243325        6.43766328320636        3.94299052011325     
   5.75593951890891        3.95343132356959        5.52755359156018     
   3.93322371341886        6.17515075144199        6.25212494372752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.582613681057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.384849501785520      -0.144719524843870      -0.336442244552096     
 -5.337565393617386E-002  0.370754220388426      -0.686666790299166     
  0.579213313142698       0.129550696459351      -0.272992021592816     
  0.286560526384183      -0.243312937081126       0.212669997201919     
 -0.231275421992075       0.186124594163201      -2.585340830477030E-002
 -0.377307731666965       7.525783444858297E-002  0.233348494946438     
  0.431565390228402      -0.157950853370050       4.709959166577934E-002
 -0.694868342959229      -9.745447974768902E-002  0.288831026661968     
  0.147537477279855      -0.176874455424842       0.352158970913031     
  2.310079531150625E-002 -1.420124811811848E-002  0.152194785371477     
  0.259279117791436      -6.555754470897160E-002 -0.198971553288003     
 -0.183256803095357      -9.912655786614982E-002 -4.089011932567112E-002
  0.459385749644849      -0.358232250491722      -0.320918107675250     
 -0.578577751838918      -0.347550634109489       0.192072625875539     
  0.106389427452289      -0.387389565567394       0.122296663792541     
 -0.398466664239136       0.116897833320674       0.268297348489731     
 -0.277528561206727      -0.156508530647876      -0.109762895377647     
  2.507361760419383E-002  6.873939401987894E-002 -0.247375623755743     
  1.481841333571722E-002 -0.130658352031353       0.155739673735676     
  0.313508323875241       5.992876105820558E-002 -0.171651624943150     
  8.120366519885396E-002  0.271734486085781       0.271667249553140     
  3.701601878949243E-002 -0.306722047879269      -0.333878639756020     
 -0.194054721065574       0.184899621355286      -7.279885241866753E-002
  0.385811709089857       0.136958106851936      -1.118023652366566E-002
  0.409364662042850       0.168656516170583      -0.156903889893203     
 -0.574821140725999       0.294308190823284      -0.138463758953911     
  0.508040095448268      -0.262774260374044      -0.190743750474126     
 -0.936430912954354      -0.407854952032095       0.637779966070122     
 -0.152061109333188       0.132435987030912       6.922458125232472E-002
 -5.029361755708922E-002  0.740263214143144       0.163456724214048     
 -2.772728062706436E-002 -0.468332859984652      -1.402186995592918E-003
 -0.352427319348357       0.334797154233728      -2.890101426925014E-002
  0.227069176579242      -0.249754607383787      -0.102170828300550     
  0.271868418260108       0.228486491645212      -0.218728411185353     
  0.296209473106734       0.282107550099435       0.309201032340104     
  0.100732511145114       3.332254497471687E-002  0.138244483892172     
 -0.133553840772516      -0.170894036261819      -7.393185129296895E-002
 -1.220570943287416E-002 -6.241524399611408E-002 -0.175425223402024     
 -2.357475757182902E-002  0.541445424272225       0.287171477807475     
 -8.142366239515830E-002 -5.906113291690564E-002  5.781948365210398E-005
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.09959035002856       -5.01404403394824        7.70461547905846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10187751957688       -2.89603122679842      -0.278028634214121     
**************************************************
     Configuration num.     48
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.583004597084877E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93656978569117      -7.913175551190155E-002  6.980716302463219E-002
  5.192225979479687E-002   8.02808527246541       1.636921049902939E-002
 -3.687062146306556E-002 -4.215011996691425E-002   7.84416968761062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.541247448919766E-002  0.133808764864474       3.543004587495076E-002
   4.10045370413439       2.492562352316102E-004  6.499085235090174E-002
  0.145611590016680        4.07907270013077       6.576579231569520E-002
   7.89374828469344        7.81657984142908        3.99055066423706     
   4.03132392133507        4.06849793524531        7.87354240055970     
   3.89786680479163        7.91039713884420        3.97178023348696     
   7.77618480493672        3.87107441898497        4.00850736579464     
   3.91019983748727        3.81451379671889        3.96612419506349     
   1.96456000549513        1.99414544739303        1.97915987203056     
   5.93261583300637        1.95809355578418        2.00723211575117     
   2.01162179355320        5.98975308736291        1.98939373130279     
   6.00111648771537        5.96268593837024        2.01987006664997     
   1.93591964139157        1.97281127418468        5.93092498949952     
   5.95790541154761        1.92352475361699        5.95122736555821     
   1.99755605531551        5.99770184931448        5.89433915516292     
   6.02051149060965        5.93049905594389        5.93524823496344     
   2.28412103465115        1.57811156488677       0.117652085283228     
   1.75397648442779       5.349739989277400E-002   2.37199301782355     
   7.90927779707612        2.12427056272723        1.69170247908051     
   5.46504663128585        2.18159609698983        7.82507344064957     
   6.20192510844661        7.85634832855622        1.63546430089856     
   3.96133827848444        1.81422288678226        2.45281504229809     
   1.61559166548909        6.22795651869956       4.264160438455828E-002
   2.14701470290500        3.90913402896394        1.60125467028722     
  7.275818219850963E-002   5.78403686856409        2.35179674212961     
   6.32117269973535        5.48136842209364       0.116602493954437     
   5.66080887270610        4.04540951384132        2.41239627358771     
   4.00788894801463        6.21043226377411        1.53201809339623     
   1.69234707339101        2.39017838148908        3.87855274904094     
   1.71235574204081      -5.721678309327931E-003   5.56602907405484     
   7.88371326277085        2.23437252850825        6.34803937401432     
   6.39429939627874        1.62649420996743        4.07236474211766     
   6.18068163240070        7.89501426592831        6.36681239281048     
   3.98303304830194        1.64301109021266        5.58186854929326     
   2.40346995180884        5.69263847290494        3.91090059122046     
   2.20441438554415        3.89468154164637        6.22057256799066     
  7.533864923502309E-002   5.80142531431854        5.52745739426490     
   5.74753206234140        6.42193388547499        3.94675353125653     
   5.76515502978949        3.95534058094300        5.49551193146575     
   3.94952025026156        6.18267819855167        6.25708296195936     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.584509897912     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437105035070455      -0.138353609159969      -0.270579991751628     
 -2.756330671657401E-002  0.337446434788331      -0.669779950062907     
  0.604452399892243       0.176389629598246      -0.245040364423816     
  0.244672964370158      -0.192896456066255       0.193830777617375     
 -0.272546882607885       0.261167548234623      -7.631267025142226E-003
 -0.372240070167561       6.920356094730008E-002  0.238960976266560     
  0.397129176785375      -0.248671216617827       3.663052896006842E-002
 -0.690450289371094      -0.164584386978579       0.276454665013920     
  0.167822639314787      -6.498971679241462E-002  0.514959990875641     
 -5.836963379285794E-002 -3.143754732670186E-002  0.250153079287227     
  0.198762795102889      -4.531539065150220E-003 -0.139897198139522     
 -0.241008964223039      -0.342010603793086       0.118733746291401     
  0.431915969594218      -0.266279380415940      -0.345623431212747     
 -0.462854045635175      -0.219925121192216      -1.744477549362608E-002
  9.589208625224427E-002 -0.367377179409139       0.110954362199863     
 -0.538036719488801       8.527085906771283E-002  0.233046556703261     
 -0.240174329375113      -0.112947462961034       7.392081101324779E-002
  9.561793381821551E-002  7.258574942105256E-002 -0.307617867189464     
  6.323317578078065E-002 -0.178006566265346       5.209949393013334E-002
  0.267211769112205       1.937123446956726E-002 -1.254614547851307E-002
  8.313618327326525E-002  0.457330029327960       0.173596703127278     
 -3.154981547640381E-002 -0.299452264709696      -0.445993975068706     
 -0.165485794611429       0.270509349792965      -5.932845355189394E-002
  0.414259307442091      -4.914060195978476E-002  1.014026855063976E-002
  0.328286537071002       9.703085559928519E-002 -0.116133631387331     
 -0.517773029179341       0.246472463589143      -8.024907731484769E-002
  0.628862625159267       2.644206831649803E-002 -0.367268085246290     
 -0.996431834701589      -0.371819310015771       0.627815342705048     
 -0.147437123479707       0.120176861899847      -0.186876800686438     
 -7.999969240960517E-002  0.698946023261020       0.168954641799221     
 -0.271589526546409      -0.598125866611789      -6.482309680450217E-002
 -0.246636712136001       0.228379770418834       8.091381738257995E-003
  0.313718783401671      -0.237262164292165      -0.118611056097646     
  0.254975785005654       0.286065120113023      -6.350364852779923E-002
  0.244090478812657       0.260819684963196       0.151153540877930     
  0.175876341792396      -8.855263253387391E-002  0.121980193022436     
  0.218470208319618      -5.876636367073144E-002  8.902764627192947E-003
  2.005716775198291E-002 -3.436921878227505E-002 -0.290582159881249     
 -6.531613034666382E-002  0.478936671179303       0.466866659786224     
 -0.245475371145875      -0.144337951154199      -3.641306230853415E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.91086329477364       -4.05667059342440        11.7422891330307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.03242725590931       -2.82203944549364      -0.409802578352428     
**************************************************
     Configuration num.     49
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.583004597084877E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93648917865350      -8.467026307657162E-002  7.009229683054929E-002
  5.191224251301269E-002   8.02492299449798       1.412617219503111E-002
 -3.683444032581323E-002 -4.210875805829126E-002   7.83647220466003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.420521883150571E-002  0.129348233969582       3.093839894844755E-002
   4.09577834063910      -1.808745300796130E-003  6.519566929689033E-002
  0.142460020311736        4.07324657134005       6.112241483474819E-002
   7.89477190242180        7.80879218340653        3.98436662894864     
   4.03183289078458        4.06211050890155        7.86078413078734     
   3.90053245107140        7.90710629698547        3.96610517063187     
   7.77774198995751        3.86662065906701        3.99920730828945     
   3.90856292309153        3.81572257069893        3.96203990114432     
   1.96319149053944        1.98906000067990        1.97637792492193     
   5.93546574601790        1.95445609582637        1.99974599028830     
   2.01871442473576        5.98215567567909        1.98334237850583     
   6.00400822040861        5.95735639301433        2.01309677122744     
   1.94314340427261        1.96983405630031        5.92352588483511     
   5.95623567933492        1.91489575903868        5.94853120767718     
   1.99331485400917        5.99217967382362        5.89076045664261     
   6.02235534327525        5.92703186921100        5.92949915546063     
   2.27368466401695        1.56626733343829       0.102717888290850     
   1.74477229718572       4.955941349281461E-002   2.36363848698577     
   7.90423620199006        2.12413859132357        1.71017296974431     
   5.48075942268770        2.18825909680070        7.79338968945122     
   6.20699504753313        7.84873179059506        1.65205759910075     
   3.96543875653991        1.79940666918003        2.44884935497638     
   1.60577378241999        6.21873213344626       3.664892049511267E-002
   2.14973315031229        3.92363646689123        1.60396500740939     
  7.847082985212686E-002   5.80058642047468        2.33896432071545     
   6.30664130053057        5.48265989570496       0.105094340597338     
   5.66106390393881        4.01734746081469        2.41059497722955     
   4.00735325090345        6.19225656351504        1.53852632315802     
   1.69423458902623        2.39261894737921        3.89139444064887     
   1.70600903023419       5.892359785684247E-003   5.57268777057348     
   7.90547634931533        2.23401819762661        6.34784911333400     
   6.38299296785692        1.62670040858274        4.07836584575347     
   6.17103454576266        7.88649135553126        6.36790027260451     
   3.97864980088516        1.64230684809412        5.55884740965162     
   2.41080436593171        5.70710533880853        3.92428711062575     
   2.20266580916119        3.90448271576845        6.22249083447091     
  4.601945555138614E-002   5.79308013653444        5.51211670141907     
   5.74289643765626        6.40618433906150        3.95046783038969     
   5.77491399339596        3.96108812480510        5.46995586051957     
   3.96570386726325        6.18660812299480        6.26213865531475     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.573905815814     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.489971853811970      -0.110356699050992      -0.211024484775914     
 -1.082633937519886E-002  0.270150353029976      -0.601688506440678     
  0.582653338175547       0.218106943178144      -0.219290925961902     
  0.191636295394006      -0.125483393300663       0.173600479681012     
 -0.290038839797223       0.327898378903566       1.515885222035621E-002
 -0.352752237588405       3.529710998677500E-002  0.228342214662914     
  0.344525769092111      -0.311146673630842       2.662114658328869E-002
 -0.648426160544832      -0.198955954683371       0.240406637029521     
  0.184553664461246       3.276236213435681E-002  0.551768152147054     
 -0.128659734876151      -6.049904532703707E-002  0.323836300864329     
  0.105954550346286       8.001300555329588E-002 -5.278023487249648E-002
 -0.287124776634111      -0.471216689459392       0.239400805910131     
  0.360754266918940      -0.149055410424853      -0.329740417823264     
 -0.295452860754884      -9.660569992721327E-002 -0.269387580165190     
  9.917926548964617E-002 -0.284148612993195       0.106232078907332     
 -0.681178119299711       5.392801686051239E-002  0.189436239136772     
 -0.180492280338656      -4.515882534610756E-002  0.295134618538605     
  0.152118228747062       6.826313384624756E-002 -0.309526308346910     
  6.410083167076032E-002 -0.173190295762259      -4.214006997047653E-002
  0.174437714668213      -1.698561090661143E-002  0.292757710194486     
  3.568709871635965E-002  0.553926437686412       7.439564375272470E-002
 -1.563515516581106E-002 -0.259506611283056      -0.519531774461018     
 -0.123516643609613       0.315961565783470      -7.166442231162135E-002
  0.387545516440795      -0.261342367354510       1.800301955389235E-002
  0.285142020730483      -2.527941243608119E-003 -6.900426799625861E-002
 -0.401630728572534       0.171502388892842      -2.295205955483358E-002
  0.685134794768714       0.241937246364823      -0.477285913414524     
 -0.991790571368010      -0.264086793330156       0.552734988958515     
 -0.116773658967552       9.532745105607060E-002 -0.413863426124744     
 -9.615976420456135E-002  0.552080490896782       0.127800568324333     
 -0.512821028709657      -0.654261254701324      -0.104527721731026     
 -0.122982456942561       0.106592162149245      -4.437463959872552E-002
  0.355102706403568      -0.251956431136196      -0.144870042754745     
  0.265428828118333       0.326946748714133       8.251784296130305E-002
  0.185457210502226       0.222428215373133       7.428835803573254E-004
  0.225281127979745      -0.239869182051798       0.100993688106567     
  0.557924577791622       4.902010541736521E-002  8.186653577753361E-002
  3.906390467992284E-002 -4.685388632938639E-003 -0.358581334455678     
 -0.125396850916067       0.427392885859701       0.601144626481231     
 -0.382501585521683      -0.195253720842501      -6.093069080780400E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.99900241922997       -4.09001421623654        14.8106849973549     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.76749489268536       -2.47867194425253      -0.665115888141403     
**************************************************
     Configuration num.     50
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.583004597084877E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93661516625228      -9.018318380256994E-002  7.040169584687733E-002
  5.189855868184767E-002   8.02150650387022       1.231608981837349E-002
 -3.680034940193373E-002 -4.206978566036553E-002   7.82921941148482     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.341685480286763E-002  0.124213960645111       2.564466774096598E-002
   4.09105778397731      -3.350597751329073E-003  6.385105730414764E-002
  0.140573875748662        4.06755232683382       5.606061640604314E-002
   7.89641704000094        7.80098915380637        3.97906264524900     
   4.03230188148743        4.05586658239602        7.84863289624884     
   3.90304341967461        7.90404129790666        3.96136099400978     
   7.77964515906974        3.86147164464088        3.99099620908114     
   3.90586082922282        3.81622794390272        3.95852914903434     
   1.96286077929344        1.98432078864674        1.97643439921772     
   5.93772147732585        1.95003182076883        1.99492699510294     
   2.02556838070912        5.97498547352883        1.97694547101681     
   6.00608683772872        5.94989407444664        2.00755337490581     
   1.95193943460491        1.96731537882537        5.91536907702102     
   5.95379115606308        1.90595466190530        5.94474530590091     
   1.98919412922284        5.98464482923776        5.88857239255566     
   6.02113298909216        5.92433390056689        5.92600303805767     
   2.26001879605670        1.55296308124343       8.563987583014249E-002
   1.73941645880825       4.431958300750066E-002   2.34951151655612     
   7.89346555531127        2.12144800017740        1.72645941237966     
   5.49605357879738        2.19480165565978        7.76753964276312     
   6.21293982435211        7.84855040484035        1.66971576272047     
   3.97401847619103        1.78058938726216        2.43803035759658     
   1.59437563125006        6.21345307201731       3.288695954539498E-002
   2.15767915750881        3.93776486934879        1.60906562106414     
  8.305259070978849E-002   5.81607828787285        2.32696316306359     
   6.28561725764396        5.48449599902301       9.058757123497203E-002
   5.66858183030261        3.99384209687189        2.40216410240103     
   3.99919603825275        6.16987809381089        1.55145959560136     
   1.69465592635632        2.39705054754372        3.90490153119993     
   1.69952340283030       2.134878001425857E-002   5.58058651109701     
 -1.241416590144350E-002   2.31578334748337        6.27524936327724     
   6.37228822655161        1.62967654879670        4.08154096069746     
   6.16705570138105        7.87414502726391        6.36728490696880     
   3.97489466747452        1.64469409414958        5.53871158577214     
   2.42114135780337        5.72421029873285        3.93885693963602     
   2.20461230010098        3.91462557136350        6.22382191021510     
  1.912282412127980E-002   5.78677353766009        5.49844658275490     
   5.74051514749412        6.39094240192253        3.95355605248903     
   5.78205068839109        3.97038023250719        5.45379838054868     
   3.98146101796355        6.18753328113683        6.26627339548938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.559253996311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.536568988003969      -5.105807652770117E-002 -0.145557301962136     
 -1.662457515953109E-003  0.195944648751303      -0.495546223433990     
  0.511467376790366       0.235805552766030      -0.193057117463780     
  0.146261587198660      -6.880198747565135E-002  0.143715383408181     
 -0.274534649047469       0.375990303436989       4.118507560910908E-002
 -0.323399827796895      -3.016950694101357E-002  0.200382245167491     
  0.272130550495129      -0.342089153849030       2.384511091399934E-002
 -0.559361375797374      -0.198226983794462       0.181856407170335     
  0.176100147611059       8.272026668114477E-002  0.474557628069380     
 -0.173753110747044      -9.153210529928917E-002  0.379608019414911     
  3.341824070650109E-003  0.179375346049837       5.375647452906480E-002
 -0.321818312429852      -0.470651634804120       0.296418206580173     
  0.253736500581591      -4.329454621190804E-002 -0.276670826068882     
 -0.126343227449979       2.045641842251492E-002 -0.474707340720290     
  0.107261168351436      -0.146811316210216       9.849882824012697E-002
 -0.785310075056355       1.098459472372337E-002  0.109060117064078     
 -0.100684153895107       3.801044367301392E-002  0.462261722089933     
  0.187045396020797       9.485370141237466E-002 -0.249755827613623     
  3.090209473757506E-002 -0.121833083204433      -0.129894585741653     
  7.354387660139418E-002 -5.965226050490408E-002  0.599803692863258     
 -4.619766556060176E-002  0.528111552951682      -1.451400444343094E-002
  7.419874539336307E-002 -0.185361224930652      -0.536407771862125     
 -6.814729367121249E-002  0.312203851594211      -0.122547204609598     
  0.315449311518214      -0.488138351157623       1.906160612347684E-002
  0.289433118895628      -0.109098176383960      -2.123392798782641E-002
 -0.235880524241068       8.391956060745287E-002  8.518859867302907E-002
  0.658744604358424       0.362988469684204      -0.493673763212378     
 -0.910363701529010      -0.111235025441276       0.437392005510149     
 -5.959718685399396E-002  6.081720798432231E-002 -0.556092364619451     
 -8.841506898915115E-002  0.362999189524712       5.419415330726621E-002
 -0.722717787190930      -0.629702599899896      -0.119828449179346     
 -1.673681417383956E-002  3.518814438540071E-004 -0.128010160177139     
  0.345509600428467      -0.217760207585036      -0.171634872889146     
  0.302426233803572       0.348461852049054       0.200341057908268     
  0.118077944600790       0.160791154137118      -0.136291520735769     
  0.237784089266565      -0.409979335653798       7.683648071283998E-002
  0.836606232351425       0.128269845725642       0.141766462205371     
  3.908994029117477E-002  3.014599471202456E-002 -0.399156911098040     
 -0.191867557124607       0.337462888004585       0.661150871370570     
 -0.499912904519696      -0.211986405040042      -7.044924249056042E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.44959972738971       -4.23479302009413        17.3796681844731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.43355671162314       -1.85870142851042      -0.568951729116483     
**************************************************
     Configuration num.     51
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.714056476884658E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93713154954637      -9.508702573271398E-002  7.105701084525530E-002
  5.188945765947938E-002   8.01863184868923       1.027596284155344E-002
 -3.677162510354219E-002 -4.203694833419290E-002   7.82310835987237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.318974715096533E-002  0.118925679212187       1.991497319411176E-002
   4.08689903518389      -4.286551021107462E-003  6.176275925693209E-002
  0.139569855213819        4.06281551793648       5.004560157093748E-002
   7.89842995509235        7.79401114779961        3.97459566907889     
   4.03249017486443        4.05086168186564        7.83745288019862     
   3.90580678735888        7.90185282265010        3.95700383395572     
   7.78248693520101        3.85660846549801        3.98445429945468     
   3.90198232098626        3.81747816524671        3.95608868853616     
   1.96318999795910        1.97917055118755        1.97862062800089     
   5.93951068888748        1.94626515904900        1.99245395056692     
   2.03252331266771        5.96920106527206        1.97037117634582     
   6.00671433324782        5.94091888192601        2.00376168053893     
   1.96186717021978        1.96557658451190        5.90669337099558     
   5.95067582442715        1.89748456173461        5.93996232048908     
   1.98564325495132        5.97721811146802        5.88744306277763     
   6.01640907574102        5.92316478035422        5.92473215844412     
   2.24311717451151        1.53945015924395       6.862990609380808E-002
   1.73761985211881       3.761067300696058E-002   2.33351373993785     
   7.87916643936372        2.11888192972468        1.74129111915153     
   5.51046742683328        2.20187407349613        7.75209112907322     
   6.22021364257694        7.85791589586311        1.68757272596393     
   3.98886487857500        1.75769527617295        2.42011327109644     
   1.58385060572727        6.21268987432919       2.588103668017384E-002
   2.17178162570569        3.94997048457177        1.61628053993863     
  8.632978998626618E-002   5.82991862175939        2.31370970267553     
   6.26008798652370        5.48726821850366       7.491586945393319E-002
   5.68573539649934        3.97673025897763        2.38625122263770     
   3.98393671946723        6.14565296151327        1.57065388007773     
   1.69478949631156        2.40274135906079        3.91602197214826     
   1.69144787110689       3.818954076644598E-002   5.59068253930214     
 -1.947631168932501E-004   2.30380694118022        6.26962276945732     
   6.36264933320842        1.63242678119200        4.08147260275056     
   6.16942842286261        7.86030968452579        6.36615599060773     
   3.97157500336072        1.65270186331744        5.52216930558501     
   2.43190964668596        5.74454044186887        3.95172793022420     
   2.21070376784505        3.92254880522447        6.22544071824881     
   7.93513949452320        5.68670674577768        5.55813590951229     
   5.74032243292413        6.37671516909906        3.95698487696819     
   5.78647462986812        3.98504449878612        5.44747666402881     
   3.99608048723340        6.18624919802038        6.26999105732352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.561120269405     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589332135601931       5.261187731326640E-002 -6.069744042911522E-002
 -1.942149267263555E-002  0.167822035876185      -0.343226395785695     
  0.424409749864434       0.187977358116117      -0.150462314942654     
  0.131618857270808      -8.194134499637610E-003  9.511843149355199E-002
 -0.245428682216058       0.368263075132333       8.983883287949304E-002
 -0.303917730817929      -7.186649587467285E-002  0.144054258460728     
  0.201311001615736      -0.370042724396281       2.682536461034201E-003
 -0.445756385373586      -0.187559052582750       7.708124064936944E-002
  0.164990182821040       0.114834523508437       0.331661800238436     
 -0.179167529952486      -0.133457981242873       0.423555055647599     
 -0.136648910151474       0.271555246523213       0.143574866524937     
 -0.329320477018060      -0.348637857585933       0.293498300409155     
  9.986808547701201E-002  3.284637448437195E-002 -0.187240422264722     
  2.493776357819935E-002  0.128538371905525      -0.569797700926729     
  0.114479199300604       8.712145254861615E-003  8.215575350336400E-002
 -0.796119487649300      -3.539339283542817E-002  5.744798039002724E-003
  1.264030010488971E-002  0.101939182029413       0.455238364232622     
  0.204002819597648       0.172284226198594      -0.155433467700978     
 -8.904694988437092E-002 -2.680439245669557E-002 -0.232055110995495     
 -1.592854771044752E-002 -0.110219898364781       0.792169908942204     
 -0.155431989195664       0.344241282628824      -8.192762807607973E-002
  0.246982274932157      -9.236969040075395E-002 -0.490022161467184     
 -4.086450028821457E-003  0.257558109013659      -0.182839143678260     
  0.210254493795393      -0.725679573108730       8.038115879620847E-003
  0.334130664013383      -0.208874481519429       2.466596588536521E-002
 -5.686400656867566E-002  2.163553749319694E-002  0.141976215283857     
  0.536531187932090       0.418024322792489      -0.406546761953012     
 -0.732071030503625       6.661031557910560E-002  0.292112791929295     
  1.200235800881025E-002  3.711109371404173E-002 -0.493840419529402     
 -4.635346924697342E-002  0.163798907651410      -5.845232859185762E-002
 -0.877756673480565      -0.517217139092233      -0.106241403464403     
  5.508984424961167E-002 -6.142219085352605E-002 -0.214849526220953     
  0.272206752052933      -0.161901047355740      -0.208738696429568     
  0.375563480144028       0.334466047313998       0.277843040603607     
  5.967668938022096E-002  7.423817054605039E-002 -0.178886378412017     
  0.211624050394559      -0.554810468720082       4.158485812139903E-002
  0.952408152789843       0.187960374547275       0.196692066664137     
  3.000723507832201E-002  5.540429184538900E-002 -0.342349445917141     
 -0.259828884391085       0.205360858544850       0.643750211052629     
 -0.559121699026043      -0.200705375466651      -8.491803206848339E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8499565861252       -5.08927488184713        18.6942531477058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.27303120188647      -0.351537568233089       3.770391492321240E-002
**************************************************
     Configuration num.     52
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.714056476884658E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93725215133752      -0.100097101532696       7.252349830880322E-002
  5.188621817472739E-002   8.01612572130714       7.491116260004434E-003
 -3.674631906065587E-002 -4.200801872299794E-002   7.81772453701724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.445417725799204E-002  0.114031824838317       1.423359778761476E-002
   4.08275009872772      -4.967124099505544E-003  5.963765811524833E-002
  0.139501485007522        4.05927901699833       4.280805588260313E-002
   7.90033620125561        7.78667369002098        3.97073921935952     
   4.03249141584320        4.04690406434455        7.82661897484363     
   3.90834187421888        7.90010188859129        3.95283941613936     
   7.78524619215972        3.85129315432581        3.97862647439887     
   3.89717705031463        3.81837403330616        3.95419217448123     
   1.96472673070856        1.97441928826151        1.98265138972622     
   5.94091980319502        1.94263808630502        1.99189744772810     
   2.03800333985502        5.96466608317489        1.96351882159022     
   6.00580857268820        5.93070385828073        2.00090494190306     
   1.97238409541682        1.96433901889225        5.89898406435290     
   5.94736129311764        1.88941815276258        5.93394983934721     
   1.98202462022597        5.97028994219562        5.88666176180857     
   6.00800930379613        5.92180433536026        5.92394061183884     
   2.22556332236994        1.52695343819516       5.253251766616736E-002
   1.74028166426963       3.100486637479175E-002   2.31581863451904     
   7.86322596812135        2.11666599962725        1.75222077552402     
   5.52253265404240        2.20732945317260        7.74906074097821     
   6.22496981630993        7.87279789657587        1.70421368939711     
   4.00808251622942        1.73178856166738        2.39624856607839     
   1.53816355718388        6.17403533683941        7.83269284199411     
   2.18842090223273        3.95630141353590        1.62303258540910     
  8.879204260992621E-002   5.84030506720208        2.30063950624923     
   6.19507719285165        5.44688072884224        7.87691598155094     
   5.70981014766638        3.96580860945406        2.36276506966871     
   3.96367488195284        6.12256022368160        1.59534819351049     
   1.69500135608006        2.40897531071714        3.92524565081546     
   1.68258268852280       5.314407218709236E-002   5.59987527118281     
  3.687192822529103E-003   2.28385086773307        6.26143130945102     
   6.35288399710886        1.63405745979857        4.07913740630706     
   6.17472655255582        7.84500715778117        6.36421482647315     
   3.97030707539361        1.66395228154329        5.51210090678864     
   2.44262845836312        5.76525794086714        3.96183494703017     
   2.21966882440699        3.92575626326264        6.22677835600596     
   7.92220775108657        5.67841680686489        5.54965757328534     
   5.74169360833313        6.36527978895783        3.95981044362691     
   5.78680521969514        4.00278354564526        5.45058169327979     
   4.00724547970389        6.18241550953507        6.27243299652825     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.576836032182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.573143806825821       0.160762003229126       4.233789408767217E-004
 -6.498563166770717E-003  0.151416069763975      -0.197986613210689     
  0.288806909440571       0.116718520989979      -0.136520107479934     
  9.064559650411518E-002  2.642226125824650E-002  6.706017615473341E-002
 -0.151273391696028       0.330871446700974       0.132289102925941     
 -0.255543443100564      -0.140105917021604       0.102777747907322     
  9.512780345881314E-002 -0.358384869701110       5.207028015282238E-003
 -0.289195013412608      -0.127074262586779      -1.385837446023994E-002
  0.146563901206135       0.124687803745829       0.149077478544560     
 -0.159170611895044      -0.189005726809282       0.429380984791921     
 -0.311928913698860       0.335096123407574       0.234683246243430     
 -0.322277040829154      -0.151982850839661       0.257047143852578     
 -0.108297947851312       7.438281074810531E-002 -7.825247177941451E-002
  0.139106583325178       0.230483078604587      -0.485187072605935     
  0.135042498033038       0.155164233203603       3.186671898864665E-002
 -0.706512209895020      -6.276483076172296E-002 -0.102860928162688     
  0.131798062530983       0.173625683074665       0.503758578414933     
  0.204992243038475       0.248263563090280      -4.130653870808840E-002
 -4.730729037674545E-002  6.779429524880563E-002 -0.301132531483804     
 -8.689207826414744E-002 -0.166243604953426       0.807311721195274     
 -0.243524953034688       7.885129337688160E-002 -0.144273016080805     
  0.248797029640474       3.799472979142917E-002 -0.413011645128216     
  6.331460694963935E-002  0.152250836226615      -0.178571107331773     
  8.464370543536630E-002 -0.880265107367262       1.418981828514991E-002
  0.383815492664970      -0.289504912676680       5.696551278854559E-002
  0.130554591113964      -2.503578691832077E-002  0.187487440106918     
  0.347990537205524       0.407979724264668      -0.225284861303586     
 -0.462167214953232       0.234975999668896       0.122472866903940     
  0.104243613613392       4.816468053861435E-003 -0.477173230522553     
  2.680116946915199E-002 -2.084007713284367E-002 -0.188210675226180     
 -0.956768278753432      -0.332762428691353      -7.330913126131215E-002
  0.104347538343198      -8.437913230364924E-002 -0.319371619577644     
  0.168613827246030      -0.157209561768071      -0.241753961022329     
  0.455531109224402       0.289248263524329       0.295249045044142     
  5.313463541891438E-003 -3.765772056109623E-002 -0.191227450697528     
  0.145910086373755      -0.635364649012076      -7.875309140015318E-003
   1.00604465021096       0.211297684109758       0.231004355276342     
  7.353208674680268E-003  8.003264970108202E-002 -0.241370555465115     
 -0.321967464002009       8.643717977637690E-002  0.539321402633031     
 -0.660322689044615      -0.155677277313599      -9.459217517077580E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8923747743493       -5.46112520595828        19.0745371879615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.98418305858045       0.616435411236017       0.363047053952221     
**************************************************
     Configuration num.     53
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.714056476884658E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93800261578850      -0.105476017599237       7.400761734602215E-002
  5.188302644254926E-002   8.01391580786904       5.107259762133914E-003
 -3.672570713596131E-002 -4.198445538004086E-002   7.81333938080125     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.661839996617540E-002  0.108982639147072       8.476280516353352E-003
   4.07938219962111      -5.181713048030528E-003  5.711203130273303E-002
  0.139818415637191        4.05616007040060       3.532646076015761E-002
   7.90317584165168        7.77839381671431        3.96785858866936     
   4.03337990786905        4.04366893824102        7.81692126929692     
   3.91067381017681        7.89845935366321        3.94990738180439     
   7.78849017839267        3.84558507346338        3.97314002400382     
   3.89275227565532        3.81911615128499        3.95312562189129     
   1.96711217138089        1.97082146974918        1.98764181529199     
   5.94294034014489        1.93807962101424        1.99391142894699     
   2.04169155780667        5.96059395818792        1.95787105188830     
   6.00400665413394        5.91969704545448        1.99900884976640     
   1.98278126829167        1.96293307189451        5.89161720060455     
   5.94569738554848        1.88290097792664        5.92668678047807     
   1.97909912999438        5.96489116610507        5.88804935052183     
   5.99736879466082        5.91972458121064        5.92391642270048     
   2.20972876288155        1.51840444268085       4.003231488075736E-002
   1.74740558868731       2.521565425095730E-002   2.29728861123400     
   7.84677938586506        2.11464583753447        1.75970382879938     
   5.53283449083589        2.21008619883909        7.75700616616434     
   6.22899283608779        7.89054248796487        1.71950327877749     
   4.03185886073071        1.70525278676900        2.36640672210916     
   1.53229566875180        6.17760707209460        7.81547175097410     
   2.20628744989871        3.95346028942731        1.62990198005636     
  9.103751690904804E-002   5.84613464017443        2.28905332654046     
   6.16889264715477        5.44844383897035        7.85739888037097     
   5.73853733535557        3.95865304570546        2.33607042137867     
   3.94101507842831        6.10318961392209        1.62354644762766     
   1.69678832638900        2.41618384458159        3.93384017468472     
   1.67356495781334       6.422269390536588E-002   5.60603292757120     
  1.521264299419691E-003   2.25966869161932        6.25070604259706     
   6.34337526252052        1.63321760834991        4.07465457647943     
   6.18222369865642        7.82895087021006        6.36090368456845     
   3.97172753243995        1.67778856529553        5.50885769504123     
   2.45411979920997        5.78453082305558        3.97028860368069     
   2.23036510726306        3.92391296195684        6.22959579975464     
   7.91766526044448        5.67193888203885        5.54503964115478     
   5.74537971604686        6.35633097773916        3.96185198898002     
   5.78115978422373        4.02173283652903        5.46080544859661     
   4.01454760193667        6.17582548984867        6.27265586671344     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.580212886111     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.510466874891275       0.270062621668771       6.250736006719686E-002
  2.518598566590913E-002  0.173886137524023      -3.516049130791321E-002
  0.143597797652873       3.281711878270373E-002 -0.123304757350408     
  3.875628878152266E-002  4.805126429823166E-002  3.531264160680775E-002
 -3.904502868467146E-002  0.249874059113302       0.189931571463618     
 -0.188762634691022      -0.198982553305948       4.013848037748999E-002
 -1.899058949792834E-002 -0.327694715511330       9.679045771142239E-003
 -0.145207419782108      -4.432471259940744E-002 -0.102572122687161     
  0.130787612651037       0.102415185426130      -3.611560263421084E-002
 -0.108955019622648      -0.228310477384245       0.364233268509757     
 -0.483184598361074       0.352016489187347       0.309252609517382     
 -0.290037653552440       6.398721339795127E-002  0.205106098626691     
 -0.326104366638045       9.439733118480459E-002  5.733389768829372E-002
  0.200163680143365       0.302590404681504      -0.253887148919943     
  0.167255900526493       0.252019200605344      -6.491112759783346E-002
 -0.530298061106803      -5.556188668162159E-002 -0.206891262236508     
  0.228212855514806       0.227238255632299       0.515401028796165     
  0.176797794173657       0.315559778361150       8.057808861429025E-002
  0.125512378630886       0.142988161274755      -0.326431614594528     
 -0.118549575401373      -0.218134912899525       0.634357507743738     
 -0.290494805259614      -0.196480076834802      -0.210680670709305     
  9.028885201799076E-002  0.146928609530622      -0.265845424049709     
  0.119973129128022       3.478948221244470E-002 -9.536152845166541E-002
 -4.660963375282626E-002 -0.906074031843795       3.017773606707303E-002
  0.414249905299849      -0.344497416865984       8.029615673300854E-002
  0.299203283313630      -5.154225059900138E-002  0.128702664295158     
  0.140777670397979       0.331199059075169      -7.236106711880123E-003
 -0.105307014072291       0.366343854405559      -6.544848971432646E-002
  0.188378922740708      -3.736790339960887E-002 -0.471553448798179     
  0.123053909785962      -0.157815176513153      -0.301176037628153     
 -0.984308403200658      -0.120398315182096      -3.401979373976083E-002
  0.142202266508140      -6.845178976635122E-002 -0.398059213110829     
  5.411765185713313E-002 -0.124883535258890      -0.258382805726012     
  0.529109322069846       0.212740651242928       0.268160960425223     
 -5.626771774044909E-002 -0.151849622928024      -0.191079874865996     
  5.333567246658957E-002 -0.649122246219858      -7.158641298143754E-002
  0.922107651794324       0.197561529325416       0.247888832709559     
 -2.258071060294443E-002  9.932583440995919E-002 -1.523174592250053E-002
 -0.342488986999945      -8.509681424769368E-002  0.384907624948115     
 -0.720596414969723      -8.708477863502731E-002 -9.948108901298772E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.1649982772242       -4.77729255027084        18.9922146801810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.14011537025145        1.61866565183619       0.463554477495054     
**************************************************
     Configuration num.     54
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.714056476884658E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93852871647960      -0.111088321434593       7.513909282471938E-002
  5.187698838440848E-002   8.01154273439201       3.106961834490704E-003
 -3.671310396218457E-002 -4.197004755979000E-002   7.81065807439055     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.899014161510017E-002  0.103797729782506       2.869682399444257E-003
   4.07599825914506      -5.709950053152394E-003  5.390794625144558E-002
  0.140394253312699        4.05251971214599       2.804698546914054E-002
   7.90572371041085        7.76921237677010        3.96621779945332     
   4.03473044476332        4.04073924093356        7.80914341054486     
   3.91239337311823        7.89591871530439        3.94763304721225     
   7.79150372432831        3.83925645937482        3.96817020572953     
   3.88827868397135        3.81958142993861        3.95286874488006     
   1.97090068276595        1.96754996189962        1.99284135719880     
   5.94436968063397        1.93269717309125        1.99791343890962     
   2.04377758214378        5.95713731799158        1.95382535150203     
   6.00144083795149        5.90929416174696        1.99836065132555     
   1.99197801014767        1.96314576977092        5.88581795924469     
   5.94560261548882        1.87734817267238        5.91910409785557     
   1.97642004071844        5.96035771460121        5.89150969973915     
   5.98476334431220        5.91687923405957        5.92498496582539     
   2.19584833352609        1.51233592221016       3.221937982530292E-002
   1.75726891621215       1.905234830742261E-002   2.28127039520246     
   7.83084211518601        2.11425653056676        1.76391801814709     
   5.54027832021770        2.20994825171683        7.77307561613063     
   6.23073558239649        7.90710093973126        1.73313001973869     
   4.05881952505264        1.67952326178683        2.33341514087615     
   1.52946985808364        6.18037439216075        7.79808943659786     
   2.22334335148019        3.94004575454834        1.63704656795809     
  9.462748650467587E-002   5.84585122801656        2.28018661388296     
   6.14576146390582        5.45054535512782        7.84216338050700     
   5.77003013857702        3.95205243684594        2.30972859536628     
   3.91938210672024        6.09013522954584        1.65279220391673     
   1.70219160853685        2.42323395970743        3.94139300436027     
   1.66405933585396       6.968525787283578E-002   5.60650002734380     
 -7.407590981086017E-003   2.23464170298483        6.23786902240249     
   6.33616858518178        1.63009431590841        4.06635010801610     
   6.19125314678012        7.81105157937785        6.35530874214628     
   3.97551994505552        1.69331397430065        5.51199010138658     
   2.46613109634463        5.80191595882271        3.97768342963833     
   2.24193577493932        3.91689387484059        6.23389298342639     
   7.92114167059422        5.66365251434288        5.54400719674386     
   5.74977051758530        6.34819165188962        3.96289605334184     
   5.76821386602849        4.03868274095159        5.47793035240127     
   4.01582240071895        6.16855375561227        6.27363076271471     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.557104057363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.425705182437756       0.365336217174896       0.114868677080474     
  6.182651297953747E-002  0.213804731918563       0.117115667942370     
 -3.289017542641741E-003 -3.491567361520482E-002 -0.100349567662771     
 -2.317987001971068E-003  3.728396556271334E-002  1.276627528116245E-002
  7.511404486042188E-002  0.161246059163461       0.253008724256040     
 -0.124541509430533      -0.247210453688367      -1.852948611868816E-002
 -0.117615588395385      -0.278323568740373       1.892341312991134E-002
 -2.596802070335469E-002  5.424153216487902E-002 -0.168518119112700     
  0.107277474821563       5.266000365253547E-002 -0.204850547352476     
 -8.044459401624038E-003 -0.241762640708357       0.251457036111023     
 -0.652424711450814       0.312577699786828       0.374122940228090     
 -0.242138443892483       0.258956310414923       0.148333366993967     
 -0.529029391762862       3.846114521049385E-002  0.189319359004144     
  0.207183510110060       0.347247575879678       3.315069111804549E-002
  0.213480057902497       0.306736722600364      -0.215311254114907     
 -0.300327854727231      -4.117420417760826E-002 -0.297876780012315     
  0.288363431897796       0.256164490213970       0.503509116661555     
  0.130300660599231       0.394291392245748       0.190487097824064     
  0.352657967751283       0.184112550834110      -0.329219618159610     
 -0.112712188862541      -0.272062510230446       0.372539194359645     
 -0.284961613588603      -0.480534107693871      -0.284620354282944     
 -0.186172176190082       0.221754968429404      -7.578030180603731E-002
  0.159649201700314      -8.044079866538759E-002  5.512824784304960E-002
 -0.151038324296182      -0.793529453808256       4.169336711418543E-002
  0.414385015036396      -0.365613230941397       8.826400821269206E-002
  0.438577040104187      -6.239775918045464E-002  0.118764076279006     
 -7.047128268753881E-002  0.274182766120214       0.209827990153029     
  0.274392990465722       0.438212309946616      -0.250064363791428     
  0.248704619859108      -7.291028885073947E-002 -0.504249274229155     
  0.233128329729442      -0.195270895971942      -0.361413960950083     
 -0.959146584767685       8.491209088281400E-002  9.915516939448706E-003
  0.146431654793083      -1.649848470730938E-002 -0.439831314373414     
 -5.684621430696916E-002 -4.979540091878009E-002 -0.260944319524201     
  0.605776745667006       0.107105379474334       0.205821245940677     
 -0.118885078924783      -0.270355099352081      -0.165506818188591     
 -5.397866521969714E-002 -0.599812847711907      -0.137487696362226     
  0.787345512767603       0.154587683493160       0.243905782077009     
 -5.564221218566589E-002  0.106288291645915       0.168753638469316     
 -0.322712910675246      -0.277713767736327       0.206893161173160     
 -0.792598575034547      -1.053289913856953E-002 -0.103207095410073     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.9009110926169       -3.56071214359556        18.1989012554883     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.31370761211849        2.24602605409879       0.473108006125096     
**************************************************
     Configuration num.     55
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.714056476884658E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93971738626562      -0.116924116548290       7.684456075098924E-002
  5.186702245476953E-002   8.00918372546372       1.968071863621891E-003
 -3.670313710841038E-002 -4.195865355379374E-002   7.80853764112541     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.533736068829385E-002  5.728197582278900E-002   7.80600994074451     
   4.07324336553316      -6.142292960171271E-003  5.091784953176780E-002
  0.140931931721982        4.04926182467169       2.116553544461822E-002
   7.90887196195884        7.76010703610646        3.96644143577101     
   4.03650855334572        4.03793384088360        7.80309232378625     
   3.91427428359435        7.89268812280963        3.94658783413680     
   7.79535270703353        3.83249781754602        3.96438447894927     
   3.88395403256698        3.82005432412594        3.95335830630222     
   1.97523773650154        1.96474691742456        1.99786961585426     
   5.94572432178138        1.92676776234794        2.00364009088301     
   2.04337558486418        5.95483369973020        1.95260692429620     
   5.99803648190477        5.90007439480430        1.99907568425313     
   1.99889780097702        1.96288720599021        5.88150842554840     
   5.94787884360313        1.87271756683699        5.91219326584141     
   1.97459186641669        5.95667805074652        5.89550813657054     
   5.97121772364143        5.91335704096994        5.92602274248081     
   2.18558591549052        1.50998097977156       2.886887607330319E-002
   1.77029888051559       1.485505523317724E-002   2.26911433843175     
   7.82043267037291        2.11624336103718        1.76584905967253     
   5.54406938000146        2.20422895774669        7.79222240870430     
   6.17724100063870      -9.197859502733575E-002   1.74365945319570     
   4.08487618374390        1.65567504397708        2.29938418437373     
   1.53008262117987        6.18065286562742        7.78127682196173     
   2.23835618860955        3.91729581476949        1.64487234022137     
  0.100440337881439        5.83883449218868        2.27317395586166     
   6.12959134083163        5.45307983167741        7.83277313446056     
   5.80096580639468        3.94594556553488        2.28744567663258     
   3.90411062307658        6.08419619005567        1.67959100119412     
   1.71340461257203        2.42997075127085        3.94726733643036     
   1.65721121192277       6.874978168963713E-002   5.60128172302890     
   7.91672738439633        2.09414016266091        6.30044312130416     
   6.33172416398017        1.62651565364568        4.05437572689200     
   6.20112664958235        7.79154680090731        6.34820445705137     
   3.98114169805775        1.70961423944460        5.52106278226387     
   2.47650429617455        5.81575449583783        3.98519601708644     
   2.25299341409206        3.90437289870839        6.23643959499692     
   7.93168443141053        5.65573458186203        5.54888755263443     
   5.75678879509768        6.34074589189008        3.96687013715402     
   5.75100907720492        4.05141224356136        5.49886924263935     
   4.00871222813770        6.15979523225249        6.27612634908071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.516865037120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.310199655491336       0.422461255733523       0.145622258872113     
  0.109549092005882       0.249226282152453       0.237267423989431     
 -0.139025677100751      -7.163939002660977E-002 -6.865689819027902E-002
 -4.834996441557107E-002 -3.509477938633836E-003  9.374331282631345E-003
  0.185914524599328       7.703009303302204E-002  0.302939270343638     
 -5.936791677267555E-002 -0.277890170958885      -6.782324838491541E-002
 -0.197965297065475      -0.212570143964555       4.413251459849325E-002
  7.262224045539360E-002  0.144882550266193      -0.195250082792131     
  9.343563253879723E-002 -1.637516625081414E-002 -0.342521519131439     
  0.145222837041020      -0.234902642974196       0.102854470440891     
 -0.724505839648679       0.229552477562084       0.400283742576137     
 -0.173855360578634       0.401979518797394       0.105762433824218     
 -0.678995318807211      -5.412119171051775E-002  0.294842095408814     
  0.148249211611327       0.355602310676467       0.284793994833779     
  0.261851048018269       0.310646685483219      -0.382036110270936     
 -4.710963013329759E-002 -2.604045703753054E-002 -0.337263849216036     
  0.296977705188377       0.256096530088947       0.469112551319256     
  5.567083614471964E-002  0.459055119088404       0.282368541977116     
  0.562843800981701       0.179392456161673      -0.314035773067542     
 -7.998167283761926E-002 -0.303434765702858       0.114416698615373     
 -0.216252432589768      -0.737840198949122      -0.354690608286075     
 -0.533961499345650       0.264320345544606       0.142274201740064     
  0.174762307931665      -0.170724448224808       0.261955455498008     
 -0.210959063329977      -0.558116408083392       4.341823554540295E-002
  0.372013023863410      -0.343182955430779       9.159850997998786E-002
  0.529674541567045      -7.653991695883101E-002  0.227276168732615     
 -0.255577213218463       0.268464376878049       0.395723415868590     
  0.553328820477100       0.442224821948634      -0.388209089236799     
  0.263762100419318      -0.111579063747923      -0.555063446052925     
  0.330658595045576      -0.130272361326370      -0.366546160526816     
 -0.844129538693530       0.251397112714076       4.558911105657445E-002
  0.130203743579924       4.358228756256467E-002 -0.432095305933138     
 -0.151541651824687       8.609026643052255E-002 -0.243708275403149     
  0.665554502637678      -2.621999367274442E-002  0.112360982866318     
 -0.174083477400801      -0.378796445614008      -0.153508512534478     
 -0.168999304994470      -0.491918113110971      -0.185320626063781     
  0.702372404670275       6.631763793102881E-002  0.191967666679538     
 -9.940420784812745E-002  0.108019177217095       0.168846556436905     
 -0.273552969989909      -0.477975511410492       2.682210435628750E-002
 -0.889419846223077       7.710020637402847E-002 -9.749185294652320E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.8444570233708       -2.12490972860678        16.9492727359842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.61008236757724        2.21504679792062       0.246831949658124     
**************************************************
     Configuration num.     56
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869172888267643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94139797153443      -0.123068209890696       7.929240189087955E-002
  5.185646102594644E-002   8.00671620367818       8.061733193736806E-004
 -3.669558458185287E-002 -4.195001958214678E-002   7.80693085237183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.918218383749487E-002  5.317548594020498E-002   7.79939648211449     
   4.07133499449390      -6.253985900612168E-003  4.890188418127330E-002
  0.140986372093949        4.04577823679510       1.378936771261420E-002
   7.91226881922008        7.75130571946613        3.96784829439941     
   4.03872519349980        4.03520108268186        7.79836401957146     
   3.91641625098295        7.88800698399557        3.94621847655268     
   7.79909541086225        3.82526849740056        3.96132896882149     
   3.87995588285088        3.82082485274218        3.95365263360147     
   1.97940588293352        1.96089048684365        2.00239416966906     
   5.94757236685457        1.92000466784793        2.01050243896865     
   2.04040105453412        5.95339971188255        1.95305473177373     
   5.99448225885719        5.89287921606383        2.00044323891568     
   2.00330641766090        1.96174144021769        5.87834683790666     
   5.95141341220927        1.86986903807831        5.90710974374182     
   1.97374254074421        5.95474806918040        5.89872922498503     
   5.95788495971710        5.90978156728546        5.92624034478278     
   2.17885226473274        1.51196665876020       2.760404595274532E-002
   1.78436638649751       1.356060306882111E-002   2.26143363864201     
   7.81718425801856        2.12181547155874        1.76501435752799     
   5.54436786798064        2.19355452424793        7.81184721708257     
   6.17336504163348      -8.859571992324253E-002   1.75467492771474     
   4.10585327122531        1.63430553581723        2.26823235784906     
   1.53262757212333        6.17819990917706        7.76576681429565     
   2.25045635558982        3.88842042242575        1.65214841726987     
  0.110489283132611        5.82550692963070        2.26897666219368     
   6.12027482111223        5.45420644600087        7.82973562487492     
   5.82682478180704        3.93894922202396        2.27100109543595     
   3.89552275965191        6.08551209105792        1.70007062567244     
   1.72924152626981        2.43684789273369        3.94943712871322     
   1.65309836136538       6.445552001767352E-002   5.59031761593643     
   7.89668539588172        2.06730249324374        6.28757242986606     
   6.33100558874107        1.62251407477783        4.03872106223496     
   6.20809772563131        7.77154824700877        6.33964262678109     
   3.99090759125480        1.72528868296760        5.53313792593876     
   2.48439929280345        5.82480599614815        3.99250840048261     
   2.26043104022407        3.88787593621757        6.23620822837854     
   7.94876006004868        5.64750871219809        5.55909150659726     
   5.76381376351374        6.33388361100746        3.97383888451974     
   5.73081810980048        4.05683759133249        5.51884753690480     
   3.99403828874626        6.15302539508737        6.27772794337772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.489308975695     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.170486367509115       0.439768740877123       0.135256572819484     
  0.161286628114011       0.262631746346491       0.310642998276336     
 -0.245450521121771      -6.288304685166339E-002 -3.754807526007674E-002
 -9.751991870506949E-002 -7.104703766365797E-002  3.057964849079696E-002
  0.267352722024996       1.476030441840765E-002  0.326081133230083     
 -2.000112191188321E-003 -0.296728402467359      -9.845830458305932E-002
 -0.243655468430690      -0.136646787570329       8.911971310585984E-002
  0.150186773317901       0.218319158907477      -0.185929625643222     
  9.247554887961673E-002 -7.028817458637979E-002 -0.456997860921444     
  0.311216389211605      -0.211759743829423      -6.159778110403563E-002
 -0.650762859857079       0.127321836449715       0.393308162926768     
 -9.930347044183575E-002  0.465576997880476       8.478282514435477E-002
 -0.750147942524569      -0.148484688186346       0.341663379319087     
  3.755835988109123E-002  0.323188160919693       0.438750413599549     
  0.311711432532513       0.266855477168878      -0.540969949706375     
  0.184624272994173      -5.349716197107918E-002 -0.321373920572547     
  0.259352138500519       0.221774949604367       0.403628104668693     
 -4.327385473392726E-002  0.486051045756135       0.344242104352878     
  0.666465246518345       0.115856535259527      -0.279827857162921     
 -2.564777532963514E-002 -0.312511287769811      -6.483393634946337E-002
 -0.100325683783950      -0.922713933109844      -0.413671916009644     
 -0.830491056969047       0.283756539667739       0.349617474082726     
  0.166070206044140      -0.218697866214228       0.502826308958978     
 -0.220245107133428      -0.242236826535817       2.745546767678481E-002
  0.267967013739738      -0.280395164961467       9.040414650095641E-002
  0.575372473692497      -9.850254650154859E-002  0.429406336933487     
 -0.400185126609131       0.330034214047529       0.532221130388738     
  0.669320314806857       0.391196120112249      -0.471223793364767     
  0.236332446242563      -0.167494765700323      -0.554959611090378     
  0.400362101089407      -2.424715595534142E-003 -0.317639169153541     
 -0.627700085683086       0.361356315895467       7.508703678754955E-002
  9.822729106009431E-002  9.625898543938358E-002 -0.390510300908639     
 -0.190493398711664       0.278978331508454      -0.198390173721435     
  0.650096897373502      -0.161832228196284       1.761750316943427E-002
 -0.212638644809751      -0.459060340723209      -0.181595544847280     
 -0.257842267806119      -0.345382217721843      -0.200544999702214     
  0.679184583957030      -4.186879548771263E-002  9.385880852617866E-002
 -0.122604086817075       0.100862839663016      -3.714988067391690E-002
 -0.200594671578400      -0.624417198428931      -0.114119943626735     
  -1.03336242373056       0.149257800169466      -6.275662565360650E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.8884683594102      -0.222860474410114        15.2227453027400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.95467014404582        1.78412136642786      -0.347099238529927     
**************************************************
     Configuration num.     57
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869172888267643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94323994144051      -0.129638404172132       8.283747345080955E-002
  5.184812189910139E-002   8.00424279761740      -8.402125404067262E-004
 -3.668816112132926E-002 -4.194153315748517E-002   7.80535152222514     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.327302822711065E-002  4.981016393070863E-002   7.79278423137722     
   4.06998992210138      -5.990865855426871E-003  4.808145683163054E-002
  0.140306714118984        4.04217435715477       5.807283434460322E-003
   7.91609727589517        7.74188848944366        3.97025428840888     
   4.04130683053704        4.03228536019477        7.79420274153628     
   3.91825220808368        7.88271710195852        3.94588218809923     
   7.80258708223292        3.81695984462664        3.95939758610505     
   3.87638615121714        3.82136589475985        3.95373629735235     
   1.98371998038108        1.95647694142297        2.00488086730069     
   5.95005977095614        1.91208150863612        2.01759156445482     
   2.03585533944006        5.95309352809629        1.95555692918407     
   5.99018876622007        5.88785096949876        2.00208124522872     
   2.00383519763843        1.95913990183185        5.87750963219615     
   5.95533866433721        1.86807445141011        5.90402240607128     
   1.97514078323680        5.95416937676156        5.89889165650205     
   5.94498804159334        5.90589157314725        5.92570098597806     
   2.17675344598970        1.51869374318897       2.766977777287818E-002
   1.79604941660377       1.730385458680032E-002   2.26069809083759     
   7.82335503486311        2.12922752678491        1.76066017436693     
   5.54271879846769        2.17893670523479        7.82767578524229     
   6.16779632163686      -9.548071476376284E-002   1.76077894793022     
   4.11884330349660        1.61590094659079        2.24342929389385     
   1.53591950843129        6.17160607393481        7.75417182675401     
   2.25914636233339        3.85500041671722        1.65913999196111     
  0.123926302051807        5.80870161629586        2.26626421726366     
   6.11992875982732        5.45488600280778        7.83302550585392     
   5.84503933387320        3.93384222279647        2.26316716985452     
   3.89643424537676        6.09225073325100        1.71292076832610     
   1.74604851589056        2.44025482939080        3.94581393779049     
   1.65271058521782       5.863830618388661E-002   5.57468415961953     
   7.87172568528040        2.04431982886017        6.27618868013765     
   6.33270676904304        1.61775521599359        4.02054242893807     
   6.21188627326126        7.75386170387004        6.32940548416347     
   4.00455332000164        1.73784706313721        5.54781771145230     
   2.48846312803981        5.82691230031538        3.99903928550320     
   2.26423487214808        3.86812947471779        6.23191452234410     
  2.590446140722718E-002   5.76607320248479        5.48908013370228     
   5.76800375887239        6.32883603970167        3.97904993541540     
   5.70915329226880        4.05491999581715        5.53428849356476     
   3.96870923510529        6.14683078503703        6.27911777272027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.516619597336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.412660574055068E-002  0.426340482020299       0.114999194699871     
  0.218917933453085       0.274682068778512       0.354845149333145     
 -0.308135000630470      -2.573256474219771E-002  3.928860072168375E-003
 -0.156211848369581      -0.123882201795403       5.625081158555875E-002
  0.307317678343973      -4.814325691946635E-002  0.333335748583979     
  3.955297449958042E-002 -0.276909076492177      -0.120356620949073     
 -0.254944349355310      -8.311303662644205E-002  0.121334997980057     
  0.204157964009025       0.240514342609165      -0.168436087677970     
  9.298750525304221E-002 -0.114144763676717      -0.524934005623980     
  0.458076864661809      -0.178673460222716      -0.234379735218109     
 -0.420621454332500       3.288141564006431E-002  0.345047883373782     
 -1.491200098865381E-002  0.462152161702325       7.491995343658443E-002
 -0.725516121961026      -0.222304488232756       0.290670870030454     
 -0.127700731265170       0.259406282814941       0.474912657993468     
  0.303679209302042       0.175713885804973      -0.612964303186850     
  0.350091533762205      -0.119838912679046      -0.280317929400610     
  0.186200510306134       0.143092124635824       0.342247548058989     
 -0.139591219667514       0.451769550902557       0.359067713843197     
  0.611858192481972       1.200691448765232E-002 -0.229410700520096     
  3.241465549774614E-002 -0.288828713239690      -0.169045165312770     
  3.955295441076924E-002  -1.00021944386201      -0.453526232018922     
  -1.00143835719698       0.284652475207878       0.515160329254661     
  0.145954144670164      -0.222412882893634       0.722266089625112     
 -0.170362426355521       0.132584400848400      -1.351705391431339E-002
  0.122125937724551      -0.196596044336281       9.527263460382253E-002
  0.560893757235082      -0.122765428486790       0.625682683652625     
 -0.494660188397488       0.397057408273424       0.607281631815066     
  0.552394752995613       0.303165469386883      -0.492407993639551     
  0.182616405924834      -0.224516442491990      -0.487963410502193     
  0.430648377642734       0.144817824743501      -0.222005608577164     
 -0.321291518403100       0.423152712700810       0.100143713827594     
  6.496895501453798E-002  0.132071330894366      -0.276126034809505     
 -0.192727181723946       0.467141799141520      -0.140276918222055     
  0.557151086329970      -0.289827097315164      -8.182765351269025E-002
 -0.226945251850923      -0.493395039491042      -0.282284464652343     
 -0.318913000163963      -0.176296993897186      -0.179665565123016     
  0.695788259280361      -0.140299376752446      -2.168288454186462E-002
 -0.114938103779222       7.451463827834458E-002 -0.317320556308476     
 -0.113754678569602      -0.685642491027047      -0.189582728399534     
  -1.09342328632162       0.205013333797747      -1.224607026843622E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.9815714078396        2.17892611245520        13.4092822781584     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.42656522893418        1.04729023154537       -1.10538351582069     
**************************************************
     Configuration num.     58
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869172888267643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94583725772788      -0.136728231263526       8.712668368351037E-002
  5.184356911073684E-002   8.00203748371620      -2.925960889936519E-003
 -3.667994553553788E-002 -4.193214118324892E-002   7.80360366860921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.767900986419156E-002  4.718410044473120E-002   7.78613826173176     
   4.06871141164783      -5.270740823010988E-003  4.841752535176540E-002
  0.102162720734506        3.99697022544051        7.80163661930428     
   7.92087708003707        7.73232670526417        3.97279066392292     
   4.04443963326001        4.02960705791931        7.79054935807347     
   3.92009794183297        7.87720200877599        3.94522921975462     
   7.80557008122011        3.80748702572671        3.95783388460360     
   3.87368877462807        3.82192659032821        3.95349882066154     
   1.98856357805015        1.95172454451908        2.00411253850219     
   5.95393245779203        1.90353898517752        2.02416159913174     
   2.03013222670453        5.95318379399093        1.95959157053506     
   5.98659449358774        5.88438366017019        2.00413884365383     
   2.00063901848080        1.95529556264946        5.87672411283911     
   5.95975315736304        1.86695360730681        5.90280503186901     
   1.97866747051300        5.95462251467119        5.89603650910378     
   5.93325568730500        5.90075097735342        5.92377185255045     
   2.17979549754989        1.52723332083058       2.932575765918496E-002
   1.80645584595207       2.716539510200787E-002   2.26693574461242     
   7.83899194811158        2.13538142301450        1.75362042744743     
   5.54066854069477        2.15986749594256        7.83824076209648     
   6.16353260272826      -0.113931041940622        1.76214691789131     
   4.12080604056411        1.60119045057704        2.22812708025004     
   1.54243391630561        6.16211692065892        7.74848340229254     
   2.26563379346443        3.82249820248075        1.66605458812240     
  0.138967283663513        5.79061720375206        2.26471463468689     
   6.12757246422400        5.45472764725314        7.84205204811124     
   5.85600499653578        3.92991455399199        2.26502719518587     
   3.90648520421076        6.10252520395032        1.71765933400917     
   1.76434472828864        2.44070549810112        3.93821284623292     
   1.65927900655928       5.186430657722025E-002   5.55593194878424     
   7.84464939865521        2.02693072004672        6.26598712260970     
   6.33616744282156        1.61252497635734        4.00024108094210     
   6.21392999944744        7.73959776691573        6.31756122077709     
   4.02197975898201        1.74732946306706        5.55992180083167     
   2.49136404737007        5.82243441357294        4.00547529261427     
   2.26377612687212        3.84739751793649        6.22597833716575     
  4.609215139522164E-002   5.75867596993636        5.49829852375805     
   5.77086241616436        6.32584859378112        3.98369467915036     
   5.68664971181210        4.04611240681844        5.54629178876461     
   3.93286988737071        6.14272261549779        6.28036243732481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.596263655410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.772871996185942E-002  0.391981008564314       0.114646076172324     
  0.267663475662307       0.311509615492449       0.409928592447008     
 -0.301832438007898       1.818727867286494E-002  5.503468474656556E-002
 -0.200668415722894      -0.135600684455192       5.840599763947555E-002
  0.283845900077682      -0.132914757094823       0.355520270363456     
  4.840565046621453E-002 -0.196062718256197      -0.147855456407440     
 -0.218833748043445      -8.924483669889871E-002  0.121672865223025     
  0.217427991127466       0.185651083978416      -0.186407586156782     
  9.891689916621572E-002 -0.133869912255038      -0.517482886835256     
  0.512045448608003      -0.164363507830212      -0.398612853284582     
 -4.469046189399679E-002 -2.930097183182516E-002  0.267349636149221     
  6.779057842048808E-002  0.407624686499179       8.582160108458330E-002
 -0.600853264053063      -0.272458193546802       0.189349842388296     
 -0.360817548608090       0.171038067672320       0.410558120824091     
  0.206544661261541       5.421610942324054E-002 -0.578841927330714     
  0.447871253348381      -0.201436776992062      -0.183494423911440     
  8.862572620684254E-002  3.177521680307319E-002  0.191877060169396     
 -0.249816763902812       0.285844534179673       0.339052345180764     
  0.412506959513315      -0.107186856560041      -0.172874887444945     
  7.633481414790264E-002 -0.225328878693404      -0.213165491744306     
  0.187013040380383      -0.915283173126500      -0.471303886060434     
 -0.946287550247564       0.278919085195511       0.607621769375321     
  9.720610154525954E-002 -0.177415606906922       0.834352490780254     
 -7.738616038715745E-002  0.541321226633222      -9.111705674772770E-002
 -7.988318486313571E-002 -0.106988998012113       0.115797690164140     
  0.495785733778839      -0.136402654759755       0.511291112208863     
 -0.541439358237674       0.437401988220813       0.625534769836714     
  0.276310830821243       0.195243764700105      -0.456474149543166     
  8.051713316610033E-002 -0.258272633177568      -0.314443888258105     
  0.395871978830201       0.286736591251005      -0.102757283736849     
  6.672072569884262E-002  0.438828885476710       0.130065052057079     
  5.940389413573711E-002  0.140586573343377      -7.476614823868082E-002
 -0.172344696541191       0.576904894285249      -8.673558350931403E-002
  0.395334908233070      -0.402716473827749      -0.159954005657511     
 -0.237827053544351      -0.484193977800560      -0.421673917856953     
 -0.346235455829869      -1.084070956854054E-003 -0.127145757982306     
  0.571324622831243      -0.189394423151692      -0.118824083428020     
 -8.162503142546852E-002  1.739367727977275E-002 -0.401722157108070     
 -1.114943920057252E-003 -0.615446610891697      -0.194106252696818     
 -0.809497751719546       0.209241320307326       1.681673550209281E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8929221253174        4.69896548949451        11.7889803490247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.56346279756786        1.01513661212745       -1.52524683838059     
**************************************************
     Configuration num.     59
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869172888267643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94979189777098      -0.144526207592173       9.218802673219567E-002
  5.183205550294412E-002   7.99947736289858      -4.012326146704465E-003
 -3.667452831357301E-002 -4.192594827012886E-002   7.80245116272150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.192720020597519E-002  4.571791275976059E-002   7.78087639646895     
   4.06774304856490      -4.070988543566710E-003  4.976722909747326E-002
  0.100071797964729        3.99369621461284        7.79313713745863     
   7.92686573729390        7.72137655883600        3.97696842242762     
   4.04872805242921        4.02596270225724        7.78935734089484     
   3.92271919021594        7.87090006729527        3.94591944366509     
   7.80945856879198        3.79730863462247        3.95786305792477     
   3.87210592464030        3.82221953852948        3.95335051181003     
   1.99415929760376        1.94567658224679        2.00126460049353     
   5.96095309335250        1.89424409947405        2.03033892045625     
   2.02474955482228        5.95277202183657        1.96559485290111     
   5.98446213861963        5.88149571784777        2.00770194068585     
   1.99523183187363        1.94968396421049        5.87671341097709     
   5.96406476502509        1.86594689922709        5.90341648050608     
   1.98287097140834        5.95527495197171        5.89193505975445     
   5.92389287723568        5.89363555179110        5.92242527324650     
   2.18521625663771        1.53515025753672       3.271030709128943E-002
   1.81407287113321       4.247376010739664E-002   2.28041979357956     
   7.86093363630675        2.13708317324555        1.74341642014454     
   5.53916154973908        2.13620781600829        7.84488687097152     
   6.21576110681317        7.85662483168536        1.75506338456948     
   4.11065021091906        1.59278189976919        2.22457323655190     
   1.55050131628951        6.14920333224462        7.75226148670736     
   2.27165533941877        3.79651179914582        1.67082805500505     
  0.151080508661964        5.77131951987176        2.26661384931431     
   6.14357942606199        5.45085246968706        7.85702545478233     
   5.85925216906891        3.92770797669969        2.27644192909385     
   3.92243768466827        6.11503224234389        1.71855837250553     
   1.78369983476766        2.43751355723963        3.92980898698863     
   1.67256193589561       4.684204467493863E-002   5.53763288125785     
   7.82134075427738        2.01540897897717        6.26034632630902     
   6.34039026399380        1.60759456957777        3.98052438968282     
   6.21430375014003        7.73016485518022        6.30835901263654     
   4.04487188226188        1.75060513966047        5.57027458853280     
   2.49148953848587        5.81132109634590        4.01090731038643     
   2.25845921816200        3.82769056433055        6.22005021880173     
  7.004982838568058E-002   5.74865109019177        5.50610305135285     
   5.77451445421257        6.32313379573431        3.98684493793372     
   5.66685212875478        4.03089879104277        5.55557329455951     
   3.89028242534652        6.14093622196863        6.28425015146870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.687803015520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.190287301494005       0.333165178650905       0.116577319652137     
  0.302591248482796       0.355140360735056       0.450106864082399     
 -0.227675508019332       7.827348456837518E-002  9.969421827094678E-002
 -0.223306205629377      -0.122335416993690       5.629433621737925E-002
  0.197631416017023      -0.217106642569223       0.374518570834172     
  2.563034383250945E-002 -8.498003206138813E-002 -0.170198087212292     
 -0.146965650604308      -0.130132828868196       0.113919881786755     
  0.197865413393947       7.369143370059464E-002 -0.226133604289794     
  0.111992732342833      -6.307447808361190E-002 -0.444386086712127     
  0.390882755722609      -0.165135755227300      -0.550600441319092     
  0.352518460003620      -6.961237047625418E-002  0.172128638017327     
  0.146669648730603       0.282715606830514       0.103219242182245     
 -0.406113486297984      -0.265669753554556       6.866246244274569E-002
 -0.582883410679763       6.776992446620443E-002  0.308876172201894     
  2.419879625953562E-002 -8.029769994342394E-002 -0.432497861808646     
  0.508166708982177      -0.255273674284023      -5.555633086034512E-002
  2.989649261065051E-003 -9.297385514448629E-002 -6.652064024389090E-003
 -0.361456682085750      -7.949237966403870E-003  0.291101964808219     
  0.145498020252717      -0.219153223955309      -9.835367370813033E-002
  9.867242207170833E-002 -0.133130351841916      -0.169300530386373     
  0.302188692118562      -0.706494127443382      -0.460176623665765     
 -0.634397274432295       0.261270192287742       0.614177451141754     
  2.926576753715950E-002 -8.745738408877184E-002  0.816123713659410     
  2.225454498253584E-002  0.883629356828118      -0.171522552955751     
 -0.265142813272334      -1.079159198767552E-002  0.141951224289947     
  0.379625066767146      -0.136194658661516       0.228053755343209     
 -0.541549029307304       0.474584447840062       0.588536432916821     
 -5.418587056747469E-002  9.061074027346686E-002 -0.393741172324949     
 -5.435908355370386E-002 -0.258581828810273      -0.103854721853792     
  0.303200163587364       0.371442792193850       7.494058123433790E-003
  0.459314392689354       0.411845624819005       0.145478585569901     
  9.390012513965962E-002  0.113167182329443       0.141522336060531     
 -0.137322326852854       0.552938565222293      -5.881816988249764E-002
  0.135994815542280      -0.479279875783751      -0.214600564672748     
 -0.226711288918690      -0.426415121194490      -0.570087526318072     
 -0.312367929168931       0.147796868854732      -5.111187712281370E-002
  0.319684173109049      -0.184259258858677      -0.188083851940610     
 -4.478204416684975E-002 -5.354863126615977E-002 -0.354828095337516     
  0.122373407693078      -0.423396067961728      -0.137398741306597     
 -0.266438246481361       0.175585473683700       3.068582999724602E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.0798987495390        7.75033775948777        10.8573435647884     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.219019116552066        1.24979278875794       -1.87206455565494     
**************************************************
     Configuration num.     60
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869172888267643E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95454485808259      -0.152021394042176       9.701743528938567E-002
  5.182287066892889E-002   7.99735519764356      -4.989829543517461E-003
 -3.666928996062937E-002 -4.191995983824598E-002   7.80133671095018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.495702082999668E-002  4.532651204821045E-002   7.77679140060046     
   4.06764853400860      -1.944031965172469E-003  5.194940130656377E-002
  9.698762959387859E-002   3.99093614030887        7.78492018597508     
   7.93336640382941        7.71085997086059        3.98082852633236     
   4.05348332579788        4.02203607063524        7.78922490921748     
   3.92552161119761        7.86489023572653        3.94583134868492     
   7.81443044809827        3.78757324637357        3.95824247452820     
   3.87139392580705        3.82291194075985        3.95277329944840     
   2.00097896827217        1.93944343199032        1.99637096881857     
   5.97060003801643        1.88524274539756        2.03393146674175     
   2.02140164950696        5.95209789086161        1.97283472676939     
   5.98328611815746        5.88086596216693        2.01173305621517     
   1.98975801805535        1.94284512685445        5.87755102545817     
   5.96666823081483        1.86500991622502        5.90447213456278     
   1.98622238809615        5.95667502254109        5.88528707830003     
   5.91683380334133        5.88546308005699        5.92049564116456     
   2.19125923646533        1.54081934507861       3.474882547107163E-002
   1.81636046033051       6.034446541263640E-002   2.29784032096961     
   7.88402980228062        2.13308380667905        1.72852672223535     
   5.53970587928735        2.11136195569809        7.84978112311675     
   6.22357974264172        7.81946404073654        1.74332918154098     
   4.09382365823041        1.59018708021921        2.23126512222822     
   1.55845036310696        6.13546101674970        7.76504157328813     
   2.27983830348798        3.78245368858401        1.67323482576679     
  0.158813716634390        5.75088692725308        2.27133818932617     
   6.16392770411145        5.44612926759561        7.87210057098201     
   5.85329751763330        3.92853366581593        2.29610844174936     
   3.93770455646048        6.12865074184366        1.71436912872433     
   1.80258554266824        2.43005024522795        3.92162482561532     
   1.69089532049188       4.556192117944293E-002   5.52065070790739     
   7.80406978218284        2.01187960223530        6.25853588591144     
   6.34653619741035        1.60536313927050        3.96162928583938     
   6.21426843546896        7.72676488565340        6.29978848554003     
   4.06989140957661        1.74807975385291        5.57508040146833     
   2.48760547823365        5.79486559745793        4.01272362939547     
   2.24669463910893        3.81077185324168        6.21464508705015     
  9.801480268026136E-002   5.73626280117211        5.51043842382394     
   5.77837159167703        6.32041018605565        3.98614910570239     
   5.65124101391400        4.01250909076308        5.56227844009845     
   3.84657052631944        6.14277242170086        6.28967198059424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.746397504226     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.245281128799329       0.260691702335646       0.121313303279553     
  0.321446652475291       0.375501963961663       0.463647685312724     
 -9.910560253844833E-002  0.156537155845083       0.137069855794653     
 -0.222779567889343      -9.430677891474604E-002  5.387684643958258E-002
  6.691523770916924E-002 -0.274850329478875       0.391382008414435     
 -2.753098404271268E-002  3.661047554254627E-002 -0.177594455154589     
 -5.654975489848242E-002 -0.186826332796112       0.107588329909938     
  0.158446619580065      -7.931413309402861E-002 -0.285293019425933     
  0.119733517813401       0.120275417214500      -0.337395311515157     
  0.175438623869527      -0.157223601461355      -0.657254367268585     
  0.618773373585636      -0.102415016117350       7.101360850663306E-002
  0.215743890716056       6.925606367413879E-002  0.108486776543210     
 -0.223307330151213      -0.195906876535966      -6.945887084315976E-002
 -0.698132528021179      -2.528355177411217E-002  0.196752654911347     
 -0.205418553147094      -0.211092677865310      -0.183678519675790     
  0.549218625261128      -0.246683597885628       6.153702870583148E-002
 -4.463197254576048E-002 -0.201032156987436      -0.175019829806959     
 -0.445797176682929      -0.351573455848498       0.228826708120980     
 -9.119875537343153E-002 -0.293393400726493      -1.279766953980249E-002
  8.579510960336977E-002 -3.238409318574673E-002 -7.801446289126866E-002
  0.358954008262313      -0.407433985332955      -0.402069486982035     
 -0.211421330540778       0.216718803341034       0.549126473512964     
 -4.616250772714390E-002  2.157587811490193E-002  0.681357250541347     
  9.355356364199423E-002   1.03818852186884      -0.227266979926116     
 -0.376950114330167       8.689593868673233E-002  0.163695868567555     
  0.239878433866505      -0.141736477030393      -6.578233377870320E-002
 -0.499814437250709       0.507218163379029       0.495593178835983     
 -0.325431859438122       1.958695408262140E-002 -0.312394765862712     
 -0.192196477045888      -0.225512253737622       8.432482744549295E-002
  0.176402505493487       0.369744077829343       8.921526260638479E-002
  0.776728868096898       0.345354288513475       0.134553100576011     
  0.147698580706643       5.069545640571368E-002  0.327148484391147     
 -0.103492738091786       0.425544571123878      -6.174034058425213E-002
 -0.169783367424807      -0.516681053561019      -0.233403056116770     
 -0.182873363798386      -0.321610461545934      -0.719682736521884     
 -0.213047251264436       0.259315790841090       3.516456332185842E-002
 -3.848136770640448E-002 -0.136187820128146      -0.239890608600843     
 -1.776370232267787E-002 -0.107908135146184      -0.239616125183202     
  0.231743254474445      -0.182336468455444      -4.715464403002365E-002
  0.404078651429167       0.127791748621554       3.397503931451961E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.1362568765202        10.5464885593397        10.4007334168598     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.14342352150205        1.66243795833086       -2.26822488740229     
**************************************************
     Configuration num.     61
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.030194658298314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96809386827510      -0.167547611478962       0.106769361382281     
  5.180091749096297E-002   7.99329546110876      -5.920496293682111E-003
 -3.666873433470004E-002 -4.191932465232655E-002   7.80121850236329     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.936635066121861E-002  4.637382959256817E-002   7.76952452761236     
   4.07086287876575       5.560871121613954E-003  5.732660346281262E-002
  8.903525201980726E-002   3.98643135384171        7.77074560723496     
   7.95013189066172        7.68933914094006        3.99166740649743     
   4.06421124239707        4.01284190024204        7.79449312233155     
   3.93228417060625        7.85218541649049        3.94766748798534     
   7.82907970877753        3.76555855569315        3.96071261039789     
   3.87255332010280        3.82333089535042        3.95028329735358     
   2.01807822799305        1.93017168302031        1.98112521625487     
   5.99602464252564        1.86186083748454        2.03270360564151     
   2.02486988902296        5.94929279004799        1.99009994981718     
   5.98713107388733        5.88050231275087        2.02350900419688     
   1.97827893464304        1.92612612335671        5.87880530512737     
   5.96384074902888        1.86039462195534        5.91154606703212     
   1.99065944017348        5.95492592603044        5.87086852658746     
   5.91235939755397        5.86272672303999        5.92032068671396     
   2.20732239438604        1.54471420252656       3.017030040080540E-002
   1.79831334338117       8.739314429752987E-002   2.34106446712197     
   7.92750960799733        2.10480146875889        1.69865008769675     
   5.54335415787500        2.05466221952074        7.86258046783688     
   6.25749884296546        7.73666193331681        1.70282875779440     
   4.06064812715569        1.59640082448401        2.27794392791578     
   1.56752438307238        6.10948286854501        7.81521498506620     
   2.30531564969263        3.80038127138633        1.66263354808454     
  0.163320282423875        5.72012583111572        2.29767187400030     
   6.25197356843411        5.47168208910967       9.318326726538512E-002
   5.81456870569686        3.95261248103113        2.36426897346501     
   3.95119136121147        6.15782606664673        1.69350511208386     
   1.83142903613290        2.40079946159959        3.91190571202943     
   1.74587508266059       6.320964105682764E-002   5.49239789152186     
   7.80604395477603        2.01975335865766        6.26258972289579     
   6.37342312747291        1.60939532299039        3.93361690302005     
   6.21390477694889        7.73076639979776        6.28023595308478     
   4.11206162684261        1.71876252807067        5.56894874345200     
   2.47275295266491        5.74445901258909        3.98744139529418     
   2.21149564352411        3.78865679609874        6.21359564214944     
  0.152949919705962        5.70036937141085        5.50735926753300     
   5.78953364079186        6.30679537421620        3.97686680438686     
   5.63561873263369        3.97500473426926        5.57523293591131     
   3.78602047183312        6.15215281329263        6.30559177344727     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.778090914304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298666244959103       0.112473747255750       0.171701949006539     
  0.324276289571308       0.281447582025152       0.398126316786227     
  0.262915233349762       0.323586053928945       0.187349403283848     
 -0.199763219555898      -2.980050929302458E-002  1.637476946761125E-002
 -0.232281113396825      -0.244626160451095       0.424929590472323     
 -0.153531142729314       0.192852950876676      -0.160361724791305     
  0.100635725511887      -0.298982435402813       0.117073734049861     
  8.861631463238148E-002 -0.420249988396987      -0.386824028356430     
  6.708882812214836E-002  0.657422636092591      -4.032273743697478E-002
 -0.258814939554762      -1.224931880308655E-002 -0.593384478794294     
  0.617037260937210      -0.178945982104383      -0.146439611661310     
  0.263101874395979      -0.507222100338816       4.135205749305889E-002
  9.720176234978226E-002  0.250973115147117      -0.293832587088526     
 -0.298389106019930      -0.151392526001368      -2.478582494556618E-002
 -0.474985338487860      -0.408641520435109       0.264365529490696     
  0.620524196955811      -3.925084165705881E-002  0.159514312375763     
 -6.398678928881145E-002 -0.337855665870481      -0.290788451262227     
 -0.437626139313313      -0.761325596637489      -1.121423501607783E-002
 -0.398064857195643      -0.290757570071561       9.590903344962338E-002
  1.426207513433269E-002  0.221011895923833       0.107604587994017     
  0.370752896149578       0.398326488185660      -0.207141896085466     
  0.545504214987976       9.615277250059080E-002  0.220925819573591     
 -0.192285130345746       0.277246666341295       0.115500902284222     
  8.253854067446165E-002  0.547913757603233      -0.182392826271341     
 -0.351202401082692       0.233402320086210       0.125315827993797     
 -7.255052460709056E-002 -0.172260872791371      -0.461551801253445     
 -0.286730167424106       0.276069669929296       0.102440751810510     
 -0.482623046340965      -2.616397428251915E-002 -0.158698845394783     
 -0.408344382080177      -2.047251654037627E-002  0.245122275466633     
 -0.179946131590816      -0.127030397689426       0.173958730469446     
  0.723038885920867       0.106424020439445       4.901361816535844E-002
  0.210130628944661      -0.121436772155464       0.560629887660044     
  1.365790477793854E-002  1.668615589876253E-002 -6.753121638967523E-002
 -0.667457240626119      -0.422702843291952      -0.144957052176577     
 -6.809250899997016E-002  2.907192159806549E-002 -0.582272874518995     
  0.108499485856244       0.342253792313902       0.160369322827054     
 -0.810027001711070       0.108154098261982      -0.227630392001024     
 -2.248138045367908E-002 -8.572307876495178E-002  0.144700217722185     
  0.361120398499503       0.174583540416786       0.151379210952589     
   1.48266780618225      -5.912406981998165E-003 -3.347192650424227E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.0883999491157        15.1409673859689        10.0623991423136     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.42263515852652        3.14113053571177       -3.73239269371023     
**************************************************
     Configuration num.     62
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.030194658298314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97536977512881      -0.174939312525929       0.110852813400208     
  5.179112532013269E-002   7.99185453547913      -5.822080754696070E-003
 -3.666919920934322E-002 -4.191985609229862E-002   7.80131740374967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.083947816788235E-002  4.739916487733307E-002   7.76717679608245     
   4.07406073219197       9.010762036144466E-003  6.040416041031048E-002
  8.627440623478300E-002   3.98518308387433        7.76476556361753     
   7.95883329903849        7.67940170858307        3.99704565234102     
   4.06869269941438        4.00830616847127        7.79866682985317     
   3.93518998732438        7.84695839491758        3.94838271446131     
   7.83723320301125        3.75468653389676        3.96313612635944     
   3.87408665519447        3.82230733287032        3.94831909009082     
   2.02701047446373        1.93067891847007        1.97336656746461     
   6.00758120915495        1.85021479206972        2.02770916892149     
   2.03143360225235        5.94648960437732        1.99721872593608     
   5.99151338330767        5.87815150152781        2.02832275695315     
   1.97331819897836        1.92008879176480        5.87702179415410     
   5.96052256411847        1.85739906584400        5.91491944586875     
   1.99170318941500        5.95140656382877        5.86556368285793     
   5.91606057792940        5.85103942912527        5.92234149377956     
   2.17791922176414        1.49938792353376        7.82515629692580     
   1.77907728131457       9.021841791737197E-002   2.35920466691833     
   7.94064763654558        2.08346867869282        1.68885475685757     
   5.54576721786517        2.03380580733476        7.87487769767565     
   6.28221180927436        7.70457633628787        1.68087813472814     
   4.05463420465766        1.60434684314819        2.30788994993168     
   1.60518727225584        6.14671550674419       4.059532731510092E-002
   2.32010413722701        3.82474649565585        1.65339650933219     
  0.158444540245020        5.71485221977640        2.31345060310295     
   6.27377060357839        5.46067429889780       9.582158224905274E-002
   5.79010790383993        3.97153182544357        2.40172579391370     
   3.94481760270332        6.17086971767786        1.68055097172551     
   1.83576632244586        2.38379459242788        3.91130499735999     
   1.77032725221219       7.464502961898016E-002   5.48472633999579     
   7.82466214941749        2.02942948924778        6.26520000075440     
   6.39285538127255        1.60944165156290        3.92825882843607     
   6.21301065733613        7.73472171893370        6.27096962266110     
   4.11965854692247        1.69653864303965        5.55984012826406     
   2.46612207312400        5.72199335202554        3.96324594305520     
   2.19685233465703        3.78532548982804        6.21858707644338     
  0.162805002017863        5.68444645313617        5.49892819401612     
   5.79681800867281        6.29745757178375        3.97156222454832     
   5.63733307830089        3.96299448119816        5.58280644997106     
   3.78914035902345        6.15724905201484        6.31431442247619     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.790127998429     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.305506625043697       6.554624294609851E-002  0.204011729669117     
  0.320519181196877       0.182820802895128       0.320342370148760     
  0.397632363944854       0.387205538555859       0.216589748498589     
 -0.210849001837507      -1.683261254632199E-002 -2.387316101518671E-002
 -0.313033255603854      -0.163071371860072       0.420406571957665     
 -0.181064079631041       0.193410426029134      -0.135723804042445     
  0.124967032095018      -0.323564638834708       0.106661947491873     
  8.805745553698320E-002 -0.543568093641017      -0.380285233724228     
 -2.077421656166428E-002  0.727927641000015       0.106383254824505     
 -0.356183706137140       5.419501083629351E-002 -0.383445760402497     
  0.336981901579390      -0.160723733168782      -0.242512743973291     
  0.252476159338875      -0.697612544582503       7.822728527923154E-003
  0.201705924943048       0.492122617323980      -0.324707970476210     
  4.145505773370673E-002 -0.180839880967092      -8.647355467070479E-002
 -0.343688376127100      -0.422876517119018       0.378733760410405     
  0.625794496796773       0.116004078736458       0.137198488191207     
 -4.736013262081805E-002 -0.321801657990521      -0.238871594171827     
 -0.304634782648508      -0.687661554965025      -0.165826210343381     
 -0.433616471433062      -0.199997808117628       8.739238049141028E-002
 -1.660672179574355E-002  0.318752042086981       7.109080994941699E-002
  0.300980832580792       0.727113780736114      -0.112101327292026     
  0.723510034639726       4.138621679847861E-002  4.523124604495157E-002
 -0.229451241672178       0.344327061748100      -0.206560141334202     
  1.999127984912741E-002  0.112903559183634      -0.112277196114825     
 -0.211847838891495       0.232362252188757       7.496861830651284E-002
 -0.180094270789098      -0.190176711541854      -0.486957170881523     
 -0.162762062122961       4.790705984473398E-002 -0.118462145934438     
 -0.317218878143331      -7.930507204803263E-003 -0.101681105123998     
 -0.439475284788949       0.119640859442887       0.220829666174174     
 -0.320307848929148      -0.480112654157820       0.177019974200874     
  0.379648679056991      -2.746360482747197E-002 -9.628861823309427E-003
  0.172940541556808      -0.151204493813491       0.538368962635190     
  8.910657140825375E-002 -0.141201404908319      -4.607166506270732E-002
 -0.685999651347629      -0.291578614075347      -4.043178013935980E-002
 -3.293379712165017E-002  0.170001731816414      -0.262558557895050     
  0.248200176085398       0.347539423860535       0.163839296582165     
 -0.871483123710876       0.244024054327365      -0.125418184305704     
 -7.141139987109256E-002 -9.820811203093086E-003  0.301951360977576     
  0.345543171835705       0.180789026861018       0.196449134029989     
   1.37203178685709      -0.110631285539812      -0.158589464706603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.7223323586144        16.2667592193219        10.2647229262023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.57243484614573        4.06914856930558       -5.00925579134856     
**************************************************
     Configuration num.     63
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.030194658298314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98378230535566      -0.181947561434863       0.114182258493034     
  5.178122644128693E-002   7.99108490541802      -4.768853882389464E-003
 -3.667113355509746E-002 -4.192206741672123E-002   7.80172893292172     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.193485972982482E-002  4.879678934519648E-002   7.76576342848593     
   4.07822161468621       1.277149988869983E-002  6.375903402571532E-002
  8.366232767930075E-002   3.98511700078301        7.76008592168796     
   7.96856395009267        7.67025213347099        4.00311267539343     
   4.07308155833558        4.00421888758545        7.80355150494325     
   3.93768649053365        7.84264205726295        3.95005390278405     
   7.84662450667965        3.74457072797711        3.96582797482148     
   3.87673728851681        3.82022306413230        3.94594532021709     
   2.03548703582307        1.93493669520306        1.96660287991487     
   6.01883446854865        1.83919159915477        2.02090607321908     
   2.04022557915356        5.94281007543574        2.00353012240553     
   5.99854733265526        5.87425520600134        2.03285728370964     
   1.96898086823296        1.91731832043719        5.87465802936890     
   5.95838051210124        1.85344540341475        5.91768859313824     
   1.99158367153298        5.94624645837282        5.86358493052640     
   5.92379879660067        5.84077396744453        5.92509527576590     
   2.18357418040280        1.49187856510142        7.81717755865160     
   1.75650961228156       8.655044798489696E-002   2.37453658720501     
   7.94908505729348        2.05962329694390        1.68301577449374     
   5.58413735918519        2.05931463062203       8.831196856940561E-002
   6.31284632440444        7.68191732090877        1.65693762293457     
   4.05787230612566        1.61423712112122        2.34050534060182     
   1.60441080278942        6.14817445826444       6.490366208730215E-002
   2.33682977901352        3.85107993757493        1.64324624045715     
  0.151210673177606        5.71458046636849        2.33068109411514     
   6.29232738285953        5.44615022369463       9.051825681162276E-002
   5.76534697119772        3.99082802884515        2.43841329838031     
   3.93272137892191        6.18305169952281        1.66569216715487     
   1.83561791167528        2.36906339014276        3.91386476863432     
   1.79021395384214       8.106683778769457E-002   5.48162757617889     
   7.84756746138154        2.03991445932153        6.26670439511311     
   6.41624233761398        1.61035025803626        3.92725549349839     
   6.21361384675000        7.73761269137781        6.26384611707581     
   4.11946074074004        1.67082721266691        5.54920530485213     
   2.46068286510496        5.70412283280493        3.93768589794806     
   2.18421223188404        3.78454465158553        6.22683813423247     
  0.162381628980641        5.67122577692984        5.48893552293473     
   5.80455814331156        6.28855376409875        3.96887028435816     
   5.64440155290556        3.95562202039767        5.59395202491143     
   3.81068361957665        6.16153967240585        6.32031933624241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.781987744325     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278629392804871       3.563805290720676E-002  0.205098780834514     
  0.313801741124527       7.355912555438242E-002  0.209463739559794     
  0.483640977032318       0.422677976991431       0.244526179328431     
 -0.232896235947370      -1.007880452171097E-002 -4.910283180577445E-002
 -0.324191952326342      -6.093411920656180E-002  0.374380141543189     
 -0.198686122545762       0.137638049128607      -0.100427455053946     
  0.119724629054479      -0.350849992665936       0.101837328548450     
  9.151077149701649E-002 -0.623026394816350      -0.291760868317348     
 -0.125914837736779       0.624429548634781       0.236095471142175     
 -0.386698330747214       9.306203691479263E-002 -8.542669174303195E-002
 -3.513484911747621E-002 -9.006492195143018E-002 -0.346989952476995     
  0.238649166101278      -0.750094082395069      -4.577029195498340E-002
  0.280239027915009       0.605728476393086      -0.328491208395277     
  0.298983289043731      -0.198199131310792      -0.138076321777390     
 -8.848381200024036E-002 -0.388422595825656       0.438382491564104     
  0.603577543761205       0.259559093786850       0.100569920766163     
 -2.545760404079044E-002 -0.248946500331765      -0.129792498873478     
 -9.789054151873272E-002 -0.484342416438028      -0.336140214084870     
 -0.414589518439992      -5.189677605531445E-002  4.325611799353879E-002
 -3.990450779507180E-002  0.409975871819268      -2.253190955947470E-002
  0.151467378025886       0.898372677782880       2.451115770036782E-002
  0.783976015639671      -1.058395268032836E-002 -0.140880968416391     
 -0.245848551977369       0.357648283018429      -0.491405799059641     
 -7.287064342887008E-002 -0.313647717673711      -2.940910857483825E-002
 -5.706150999922061E-002  0.187858075062710      -4.512401032288410E-003
 -0.263602670424856      -0.192976393203571      -0.368760390456439     
 -1.430458963180555E-002 -0.179855672438177      -0.361342226429024     
 -2.610690757189712E-002  1.699687584229021E-002 -3.853155298017857E-002
 -0.441941115984086       0.257039082114402       0.149352275813435     
 -0.432951484095223      -0.753776667841376       0.170694495598795     
  1.722491053280497E-002 -0.152888976704068      -4.707926193984292E-002
  9.815977638089762E-002 -0.163051229265496       0.437663922808996     
  0.171544539649752      -0.237910745278924      -1.262337445652556E-002
 -0.560703649107991      -0.104898586855869       9.869860078573964E-002
  5.400049800051683E-003  0.260090504380523       0.113467168464561     
  0.372517626948491       0.376775233772244       0.148402222967982     
 -0.752751951719093       0.376865729172078       2.294144999354058E-002
 -0.130235907961283       9.160658667416950E-002  0.384127122489625     
  0.279601561965097       9.172282866206431E-002  0.182369439859835     
  0.931952577629302      -0.235511462430212      -0.301454099958225     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9524077551435        17.0662099040666        11.0207415076892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.61564162393491        4.92908847531804       -6.83183206317024     
**************************************************
     Configuration num.     64
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.030194658298314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99282209344915      -0.189214877016772       0.117320283759988     
  5.177027369575857E-002   7.99095861842771      -2.596611522406686E-003
 -3.667451492965181E-002 -4.192593296976281E-002   7.80244831531121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.182521545182057E-002  5.046150094226624E-002   7.76484689985043     
   4.08344137673526       1.684255823929675E-002  6.740349673042682E-002
  8.238406593170512E-002   3.98646464584536        7.75689924749597     
   7.97842178672549        7.66170457039872        4.01073830906512     
   4.07693533445772        3.99990671482303        7.80961575144846     
   3.93986440698128        7.83972679711459        3.95265512310062     
   7.85680839796563        3.73377066090099        3.96949415669223     
   3.88030839518350        3.81674383781727        3.94406753820171     
   2.04298233824102        1.94224318905903        1.96136455013509     
   6.02925601109411        1.82895377643592        2.01376213147318     
   2.04889127664027        5.93889448030717        2.00894734456819     
   6.00750699222016        5.86836419575114        2.03799362657573     
   1.96574785758472        1.91742885429709        5.87091042580061     
   5.95798645478771        1.84849136867572        5.92094612471995     
   1.99025370775555        5.94044281612813        5.86482926823750     
   5.93513894504795        5.83140057209922        5.92937655509869     
   2.18906708001051        1.48103989326711        7.80967132944897     
   1.73421012345693       7.972276790543351E-002   2.38405404552452     
   7.95327482469026        2.03308833485745        1.68234201353081     
   5.58618405003167        2.04939198726788       0.105996747214911     
   6.34771349100872        7.67028151362276        1.63530744378768     
   4.07187635624432        1.62341616054512        2.37285414948182     
   1.60105612135661        6.15531485375702       8.313243479740509E-002
   2.35311978236522        3.87395563922604        1.63486937514386     
  0.143764381660868        5.71814456718505        2.34860111382809     
   6.26958414308440        5.38578719576050        7.88469156516527     
   5.74290655738424        4.00817775025624        2.47072483874895     
   3.92022284247801        6.19416699457231        1.64934570330471     
   1.83057885983869        2.35847394269212        3.91666343917036     
   1.80403193148708       7.842291452297113E-002   5.48316798664709     
   7.86931995097236        2.04926905366858        6.26896649583411     
   6.44149694893142        1.60928394378642        3.93235632796187     
   6.21707792873068        7.73692053371075        6.25940527650916     
   4.11217160808591        1.64624986861003        5.53954367179594     
   2.45622338271676        5.69002601005159        3.91229463120619     
   2.17819776934261        3.78682616344522        6.23789750937828     
  0.152354099760217        5.66467135282457        5.47961893839378     
   5.81366809241501        6.28054476026260        3.97087185247294     
   5.65480029519623        3.95109284903499        5.60899644961939     
   3.84384484545788        6.16156734895749        6.32158419443640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.741910062643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213952589501744       2.267109428498238E-002  0.192058810284187     
  0.302004127917737      -6.144665355355523E-002  6.427710723873351E-002
  0.518758319910878       0.432276674509678       0.270953000005053     
 -0.254814441758148      -1.276577464888194E-002 -7.890299276390064E-002
 -0.275586121763176       5.691751055413226E-002  0.300192393782350     
 -0.210251280295043       3.940582343334399E-002 -4.879343414654908E-002
  8.769703686727659E-002 -0.349377940499179       0.106128186706028     
  0.101571127584362      -0.650037133431290      -0.156399611839776     
 -0.221829763719763       0.403259932862349       0.315895018807547     
 -0.349530357334276       9.421029933672416E-002  0.274450081480478     
 -0.408386621890047       2.628292431009679E-002 -0.472902786832713     
  0.242354497787010      -0.632763654664966      -0.106906085859049     
  0.329944326227603       0.563205739995766      -0.291931146870952     
  0.424482545912068      -0.202900896766448      -0.183166024226095     
  0.173030247157919      -0.321642092373853       0.433340099042233     
  0.560146238941367       0.363693877847029       5.847751454077653E-002
 -1.126318610250865E-002 -0.125156476683630      -2.345882319569845E-002
  0.139763399740148      -0.256754450473329      -0.470796901559756     
 -0.347159456991901       0.147936038623186      -3.305381311578894E-002
 -6.170203445395161E-002  0.467228086993879      -0.188055506490829     
 -7.208932512811034E-002  0.841882135983724       0.193502768185354     
  0.708842499019778      -4.739838230995930E-002 -0.310250506286643     
 -0.233318880791640       0.301823118667918      -0.663215601357220     
 -0.176777875637545      -0.636797150097381       4.622295717145074E-002
  6.690233513448604E-002  0.104183203019127      -9.981805686232577E-002
 -0.302350618225913      -0.167321552348882      -0.168455931407096     
  0.139226103560483      -0.371557887991472      -0.574426404149418     
  0.286013927336883       3.701675003276049E-002  3.145701036820051E-002
 -0.410770805407739       0.358373493493036       9.226165802276477E-002
 -0.495287307224699      -0.838218088094624       0.151020724134831     
 -0.255512783370694      -0.245827223545561      -6.447927144168165E-002
 -6.716535255996637E-003 -0.141291571124757       0.281012671188154     
  0.230312997587868      -0.258401481699450       3.609456898888497E-002
 -0.335076024565224       8.788517528979875E-002  0.245560072613198     
  5.136453349008225E-002  0.290440418263517       0.483729851760462     
  0.426545313126881       0.387546603009227       0.101833213291506     
 -0.518373849320074       0.452211405237970       0.180788124020211     
 -0.198191699000655       0.191383658885560       0.372942556878416     
  0.193867337178586      -5.026615165888355E-002  0.109019740375474     
  0.375390719851362      -0.321976082801441      -0.398667036803743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1819083219872        16.5580395296436        11.8598472553863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.58987114308018        5.48996973381355       -8.71497507087627     
**************************************************
     Configuration num.     65
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.030194658298314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00238035738106      -0.197445661021009       0.120255995331083     
  5.176208738840622E-002   7.99145712653588      -1.499304819712541E-004
 -3.668170879207548E-002 -4.193415692022427E-002   7.80397879880584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.121148053691189E-002  5.243067538564365E-002   7.76505762013612     
   4.08953741976379       2.008178262005055E-002  7.117425489711188E-002
  8.212841185530238E-002   3.98929716388338        7.75530102219310     
   7.98853311646280        7.65309324600898        4.01864302068218     
   4.08077393036000        3.99561052058265        7.81689499496903     
   3.94229260138301        7.83715538129738        3.95582897735425     
   7.86743189057606        3.72123131880020        3.97370018699081     
   3.88483605542919        3.81183006472960        3.94223885670016     
   2.04964805510460        1.95183005729345        1.95778254332596     
   6.03851128185974        1.81789062892681        2.00756514050803     
   2.05622631576294        5.93529053181143        2.01159023972478     
   6.01863505756143        5.85952865617487        2.04264653562042     
   1.96295333872019        1.92002840591455        5.86702690317146     
   5.95983699995541        1.84219993626130        5.92410079023558     
   1.98971220794242        5.93342454303336        5.86823424117475     
   5.94873584639550        5.82321839620021        5.93454618184683     
   2.19370291124280        1.46751137871427        7.80322463349771     
   1.71487358170390       7.031048791331991E-002   2.38679038753079     
   7.95248961532443        2.00785333538194        1.68564484192333     
   5.58850992412392        2.04609067282344       0.122237348950665     
   6.38325922338215        7.66823915047246        1.62003865116193     
   4.09599703831373        1.63320164548579        2.39959953701308     
   1.59595977213037        6.16720863743127       9.329674188878936E-002
   2.36746526549021        3.88854368265995        1.62795761320452     
  0.138703079906581        5.72281077342367        2.36491652976347     
   6.27925367240802        5.36221166468595        7.87759455281672     
   5.72274870792552        4.01949434384923        2.49613829469739     
   3.91228133872935        6.20674100972951        1.63268198895585     
   1.81814355384732        2.35310657194382        3.92040892239733     
   1.81066733157243       6.371322460827596E-002   5.48922764677272     
   7.88415660099628        2.05604677107019        6.26985735979954     
   6.46735790175128        1.60632423176669        3.94112885616600     
   6.22373645909125        7.73242846550980        6.25701258602896     
   4.10270143366809        1.62377405156588        5.53317653041198     
   2.45271288241501        5.68094650322866        3.89073501116299     
   2.17810462309208        3.79269483172988        6.25141095971474     
  0.135913204274431        5.66562875411945        5.47358248337388     
   5.82176234109304        6.27577910389967        3.97789110461438     
   5.66898868150624        3.94615176387894        5.62543374825414     
   3.88155613366326        6.15746090354999        6.31663919680047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.684785524805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119712546120617       2.338591398401174E-002  0.149877049300752     
  0.285932188143386      -0.186319134221604      -0.107977579105242     
  0.505073319112884       0.414956982562873       0.280508208682939     
 -0.267350712600250      -2.229818175640225E-002 -9.498084216384278E-002
 -0.174992307270524       0.160186639905263       0.200299819052050     
 -0.223256386280094      -7.337967200658072E-002  7.599266103590306E-003
  3.121372699534579E-002 -0.318583136556929       0.135112214381407     
  0.107964690802630      -0.626068224765692       1.563872552214502E-002
 -0.314313867882420       0.105721803795918       0.346367814617012     
 -0.261674266839196       9.155655230360643E-002  0.619147506364493     
 -0.700061710543959       0.166693402758413      -0.590247756511621     
  0.255706713580287      -0.388354282361172      -0.139075690972555     
  0.351655388329537       0.358097441640390      -0.229851637698035     
  0.450779269549479      -0.199006580283517      -0.215441358623818     
  0.335817762630122      -0.224357744314958       0.382091903407808     
  0.516498110707487       0.401216541227965       1.740624402994174E-002
 -1.182814066512432E-002  2.958572315235584E-002  6.250369383281043E-002
  0.368310011198912      -2.927167112242405E-002 -0.554090610078598     
 -0.217784489239683       0.353881267222161      -0.127812233846353     
 -8.232219390795624E-002  0.477639264847740      -0.367448578270961     
 -0.326025993284618       0.596643258298179       0.362220066682798     
  0.498663185235338      -9.358602819103605E-002 -0.418093284570055     
 -0.188646283331326       0.187830046021324      -0.691439448230237     
 -0.268834790662152      -0.798070790288076       0.115312552678469     
  0.129106814412365       7.823895255031209E-003 -0.200960378729285     
 -0.307193223997141      -9.844230637577382E-002  6.268711411399934E-002
  0.291442591766998      -0.472229603443155      -0.741283842599078     
  0.515715126124942       1.910050716284603E-002  0.108386114014803     
 -0.325736267022181       0.398938283238376       4.499620695486456E-002
 -0.501668921783362      -0.674395940168947       0.122976916653642     
 -0.372478213904938      -0.300125279088063      -4.785851864544628E-002
 -0.126255600213510      -0.108266293739796       0.119738452597288     
  0.262341366901985      -0.217526671546708       0.102308839085156     
 -0.111526158670537       0.254056454784069       0.354989557358116     
  0.115622618679252       0.254133067894485       0.746247851363401     
  0.417249719075529       0.348575179890103       3.081786158125481E-002
 -0.258219266070420       0.453792066605835       0.305870593852882     
 -0.248738808497250       0.248026438949874       0.259119148519272     
  9.222611535170991E-002 -0.181477850508547      -5.256523843407369E-003
 -0.113936161234592      -0.358220815650902      -0.413821581746590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.30857221126435        14.5725001397954        12.4807546568056     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.79264625404065        5.68388244016659       -10.4627192876886     
**************************************************
     Configuration num.     66
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.099729244436577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01175505427788      -0.205331925067240       0.122809158434860     
  5.175985656652404E-002   7.99288419267601       2.309368185430115E-003
 -3.669177814216106E-002 -4.194566809896828E-002   7.80612103800857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.062765766199490E-002  5.471531833805082E-002   7.76562655951737     
   4.09604721548137       2.313631013442081E-002  7.462780806074198E-002
  8.277154154170555E-002   3.99312157955665        7.75503569202039     
   7.99814202441316        7.64547098038226        4.02654730379922     
   4.08426739986838        3.99225907631787        7.82445082058307     
   3.94420894431878        7.83573625404809        3.95912634888314     
   7.87802898677688        3.70908473854230        3.97856207550246     
   3.88991849526112        3.80636638520243        3.94074733741983     
   2.05480649381926        1.96253454635987        1.95553796229585     
   6.04649409870366        1.80780133191741        2.00411441249833     
   2.06039045481162        5.93257665066096        2.01088031068446     
   6.03171961869445        5.84964112687891        2.04680979319944     
   1.96056888994712        1.92492257423255        5.86259946098246     
   5.96356364847273        1.83497175039308        5.92638614699283     
   1.99036829143548        5.92657471568036        5.87353465178822     
   5.96460764424690        5.81845704978808        5.94005736018640     
   2.19559454303770        1.45140599759940        7.79939263953207     
   1.70098402323355       5.985563047450672E-002   2.38192322552290     
   7.94805254997652        1.98819932641883        1.69075494932517     
   5.59055696422142        2.05199113422506       0.132658669517882     
   6.41319555899356        7.67608172248436        1.61105766559521     
   4.12707699731845        1.64287402202629        2.41917954422526     
   1.58932625304562        6.18442943056219       9.444339092098632E-002
   2.37656454312746        3.89517352311416        1.62253046478773     
  0.135650145858915        5.72870486488934        2.37914681579974     
   6.28305326250910        5.33752790622149        7.87310220877094     
   5.70744923387923        4.02314743518831        2.50951549877215     
   3.91193570919581        6.21966252174404        1.61932981401222     
   1.79985923217763        2.35503366774524        3.92481854616115     
   1.80883224319796       4.146512548743560E-002   5.49697682177285     
   7.89162973883305        2.06038038855270        6.26913268987648     
   6.49171720129315        1.60318848926757        3.95074645128593     
   6.23486100199447        7.72680930279972        6.25531376625679     
   4.09152203042772        1.60653304889794        5.53046635712968     
   2.45316883505098        5.67542212385987        3.87745102022185     
   2.18389048425368        3.80046687046877        6.26457689769501     
  0.116184740668313        5.67260383644783        5.47148820967362     
   5.82637892820886        6.27734022440553        3.98836261406996     
   5.68357585344648        3.93976685487989        5.64123594630695     
   3.91710516181845        6.14830229004068        6.30724137919262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.639860051589     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.007067238238898E-002  4.415784539840981E-002  9.942392876193402E-002
  0.269869180261883      -0.297726641310118      -0.275402878083682     
  0.437132595122809       0.375330915153884       0.264853783797277     
 -0.267080685864752      -2.825132865674332E-002 -0.108098406824859     
 -2.876100153356841E-002  0.243853328096752       8.921559915460461E-002
 -0.234174706897902      -0.190607120693668       6.187544859200064E-002
 -4.842706833103638E-002 -0.273714993086231       0.185505484322828     
  0.132173289050213      -0.559426092958675       0.187331575248578     
 -0.401614428994821      -0.206796611127983       0.338743670147581     
 -0.143536394558875       0.106889598692031       0.841640133998656     
 -0.827163241673403       0.310583272769210      -0.641467344313659     
  0.246112624813642      -9.155406138378365E-002 -0.152693544598467     
  0.345482169835953       6.773332545142204E-002 -0.126520052831055     
  0.406980808623230      -0.168332647893317      -0.230386688133398     
  0.403597625242288      -0.118035299967323       0.296604695286764     
  0.450194347887466       0.336530021862352      -2.043091257154876E-002
 -1.602992520499896E-002  0.197829371145067       0.110168066528571     
  0.543028613408143       0.174077070847729      -0.565001501083697     
 -4.082766609708879E-002  0.528520949494492      -0.218962494103316     
 -9.411201536861898E-002  0.422324921440917      -0.495900385498108     
 -0.555152580464490       0.249155967285781       0.504305297774512     
  0.177518583674115      -0.148615504353748      -0.463846718893100     
 -0.115343979953970       2.715702788716520E-002 -0.593235042511859     
 -0.338636460273117      -0.814819713152066       0.168051354521371     
  0.146657973837150      -7.233981275582721E-002 -0.296821021912058     
 -0.268696985564587       1.415776546836914E-003  0.265516362311713     
  0.422094338491146      -0.472476297444559      -0.824765248564317     
  0.586277873630057      -3.398263573045640E-002  0.176279478827039     
 -0.200722437458929       0.368833084283683      -1.718913137465021E-002
 -0.458779291272241      -0.362102995899395       8.506005942784693E-002
 -0.361693295461634      -0.316706043734338      -5.866625002518410E-003
 -0.235834127587198      -8.216686729099058E-002  5.422235047296067E-003
  0.261232212878421      -0.143874057323864       0.175211065259717     
  8.683696693981129E-002  0.359126331586988       0.414521988768865     
  0.151410344911139       0.200460176467908       0.831455793156874     
  0.346976041181088       0.274362230949888      -3.951685104699368E-002
 -3.848006682628278E-002  0.398044029475925       0.378343201163087     
 -0.259272855524668       0.238455639371335       8.541135928618902E-002
  9.730243669261352E-003 -0.238159225026259      -0.136332703314507     
 -0.454242519896571      -0.322586887804453      -0.351625168316885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.78303310741146        11.0506813755672        11.7346374342985     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.07008076331540        5.57809633318880       -11.7771115201646     
**************************************************
     Configuration num.     67
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.099729244436577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02099642494874      -0.211712338225803       0.125446305044757     
  5.176054557944513E-002   7.99490300789867       4.964350364130884E-003
 -3.670388552686013E-002 -4.195950913818261E-002   7.80869686603303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.997100935896739E-002  5.753208774400826E-002   7.76669866483081     
   4.10340903923018       2.617841461384961E-002  7.752716134047079E-002
  8.411011318298646E-002   3.99786076093041        7.75565249234786     
   8.00676861017262        7.63999200914624        4.03469389640350     
   4.08758377931827        3.99049397787058        7.83184728399791     
   3.94667913896415        7.83493859231350        3.96321999597337     
   7.88885376287806        3.69835720109147        3.98412115731097     
   3.89548421751761        3.80066663212450        3.94012241557602     
   2.05786262489976        1.97265617712075        1.95497407352320     
   6.05372571748121        1.79946894047920        2.00473956564814     
   2.06088708551947        5.93164405166390        2.00747462206404     
   6.04663088291735        5.84022847960980        2.05006523318532     
   1.95874540024919        1.93023056643405        5.85851829702556     
   5.96835079327600        1.82822236946365        5.92815658621120     
   1.99167686458536        5.92003290306630        5.88117720780585     
   5.98257503525570        5.81683905512833        5.94596936727016     
   2.19576065078855        1.43797705101309        7.79837387061143     
   1.69451377130362       5.097680057403831E-002   2.36916486178176     
   7.94484732086473        1.97781516491610        1.69421359110984     
   5.59081170203247        2.06619211769690       0.136595106054785     
   6.43395400294104        7.68848147522587        1.61038146867506     
   4.15974235684168        1.65280055479136        2.43212433762933     
   1.58090941452224        6.20270158670547       8.930688964070060E-002
   2.38086985591300        3.89271276510689        1.61852307669848     
  0.135612970740857        5.73458072454116        2.38849616016685     
   6.28057146185887        5.31477613943471        7.87335801357086     
   5.69924163066434        4.01973554992371        2.51035090991679     
   3.91903068465812        6.23130460893386        1.61048245664667     
   1.77938877330442        2.36426758555124        3.92942898703810     
   1.80036586477127       1.591584197740502E-002   5.50570319637919     
   7.89435608552311        2.06111431816060        6.26932370440188     
   6.51429510255860        1.60001228179901        3.95826335903030     
   6.24943957700662        7.72108970296055        6.25396735510288     
   4.08239279239522        1.59484746350932        5.53189257887920     
   2.45655282716964        5.67204683730725        3.87357422522263     
   2.19429277834013        3.81048289823480        6.27730504062993     
  9.513431901081509E-002   5.68635609418655        5.47591631164691     
   5.82792269799063        6.28379411343002        4.00021717575783     
   5.69644665513986        3.92993948432818        5.65692645293693     
   3.94613190247025        6.13693107538496        6.29254932856019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.624134247126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.422833870579582E-002  8.594303445375739E-002  4.687331745140757E-002
  0.248637786857816      -0.374347480006828      -0.404518528136760     
  0.338612712575305       0.319586850786314       0.246696002879329     
 -0.242157256643529      -3.788123376668252E-002 -0.118726531032228     
  0.125537182329203       0.295856322514114      -5.753741388714528E-003
 -0.250142674217627      -0.310247251243902       9.281816093907166E-002
 -0.138596858585424      -0.200430404800508       0.233833603822165     
  0.170655867936812      -0.454821181098448       0.330207098283265     
 -0.469810737398933      -0.491141666124807       0.295697528252718     
 -8.809096473512308E-003  0.166447244086059       0.883887283167657     
 -0.771391910799055       0.418439249643848      -0.604619902886620     
  0.186608868065531       0.153982882925321      -0.142345134277075     
  0.327216935829379      -0.184908826509611       1.192372486352051E-002
  0.347358315701298      -0.119275566471595      -0.217146047538641     
  0.421617239033925      -1.250498429208539E-002  0.183142716635625     
  0.337989464865632       0.187272720854177      -4.909358600041462E-002
 -6.661132769240775E-003  0.335883931123493       0.130687636107818     
  0.643577496947504       0.345492886864696      -0.491713993592252     
  0.123496389671587       0.650412773087469      -0.277876505256011     
 -7.993888382426281E-002  0.284302547622845      -0.531691070461769     
 -0.713361607345037      -6.598931711965650E-002  0.577635509368862     
 -0.203155928411206      -0.225196659705506      -0.448508405196519     
 -1.678391208153038E-002 -0.155410826000226      -0.426314374868929     
 -0.389860190154671      -0.706461251785868       0.210686909246324     
  0.118699959214930      -0.143210098919171      -0.365190965950465     
 -0.182040800483540       0.119950663192394       0.407651485009924     
  0.522511699810004      -0.399912685240609      -0.808405545467877     
  0.504021017827675      -0.105015119252884       0.233907183457780     
 -4.810035056175747E-002  0.277735179997668      -8.638440514458266E-002
 -0.378228731017701       2.082765032137846E-003  2.932139421177617E-002
 -0.277232098436930      -0.301264524035106       4.246729773691910E-002
 -0.328713845832594      -6.161263959477908E-002 -4.215316210864166E-002
  0.230691423932424      -4.091513401415980E-002  0.254301769052255     
  0.227080399464158       0.402450677308613       0.415411550847736     
  0.148646647898739       0.149691241488795       0.754365199624168     
  0.223425551791075       0.161792467917754      -0.120928926818718     
  0.132238351052658       0.273106526285351       0.380956102563177     
 -0.229932136838589       0.170555499651514      -0.104935627449484     
 -3.624145262896294E-002 -0.198171781075857      -0.279599057297624     
 -0.652596663954624      -0.232473322468885      -0.228150756583997     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.54800772844773        7.40396348887852        9.93731148928400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.41021754776640        5.11275016866854       -12.6700968786209     
**************************************************
     Configuration num.     68
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.099729244436577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03025846644764      -0.217676354733495       0.127758780073456     
  5.176546254749247E-002   7.99745124936363       7.448118367178271E-003
 -3.672036548621661E-002 -4.197834886033462E-002   7.81220295279026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.935189281440816E-002  6.039839533858238E-002   7.76858555274964     
   4.11170877427259       2.810343274229432E-002  7.988033185269160E-002
  8.579356461243472E-002   4.00310445372641        7.75738423642213     
   8.01475084341212        7.63570680723193        4.04306291126008     
   4.09105704545840        3.98943663929939        7.83968812005971     
   3.94911677648528        7.83515097205636        3.96711818672798     
   7.89955397506603        3.68818914405288        3.99026002514151     
   3.90152861722135        3.79389817512007        3.93970506955095     
   2.05853833011885        1.98046495560443        1.95679273082355     
   6.06129733849662        1.79355297428524        2.00883772347764     
   2.05846320127180        5.93343613384228        2.00182055015098     
   6.06282129532659        5.83248872663846        2.05191607592762     
   1.95798097884673        1.93542114339146        5.85525209593139     
   5.97519330651022        1.82220595845630        5.92919299403665     
   1.99442892193349        5.91388186984707        5.89026447918358     
   6.00244715387372        5.81694316085635        5.95107891144350     
   2.19315290919869        1.43031060391375        7.80044271586868     
   1.69619509047736       4.560573385937849E-002   2.34992245406773     
   7.94265500711074        1.97832160472867        1.69427198037787     
   5.58862874652792        2.08416561466926       0.131689755646228     
   6.44592494437136        7.70082791612238        1.61685550230963     
   4.19010782163623        1.66182902333321        2.43903212340340     
   1.57302773976465        6.21857217762078       8.172946674605559E-002
   2.38073169415151        3.88251887926504        1.61582254599366     
  0.138338009206702        5.73948937704519        2.39079143691414     
   6.27532161108444        5.29587097638455        7.88302795744961     
   5.69866484802784        4.00834304513357        2.49962388406455     
   3.93308198317501        6.24068270397268        1.60547229747598     
   1.75930785124070        2.37989434452555        3.93271009035760     
   1.78629416756171      -8.733729276329561E-003   5.51667459011871     
   7.89229659464402        2.05760136193198        6.26971859999403     
   6.53189660472253        1.59634877158260        3.96226100365990     
   6.26780463218014        7.71548615085574        6.25528811948926     
   4.07745221201806        1.58672131356103        5.53787726293488     
   2.46243318672816        5.67290772250293        3.87692135424654     
   2.20851113582157        3.82219714917562        6.29000932514041     
  7.417607866058988E-002   5.70547279480183        5.48761314029426     
   5.82717470298495        6.29448988300191        4.01116125600148     
   5.70759736324436        3.91613036116733        5.66841964615343     
   3.96752848252123        6.12340609310461        6.27636726606709     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.640432440348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.123218326913204       0.132872926772418       1.912953551355750E-002
  0.211036213644631      -0.405477047662939      -0.490663208555918     
  0.230017928205624       0.264500153291340       0.238452762438810     
 -0.202016857437177      -5.243892694167258E-002 -0.145484716366172     
  0.260272558319353       0.326659909181000      -6.533576381818321E-002
 -0.255388833816616      -0.422504715959589       0.107425018973817     
 -0.239956446530433      -9.556892618053463E-002  0.255681267913861     
  0.230181420031729      -0.313011751476926       0.415399210163336     
 -0.520381356665786      -0.713517686493813       0.201224524938666     
  9.990615945620178E-002  0.258058043452620       0.751163144445499     
 -0.570363914929027       0.462143610072175      -0.496943840986666     
  7.675483950778349E-002  0.287277570092028      -0.106739987188392     
  0.300396335554594      -0.362729714690940       0.184283928589394     
  0.251802442399300      -7.147838173377287E-002 -0.178790098028587     
  0.410675834747835       9.100249267898780E-002  6.325025300121452E-002
  0.164288938553175      -1.027563398653995E-002 -3.747071422145927E-002
  1.948320641945517E-002  0.409413074658902       0.130649269574402     
  0.641302262891034       0.479908929394616      -0.341375880781164     
  0.259831752745721       0.682931738053222      -0.291533358853432     
 -2.819964738038196E-002  9.014977760207463E-002 -0.450449805830738     
 -0.759251481160971      -0.268851255152291       0.568232103900481     
 -0.573013613437965      -0.307962408236084      -0.386935594639128     
  7.930217445205053E-002 -0.307778830583529      -0.269173607666163     
 -0.403824437628764      -0.509574455312509       0.241181173035175     
  6.098651285588495E-002 -0.187473716245623      -0.366906755598846     
 -7.538851921099755E-002  0.225905996555127       0.410414705195820     
  0.567670429933077      -0.260141793663142      -0.693381963144803     
  0.305590015286717      -0.177128148973051       0.275427840377804     
  0.105558303386420       0.136985803583882      -0.138169986985533     
 -0.279524468087770       0.333300582838592      -4.003634572565790E-002
 -0.125659385517893      -0.255653450236485       8.250475413186661E-002
 -0.367447638584903      -5.714161399331591E-002 -2.167766607391131E-002
  0.178659819380891       5.838870670230515E-002  0.311208022858957     
  0.296083781044109       0.387007248497973       0.355489152881593     
  0.112364399988015       9.890836695586618E-002  0.583560554323266     
  6.267831187458549E-002  2.934594418025493E-002 -0.217642097135724     
  0.270534204384473       0.108641788562275       0.315802785626126     
 -0.158301034807941       6.190763372202745E-002 -0.272315468385139     
 -3.484277338493753E-002 -5.703707747335059E-002 -0.394528459000719     
 -0.719023286434193      -0.112343785180849      -8.878877686803865E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.958433715389607        3.51156046287126        6.69301402071152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.88100049768087        4.32791853557943       -12.9183954874620     
**************************************************
     Configuration num.     69
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.099729244436577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03931246207527      -0.223656581344871       0.129287966391045     
  5.176536004957417E-002   7.99970829665844       1.060348008658107E-002
 -3.673919720264570E-002 -4.199987708728497E-002   7.81620937235487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.941927247046232E-002  6.393220622631784E-002   7.77082851778568     
   4.12015917146791       2.954890735261873E-002  8.077812729619137E-002
  8.757739706662093E-002   4.00858820303435        7.76043421737356     
   8.02195389455775        7.63153675921007        4.05175506099732     
   4.09459375963637        3.98863594966907        7.84714807945819     
   3.95143440097268        7.83466504266057        3.97152548857691     
   7.91009894382763        3.67804489746014        3.99638637302662     
   3.90779712111239        3.78641668491079        3.93977825026183     
   2.05704515355332        1.98510895797320        1.95986613666292     
   6.06838255600599        1.78978516894813        2.01685882182257     
   2.05422524427644        5.93630802215906        1.99555430071164     
   6.07970635802259        5.82553938619093        2.05276447515500     
   1.95793466274796        1.93848704873690        5.85206908805263     
   5.98394423624340        1.81664068203245        5.92970409686400     
   1.99905929888025        5.90843166402940        5.89994919551157     
   6.02304505607766        5.81661279047999        5.95632364365321     
   2.18987335650580        1.42705232633368        7.80707495323098     
   1.70600284890203       4.715739041685329E-002   2.32744288392825     
   7.94445631188667        1.98893202840330        1.69108138357865     
   5.58678126647791        2.10279715566006       0.118996577286355     
   6.44718426935472        7.70914798366728        1.63009018803766     
   4.21108623231629        1.66712955573109        2.43954845492185     
   1.56780804835557        6.23040097954122       7.282252752385389E-002
   2.37567267878962        3.86886218081415        1.61733688982650     
  0.142831284247059        5.74173626488881        2.38805532196742     
   6.26967758436880        5.28159609902024        7.89963917058559     
   5.70686240752883        3.98900290921484        2.47852783890988     
   3.95025425468065        6.24570666469297        1.60558102151733     
   1.74224654690577        2.39774579240541        3.93281116264097     
   1.76635307884870      -2.893727836267265E-002   5.53062459086456     
   7.88912935864206        2.05036060681586        6.27127926795097     
   6.54426728705562        1.59315917557955        3.96522479041171     
   6.28890297942748        7.71153082954409        6.26167722205135     
   4.07653954543002        1.58277415097418        5.54816590065588     
   2.47026509758181        5.67581149109890        3.88661123180041     
   2.22414434289926        3.83432161061441        6.29839174215152     
  5.594370492830528E-002   5.72707420549571        5.50536919341182     
   5.82430337131612        6.30342417919597        4.01941267817158     
   5.71718584596062        3.89990750023087        5.67305184497375     
   3.97879195139678        6.11055857519873        6.26114630360473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.679872181099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.144759970252217       0.174303743477187       2.928549099119739E-002
  0.169036825426419      -0.408798408399599      -0.512167101914591     
  0.128290376861374       0.214910746150230       0.239475846495602     
 -0.159171023881642      -7.302316042099774E-002 -0.184951901206889     
  0.349360281159515       0.335026192658326      -7.942816457751939E-002
 -0.248199197127524      -0.515340112415296       0.100720937256098     
 -0.333034517412970       2.355441148450291E-002  0.250445307350688     
  0.304184851015219      -0.161873662415135       0.432411247107376     
 -0.543346791451094      -0.848168723147311       8.668751553619304E-002
  0.178448210263623       0.365731163083464       0.485097310608520     
 -0.290154202804169       0.465786635241757      -0.352132225570841     
 -6.985872170225062E-002  0.312347248502203      -5.763320997152126E-002
  0.279753497353713      -0.433207521298835       0.363849712787739     
  0.130681805620149      -2.909902631899922E-002 -0.113759392341417     
  0.367630609435649       0.178709379604837      -3.996962349729850E-002
 -5.141360552941159E-002 -0.181910161602693      -1.015729069489492E-002
  5.003202152713960E-002  0.445716488927936       9.236297268179929E-002
  0.543033686587248       0.530551801624998      -0.134344327992723     
  0.301845282982401       0.617476330218436      -0.251645759081558     
  4.094818745422261E-002 -0.124826826905069      -0.283773621443028     
 -0.683255707796102      -0.339353064774944       0.485086827842524     
 -0.824179387158343      -0.372784160168019      -0.304748872785593     
  0.154469075572082      -0.416824112762894      -0.144976713154384     
 -0.363716425570762      -0.288573862230996       0.226838372674519     
 -8.256840493021056E-003 -0.188155185212408      -0.324706382608832     
  2.956042388538920E-002  0.307428605585220       0.303519913179720     
  0.549101907221894      -8.667315488565219E-002 -0.498951164796389     
  6.590793202979607E-002 -0.237169295034291       0.291234250676024     
  0.245946670543134      -2.848281554990293E-002 -0.154534436900461     
 -0.166587178970868       0.589989586655308      -0.121039207216025     
  5.391751512377542E-002 -0.196616687254596       0.108197981658595     
 -0.365610983771523      -7.987138631878521E-002  2.581614730903534E-002
  0.105886482073535       0.112057828056749       0.322946030464429     
  0.303952674815939       0.321021640319541       0.246574910274172     
  4.753578217732097E-002  6.939953090590638E-002  0.390631381025827     
 -9.762122552848435E-002 -0.113419028721500      -0.300081514393950     
  0.400221074029732      -6.476639390741082E-002  0.203624376344831     
 -5.763424281315840E-002 -4.637308321398338E-002 -0.381187213132710     
 -3.514973169766872E-003  0.142312414286147      -0.456063580913877     
 -0.672691451701394       9.806186830211353E-003  4.642218347647065E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.33302819167198      -3.956906843682343E-002   2.46447284332970     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.45624692938518        3.17350891773712       -12.3299722471200     
**************************************************
     Configuration num.     70
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.099729244436577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08693916348176      -0.260091132340783       0.120684185101314     
  5.179989454929927E-002   8.01736540263566       2.771435259782245E-002
 -3.681798856980717E-002 -4.208995057796077E-002   7.83297211812520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.721154796241892E-002  0.100404101342817        7.77751561025235     
   4.13896539514975      -2.025447983684535E-002   7.88929295051105     
  9.491925592882161E-002   4.05783383428148        7.77689685542159     
   8.05149082750687        7.60388478958009        4.07107909903192     
   4.12846249791891        4.00100843133098        7.86914999488678     
   3.94430852029794        7.81516865180113        3.98248693147705     
   7.95167243151878        3.62434093093062        4.01699714303277     
   3.95790478726733        3.74183709322000        3.93117061410491     
   1.99419357424193        1.95233577173221        1.95754753623974     
   6.09953452501286        1.82092503085962        2.05669759386331     
   2.04659085902109        5.99365541349613        1.92891810371618     
   6.15152385164881        5.80882946225193        2.03978413391894     
   1.97014675315511        1.91829803785695        5.86824642719446     
   6.04538976204804        1.79073809495149        5.92265520687666     
   2.04152909595711        5.89284415192944        5.92814874040841     
   6.11030928718751        5.80210329717752        5.96164020501599     
   2.20591503009717        1.52531759201069        7.84752335532048     
   1.84491681481325       8.462100045301900E-002   2.27659667901051     
   7.98908966902678        2.11427299740690        1.65528636773576     
   5.57651401416321        2.03926900061898        7.84963490259958     
   6.31711894808238        7.73826559342971        1.73847243150458     
   4.12825442275211        1.61189768213538        2.34869141285533     
   1.53644161303742        6.13222392565122        7.81034009803907     
   2.28413692918398        3.84592343534245        1.66586828961951     
  0.151495227019227        5.75555173481271        2.29648273941528     
   6.31742711829460        5.38949428261906       0.141386104706784     
   5.91809508913865        3.87224350116534        2.32811004151861     
   3.93239443328707        6.14782055291587        1.66069338999135     
   1.75272148325623        2.43021646061844        3.88871797373417     
   1.64416203363277       5.726812243201402E-002   5.54191499644097     
   7.94345734644996        1.97430073599936        6.30150779959596     
   6.52786801502260        1.54738606682424        4.01267684614653     
   6.37014146385662        7.71941727738453        6.37022591259406     
   4.14324415787244        1.59342614663852        5.57368133323550     
   2.48880229808528        5.73260836991206        3.97419003035404     
   2.24525736394860        3.83599808421663        6.23801778044329     
  7.728068406729673E-002   5.76109719444824        5.58874457821094     
   5.85908927593841        6.27579411398714        3.92125930418214     
   5.80342477840300        3.91884370787948        5.53246773612012     
   3.96314762968782        6.11311001954192        6.26929739111661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.698448138231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.198690377069394       4.508046373997694E-002  0.159129309485371     
  0.152721041672384      -0.185603040132284       0.165569357112955     
  6.376952392879498E-002  0.200286006220382       0.311981415597753     
 -9.313045122956846E-002 -0.188687389955534      -0.332710547356666     
 -0.242201521393979      -3.260767449794179E-002  0.161662278631958     
  7.223191896621989E-002 -0.445884237473102      -0.311131401303171     
  6.251110378133501E-002  0.557858758288440      -0.213750631097101     
 -0.109687675438730       0.291578037100357      -0.150506397772284     
  0.350757046121772       0.668432055890804      -0.101734516706254     
 -0.520932982854751      -8.841066464937736E-002 -0.628469286467905     
 -4.891567322108496E-002 -0.534115985409687       0.689499049518798     
 -0.398114031809576       0.168711518086148       3.417409465462013E-002
  0.200455924105293       0.670680907169877       0.162636842742634     
 -3.589964942628087E-002  3.822516870954611E-002  0.301075379017117     
 -8.497095648434104E-002  0.349693529836934      -0.576095910976827     
 -0.449921911992880       0.179722237569632      -0.119719061330568     
  5.456420625756944E-002 -0.324957732059285      -0.203980623277158     
 -0.685467587980240      -0.518481088628434       0.279883584247893     
 -0.147722721846597      -0.801181111648320       0.424502241378785     
  1.585443008703184E-002  3.548423685581811E-002  5.322515927157280E-002
  0.454444526259691       0.194590545647397      -0.464269835777010     
  0.581610825893320       0.230110461917487       5.703528569274926E-002
  0.173801564917811       0.297313442236125       0.142056569190222     
  0.344571509413082       0.156405828772613      -0.305192187378532     
  7.655941709031724E-002  0.266298004961722       0.128972885119059     
  3.467600730791824E-002 -7.337634836956293E-002 -0.546048046561866     
 -0.558693563394971       0.317918440568836       0.501359622752697     
  0.294991607524456       1.880846207731691E-002 -0.300649930931444     
  0.191975095827415      -0.418656605699196       0.345558748236274     
  0.270209180280125      -0.186366058552743       2.181046660266177E-002
  8.716413393936212E-002  0.148129024939702       2.341298594252552E-002
  5.529396605268594E-002 -0.126125905478831       9.355729523578213E-002
 -0.111905855423175      -0.455068704311408      -0.326054179218281     
 -0.302633479950014      -5.480961234470894E-002 -0.220924753114007     
 -3.701593083079589E-002 -1.219082935194184E-002  6.514711826136993E-002
  0.176760810353186      -0.460075058518763      -6.929685834493082E-002
  0.220462280324796      -0.178750014342709      -0.440833740727167     
  5.770666802547787E-002 -3.232204162486872E-002  0.726452677235148     
  2.253243939494493E-002  7.064658537740651E-002  0.241520870894678     
  2.358391105178912E-002  0.207881374026298       0.232438275445076     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5365350918075       -16.2829584584936       -17.1938691509612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.8274938585683       -4.17265812403242       -1.59296169921306     
**************************************************
     Configuration num.     71
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.043703265358207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09066585934114      -0.263341412971426       0.117834329595397     
  5.181410553309917E-002   8.01883285742917       2.670565794893305E-002
 -3.681899219088706E-002 -4.209109790738259E-002   7.83318563701211     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.928647234719762E-002  0.106410744172034        7.77755416157825     
   4.14736428432939      -2.187049791075457E-002   7.88425050434708     
  9.502645547866910E-002   4.06597405112720        7.77691016839582     
   8.05172417851659        7.60103909835528        4.06529189295554     
   4.13162248785601        4.00394317666167        7.86811584312016     
   3.94186522494738        7.80839099085325        3.97711483833681     
   7.95383726947589        3.62210681232469        4.01576120401686     
   3.96391258088829        3.73916320141670        3.92538344563598     
   1.98476185458742        1.95082907521453        1.95195600285184     
   6.09439743699146        1.83125504047458        2.04889511705896     
   2.05240593919381        5.99853966104733        1.92102549626545     
   6.15241951745986        5.80992337475611        2.03544606614318     
   1.97530226640857        1.92043968237886        5.87292845337857     
   6.05056152041120        1.79115651173845        5.92379480488658     
   2.04505602105612        5.89464978359433        5.91810197919755     
   6.11170472229224        5.80270387733003        5.95471905964627     
   2.21048983956048        1.53708249528311        7.84466096714927     
   1.83752390731207       6.115156216404725E-002   2.29420518583234     
   7.98956263564875        2.09969380231804        1.66645449113181     
   5.58376615408266        2.01963238272040        7.84048808793557     
   6.30895789384911        7.75994913662563        1.72695817949138     
   4.13575985843154        1.60991493258471        2.33012983463199     
   1.54536603777293        6.12625964254988        7.79822317298153     
   2.28340387757514        3.86461555131031        1.65854721813940     
  0.153469362724857        5.76783366715087        2.28486620427307     
   6.32222488117882        5.41188110799167       0.126238267059764     
   5.93694105283683        3.86980239096966        2.32925393996200     
   3.91630767591563        6.11603823155436        1.65627935056842     
   1.76734072691536        2.40874499799514        3.89037040389019     
   1.64261551563332       8.509035909386192E-002   5.53395304322622     
   7.95462898296998        1.96853120993167        6.30323924088673     
   6.52189676037653        1.53755935083755        4.02527591057404     
   6.36771578221442        7.70432135675358        6.37549548077255     
   4.14568035311356        1.59802678081861        5.55918710117867     
   2.47589530131977        5.74517093452376        3.98075689577965     
   2.24539185133508        3.80977119347039        6.21446259768169     
  9.762441813660519E-002   5.74537641647368        5.56983201194481     
   5.87752153665849        6.25623329730866        3.91467916629729     
   5.81883769483257        3.93956320740234        5.50171804469043     
   3.96393810421554        6.13140641819532        6.29466341316067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.723524938076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.246284671238764       8.319607588503917E-003  0.143964818172938     
  0.153023799527545      -0.176264901002604       0.183929760802139     
  0.111635041343451       0.157455524578455       0.315284929771032     
 -2.449419728882601E-002 -0.149088099129639      -0.327449229112200     
 -0.343970663133992      -5.528166158455943E-002  0.107738579408295     
  8.251608794834644E-002 -0.280710308107588      -0.274097783483554     
  0.175283656441921       0.501234126935620      -0.234084167266180     
 -0.215268679107403       0.227943244351447      -0.137888583033200     
  0.443715190787409       0.601161344014337       3.939301573464200E-002
 -0.396078669801241      -0.294415775581516      -0.500132060347064     
 -0.388019485146102      -0.631169065714398       0.733721556362355     
 -0.283307814161634       0.287327730469793      -6.172688107273186E-002
  0.188212395797485       0.644210675539792      -1.143316987872052E-002
 -4.153612711528644E-002 -2.977220522046769E-002  0.206144376961703     
 -7.806188034024265E-002  0.312090016343410      -0.451930185183974     
 -0.344045713440916       0.244290387966590      -0.130952719383254     
  3.733172946979001E-002 -0.399361633129420      -5.576288384841209E-002
 -0.553791360974000      -0.183473589671702       8.426281881915501E-002
 -9.756037457561549E-002 -0.665386267524359       0.296995599490183     
 -2.304454473603143E-002  0.264140135493276       1.935533542786229E-002
  0.400165999836977      -5.922663482030677E-002 -0.372213724335757     
  0.467573395525943       0.257991796504071       0.122697949309471     
  8.262262441773589E-002  0.330755583843843       0.112791039224386     
  0.272452748190450      -9.893085170793674E-002 -0.260859674245840     
  6.089776106768604E-002  0.215447145841028       0.105423667079543     
  2.706574435902977E-002 -0.248089348661575      -0.397456660079498     
 -0.603440498874587       0.299858967176554       0.376205952335188     
  0.666329745690630       0.154663783723962      -0.291780718477458     
  0.109875693818094      -0.245550666777275       0.164174592149353     
  0.235030357477159      -0.512096196556788       7.795781628386919E-002
 -1.214797259777878E-002  0.202262170614325       7.063997951333524E-002
  7.239459695617992E-002 -6.697338491620453E-002 -2.531122813663396E-002
 -3.722876207655728E-002 -0.348844762961455      -0.375408542630743     
 -0.248987075986085      -7.257141289030705E-002 -0.172730277877758     
  0.154963750337881      -8.198161451687486E-002  4.506765861505225E-002
  0.312129048894694      -7.311257888619255E-002  9.107247503051193E-002
  5.230328287093048E-002 -0.104627356360676      -0.336624010103492     
 -8.873247346697351E-002  0.122178870710255       0.725350378646450     
 -5.986726071386174E-002 -0.137541439781820       0.378036088777074     
 -2.392305173588710E-002  7.405435044422529E-002  2.929232370448383E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7970202998404       -18.0093824883224       -16.8370889575524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7328995314270       -2.69318567756566       -1.79085256540782     
**************************************************
     Configuration num.     72
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.043703265358207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09355353634026      -0.266685334838912       0.114860999162354     
  5.182471409607143E-002   8.01926551649460       2.503251354689618E-002
 -3.681726406162976E-002 -4.208912232756782E-002   7.83281798009154     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.067779187279521E-002  0.112813048488875        7.77748194279583     
   4.15577983880946      -2.363832160001865E-002   7.87882616270189     
  9.480518520897702E-002   4.07391302453149        7.77618516631929     
   8.05191875049124        7.59692990551925        4.05775905228538     
   4.13418826290186        4.00684575852739        7.86689367453952     
   3.93933199621476        7.79990315787752        3.97031510335472     
   7.95525674223280        3.61976380824525        4.01325089998937     
   3.96898133671621        3.73586011141734        3.91904110587592     
   1.97638559281423        1.95104748717381        1.94661514923110     
   6.08685757136258        1.84099473952024        2.03942601039315     
   2.05686487743917        6.00001932948125        1.91545494907880     
   6.15084056980643        5.81086529548297        2.03001188451483     
   1.98134115567419        1.92445612824798        5.87691346638811     
   6.05587380821471        1.79154137290773        5.92527151658063     
   2.04846531429825        5.89697933722948        5.90456136611548     
   6.11048418334766        5.80416884148051        5.94655928813792     
   2.21487588975210        1.54197474725358        7.83995027793789     
   1.82072451620773       3.536977571957485E-002   2.31142208528163     
   7.98826553666725        2.07626894694965        1.68006256548202     
   5.59038045064190        2.00572776113079        7.83232232012604     
   6.30604778134538        7.77998201655388        1.71042616255777     
   4.15154914359649        1.61295143103032        2.31317816887291     
   1.55670427913811        6.12452292294820        7.78743212026679     
   2.28655095139342        3.88115583263032        1.64735889384790     
  0.156979305113206        5.78173680884738        2.27559808232465     
   6.32707632392969        5.42904528902222       0.107062839039453     
   5.94692248009313        3.87316764614951        2.33620433663906     
   3.90792493182011        6.08402573796295        1.64647804780615     
   1.78200577120575        2.38121336896734        3.89400656173947     
   1.64581091506134       0.105979925817813        5.52609259908610     
   7.96167208000935        1.96449871038398        6.30593682604774     
   6.51684810937299        1.52661093523590        4.03764877095805     
   6.36397716184331        7.68357061370951        6.37421481480824     
   4.14474480022643        1.60268006463767        5.54237739173151     
   2.46617267941193        5.75622557720605        3.98754675029923     
   2.24795852665511        3.78328640300115        6.19253660813721     
  0.118565990988617        5.72755327601745        5.54344533669441     
   5.89365261272472        6.23541072533168        3.91584178680374     
   5.83279709620871        3.95711275993147        5.47679805792821     
   3.96361678785147        6.15010883100974        6.32030886895851     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.699672178955     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.267318665881885      -3.201515131601920E-002  0.121062582014428     
  0.134077502001868      -0.165011446679903       0.181095089449710     
  0.168270438619032       0.109586222346926       0.310863769858255     
  4.647925053565306E-002 -9.626833057301823E-002 -0.294198424481418     
 -0.427906356034135      -6.491148716994577E-002  3.052022049741205E-002
  8.021669421117077E-002 -8.725434557261547E-002 -0.203751821074721     
  0.253115407822691       0.424728303522986      -0.236892211671040     
 -0.281251946043494       0.151581173518448      -8.505832834849410E-002
  0.502558735644897       0.451327952279932       0.166419265151062     
 -0.197731259480865      -0.462315474538475      -0.351671412379201     
 -0.617582701564194      -0.675971828161077       0.715455398286456     
 -0.170070381705886       0.401681997488108      -0.118449683866899     
  0.165554730913674       0.445224816648866      -0.181003494429547     
 -0.111019608002724      -9.127659243870063E-002  8.758176717512565E-002
 -6.779355391696902E-002  0.289969376930737      -0.231664509180194     
 -0.246490417910588       0.226919090124865      -0.145438504138630     
  1.648457447510044E-002 -0.427972145457670       0.124305575418122     
 -0.343618662268841       0.160493274993380      -0.110798358499276     
 -4.697536016796017E-002 -0.454194702984508       0.144294271076624     
 -4.384362255192645E-002  0.436751630777374       1.437447121760561E-002
  0.321904671474357      -0.317955467977128      -0.251928465066387     
  0.237841241022465       0.242296622629851       0.189207086548299     
 -3.728327766268167E-002  0.314277140306134       6.625944120747047E-002
  0.159951418142753      -0.311456257353893      -0.185495405888494     
  4.574308523668565E-003  0.123488959988538       7.214388438771012E-002
  4.073366194054193E-002 -0.401140277489319      -0.210855703248401     
 -0.586840571387509       0.230250899417658       0.224126927751582     
  0.927298826475532       0.297081931786782      -0.225609074393900     
  2.854904604009765E-002 -3.078490113913579E-002 -6.327028304901415E-002
  0.176853843638704      -0.787919096409893       0.118957028390053     
 -6.020120607043073E-002  0.244361271632696       0.114600565816116     
  8.384447597799168E-002  3.943433510488785E-003 -0.177603753188296     
  4.947613647935880E-002 -0.139590012894839      -0.378055847582586     
 -0.135827240147249      -9.486369623539678E-002 -0.108556951534613     
  0.346605604601106      -0.161636090507199      -5.509008168453999E-002
  0.419559983624829       0.405262955132280       0.247664990131121     
 -9.185355712227422E-002 -3.904545957496263E-002 -0.189371480703517     
 -0.217173969176083       0.283838697099229       0.611712051648624     
 -0.147491336996753      -0.335875125075439       0.471644238560643     
 -7.432346800631595E-002 -7.554037373793138E-002 -0.197570639775893     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0762136158217       -18.6341826089151       -16.6677212177194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.9378973177457      -0.927526802134860       -2.33606097821256     
**************************************************
     Configuration num.     73
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.043703265358207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09532184646159      -0.269034584476923       0.111633414641223     
  5.184061233663029E-002   8.01997126986054       2.260473194549307E-002
 -3.681160452218863E-002 -4.208265239955798E-002   7.83161392152224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.113599425187156E-002  0.119098040230405        7.77635492725549     
   4.16442349868893      -2.479244445502834E-002   7.87291041167385     
  9.449577050758330E-002   4.08270930448303        7.77452418992980     
   8.05126363502582        7.59442565839237        4.04798711951339     
   4.13533059915668        4.01007619636388        7.86423282948809     
   3.93632734379839        7.79194956566665        3.96146935405676     
   7.95616048994706        3.61871267624834        4.00917109551761     
   3.97298543348510        3.73297872432669        3.91160341079653     
   1.96967723758832        1.95382078461230        1.94254476311537     
   6.07762877626768        1.84913447580543        2.02762510241558     
   2.05953981552770        5.99939248387887        1.91260635858389     
   6.14772387417874        5.81476478865932        2.02376770886356     
   1.98807628311110        1.93033945661745        5.87920330257841     
   6.06036093889208        1.79248726642937        5.92584197414954     
   2.05108015786477        5.90127755752906        5.88901485802333     
   6.10738656296877        5.80746153815476        5.93632759312534     
   2.21946937480286        1.53992178048884        7.83546627697651     
   1.79898180311607       1.177497928405469E-002   2.32479315632333     
   7.98543020312995        2.04685203910945        1.69410463563848     
   5.59405728818311        1.99818469775487        7.82462581917558     
   6.30671500272124        7.79572862042780        1.68969693714227     
   4.17153957690843        1.61976103672922        2.30004710743984     
   1.56856248748396        6.12833315136470        7.77668280812226     
   2.28906128502762        3.89242388909662        1.63296148587177     
  0.161709222870565        5.79802865356516        2.26840028645591     
   6.29489034960630        5.39937336139263        7.91636359690685     
   5.94645964685721        3.88170385299335        2.34388434537465     
   3.91241189826884        6.05900453719231        1.63285672044687     
   1.79578804202582        2.35248240204178        3.89723375703127     
   1.65279272265625       0.116831707227325        5.51849164645257     
   7.96437452403617        1.96268813127633        6.30940774493689     
   6.51378419149162        1.51626760201839        4.04716000632127     
   6.36049555423900        7.66357868780379        6.36348503899386     
   4.14039422136579        1.60743142860670        5.52454700549840     
   2.46189374383885        5.76642476657626        3.99386746704790     
   2.25466913875370        3.76387863496620        6.17274420544970     
  0.138009364729719        5.70908836359512        5.51328796332227     
   5.90528496918749        6.21825370131099        3.92413286583085     
   5.84381964249619        3.97055814912939        5.45825776494485     
   3.96241811864244        6.16786915234020        6.33961576319283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.634300755446     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.252452877693347      -7.149051213855111E-002  0.102210757857015     
  8.149104018049004E-002 -0.175079257278865       0.147081998612542     
  0.216756066630804       6.496611908853406E-002  0.280890034071295     
  0.111995867308582      -3.698225688313462E-002 -0.238335402754710     
 -0.470787650117683      -4.648462985467022E-002 -5.804552454749917E-002
  7.067201478501538E-002  0.104873305618651      -9.258267496810765E-002
  0.272762338309649       0.337931469029925      -0.220645652753557     
 -0.297339042934865       7.813273484663585E-002  3.209932018491657E-003
  0.528975046143353       0.239829746430229       0.241783367872992     
  6.704558943429967E-002 -0.575545467142182      -0.189568340140109     
 -0.646300027561492      -0.656791223478374       0.628377742648414     
 -9.613007249173262E-002  0.465828911782136      -0.141874686498830     
  0.134340958966519       9.646350451834901E-002 -0.317233032769661     
 -0.221227128130648      -0.134506913311186      -4.185062010992530E-002
 -4.437380547241576E-002  0.294615262867911       3.497418013579030E-002
 -0.182509947380521       0.131668093412049      -0.155053624333670     
 -8.823143785286230E-003 -0.402215196368797       0.278883195188159     
 -0.102280477317840       0.447832666992687      -0.276137855260971     
 -5.490963387422760E-003 -0.204507676559513      -1.608875024910875E-002
 -4.460357164018817E-002  0.546245102009617       3.435018385546787E-002
  0.238379798454744      -0.521598597833946      -0.123110908038966     
 -6.741976883693819E-002  0.201375747065348       0.241806305164348     
 -0.162088893662038       0.256355110576423       4.252787289763959E-002
  4.640988071269925E-002 -0.427421517554257      -9.429441197182378E-002
 -8.341901813725965E-002 -3.148957732529322E-003  4.060792451081712E-002
  7.209900270474794E-002 -0.515382316334596      -7.998688266872970E-003
 -0.505685531786737       0.138759863163819       7.426069908597591E-002
  0.943881090273108       0.403111182680725      -0.110550536969873     
 -4.802345500373953E-002  0.189759049300064      -0.278449550119400     
  0.111681638354380      -0.921533347851471       0.154729079291590     
 -4.740867170847683E-002  0.279226485500129       0.145508532308214     
  8.606034154363514E-002  8.405126784073332E-002 -0.332900982185300     
  0.139090158688421       0.132204088414135      -0.324191106080546     
  1.270272944193244E-002 -0.113437906706788      -3.748056722997369E-002
  0.504812672443207      -0.248328206361577      -0.242051685445037     
  0.479753034332423       0.836084007431625       0.380665668783411     
 -0.201850810231986       1.691006975284556E-002 -2.770618841653739E-002
 -0.302734095344077       0.427495135518438       0.386466049218512     
 -0.221878590653688      -0.508245508921057       0.517818835404747     
 -0.116914230623229      -0.210211889719848      -0.394470205333494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.6052519127949       -17.9754813890004       -15.9983867242971     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.0949575488741       0.790391096767820       -3.12282088818985     
**************************************************
     Configuration num.     74
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.043703265358207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08830446256863      -0.263199608273897       8.385676710574629E-002
  5.187742141274572E-002   8.01508366603752       7.929920339469605E-003
 -3.676282657521410E-002 -4.202688994600910E-002   7.82123648610305     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.017080716073089E-002  0.147570797416985        7.76743827936670     
   4.20617289593557      -2.472967967372744E-002   7.83471445834826     
  0.101965865112651        4.13064295030448        7.76791628204505     
   8.02894718784604        7.59545266335986        3.97742305691521     
   4.12066693676932        4.02596876746565        7.83920759258136     
   3.91852359770798        7.76357989675663        3.89653942360434     
   7.94917314536586        3.63841503034481        3.96868751959680     
   3.98069389380745        3.72311765786861        3.87233064780484     
   1.96704442137171        1.95868352128439        1.92666315730705     
   6.05053391863745        1.85640373838756        1.95566677029993     
   2.06585561951312        5.95887629056975        1.93367486516697     
   6.11940355588049        5.87327497387150        1.96342718200189     
   2.03428566408898        1.94539608797645        5.85466636716758     
   6.05160783911388        1.79071429002845        5.89972509469173     
   2.05301259496041        5.94423451292993        5.81138059204049     
   6.05953860384415        5.82181100012374        5.86484838333203     
   2.25852696321521        1.47725724160031       2.723830984941435E-002
   1.75444316059582       3.853619135342831E-002   2.29748485625886     
   7.95675048765102        1.94818591094671        1.69410728183715     
   5.59504843928317        2.11204549454646        7.77303301265252     
   6.33495930129986        7.73316367568804        1.57695835942215     
   4.17669368727715        1.67201920969641        2.29615252624251     
   1.55263866583462        6.18310053368787        7.69723168817008     
   2.25609755264263        3.84241224883342        1.54372026059714     
  0.140597282606521        5.82414236012210        2.24145017175015     
   6.34131709420275        5.34200193263481        7.78101585888224     
   5.85346622655831        3.95031621158525        2.34204057184131     
   4.04557481320703        6.09088049968119        1.56068482151571     
   1.83563366367089        2.31374130029260        3.85487927585856     
   1.71145912884283       9.394090908021287E-003   5.53297199308312     
   7.95387852538629        2.02513166972958        6.33181192427415     
   6.51556913682296        1.50017244476237        4.01663615393881     
   6.39794952651013        7.70406178132642        6.21290594843866     
   4.15384215137620        1.61176650182747        5.46874978250447     
   2.60677411179567        5.72975687484477        3.92440849015748     
   2.36451261230716        3.86752590724442        6.16558319395538     
  0.178937775262544        5.64480498813656        5.38466630871657     
   5.86303205265080        6.28462513102780        3.97968975838925     
   5.83780623060427        3.90154544718360        5.49661647655407     
   3.91476412485345        6.17272463906273        6.25466303635073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.695017942235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.267029112173478      -0.163406482427978      -0.120168906798575     
 -0.503106279742008      -0.155308944338230      -0.294978859171625     
  0.229288005254439      -0.287951967928119      -7.336844727517949E-002
  0.172575727610622       0.283916619536531       7.784979758958473E-002
 -0.119594977577876       3.106319605548233E-002 -0.454938353333259     
  0.213314986438288       0.749694054724561       0.293722914363834     
 -9.057380433715191E-002 -0.334838128015022      -0.168336777796023     
  4.887175333175656E-002 -0.190182510567657       0.509697351200175     
  0.435888168482897      -0.408822454860640       5.006875422526887E-002
  0.398371392266558      -0.241347818338507       0.426865678698791     
  5.238774807444210E-002  9.037789184669116E-002 -0.424803349852007     
 -8.820272603307722E-002 -0.709868397244823       8.250595339938258E-002
 -1.574656306695492E-002 -0.223879044841281      -1.363540023709796E-002
  4.472122291965627E-002  0.252090151991322      -0.396427193670892     
  1.250540585722584E-002 -0.126206346211612       0.393886484409678     
  0.141139424608900      -0.422885906404145       0.201272514598032     
  0.119266593648732       0.193709803407694      -9.838856149221234E-002
  0.183765556376513      -9.657628465485533E-002 -6.559369980792749E-002
  0.108591711094411       0.409635111613195      -0.283517566598418     
 -7.710277786416171E-002 -0.293511450092676       0.602818223865060     
 -9.657355757416197E-002  0.230362375753354       0.134830134769004     
 -0.190511149169603      -0.180335014081098      -0.109390694247417     
 -9.306514391867637E-002 -0.117969008549997       0.712820587067942     
 -4.954762677173023E-002  0.316852959593603       0.175521155320953     
  1.281725435758756E-002 -0.244661778710659       0.132940589108855     
 -0.198427119419632       0.212822503882910       0.505750619098900     
  0.229711199420645       7.791955157952439E-002 -0.185813590202396     
 -0.632359797507435       0.262878114575871       0.189200465786376     
 -0.353158216342041       0.516050299443514       7.481365604513041E-002
 -9.555645941658319E-002  0.393750973595874      -0.255752713777829     
  0.370807631094793       1.067920881540214E-004 -0.232454041144709     
  7.679201186460556E-002  0.298467078340186      -0.661123171724154     
 -8.021485819439294E-003 -0.118150137189773       0.395701765312394     
 -0.170803513321922      -0.275672149653153       0.190309237937536     
 -0.339452067727753      -0.152318162011779      -0.443269113478431     
 -0.159503661232681      -0.560052446620698       1.419579089173687E-002
 -0.150592681015481       0.324708201418650       0.163311527416082     
 -3.286775777852126E-002  7.063836158934990E-002 -0.895893611336481     
 -0.203816572629857       0.354380387993158      -0.150863308628435     
  0.532195150694604       0.205746881207025       3.845610959218867E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4577104322052       -14.0765376492653       -9.09986200686758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.2956461406760        5.93017637954407       -3.37034788751572     
**************************************************
     Configuration num.     75
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.043703265358207E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08488220612374      -0.257623821259715       7.953298452800386E-002
  5.187090787042165E-002   8.01391792500318       7.707639913589519E-003
 -3.675484051570808E-002 -4.201776036389247E-002   7.81953746386192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.063201725890209E-002  0.151066176319060        7.76550918221880     
   4.21057360213341      -2.315165077035293E-002   7.82737060946083     
  0.104715649009234        4.13736776511576        7.76797970367074     
   8.02379461362136        7.60025894682291        3.96709827943802     
   4.11598543393876        4.03125571348997        7.83642749586207     
   3.91611994815415        7.76409330631390        3.88772711759104     
   7.94607059553609        3.64600087352976        3.96142033504408     
   3.97991884296798        3.72468113829377        3.86945568589855     
   1.97047677999665        1.95441177418508        1.92630856604426     
   6.05373129366854        1.85392768078768        1.94880882013573     
   2.06838785823952        5.95243180512135        1.93851989251505     
   6.11106774311412        5.88222331800099        1.95325838588332     
   2.04280124976231        1.94307707445410        5.84873912187618     
   6.04592995537128        1.79563376801340        5.88827226690899     
   2.05127489311064        5.95421525576269        5.80560880091916     
   6.05004320112833        5.81984698000041        5.85885180204007     
   2.25962558823307        1.45955415174096       2.695328190363163E-002
   1.76731957328415       6.040810707740202E-002   2.28155563783870     
   7.95160069263716        1.95789488572964        1.67551580949833     
   5.59028672755432        2.13799962231618        7.77346912851817     
   6.33674774988032        7.71701453249253        1.56429623115227     
   4.15604380669897        1.67753706529505        2.29954615543409     
   1.53763321409980        6.19223509032673        7.69558096501305     
   2.23892635707016        3.83260472658538        1.53157288125040     
  0.127289364822342        5.80951627918804        2.24389165204615     
   6.34864658217273        5.32893998092947        7.76328871737092     
   5.84186284618404        3.96377499703588        2.33506466450090     
   4.04942219051542        6.12337286464812        1.55947807780741     
   1.82723227183495        2.33731157538899        3.84711476247948     
   1.72007497010860      -1.066692496834854E-002   5.53799014381126     
   7.96038207587339        2.04441903255689        6.32937667497449     
   6.51777400190274        1.51128527409816        3.99648418601546     
   6.40869409233925        7.73841697574108        6.19559517582689     
   4.16137696019784        1.60421005431609        5.47375119354686     
   2.63991436137690        5.70880519548110        3.89520354527398     
   2.38045149051623        3.88714385063024        6.17327790256222     
  0.177443664579196        5.64898954991685        5.37864433132460     
   5.84292872975200        6.31669852880409        3.97526189380097     
   5.82469289099789        3.89317210648286        5.51609300699891     
   3.91894403196337        6.17022872487405        6.22245871889196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.620905079697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.310184261350340      -9.806243133099249E-002 -0.171076967552428     
 -0.554600571220656      -4.598891569507336E-002 -0.337138759612080     
  0.252699490713991      -0.414045485719729      -7.095315760208130E-002
  0.137498987418526       0.287891469790759       9.364415369204789E-002
 -6.372298799234015E-002 -8.268757178513263E-003 -0.414173284716738     
  0.222703859989915       0.789268578770585       0.254619751376354     
 -9.608700606665779E-002 -0.398282258637078      -0.193524772308383     
  0.119458023335802      -0.281396033846739       0.497763918517101     
  0.431778497803623      -0.237323606617273      -8.518846417697330E-002
  0.122874282975966      -9.604968536009401E-002  0.422254947486074     
 -1.688778604311784E-002  0.167035998577204      -0.556353670477439     
 -7.076590146953003E-002 -0.970153669052896       0.148603117042770     
 -7.994443537558328E-002 -0.103703194779364       8.015745694161797E-002
  0.267869525841971       0.335271174559154      -0.224834563135467     
  9.481797285530338E-002 -0.297581621969170       0.305956762581463     
  0.215400550044088      -0.167153576088033       0.159933846220851     
  0.156517403712190       0.271099825727025      -0.198824239378226     
 -1.091060868792950E-002 -0.424167472130475       0.149268868837533     
  0.138404251768194       0.323589469657125      -0.211775574783332     
 -4.531261289882182E-002 -0.477474579932778       0.578409899412268     
 -6.208771197919215E-002  0.526880222628252       0.110291340353006     
  0.111018779923954      -0.184142946161684      -0.170256032815774     
  6.091419544393756E-002 -0.159104533389841       0.760149548977002     
  5.027533415654022E-002  0.435881330675734       0.158068515025291     
  0.158450811151265      -0.110886659198042       0.168786508657497     
 -0.345274910770539       0.431363319220008       0.559200546221830     
  0.221473327295121       9.607023338748785E-002 -0.137942515747960     
 -0.661349738206290       0.110537927571755       9.791081745402253E-002
 -0.332490454391744       0.383380076425667       0.237645794777450     
 -0.120282056806852       0.531680171294735      -0.409153621379529     
  0.262249726179342      -8.090207908871136E-002 -0.350771993339498     
  6.075980325009068E-002  0.284284343185918      -0.619412530262014     
 -7.640044748165434E-002 -0.475397127130843       0.432424455792754     
 -0.305364001222704      -0.254987550984870       0.142298317586635     
 -0.659593068310982       1.659971824985970E-002 -0.236253202433713     
 -0.257611614791423      -0.690595229434552      -9.879220546649173E-002
 -0.104862256664227       0.356483705945733       0.105269731036827     
  0.140966450936189      -0.124170179421320      -0.829399080891921     
 -0.168466347755272       0.434385777618990      -0.328828344265957     
  0.484344873110569       0.293135331914577       0.203488215526662     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2975368775641       -9.54494848090348       -8.21578569648380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6093095699658        5.74705930688160       -2.85087435639802     
**************************************************
     Configuration num.     76
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.047868303810886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08136480732410      -0.250569070022373       7.646717581034676E-002
  5.185878853219446E-002   8.01228710907733       8.041231042211855E-003
 -3.674833828658509E-002 -4.201032708160374E-002   7.81815412432053     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.129940130581141E-002  0.154161828464916        7.76387917791592     
   4.21421582469010      -1.962468326595337E-002   7.82034580051329     
  0.107873708091384        4.14365461173234        7.76877998487167     
   8.01858462902152        7.60666476773085        3.95904650325564     
   4.11122768370474        4.03658880404933        7.83440933467107     
   3.91378066327273        7.76559760277307        3.88080396087849     
   7.94316946645649        3.65450861203378        3.95488925473116     
   3.97939792427154        3.72663413428835        3.86763897014982     
   1.97522681976718        1.94930494478159        1.92724126739521     
   6.05675212609242        1.85192272907244        1.94596433799727     
   2.07068248463756        5.94664393444896        1.94208325943245     
   6.10341417717973        5.88768378232702        1.94530479268015     
   2.05066814294231        1.94051252704889        5.84486575297118     
   6.04173860529235        1.80275943218770        5.87767578744346     
   2.04982773605844        5.96261546389296        5.80181896179219     
   6.04257060438194        5.81832284362216        5.85586435720656     
   2.22582361637089        1.40376747169650        7.83990308327724     
   1.78166743505300       7.756701343897274E-002   2.27007084427696     
   7.94808463289470        1.97074351621731        1.65292519618824     
   5.58408253231623        2.15775244616289        7.78019801234298     
   6.33938624613247        7.71102920066563        1.55470822956240     
   4.13704300054903        1.68033793118850        2.30013930191906     
   1.52225387546467        6.19858658089239        7.70177120601052     
   2.22067102529667        3.82723960064036        1.52145802617841     
  0.112244622030923        5.79071008966074        2.25078181342375     
   6.35146398232110        5.32287648713069        7.74804748933539     
   5.83213125483489        3.97903326429725        2.32692435360894     
   4.04305956768712        6.15878579423719        1.56052246116694     
   1.81375852285250        2.36778822559405        3.84509141729262     
   1.72660898372148      -2.569792626608964E-002   5.53825091937827     
   7.96867538515619        2.06601269038196        6.32099234384635     
   6.52075283793335        1.52677582407002        3.97071256114693     
   6.41933044629971        7.77021136304530        6.18533035383076     
   4.16571402587603        1.59474194550309        5.48266999943074     
   2.66554351896987        5.68799318018171        3.86746587579332     
   2.39115072660260        3.89878846274144        6.18141548270207     
  0.175671793765990        5.65698812060023        5.37372238005082     
   5.82397986094728        6.34704497588428        3.96439199598666     
   5.81154363676186        3.88962626423319        5.53425154642653     
   3.93025015395953        6.17288463029922        6.19459284188903     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.532022907886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329776755682461      -2.999897062813522E-002 -0.206585345053536     
 -0.579937974877276       5.153345795114559E-002 -0.350813727741248     
  0.253989526837021      -0.538317385895057      -6.644372382125925E-002
  8.592034123675465E-002  0.269943148741108       0.101168676979731     
 -5.380014406924124E-003 -5.101931326711149E-002 -0.366263225317771     
  0.218529295304800       0.780488344979443       0.208585756546622     
 -8.024837079014209E-002 -0.427353237359771      -0.210866596958322     
  0.172810633011878      -0.354227685584342       0.480150731950090     
  0.403204671377066       9.266629807766290E-003 -0.217939657560203     
 -7.085243419873175E-002  2.367109294640230E-002  0.350846256078636     
 -0.120878913785662       0.223985830819598      -0.651315576122022     
 -6.004535806748887E-002  -1.03441737363413       0.183245058164197     
 -0.156097651147782      -1.387653307002546E-002  0.136616591068103     
  0.445938153060101       0.398726002404013      -6.529128841289461E-002
  0.194671865852776      -0.435419513211680       0.267617990217931     
  0.263765455918156       7.376102040130086E-002  4.406596301956070E-002
  0.168951461082970       0.333839000751847      -0.257854456025667     
 -0.200136568825952      -0.687104395060530       0.336207013995966     
  0.157468455627553       0.240936768200418      -0.125208718879495     
 -2.876243812289668E-003 -0.593693859409824       0.504112634112563     
 -3.340639653364324E-002  0.659199114847257       9.552378667899593E-002
  0.341255000412783      -0.151905925263640      -0.174320512753098     
  0.209222787947603      -0.192400759222236       0.767973562109147     
  0.162622460639409       0.470694570709801       0.141905846011464     
  0.323692438504072       4.018983673079032E-002  0.165700187008018     
 -0.454613984671988       0.587873288913112       0.633475056392050     
  0.168595919540994       6.868298071825042E-002 -8.524738933179457E-002
 -0.605437723891251      -5.733819280200533E-002  7.173895214849686E-003
 -0.252207909753998       0.199672426355049       0.336887371249993     
 -0.133051900043801       0.655675316794948      -0.514124786303155     
  0.117696852367809      -0.157441092304900      -0.431136323792435     
  1.595310744308656E-002  0.259090185620492      -0.511081350990928     
 -0.124612646180364      -0.729889396149377       0.412623997569684     
 -0.366609846794661      -0.207559618191659       8.060494417645922E-002
 -0.906505113145168       0.180910649150667      -6.702528591681223E-002
 -0.310404632007849      -0.722933989126804      -0.182107725953146     
 -7.796155270939283E-002  0.368796105866638       7.835054390831897E-002
  0.317034282790885      -0.311478988365427      -0.664853033543604     
 -0.147368857341937       0.444068089650399      -0.473108691211305     
  0.326570589602004       0.311727552060909       0.315160190063051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5359842976576       -4.18905658895834       -6.89269292514654     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.7484625084327        5.55442666918122       -2.51531389455020     
**************************************************
     Configuration num.     77
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.047868303810886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07763642385180      -0.242575810893294       7.317382890043789E-002
  5.184683628804140E-002   8.01056069719814       8.206294901303979E-003
 -3.674197756562785E-002 -4.200305557001058E-002   7.81680089043010     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.243424907566968E-002  0.157156633464746        7.76172092775745     
   4.21679985380111      -1.484522450235456E-002   7.81271028018077     
  0.111086383153652        4.14849245629729        7.76953720042692     
   8.01306242541020        7.61391302140580        3.95086855621417     
   4.10672880554844        4.04250601287858        7.83144326964339     
   3.91184708754187        7.76812756729909        3.87346532308116     
   7.93999849623841        3.66376513027494        3.94732155013254     
   3.97858293147234        3.72847361518939        3.86618420462829     
   1.98106502845054        1.94483223014973        1.92716674778552     
   6.05909765609363        1.84986997972879        1.94483419301614     
   2.07301287058410        5.94321610801353        1.94295937073598     
   6.09582106404433        5.89003701401513        1.93718230879389     
   2.05810372007399        1.93804915465604        5.84194798331550     
   6.03937770798639        1.81117066663751        5.86632574453647     
   2.04931429307796        5.96969121219858        5.79967935652107     
   6.03630607025227        5.81851209635276        5.85273799236220     
   2.23220149284231        1.39584547381627        7.82885711456880     
   1.79350824192633       8.612198920676153E-002   2.26596543053975     
   7.94464846613419        1.98704041941499        1.62657159119517     
   5.57606818899169        2.16961144401459        7.78967282609566     
   6.34033036397181        7.71673651471468        1.54513932086535     
   4.12531130203096        1.68036584566961        2.29817118600442     
   1.50998686220665        6.20038472648179        7.71776512362128     
   2.20553046210572        3.82681453661855        1.51299745953892     
  9.965054033819226E-002   5.77085522145253        2.26154932410545     
   6.34786139879141        5.32740647208628        7.73768317632398     
   5.82412117070154        3.99672213486064        2.31728865266911     
   4.02738535844769        6.19529036682184        1.56117227684649     
   1.79723715042212        2.40104214741696        3.84663963860217     
   1.72947331471686      -3.201188677976349E-002   5.53142775366205     
   7.97774977102782        2.08678001817600        6.30558860547346     
   6.52481158090750        1.54615980487563        3.94005601331985     
   6.37621812498170      -0.215714374736991        6.17177303122954     
   4.16429843079845        1.58273530675946        5.49122196438724     
   2.68058684019143        5.66973969278999        3.84494829643279     
   2.39503284527844        3.90283441844983        6.18667647975540     
  0.174480134321970        5.66987719681843        5.37124435778345     
   5.80836887477898        6.37069795267745        3.94911941731192     
   5.79750132721601        3.88952405063543        5.54656634676372     
   3.94555057812645        6.18088994628567        6.17369459221260     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.491693851058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317908904433536       2.115710297609354E-002 -0.218494662248787     
 -0.548162609027024       0.127094689739101      -0.344070263955905     
  0.232242888893640      -0.614747956973107      -6.009275487705350E-002
  5.126991734697094E-002  0.228963367450909       9.255006397596645E-002
  4.255413751800965E-002 -8.361749362238141E-002 -0.301210867049862     
  0.179520805653082       0.732058573087923       0.160218349401053     
 -5.863060057893101E-002 -0.399244768983913      -0.208663910556857     
  0.204784060457101      -0.404363643549718       0.442351189632188     
  0.343690110116858       0.244919895001224      -0.295884020481851     
 -0.184905906217314       0.132985497656187       0.220043815245336     
 -0.245948907290893       0.260322864099739      -0.682997425093970     
 -4.153333203476181E-002 -0.871981703200897       0.190048596059238     
 -0.246492858202624       7.143806245588219E-002  0.146393034956387     
  0.542000837329429       0.417514235487661       8.145337111691729E-002
  0.275264045031670      -0.520873740054478       0.257813750887263     
  0.305019706517013       0.269659514576254      -7.129678012904848E-002
  0.140863825903993       0.373209217378994      -0.274827492286697     
 -0.353364644429064      -0.783603937924209       0.445072109915099     
  0.176671525959395       0.160960660838260      -4.102264369258021E-002
  4.055375012372299E-002 -0.629688943519572       0.404576440580995     
 -4.370877813666632E-003  0.597167648641591       0.109298188299794     
  0.460349690978134      -9.293107131743238E-002 -0.131864622392066     
  0.326671802084134      -0.196842068639463       0.701571628812692     
  0.271975470345296       0.418566374553145       0.131820532081920     
  0.469703227221560       0.188677070317003       0.130859240430403     
 -0.501141222655117       0.647055178521982       0.658104369607763     
  7.983060187567131E-002 -1.677017445628601E-002 -3.764330998173616E-002
 -0.480932999457338      -0.232122532743907      -6.541303840756156E-002
 -0.115323826091301      -1.576518989654120E-002  0.369452565501585     
 -0.133791817556124       0.725173090013613      -0.549598749328018     
 -4.230467070354076E-002 -0.217872279804108      -0.463817919579781     
 -4.380408268982473E-002  0.215847765818352      -0.349897076960366     
 -0.154113680022001      -0.860977734709591       0.335982333744051     
 -0.328964889913402      -0.126076996034992       1.694057368316895E-002
  -1.04645250359343       0.315765499000441       3.852589850372450E-002
 -0.313789556245165      -0.695078389414624      -0.228988038916710     
 -8.222201238838062E-002  0.347890731632695       7.418096439386086E-002
  0.467178588641297      -0.456821547033026      -0.463407474581312     
 -0.127131369995031       0.423843598931804      -0.557670797821990     
  0.106159616461397       0.266390054782782       0.366272858099393     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0572385844277      -0.896652920001838       -6.22054880517375     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5950902247423        5.51384101673717       -2.35743847457746     
**************************************************
     Configuration num.     78
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.047868303810886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07354244433806      -0.234017152712544       7.030074254556667E-002
  5.183970729338079E-002   8.00917717862651       7.813593611999133E-003
 -3.673381384404767E-002 -4.199372288641928E-002   7.81506407084828     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.438538543731905E-002  0.160198300677996        7.75899015657063     
   4.21837470348038      -9.806321394790225E-003   7.80399091897788     
  0.114743151464146        4.15163603540890        7.76967181214115     
   8.00717099012497        7.62211971825986        3.94308516062421     
   4.10207027478030        4.04873896263367        7.82691960400016     
   3.91072874886228        7.77211551291549        3.86593921162193     
   7.93689713166708        3.67319140971286        3.93932693575516     
   3.97731431626036        3.72973324280087        3.86497534808708     
   1.98791093472758        1.94190751597698        1.92537663023659     
   6.06066095082056        1.84848445660702        1.94455946848885     
   2.07396334078412        5.94137906951723        1.94049571584692     
   6.08815922790972        5.88977836565293        1.92984832662083     
   2.06418330106434        1.93665065435897        5.83964263091913     
   6.03918323577157        1.82203841517855        5.85593432429822     
   2.05047304602341        5.97508876896194        5.79863726429514     
   6.03136421552636        5.82092940942343        5.84947545770184     
   2.24068470762377        1.39343965766242        7.81370082400049     
   1.79994296039701       8.451724219149606E-002   2.27011459218024     
   7.94247407147267        2.00597089691590        1.60021727122416     
   5.56791606003951        2.17163232439303        7.80115884650888     
   6.34098400752876        7.73176720687676        1.53566000055807     
   4.12142442955467        1.68133493888780        2.29445300914281     
   1.50236849513355        6.19905141692877        7.74179317960542     
   2.19425083373434        3.83040159304172        1.50491975251575     
  9.097135004345855E-002   5.75273692082155        2.27358746199948     
   6.33682549639903        5.34223815704423        7.73480063511983     
   5.81613134204344        4.01457148872849        2.30575607883927     
   4.00864541451855        6.23082975501020        1.55914693477529     
   1.77958120571423        2.43450944155140        3.85317543151653     
   1.73095257288968      -3.081444518193202E-002   5.51571319833308     
   7.98270969580744        2.10547501615424        6.28356253983107     
   6.52765399752254        1.56894018023859        3.90647700852001     
   6.38133792302223      -0.198205763711716        6.17037051760048     
   4.15850854507675        1.56894927004914        5.49969912353586     
   2.68399293983542        5.65524309666584        3.82661278851337     
   2.39318109333064        3.90080595192376        6.18802112417596     
  0.173333594965635        5.68795081612588        5.37066901328586     
   5.79837467869661        6.38750806371631        3.93359805341462     
   5.78263294292094        3.89042328368869        5.55113268850024     
   3.96240086114018        6.19276773555169        6.15821101332331     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.522535170021     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.274942854195277       4.012647351308179E-002 -0.211432396957381     
 -0.465721784592307       0.181419883440337      -0.321042642819388     
  0.168946541404167      -0.630559678771135      -5.620916102627006E-002
  3.097420707844243E-002  0.177442600342786       7.353276566615720E-002
  0.101192571913011      -0.121606863979164      -0.234948144234421     
  0.122209791826728       0.640931004551350       0.111366667548849     
 -4.108282490145591E-002 -0.319064316612286      -0.189586713710022     
  0.205236364087732      -0.407101215189585       0.390357536524076     
  0.265640669502424       0.380837208208612      -0.290193746897374     
 -0.229404257516425       0.220057698591798       4.544672417144548E-002
 -0.352798699555353       0.288528288409780      -0.642270597745190     
 -5.184350230776817E-004 -0.528879560885645       0.176267615650511     
 -0.331050109111088       0.128435650231080       0.111792928084400     
  0.534363743072467       0.351319818414567       0.183199399565357     
  0.308681677711426      -0.528397984501497       0.235649888999189     
  0.346426599585062       0.406208327567236      -0.150840011161825     
  7.336280056524092E-002  0.390192581064652      -0.259915347125972     
 -0.436948348361930      -0.655956868327009       0.448395082098611     
  0.193685489978846       9.505864479965137E-002  2.664439917650676E-002
  7.225219202437969E-002 -0.567466825075294       0.290369647125058     
  1.837890487121305E-002  0.381541590434994       0.154543202588155     
  0.453682872441141      -4.019191510479175E-002 -5.964298964695515E-002
  0.399728495004682      -0.179674416772327       0.564311659862615     
  0.363546868424730       0.302085932608269       0.129889508211846     
  0.561261485401282       0.299779641822607       6.750756413123007E-002
 -0.465759147065208       0.592134269549548       0.581018914696708     
 -1.719598433682777E-002 -0.137245661453843       6.558243357698244E-003
 -0.342395693640811      -0.399492216575966      -9.527146993639141E-002
  6.577104868407496E-002 -0.241192206641719       0.326309261596450     
 -0.122339178634209       0.743518635572070      -0.498298876648796     
 -0.160866891928205      -0.248902429545688      -0.432237800504251     
 -9.853701084636733E-002  0.150034418005657      -0.142979043513045     
 -0.166091081802348      -0.867115758841016       0.227212207467635     
 -0.212513859372388      -1.733868690315581E-002 -4.102640954994903E-002
  -1.06817474411338       0.397313430640971       9.405994903105330E-002
 -0.281132824974196      -0.626971908930706      -0.224836216017671     
 -0.104911740889104       0.283378198789681       0.103100151463108     
  0.556774163310162      -0.557393396362624      -0.272239405222991     
 -9.772831370731991E-002  0.420681886027403      -0.558053407420571     
 -0.129897111453677       0.168874901635253       0.363868891554423     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9459200359103       0.903226644095857       -4.79046369879503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4902800074619        5.77763983649689       -2.45639662238117     
**************************************************
     Configuration num.     79
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.047868303810886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06961686877924      -0.224641171287687       6.666507037782507E-002
  5.182662206730633E-002   8.00813734512252       9.174652478847994E-003
 -3.672467463151477E-002 -4.198327503142635E-002   7.81311971703839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.689846823234716E-002  0.163177404374087        7.75631379654885     
   4.21872754341556      -4.251551072992426E-003   7.79418347913918     
  0.118749365300881        4.15315979374940        7.77055215112922     
   8.00111360968167        7.63209512608137        3.93663577677425     
   4.09746021042484        4.05568482761711        7.82218109346817     
   3.90965915158937        7.77775750068759        3.85977450359686     
   7.93387935028914        3.68281156911700        3.93113245078906     
   3.97622043677294        3.73114114510133        3.86422130609405     
   1.99629567961364        1.94076115400134        1.92255878137846     
   6.06175881017673        1.84830554072983        1.94416477099582     
   2.07277967868879        5.94094584843063        1.93651116603517     
   6.08048456012927        5.88736147251372        1.92445577784817     
   2.06971248989814        1.93598576704663        5.83921507080440     
   6.04110261888531        1.83586996491186        5.84656798330761     
   2.05282918504458        5.97904727293953        5.79948819251579     
   6.02805957360805        5.82616990733459        5.84571155945883     
   2.25229716816628        1.39600186832232        7.79548484532286     
   1.80077054795114       7.388187381326274E-002   2.28085161801530     
   7.94451797020202        2.02631434838725        1.57272916896486     
   5.56156388924619        2.16526675476834        7.81386399545159     
   6.33999314673466        7.75195627028081        1.52955938387183     
   4.12519962866777        1.68265785620608        2.29053434942424     
   1.50018612976461        6.19556899737147        7.77271220438565     
   2.18874524989116        3.83812715429710        1.49715484458095     
  8.769723701739919E-002   5.73917933524915        2.28645381787737     
   6.31978039219004        5.36576109805350        7.73989465032525     
   5.80755607259703        4.03073668437688        2.29366973600069     
   3.98672210813079        6.26202602648359        1.55592496841349     
   1.76351202463653        2.46462173282420        3.86148713351537     
   1.72912944276266      -2.230001422064508E-002   5.49293504505808     
   7.98336280763960        2.12210663125547        6.25516972632690     
   6.52906949537271        1.59442925196554        3.87174374369235     
   6.38495087775572      -0.190936627190883        6.16845382909836     
   4.15002030583903        1.55502230455417        5.50770876171656     
   2.67379736742173        5.64619477497139        3.81348637069929     
   2.38564581898878        3.89177459744106        6.18554455972360     
  0.170051877052106        5.71007485576561        5.37231572772065     
   5.79561019183484        6.39803415847134        3.91904276607865     
   5.76536225365981        3.89155438631543        5.54686077034878     
   3.97646274941302        6.20782674521576        6.14988008518073     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.607202628613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.207662114767752       3.142076970502809E-002 -0.189088660606226     
 -0.342116593206961       0.206174378775840      -0.279919311235923     
  8.175266246284120E-002 -0.599189768721037      -5.882384105075784E-002
  2.875968267908906E-002  0.119623018622338       4.445612013021127E-002
  0.159483435432959      -0.164570541023874      -0.177817320990130     
  5.993164332758049E-002  0.515702797106051       6.601313423746275E-002
 -2.038083767381886E-002 -0.195438325104421      -0.158329711231980     
  0.153658174926490      -0.365318979745817       0.322127463707590     
  0.160926809413026       0.407558697765189      -0.233963117503658     
 -0.204016883866090       0.297699407331102      -0.163592727744510     
 -0.438258219046392       0.320023585008373      -0.519613196454987     
  5.613287848952496E-002 -8.166721321370835E-002  0.156150499701319     
 -0.418493424140301       0.156961119211987       9.890855536284708E-003
  0.451336523681450       0.198144841317558       0.244226879823737     
  0.269294277290088      -0.466648133161494       0.188724623798595     
  0.386095606083654       0.480210449573930      -0.180228128921920     
 -2.916170258059728E-002  0.384431128592944      -0.206669894978652     
 -0.449364817201915      -0.345880513090551       0.357806650846546     
  0.183243686257848       3.915875967825207E-002  8.683240775410550E-002
  8.921070498234421E-002 -0.427484745997339       0.151673867697016     
  5.162230382200458E-002  0.103760650200490       0.199900618623842     
  0.331007873888651       4.389465651970128E-003  2.467958984067640E-002
  0.415563920225008      -0.145531908617365       0.339385877099042     
  0.429221085512948       0.142950268376301       0.136221501375580     
  0.586655322317453       0.351913807151522      -1.117004404760454E-002
 -0.371749407688825       0.443894619037611       0.398747479704728     
 -0.104545416899106      -0.278500927819432       4.285700740945150E-002
 -0.187696434533259      -0.541091337706328      -8.871789657689383E-002
  0.264582677795235      -0.448207905277768       0.254215783048046     
 -8.566513336160717E-002  0.704707217625770      -0.373070916443097     
 -0.236774268363444      -0.247460464044338      -0.343975697347887     
 -0.136117601870962       7.443756314835098E-002  9.374006132406434E-002
 -0.171725896128324      -0.760753263486889       0.117135519347278     
 -5.136471261356992E-002  9.917931686559905E-002 -9.818618242052123E-002
 -0.969890737504774       0.410832140601120       0.136566188302688     
 -0.210498417984159      -0.501336903558342      -0.165093329649524     
 -0.114784163747778       0.177942056269776       0.167707222732636     
  0.557704271119913      -0.614197104338070      -0.103239544656839     
 -4.813305454264852E-002  0.462970864950129      -0.472104925281813     
 -0.334209242239810       3.487279037648038E-002  0.310123894630645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6585830547230        1.05699002864565       -2.80211022164335     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4414065622159        5.98852030852832       -2.54302831101193     
**************************************************
     Configuration num.     80
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.047868303810886E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06551702818397      -0.214942127578551       6.241360146032597E-002
  5.181740524733280E-002   8.00777234086974       1.064342006036743E-002
 -3.671477615727872E-002 -4.197195919611786E-002   7.81101383144850     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.943122517697085E-002  0.165654691721386        7.75331519721410     
   4.21788863651875       1.760587530649152E-003   7.78321900704312     
  0.122871737527615        4.15372580888667        7.77084832645070     
   7.99506083695652        7.64290443900218        3.92984291199549     
   4.09255389039179        4.06314710946021        7.81656781689568     
   3.90860807718877        7.78474128347444        3.85423757653358     
   7.93066734804741        3.69244627552696        3.92208261002189     
   3.97523017069735        3.73258792703714        3.86350296775345     
   2.00471910112076        1.94118514879415        1.91853062882673     
   6.06208875357985        1.85020511377709        1.94380585052422     
   2.06871678502029        5.94224896588019        1.93117847490133     
   6.07219549543346        5.88449891374834        1.91936448239914     
   2.07403081729202        1.93708419445351        5.83852540277562     
   6.04435348498935        1.85119442696400        5.83839719193337     
   2.05582277222010        5.98097869301597        5.80107836886782     
   6.02666861982410        5.83487425314877        5.83982795752842     
   2.26498037164526        1.40417057476380        7.77693869214936     
   1.79603586320489       5.870668280471499E-002   2.29615884674150     
   7.94852815864871        2.04783420143126        1.54517252419286     
   5.55621191309060        2.15267061919850        7.82754195987931     
   6.33753110200974        7.77584572571419        1.52517123647783     
   4.13435631744770        1.68389609712812        2.28745932633136     
   1.50211674392670        6.19057116360938        7.80985075692056     
   2.19110106799548        3.84804546698447        1.48931499913585     
  9.326530569427834E-002   5.73248099023395        2.29779438090063     
   6.29674239644469        5.39517620394608        7.75214252172364     
   5.79774396848076        4.04121062621699        2.28183807382085     
   3.96370506576074        6.28868570705901        1.55105297934940     
   1.75276966900746        2.48723184887299        3.87169182232865     
   1.72446520650503      -5.120648778657784E-003   5.46487209036925     
   7.98017877343282        2.13633675836757        6.22241899255567     
   6.52778902417071        1.62181783939858        3.83727517773586     
   6.38587127142552      -0.191049343893623        6.16698549188096     
   4.14026358588245        1.54217439769603        5.51338780255770     
   2.65081802433261        5.64439848776638        3.80398860955908     
   2.37530759376437        3.87835233973828        6.18037597816972     
  0.164451794803952        5.73587387255142        5.37399559698145     
   5.80161190026871        6.40181092945141        3.90397140849627     
   5.74693292517129        3.89357951441292        5.53552728268890     
   3.98772714763426        6.22524291617933        6.14624851041531     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.691737601701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.133971103728630       1.471042160476133E-002 -0.143235241481168     
 -0.203798174869469       0.211251934436330      -0.202878836709675     
 -1.172956106451970E-002 -0.545031231006946      -4.794093242664694E-002
  4.408925034399475E-002  7.747310610906066E-002 -1.982539123872666E-004
  0.220550649326734      -0.209259802858030      -0.117724837183664     
  1.078102999823256E-003  0.375700961049613       9.134916961684057E-003
  1.153984468998411E-002 -5.518975360442491E-002 -0.133610516632108     
  5.156100558630801E-002 -0.288272892165482       0.228072464264927     
  6.706326483553349E-002  0.360353605910229      -0.139819802278226     
 -0.154261445499945       0.356178427067543      -0.401940038108817     
 -0.463956548969806       0.347937977494536      -0.310578656337766     
  0.115253698302238       0.366599122843642       0.156730020165640     
 -0.499657505208380       0.148691021966367      -0.117631622999836     
  0.302335964826614       5.381985043002433E-003  0.274642779877119     
  0.176815041525197      -0.326980805882563       0.112416250549808     
  0.408536697434809       0.490580369901118      -0.147209698809214     
 -0.151078783355041       0.348294922024387      -0.157072016805262     
 -0.406769922827753       3.216206877683926E-002  0.204061083402012     
  0.179330273694121      -2.879578572037482E-003  0.140205218986431     
  0.100464393259187      -0.239440731257696      -3.669281458549725E-002
  9.836983252268040E-002 -0.190737337253960       0.239023047089229     
  0.119918618926562       3.177888178301966E-002  0.113927368267375     
  0.375783569226841      -9.198498592457534E-002 -3.069559487641533E-002
  0.450108829478324      -1.070197970936598E-002  0.158439014468266     
  0.512022745135294       0.327623420904158      -8.360241196767647E-002
 -0.225310769997116       0.237103199034496       0.117646296293456     
 -0.156410403622152      -0.377659147015741       6.764957131362602E-002
 -3.522804480783485E-002 -0.649637652119427      -5.139527732287277E-002
  0.427985407857426      -0.590223941569951       0.160927815974759     
 -2.530162130628442E-002  0.575720475591639      -0.181870850491927     
 -0.274648245345075      -0.215529095841007      -0.214518625887165     
 -0.138013128194349      -1.243546881604345E-002  0.379985310492928     
 -0.172044660319290      -0.594660833532674       8.175360644617146E-003
  0.129276678618158       0.216745912965772      -0.146688151215798     
 -0.768374633866841       0.352350081622538       0.194409381767363     
 -0.129068792983883      -0.315014660983466      -7.449223921026046E-002
 -0.102018283914774       3.747520514258497E-002  0.272531629207233     
  0.466297468613148      -0.620795895546977       4.272338447557960E-002
  2.779287504751252E-002  0.538095724985987      -0.324071451671967     
 -0.508855251246364      -0.119994687454866       0.207337037870056     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.18971057501446       5.019538767271622E-002 -8.586936160475001E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6039703660903        6.11659396103181       -2.40038381669755     
**************************************************
     Configuration num.     81
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.023762500472328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05335777255378      -0.172725390599151       4.440337671388372E-002
  5.174855755525554E-002   8.00736414071937       2.483323667462239E-002
 -3.670212310944002E-002 -4.195749436032799E-002   7.80832191441062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.813476392027460E-002  0.170384699074586        7.74473360461087     
   4.21032420199619       3.149675784387258E-002   7.74184587309647     
  0.140721829955705        4.14416134221869        7.78046740566061     
   7.97540720557586        7.69229290179011        3.91892749562887     
   4.07835804221978        4.08970078388151        7.80235485461176     
   3.90495799260053        7.81613793176840        3.84362774991589     
   7.92960595707032        3.73549035442776        3.89169366400805     
   3.97131626733919        3.73948929687023        3.87051703794919     
   2.03503661934156        1.95412523602105        1.89543987130423     
   6.06139097832096        1.87831734200902        1.92309569364432     
   2.03263946973279        5.96698360851576        1.91795576563301     
   6.04211054531127        5.90076542680142        1.91644501421142     
   2.07010366582730        1.94817067445637        5.83541936848075     
   6.06507688277451        1.91179752671893        5.82318540649027     
   2.06696667292293        5.98264521879153        5.82607232845837     
   6.03839414052553        5.89162969496926        5.82128508110036     
   2.28447553557646        1.48267441601825        7.72921074417602     
   1.72966455435261       3.419159897507394E-002   2.35421836870052     
   7.97246376236689        2.12051236393047        1.47071958935170     
   5.60070511586904        2.14391546426644       6.840653717670300E-002
   6.34554560837359        7.82498402121898        1.55405403472354     
   4.16763762319222        1.69435413857647        2.29877164923192     
   1.57286207719800        6.21486658101596       0.105790287401344     
   2.26455994714671        3.88097622740165        1.48763832269710     
  0.160102704067457        5.74837604612832        2.32651521774179     
   6.19233230412028        5.50734499759496        7.82103120329271     
   5.74462599061348        4.02453645598115        2.25818085222858     
   3.89887796158863        6.30014399837288        1.54383129167399     
   1.79376304751556        2.48294838005280        3.90520435471059     
   1.70414740011302       0.116796623904953        5.36621939123507     
   7.94416258181971        2.17533059451648        6.10689654836846     
   6.51412702759618        1.71943657130706        3.76315529547856     
   6.42085686799312        7.79839986690207        6.17757461025375     
   4.13732544606112        1.53858870061660        5.51056765573711     
   2.49556296209318        5.68461580271221        3.80022245982135     
   2.33467963395719        3.82606064276134        6.17266011483734     
  0.125471482669263        5.81727961061564        5.41753798249975     
   5.86591817084818        6.34437432772977        3.85634069431916     
   5.69224394890008        3.94463666028232        5.48814118892151     
   3.98214763192927        6.26548404132381        6.16049258169063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.569056613123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.982185534728708E-002 -3.297958996811541E-002  5.798748829050639E-002
  0.100026339524893       1.078865623602038E-002  0.190096385070955     
 -0.183089532584220      -0.292827069965469      -5.666804370786643E-002
  8.283286104481957E-002  4.436877614178847E-002 -0.160090295476349     
  0.411785636274963      -0.221821208009008       8.761551202216739E-002
 -0.188942508033661      -1.515921420877331E-002 -8.176823814114843E-002
  0.235476466637734       0.241642370743744      -1.763553923388061E-002
 -0.375382953212834       4.934178066835844E-002 -0.192474219889982     
 -0.106765620922721       0.178294818484539       0.345079855564307     
  4.620915609815280E-002  0.411343529805001      -0.422767827743906     
  0.184976143614438       0.220457821820606       0.875008529722132     
  0.172067402949072       0.467459499105815       0.359905473529608     
 -0.452196072723526       0.216755546233223      -0.647377682583086     
 -0.506599076710109      -0.414897313063726       6.794836131288359E-002
 -0.432073059107283       8.223512031036723E-002 -0.357029592784770     
  0.210803090895973       8.899019447162567E-003  0.110052378697509     
 -0.302388472160188      -0.190511932401222       4.455140012246202E-002
  0.148308888049852       0.703579776296790      -0.586749864223922     
  0.187084201124780      -2.119813038156043E-002  0.232423627764015     
  3.156027035662187E-002  0.258793582904845      -0.965899189564854     
  0.176035564470033      -0.420440581825955       0.147917823574113     
 -0.571055140732184      -0.177918549163865       0.140461876538355     
 -0.130373532621394       0.234833473619029       -1.71680212831571     
  1.100413393535699E-002 -0.187818775860559       0.278364430818120     
 -0.468884444028232      -0.177940100027572      -0.296634122260015     
  0.429437391028996      -0.444789137562723      -0.901552015839804     
  0.122496840541171       8.771546714160604E-002 -7.458048446353251E-002
  0.349385478132647      -0.306506597432032       6.733659782621575E-002
  0.221669863601172      -0.252476664894052      -0.221232397544815     
  0.190697652752217      -0.576286022725270       0.590075746882900     
  3.985597994568318E-002  6.756007748188819E-002  0.387411902491439     
  5.188972009120734E-002 -0.258858689687824       0.971289294164375     
 -0.138914110431115       5.066473210888378E-002 -0.130681750209193     
  0.441231358624370       0.328468165884291      -0.122843598587925     
  0.259497423740756      -1.184168651610077E-002  0.624069681274827     
  5.114692434117094E-003  0.630032305189484       0.217165375889993     
  0.161370567493028      -0.455755356468623       0.574132499428081     
 -0.255814131980280      -9.561006969794902E-002  0.467472339254655     
  0.432957697004787       0.566751244184222       0.328307567306828     
 -0.510015249177074      -0.317340508346582      -0.194810192629105     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.11255726543355       -3.51580750127374        12.7091561561420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3796787033090        3.16899839871698       0.777517661518591     
**************************************************
     Configuration num.     82
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.023762500472328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05031858248778      -0.160728056422869       3.904971916003993E-002
  5.173209658514556E-002   8.00708002012541       2.796697168175488E-002
 -3.671052244048231E-002 -4.196709639026482E-002   7.81010885955406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.115844146190529E-002  0.170985862399222        7.74558191332428     
   4.20817634961359       4.043465366955974E-002   7.73244424310588     
  0.144657139321267        4.13890780542471        7.78362537466836     
   7.97044253287167        7.70609271597665        3.91742271224471     
   4.07581195878022        4.09566808610516        7.80057451266480     
   3.90317079455421        7.82370441045844        3.84081276937409     
   7.93085408459385        3.74821599109291        3.88443937516983     
   3.96894366609641        3.74112283068598        3.87272020485675     
   2.04274722572475        1.96122953572834        1.88966483204200     
   6.06134377571362        1.89083042287124        1.91265705752340     
   2.02228435631711        5.97661392661719        1.92186798967567     
   6.03427023786776        5.91231047697516        1.91973902736973     
   2.06358344647765        1.95235947570429        5.83198708150555     
   6.06879006676992        1.92422668050042        5.82237233438202     
   2.06579576408028        5.98266910723369        5.83360833338009     
   6.04502375470789        5.91002939132262        5.81837243176448     
   2.28100961416298        1.50183121921607        7.72497025138208     
   1.70929649319423       4.552713258267439E-002   2.35596525713301     
   7.97637211040805        2.13469170940981        1.46294926368417     
   5.60727714473121        2.13778715839794       6.276472860501210E-002
   6.35715544495501        7.82324775788132        1.56828115166927     
   4.16148553639037        1.69221172455502        2.30972376516161     
   1.57704992372671        6.21969639596553       9.199327970146737E-002
   2.29393083984288        3.88666140675096        1.49627838905528     
  0.172165208553922        5.75361006949594        2.32382263931897     
   6.17150646621856        5.52412570242335        7.82815980192477     
   5.73084253356597        4.01496596649398        2.25281442700874     
   3.89361032728808        6.28767973641304        1.54950032559645     
   1.81807369463622        2.46294582590156        3.90392480237796     
   1.70432191786461       0.144881438761230        5.35821077883606     
   7.93354337881366        2.18860324862337        6.09015209472687     
   6.51134609482125        1.73884726763909        3.76729314340843     
   6.41258040685075        7.80027873398570        6.17276108651312     
   4.14988678337751        1.54678106456094        5.50533494787811     
   2.45902143651343        5.70094002661976        3.80496135865994     
   2.32738802330636        3.82383134436864        6.17971365896029     
  0.112776651689873        5.82220646095810        5.44067201178669     
   5.87830238569569        6.32168372065226        3.84253453620481     
   5.68992709894071        3.97142599189569        5.48289766154224     
   3.96889841044043        6.26708659067132        6.16184069228876     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.562756341249     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107823095791312      -7.407486933894944E-002  8.497288581692319E-002
  9.061139494206333E-002 -0.106185258335405       0.243273814715024     
 -0.181885698351769      -0.168349273738119      -9.579300404230230E-002
  8.265538425052105E-002  4.339924007637627E-002 -0.177963351944630     
  0.472619379843690      -0.152440691618876       0.102474215861488     
 -0.226773592207435      -6.137102846647160E-002 -4.507400865549013E-002
  0.235786735309751       0.257858305900019       3.330562271352259E-002
 -0.364882086270797       0.127351832666954      -0.240299733585595     
 -0.131100349711834       0.125536145725420       0.419917395949393     
  1.900328341968787E-002  0.334964350463831      -0.143556681693947     
  0.409376477195671       0.204753006600187       0.715341229118961     
  0.167704762017820       0.183643302093026       0.242409871255489     
 -0.333792611056462       0.313190186801277      -0.649168582912459     
 -0.662656421276354      -0.380573361064738      -3.653511737465796E-002
 -0.575610321287393       0.108959368114066      -0.413343395324282     
  7.708592316368386E-002 -0.217471907823289       0.146244786845973     
 -0.261024495456104      -0.305373875681436       9.911432981783147E-002
  0.274337142465009       0.701639666910546      -0.708090900821746     
  0.158647810673240       1.882907882921259E-002  0.248775981173660     
  2.584782631634574E-003  0.265697265337700       -1.01534947127833     
  0.129015719518416      -0.249535370270222       8.173936793513492E-002
 -0.433863013743149      -0.210396558009124      -7.627015260294107E-003
 -0.136196540313332       0.211478453232234       -1.59903718920634     
 -0.178323486242695      -0.246194276547092       0.291714329360669     
 -0.702560010217181      -0.305480686401249      -0.304338016629551     
  0.518588908478942      -0.474872603854677      -0.915953629513463     
  0.220983271791251       0.281766727073675      -0.113089034901734     
  0.327268317690359      -9.260456679296747E-002  5.319127736526659E-002
  3.461992736658898E-002 -1.183767335676326E-002 -0.250726190505521     
  0.160417771840475      -0.868692579657842       0.625133510836837     
  0.186097217010966       0.118079047040973       0.475887005504043     
  7.325146870140206E-002 -0.265750384535518       0.814189431636085     
 -0.111185851460191       0.142736885778389      -0.103520085650170     
  0.372024830571239       0.305797655286934      -7.313525930921350E-002
  0.409926935375308      -7.849809826906176E-002  0.782990937860953     
 -3.360381046715796E-002  0.700170475994484       0.164465897647758     
  0.283133136383283      -0.490035674578988       0.494085661594795     
 -0.363080711665630       0.106401993514426       0.629726605777048     
  0.468016652939052       0.446609509369261       0.387136401753317     
 -0.377905524942238      -0.243201627447621      -0.219412871686177     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.68850808966999       -2.50602391993456        11.3399573374672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1175223579103        2.65161561004314        1.46995958009190     
**************************************************
     Configuration num.     83
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.023762500472328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04794477885812      -0.148865568136157       3.369904417117132E-002
  5.170961871307959E-002   8.00636060151961       3.178603126273512E-002
 -3.672253007712173E-002 -4.198082339851093E-002   7.81266346632798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.429269247020189E-002  0.172052807001565        7.74711696933899     
   4.20589576524516       4.902419959784911E-002   7.72384892285275     
  0.148411258277241        4.13245548472456        7.78712812243740     
   7.96654944303351        7.71901518140144        3.91728374564006     
   4.07407736040904        4.10070158459319        7.79987391780691     
   3.90092649882551        7.83010147188386        3.83936866911131     
   7.93304040998285        3.76095725710263        3.87797880692836     
   3.96596784062227        3.74238869654157        3.87531599915396     
   2.04995555570937        1.96872958875521        1.88609597963261     
   6.06040444487656        1.90409906331798        1.90178453682134     
   2.01327415742040        5.98826094347409        1.92895710177319     
   6.02804133915525        5.92380149038122        1.92453363702862     
   2.05541407102886        1.95877149681122        5.82736079696446     
   6.07040330127191        1.93602771792543        5.82356408729748     
   2.06231179849129        5.98279943009840        5.84069539622029     
   6.05260623843428        5.92792777411668        5.81803492295287     
   2.27580404779669        1.51534651567471        7.72430325732975     
   1.69243178777220       6.528485035531829E-002   2.34776945878081     
   7.98032341425794        2.14946279438465        1.45896421405818     
   5.61282191994361        2.13514097257096       4.614954792445580E-002
   6.37180019332346        7.81733399297458        1.58326985332209     
   4.15114433975708        1.68559707633189        2.32279042199610     
   1.57796883701994        6.22876987339474       5.867989279593026E-002
   2.32004481256545        3.88907261078313        1.50949965962211     
  0.175998585166717        5.75467855578316        2.31537513067536     
   6.15960607009074        5.53253706321965        7.82938730850996     
   5.72022935016178        4.00802749815874        2.24821875914540     
   3.89379273458683        6.27415118959288        1.55859125407417     
   1.84256512303792        2.44335835332496        3.89793382328688     
   1.70764204313285       0.164228880641168        5.35941004935764     
   7.92599501393168        2.20393838922049        6.08069961951036     
   6.50930760285867        1.75449264577655        3.78073650027715     
   6.40469734189225        7.80608030342518        6.16789366598976     
   4.16633778417177        1.55681756946297        5.49906832557965     
   2.42870587457960        5.71694608901819        3.81670591797668     
   2.32114885364453        3.82806834462056        6.19016604594959     
  0.105635216160278        5.81704686777254        5.46760876970791     
   5.88475050041021        6.29858527707279        3.83100881125367     
   5.69420521216412        4.00386394561662        5.48436645322888     
   3.95373859717861        6.26517666706908        6.16175487734651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.629472279565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.118744020982262      -0.109218560633765       7.220466945683278E-002
  5.912061323482688E-002 -0.239602141746785       0.241312773011119     
 -0.190065685546397      -1.464710958080575E-002 -0.172327542429933     
  7.159033250304661E-002  1.534150504943197E-002 -0.156597755283877     
  0.538407130788020      -6.378516837584536E-002  7.918664097757128E-002
 -0.227725765295030      -0.126334536749186       4.662150841004441E-002
  0.195720581427645       0.275783226082076       0.111554505602044     
 -0.275599670646124       0.224732738605418      -0.232700021616631     
 -0.162757316607413       0.100557484341825       0.430878653185429     
  1.883899564077704E-004  0.245757252399326       0.129577559238652     
  0.561117656231718       0.177227257263727       0.348079264749357     
  0.170176402081263      -0.115443427536891       2.756452157829483E-002
 -0.206645507824173       0.381346675078483      -0.567972177506236     
 -0.715028234778291      -0.315272539319157      -0.149330644389542     
 -0.674525111488667       0.120545760757791      -0.433529785410191     
 -5.516060436790808E-002 -0.436539068884485       0.168299480849910     
 -0.208431543302227      -0.348465384830830       0.155934454332138     
  0.334430183631467       0.602073797014950      -0.743622759535617     
  8.331840169816782E-002  3.400440746384550E-002  0.285183769489740     
 -1.324762038470631E-002  0.236241685226078      -0.880869205863775     
  7.173223613283565E-002 -2.736917476870986E-002  2.422373405169188E-002
 -0.199657772440583      -0.187797064655326      -0.204500928549661     
 -5.144446564505926E-002  0.142385581965384       -1.12147832300787     
 -0.314777644272094      -0.282386867476400       0.286623441807422     
 -0.796017722489197      -0.361843585156501      -0.294745897893659     
  0.536971961725496      -0.435647851633709      -0.777432849606018     
  0.275503837484812       0.400414493640519      -0.135369011100691     
  0.231458108381750       0.100819007071218       3.690669662695238E-002
 -0.133609265717749       0.192872495615111      -0.250835855992277     
  9.061548264993297E-002  -1.03229997690628       0.571221922978567     
  0.302829080248880       0.137315756322632       0.521379596813453     
  8.345699031177266E-002 -0.253005370669309       0.542498050720542     
 -6.866705018698555E-002  0.194168664687069      -7.126751975366488E-002
  0.234705277881786       0.288777430858012      -2.856409498093756E-002
  0.477613907124672      -0.115431984767710       0.821376761251760     
 -7.224114071369249E-002  0.627768075125152       6.979952295069629E-002
  0.342418170830531      -0.466027748909700       0.328191401120567     
 -0.394237290022036       0.313123610271366       0.774921079865989     
  0.430236504906014       0.246277276531515       0.364268628434815     
 -0.217762403497204      -0.130859813124688      -0.189783222899637     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.31814423895307       -1.18706304007235        7.29145362435078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.15719146608266        1.80857661716197        2.15623932553738     
**************************************************
     Configuration num.     84
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.023762500472328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00963821049295       4.982346526994001E-003 -1.138057743543328E-002
  5.145443911668051E-002   7.99687280057939       7.330845745747995E-002
 -3.687528926709767E-002 -4.215545615313110E-002   7.84516275598824     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116626968719359       0.192568655067205        7.77672535667176     
   4.16669300415035       0.111287979296664        7.65662241863291     
  0.169980865341556        4.10275148173450        7.79756431668418     
   7.90784211001786        7.87729257730042        3.92337050533950     
   4.10789243809470        4.17973811405595        7.80214392775387     
   3.85777530542818        7.87567754407265        3.88119421852490     
   7.94212258798863        3.94020984454501        3.85135030682245     
   3.92647694620111        3.83568235099894        3.91063409422936     
   2.06189089472288        2.04572093746699        1.85610594459195     
   6.05654909258279        2.05800033617975        1.88078887504875     
   2.01162158735704        6.08633382373565        1.94109277612674     
   6.02937223916972        6.01604643647307        1.91252217369651     
   1.97769174959589        2.02828526285512        5.79265182740413     
   6.03222262321774        2.05262586137719        5.79103902831849     
   1.97225868328706        6.02869621075504        5.85987533410163     
   6.04857615057729        5.98830179266488        5.89083503700417     
   2.22588011033838        1.64277326456814        7.74305306600422     
   1.58329389871530       9.195214545390544E-002   2.16131358139193     
   7.90859703085567        2.46257145110393        1.63882653072685     
   5.55640256576754        2.25350593311512        7.72583153655532     
   6.42136610443854        7.95479659659350        1.66132970809186     
   4.18550354250011        1.68208282501956        2.10351605276191     
   1.60341376257811        6.21526281082764        7.88288846654145     
   2.40816320073235        4.00666334476393        1.62463117071270     
  0.143624563092550        5.63975660952227        2.19701164038806     
   6.22576761029965        5.59643868164851        7.76804666279092     
   5.67149830833799        4.11114618655062        2.23103736201231     
   3.93966746950409        6.45737145370986        1.62333349304102     
   1.80476922826658        2.44470981472838        3.86186593383335     
   1.62457952012789       0.133580240246187        5.45619823321400     
   7.95115840955465        2.29920272538420        6.23005941596681     
   6.51531861838784        1.82413728914016        3.92565380323242     
   6.40240812715605        7.91918999268484        6.22189003671767     
   4.02613451749099        1.76078599798005        5.38376275239189     
   2.39947703112347        5.78782207094135        3.83954134911626     
   2.35237583585582        3.93183432497683        6.12233476751202     
  7.483227305371065E-002   5.63742097038033        5.46368363577077     
   5.78253766297834        6.52682165165183        3.94598213262912     
   5.71195245812306        4.05743316434022        5.48310928101934     
   3.92017405846742        6.33689045196065        6.21650123300232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.551598004269     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127784686550293       2.111554990087847E-002  0.181372520333706     
  0.147275879953648       0.524763386560483       0.812062941266421     
  7.599937884575608E-002  0.221032672941130       0.257972014013798     
 -0.181981921179378      -0.112666048513681      -0.242862202866759     
 -0.122906707982317      -0.128104929889255       8.101406275393183E-002
 -5.461430046229000E-003  0.308411667956269      -0.263805800188057     
 -0.220915294388387      -0.415921537673884      -0.330401772014946     
 -0.304185270835640       8.854837758237150E-002 -0.332595132907713     
 -0.111090190028142       0.102771534685680       0.429453778304898     
 -0.450838405832478      -0.193947263959864       5.963547058296669E-002
  0.453554356511797      -0.606465609836014      -0.189245890593745     
  0.128144090494217       0.567041281767277       0.409357399814097     
  0.258541067884459       8.579913181148026E-002  0.102184792864581     
 -0.341287487286161      -0.373371868155297       0.457438546951603     
  0.479597398374203      -0.179927717008357      -0.111554569128011     
 -0.242899699892463       0.353632283691626      -0.945920806657374     
 -2.184723697003991E-002 -0.201866328501594       1.593700896301240E-002
  0.314771145983670       0.722023609893475       8.188975814005119E-002
  0.392814430161118      -0.243534071386101      -0.471252650511712     
  0.213621318523428      -0.128060606700101      -8.772004283890002E-002
  8.042615902063405E-002 -0.196475184965712      -0.268210264441839     
 -0.464679225800458      -5.360523321384400E-002  0.606690411300753     
 -0.227026634255251       5.356364489619012E-002 -0.681914092903081     
 -0.157817153160545      -0.557589914137056      -0.210067185508875     
 -0.482281919960679       0.163498722931989       0.209024475952271     
  2.900837809524178E-002 -0.285426012602416       0.400616035086827     
  0.101758070779751       0.414181968406802      -5.391050330094090E-002
  1.237052966555026E-002 -0.127768467493359      -8.918294491636394E-002
  4.681085612320479E-002 -0.117148715296799      -0.270874907293071     
  0.250118982778703      -0.271052359366207       0.211889111930972     
 -0.285063949638768       0.116773867657469      -0.134865985096148     
 -0.226429083546367       0.138630550036622      -0.582754371841759     
 -0.289892008986095      -0.147854473755008       6.528060843933169E-002
  0.934476511075901      -0.384526681798037       0.173859419478789     
  0.132182340342393       0.211325611474614       0.338976050286996     
 -0.283119318321436       2.325717753553848E-002  0.135070649893105     
  0.452557830227426       0.555960897580387       0.639446066930201     
  0.222550553553191      -0.556801695595364      -8.870568102272718E-002
  0.129107983374490       0.876398852958511       0.166889680157273     
 -0.318522761319441      -0.280379217141499      -0.455401075802893     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.911549148614497      -0.749500084644847        1.63058405221016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5588790759618       0.112273599157786        1.83634179067261     
**************************************************
     Configuration num.     85
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.023762500472328E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00708517025273       1.600793635627141E-002 -1.282221039280700E-002
  5.142911607812678E-002   7.99510624852347       7.628363264840125E-002
 -3.688340257393660E-002 -4.216473120311021E-002   7.84688884990994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.118217839298595       0.194830962019124        7.78147332604778     
   4.16280807619940       0.117660039627275        7.65704824867958     
  0.169967714639872        4.10293838397817        7.79785575548003     
   7.90181140393966        7.88811462891598        3.92171336064297     
   4.11386498139960        4.18594763541752        7.80302471685861     
   3.85530294008251        7.87751486931981        3.88768447320765     
   7.94153092657492        3.95121658107575        3.84882717129805     
   3.92334796208174        3.84889208401151        3.91197824682928     
   2.05720097017723        2.04507129913016        1.85440089507051     
   6.05937132621379        2.06440506885165        1.88735383025277     
   2.02122830286985        6.07727336913097        1.93683962731540     
   6.03770840106632        6.03076920418087        1.91244778289300     
   1.97777105162795        2.02246574163756        5.80194486003621     
   6.02794627807647        2.05798429538097        5.79211477874515     
   1.98053506384292        6.03017496877944        5.85969389850491     
   6.03781253363542        5.98591778877137        5.89245035465792     
   2.22921518028712        1.66598579713987        7.73422178270140     
   1.58190396052575       8.914386210144574E-002   2.18378583225598     
   7.91620450243130        2.49114741024448        1.63336871092332     
   5.55244722896762        2.27042660720317        7.72389976802946     
   6.42085750569792        7.96180857490776        1.64829285312829     
   4.16860314386229        1.69000839173366        2.09858756575653     
   1.59572167174078        6.20050331268643        7.89215145368199     
   2.40673545188555        4.02016641609570        1.60373975646603     
  0.151927594270165        5.64192519406204        2.21604815428102     
   6.23278977919124        5.60244287545447        7.76923231775450     
   5.65803889196242        4.11591051377207        2.24006296225136     
   3.94676392709481        6.48189475789502        1.62690760550098     
   1.78360613889943        2.43768260781796        3.85940712833145     
   1.60665824532088       0.150623722497618        5.44572426427427     
   7.95456027689842        2.28753604913548        6.22893118860316     
   6.50716029316477        1.82882682485049        3.92169695065603     
   6.40543070923595        7.92843142703610        6.24303521942062     
   4.02171605290911        1.75610051936413        5.37008729790204     
   2.40866222927038        5.79343723268472        3.80818079967427     
   2.35939055226880        3.94278816956474        6.11110987230644     
  8.077519539363257E-002   5.65761542235850        5.46306019325816     
   5.79337128831586        6.54006709167498        3.93930949753070     
   5.69753365502284        4.06311711009736        5.47418003458248     
   3.91468717833723        6.33472273976087        6.21297634386273     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.504423805862     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142854688664902      -3.388231393714051E-002  9.972975141086278E-002
  0.246894428374281       0.569337657648181       0.812588394361834     
  0.156786046488145       0.190388456020403       0.197282192552896     
 -0.116029833009534      -0.172561040107422      -0.151729018268716     
 -0.183749178802366      -0.148675413838532       9.733481423123114E-002
 -4.582191828050688E-002  0.369072087384122      -0.379900270125922     
 -0.241621395130110      -0.371216933696059      -0.240026611378031     
 -0.385958715586026      -6.412015700671526E-002 -0.388809569459586     
 -3.901309507342158E-002  0.186406781416673       0.469301286382390     
 -0.617862542156891      -0.128277000811036      -2.390734734356917E-002
  0.365520988580491      -0.428951370065449      -0.215831439518346     
  3.934255799243505E-002  0.406957217003212       0.416956871444863     
  0.251648156450137       0.356859044889363      -0.203112272314068     
 -0.291510116575659      -0.418007529845693       0.401134911004366     
  0.260590835890582      -0.162849397640799      -0.173834020706689     
 -4.481001259905013E-002  0.588228680988755      -0.989204760574995     
 -1.920072674839603E-003 -0.343959883519688       7.170727394862335E-002
  0.358636860833923       0.603468936767095      -0.152180394047170     
  0.259460511257340      -0.356219718628616      -0.411712997675611     
  0.241033665605953      -0.178532372789804      -5.251408040627051E-002
  9.067432180950334E-002 -0.119590876516818      -0.225608956660492     
 -0.268271519166470      -5.197775186838515E-002  0.581915686268511     
 -0.169675567963349       0.194020892907108      -0.595124801372155     
 -0.182796147583070      -0.531297801042354      -8.312223437743677E-002
 -0.562104219351215       0.136395048178895       0.102295543572065     
 -2.515949125162752E-002 -0.320809278793450       0.379708440763322     
  0.203460484183127       0.525512389829426      -0.130669013589544     
  3.067569207819291E-003 -0.199227946297219      -0.178409869932064     
  0.151846222797557      -4.311716841753896E-002 -0.126663768085596     
  0.419664715292649      -0.572897061159127       0.357810408204794     
 -0.387006593425223       0.288196079987739      -9.320562371453830E-002
 -0.232244598438035       0.177712710882815      -0.564455684784095     
 -0.429426852352151      -0.233398986065455      -2.227666799511165E-002
  0.913795523378015      -0.339495851662229       0.270784565977116     
  0.154329647020626       0.168993924216097       0.554635255439460     
 -0.314002840697774      -3.308234031367066E-002  0.136171041259008     
  0.391252679738885       0.397770889602783       0.603687661534279     
  0.135922625906330      -0.583102130703952       3.705594852866712E-002
  0.237490522963636       0.855625772477343       0.252028552135334     
 -0.204107950137694      -0.191600315794582      -0.421657716218087     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.33639149427505       -1.72754091774429        4.05486023255654     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1182917766212      -0.126129728042860        1.19103895706307     
**************************************************
     Configuration num.     86
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.013084934112819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95208820262880       3.799971157540980E-002 -2.224466081996816E-002
  5.138008741552438E-002   8.01311649285529       0.111795314359318     
 -3.692645736428170E-002 -4.221395100293385E-002   7.85604869237186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116374529934120       0.227728759203430        7.78505008601131     
   4.18645915888037       0.166220678804546        7.76220926847526     
  0.196408384013417        4.11697660120637        7.74561414096781     
   7.90971247580615        7.92155770756886        3.87419758263798     
   4.16213221797427        4.19527350240292        7.77238239561257     
   3.81359545780767        7.93983562434542        3.92221000548855     
   7.79690395980508        3.97541820718464        3.82975885608560     
   3.91168178990512        3.90979790196524        3.85481315660167     
   2.01943906973990        2.04221778197457        1.89391017916466     
   5.98430070125270        2.10063699017734        1.91463885736396     
   2.02816960020783        6.07393068971907        1.89471229758534     
   5.98656249955406        6.07547493042450        1.88960453319858     
   2.04298624351453        2.02581615721093        5.82671344388499     
   6.00160957708695        2.06533845239810        5.78162163369655     
   2.04294050492884        6.00670849076808        5.87532576490774     
   6.01745114788489        6.05617662897177        5.82552832508688     
   2.17307300784603        1.51138782084005        7.75271117741335     
   1.76772647519986       0.142438581249825        2.25689670945154     
   7.88439805364694        2.35505942315085        1.47275611385207     
   5.44582010915497        2.21656984703775        7.82992557178988     
   6.19851874195558        7.99786002906247        1.57285419511825     
   4.07710385360846        1.84963402918015        2.27349622063409     
   1.60499656101606        6.24719635685058        7.78727972381855     
   2.24397228975279        3.95604763342365        1.55758490735985     
  7.422969069454494E-002   5.78783338369996        2.19694862126422     
   6.31458252893414        5.66944583039844        7.77098592599579     
   5.81623355562644        4.18517860220389        2.26843157341397     
   3.95666271223837        6.24917265989652        1.51912177411688     
   1.82967339401921        2.51985402636190        3.87690413018197     
   1.71656344615260       0.169732739008310        5.28618188008715     
 -1.018668018468509E-002   2.30792444924383        6.18436288281056     
   6.45310741969022        1.87071275859912        3.74221614071213     
   6.45534919846560       4.228884311464638E-002   6.06937837030808     
   4.08784173588696        1.74501053321760        5.50135599837550     
   2.40007883007298        5.86351217762213        3.88499424985834     
   2.30483749793645        3.88404060964668        6.28034234920139     
  0.139666031794471        5.68247793901028        5.51802021773295     
   5.72015098384798        6.54312850488689        3.94166445047064     
   5.68432868214856        4.05481543377977        5.47376742196160     
   3.96168818499217        6.32464789638201        6.19834659771227     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.588021896307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.226891978971609      -0.359221300783568      -0.185729132350675     
 -0.286743982887827      -0.293946847772394      -0.317895619132217     
  0.345892161972143       6.587047351295897E-002  0.477587251645964     
 -0.147104396058155      -0.151243542226552       0.354117783136233     
 -0.587210238232927       0.130055711205729       0.253994552686932     
 -6.031897647645286E-002  0.479249977954939       0.213291037675894     
  0.593544642330141       3.873304731321912E-002 -0.188096338474913     
 -0.399359367279148      -0.133199288730656      -0.195289048138725     
 -2.347767817169647E-002  0.608307742181137      -3.958954991252733E-002
 -9.116687994059584E-002 -0.219407113875558      -0.931075766207846     
 -0.173279806830529      -0.528278621696197      -6.216521959246537E-002
  0.400832974989491       0.368769425831145       0.285765803876434     
 -0.336940552134915      -0.205043987696867      -0.444214689510794     
  0.230317603999638      -0.515502760708403       0.192171854078582     
 -0.132948884114043       0.329405442519729      -0.283409937711256     
  0.269815782054535       0.454702532683503       0.332366743216890     
  0.388223963310461      -1.849546266103321E-002  4.580655160031114E-002
 -1.447789803408198E-002  0.100075789566662      -0.400890725250530     
 -3.209042666304623E-002 -0.222419542537543       0.131557701371485     
  0.491719314755836       0.307145615846385       0.254329511583644     
  0.237150370594525      -0.151720001275301       0.201843029337557     
  0.113286350372379      -5.180100986091863E-002  8.708682963673640E-002
 -3.027975609281210E-002  0.190705196725240       0.244498828624595     
  0.276197816868854      -0.169537893216151      -0.120740873624357     
  0.520325106859400       0.310513868976151       0.362380544640765     
 -0.675977866174312      -0.144839258416150      -0.790064997129072     
 -0.495696453370107       1.918607626711578E-002 -8.676430521878889E-002
 -9.152738877977920E-002  0.169881384584218       0.264955473139761     
 -9.640849154240952E-002  0.212292900624634       0.188443863656034     
  0.183893578597724      -0.133842073994849       0.631357951313166     
 -0.643787151728951       0.134131768656914      -0.244419195742484     
  0.122244785496304      -0.112888018058607       0.426681064274462     
 -0.844954119564984      -0.380716964712866      -0.224950622086351     
  0.178709874795678      -0.172857595131285      -0.218116491920439     
  0.284361310236994      -0.383396191608467       4.025864933132460E-003
  0.273273763792004       0.281051567419977      -0.318357812373565     
 -2.163441524490532E-002 -1.101504526152566E-002 -0.185398146202251     
  0.421374620719622      -0.471529408067107       0.115359341129721     
  0.188438410663322       0.572038444113840       0.179816429309094     
 -0.145536561842819       5.308954879046273E-002  2.558159870677519E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9729726366987        3.32402569243054        5.28717154752636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.92439319602388      -0.958997395388107        4.59835556465891     
**************************************************
     Configuration num.     87
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.013084934112819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95162102352301       3.078976025117170E-002 -1.763446509708766E-002
  5.140029282683475E-002   8.01636898838211       0.111979920556631     
 -3.693238221123366E-002 -4.222072422824035E-002   7.85730919476626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.113323133515536       0.228355672785021        7.78526961358718     
   4.18763535853010       0.157189764320743        7.77128188224735     
  0.199346085370450        4.11514813764359        7.74588368719375     
   7.91462101970024        7.91561471817317        3.87726005689899     
   4.15947950047259        4.19593825956552        7.77442412735342     
   3.81554926322549        7.94650725168586        3.92536818888955     
   7.79156643940870        3.96781453548530        3.83237841733141     
   3.91441773276389        3.90304374785560        3.85311773103700     
   2.02063562560726        2.05088879530901        1.89196621159181     
   5.99458548803622        2.08795629170766        1.91539151392516     
   2.01827797986317        6.07084448636118        1.89690762816382     
   5.98359522979414        6.07203635110553        1.90071582481893     
   2.04112843160208        2.03244929562030        5.82413535872000     
   6.00710365857319        2.06676938295108        5.78242778385201     
   2.04239222476622        6.00830767738520        5.87136538676733     
   6.02238658442180        6.05650281286866        5.83174815541693     
   2.18516108336251        1.50209886562589        7.75590147883326     
   1.77635079763573       0.150238434003634        2.24914071983392     
   7.90997983269839        2.35858696962622        1.47638285707583     
   5.43543977560383        2.22003309538949        7.82849036299700     
   6.19024945054622        7.99475229722138        1.54724978381143     
   4.07397682021334        1.84418350103911        2.26356633670061     
   1.59493022799365        6.25430150101511        7.79516423753156     
   2.24962923440205        3.95082567048181        1.55005896179649     
  5.044277398418574E-002   5.78719694254728        2.20054125942807     
   6.32989719668107        5.66603074668667        7.75091584097046     
   5.82343964285544        4.19139177267614        2.28336484293119     
   3.96485791147510        6.25293488764017        1.51840120422394     
   1.80805982805652        2.53080629001885        3.88767959637786     
   1.71665626349226       0.165716560508484        5.28664451287825     
 -8.612005419615912E-003   2.31384892944674        6.18182932455996     
   6.46854671351034        1.86431097450381        3.75634282691751     
   6.46469393166631       4.023046090703820E-002   6.07172251958435     
   4.09461418840694        1.72831586143288        5.48337544887087     
   2.39855663996429        5.85383956693818        3.91617465979180     
   2.31181760084494        3.87476886771786        6.30142901877661     
  0.154064338575682        5.69634666460484        5.52804587442835     
   5.71182595524420        6.51231003682977        3.95571439181879     
   5.67993645554271        4.03063816368677        5.47284256914690     
   3.95244195167207        6.33013931513441        6.20756926424844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.557331978045     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103678724884578      -0.374952379649182      -0.278793720719819     
 -0.385003079428942      -0.216746507084142      -0.448157326143599     
  0.324330806269282       0.126813421887718       0.399470889830552     
 -9.992695955303879E-002 -0.126647829224581       0.461096885702753     
 -0.502959599949692       0.110109831944892       0.220516023455970     
 -5.169445983966035E-002  0.373127138714678       0.259168343712164     
  0.590534228959023       0.114106415875231      -6.855047452042395E-002
 -0.376004933202957      -9.118965892130813E-002 -0.111787942082363     
  2.132982995521510E-002  0.456153761713020      -4.080339830156321E-002
 -0.156570548978438      -8.976854001542284E-002 -0.894563302546846     
 -4.654164162500718E-002 -0.453242863923509      -1.413180648401781E-002
  0.379918376802524       0.370224102700844       9.485560071111632E-002
 -0.274263119324382      -0.418793633646150      -0.296387860164438     
  0.161226498253048      -0.679284902023682       0.266925785450764     
 -9.229603479550416E-002  0.362910327094377      -1.527253474713708E-002
  0.210457323348491       0.356336588558526       0.324832168137480     
  0.298205831550193       3.887147841095308E-002 -3.728318648661541E-002
 -8.206366351900513E-002 -1.103681664704553E-002 -0.279210386585083     
 -0.300236224735763      -0.299807762818212       0.177535671910913     
  0.614503123764105       0.287381515471036       0.399552411414967     
  0.319160195956844      -0.158670977965046       0.436274751200285     
  0.188481767462623      -1.324271121947641E-002  0.183536800599620     
  3.212617935411212E-002  0.130058176069816       0.215109623617987     
  0.268325924652304      -3.149583168114133E-002 -4.261760778508242E-002
  0.711118674857889       0.382114272331320       0.349176064700066     
 -0.769210803983124      -0.136998974752156      -0.541942508643234     
 -0.549551978791600      -0.167065110542496      -0.180661255300575     
 -0.172744114834545       7.098960602363576E-002  0.356136534375899     
  5.409971640435755E-002  0.172357545451467       3.919590482801198E-002
  0.164615055413237      -2.938064243666181E-002  0.567118216740436     
 -0.649854449127111       0.142010092483954      -0.189975218712188     
  5.717181094050563E-002 -0.174235192460587       4.252544763388655E-002
 -0.851674847171119      -0.304268169613190      -0.269032238853472     
  0.147671213817135      -9.864623090998841E-002 -0.201076787498846     
  0.275535972810486      -0.344549521056340      -0.416451669686935     
  0.244205986289453       0.375680353116372      -0.390352561412865     
 -0.224780392029265      -0.109797717206190      -0.307957347919510     
  0.414581290816861      -0.267828262974177       3.306024064288451E-002
  0.195128182836024       0.739398082739373       0.179554079403429     
  1.417163297508872E-002  8.071199093419461E-003  2.666696671370213E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4432771942486        4.46114307381497        6.52324568286224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.06058545069859      -0.787868559216092        3.83070888569218     
**************************************************
     Configuration num.     88
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.013084934112819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95488190528283      -0.153497467207109       5.198689934429068E-002
  5.215056303527695E-002   7.98802744071509      -8.817541018381889E-002
 -3.691688830848313E-002 -4.220301175593381E-002   7.85401289001467     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.482299192051901E-002  7.075192518256697E-002   7.63151699437875     
   4.14846263714510       1.218044037237790E-002   7.73178125906375     
  0.227035211613279        4.05617903552156        7.75374407714259     
   7.97912627623859        7.71968378798550        3.62659208808744     
   4.17339561782328        4.02137171571002        7.62901872602268     
   4.03129845654198        7.78450200736136        3.72130677683020     
   7.85576038591137        3.77959400874880        3.83380697861333     
   3.94566339177236        3.78429293982973        3.73649264326266     
   2.08165558292944        1.93187383889143        1.86689916901515     
   6.03961681724583        1.85834441828932        1.83916968752463     
   2.04617031804175        5.96238060506528        1.79591281393094     
   6.00662048514053        5.86821177476926        1.76464944765081     
   2.03064758825461        1.97807445089466        5.75667681261604     
   6.01252337906101        1.87152483587425        5.77735292816395     
   2.05959749177873        5.92373238458806        5.62506622228798     
   6.04460682851123        5.84017024048488        5.70505978108284     
   2.25959915515233        1.44552311763920        7.69741696828768     
   1.82701270614882        7.89331958067098        2.04791787493436     
  2.808794396664066E-002   2.12586601845757        1.43590133036523     
   5.64795234595084        2.10864894380467        7.73628813217921     
   6.34222487597845        7.76131421424376        1.44771724946135     
   4.05600556839006        1.66925016675824        2.26875695475515     
   1.66258666253915        6.16718040629049        7.60558672501109     
   2.30782731287798        3.95483111797338        1.51859187180489     
  0.153974304098456        5.69114898335011        2.16273510695278     
   6.35250521965876        5.39984018229766        7.69092398538346     
   5.81722255693267        3.95282036907569        2.06137869232300     
   4.01970842565799        6.19309135586355        1.42087884177273     
   1.78305682830947        2.39669045048153        3.80201191051271     
   1.69269915999950       2.260420550644164E-002   5.40602759921534     
   7.86626888496595        2.14963234065401        6.11451818558192     
   6.35222813928272        1.65160855305726        3.85384513496703     
   6.31536151808951        7.71147024119540        5.92960918383307     
   4.10179484017655        1.51640438191021        5.52410260196554     
   2.55840790737688        5.67479238843809        3.75364038311141     
   2.31621126597867        3.87479536106254        6.04872277276737     
  0.138668261894589        5.68734575612843        5.23774789100225     
   5.81985006921313        6.20884310191002        3.70368155087420     
   5.74057151734102        3.97269666621150        5.45462892545452     
   4.00186036345914        6.16905090245486        6.02358789513663     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.453949557232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.458059222819616       0.151407160103639      -8.183111688705491E-002
 -0.311724182423614      -0.327357399281932      -0.318913440604157     
 -1.609135294444553E-002 -0.360391968556768      -0.225570847800680     
 -0.401998292826855      -8.493742666488643E-002  0.828743348734290     
 -0.250936317060174       0.316145106486896       0.306966719179726     
 -0.265284826740324       8.976654552985747E-002  0.427787216825282     
 -8.001405884071444E-002 -0.568995099827283      -0.224698959143611     
  0.291945904728117      -0.230901406521216       4.099119950405086E-002
 -0.563944459703147       4.049125940479304E-002 -0.647868998791318     
 -1.452939098103267E-002  0.208714571266092       0.259921945838563     
  0.841834323672867      -0.445912079044954      -0.549521493840707     
  0.680285237148085      -0.290729231287138       3.816700246900878E-002
 -0.234406464968379      -0.966174219439817      -0.235794830441117     
 -0.273287454893789      -0.230952512214428       9.778686517413682E-002
  9.513361969599952E-002  0.385692835437172       0.794893353769133     
  0.108506792898563       0.155081524790964      -8.781348739295053E-002
 -7.560207878634061E-002  0.460435461909068       0.343697928425363     
  0.268623221028641       0.712290780652650       0.130282064993080     
 -0.115433149636620       0.207684154161475       0.272785224373886     
 -0.375135253648378      -0.270444457589490      -9.874326986645356E-002
 -0.178572364907163       1.363778930582895E-002 -6.817161527940312E-002
  0.649097089066831      -1.511155490262054E-002 -0.489938921939237     
 -0.351088694049606      -9.700781999178762E-002  3.577784363195278E-003
  0.163623314128577      -0.305683752137181      -0.313257452083729     
  0.137636208771151       0.220736963640329      -0.390648462987038     
 -0.301898911437147       0.355321075325689       0.109598610607924     
 -0.312417399531929       3.355360958536321E-002  0.282581576487051     
 -0.423151934524337      -7.947106768810294E-002 -4.298143343790120E-002
  5.657020473907418E-002 -0.112143201894446      -5.826484460480914E-002
  2.352363845279504E-002  0.467472792222306      -0.167126224672402     
  0.496473707045595       4.518437879395674E-003  0.149003714801260     
  0.284453913236869      -0.114035568259045      -0.553168523053704     
  0.165212204010708       0.342277405896070       0.476986104027476     
  0.199929116345462       0.397298676785631      -0.184474956102288     
 -0.144290622580053       0.233392116077532      -0.162656152696926     
  0.189816980338558      -0.388798825014802       0.226967013896715     
  0.382264171527424       0.338776828865397       0.488855347716823     
 -0.119076616124333       0.108732277420817      -0.138136279717827     
 -0.396196808801345      -0.298158167215380      -0.309281641242558     
 -0.320066825025946      -9.372477089122113E-003  0.104461790409131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.89194624175061        6.49610630078015       0.422478887316759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.588351504140992        11.9255275018532        2.02697266115304     
**************************************************
     Configuration num.     89
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.013084934112819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95754097275745      -0.154430566277518       5.074460203896124E-002
  5.215119693499235E-002   7.98506622485055      -9.242224684945050E-002
 -3.692925613100739E-002 -4.221715052502619E-002   7.85664412579801     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.314755786737547E-002  6.756693048062547E-002   7.63633029655871     
   4.15328453322239       8.133829135104945E-003   7.73262451341576     
  0.229761888531898        4.04916731174262        7.75324601044031     
   7.97992872402384        7.71773358921669        3.61917600526452     
   4.17607492899156        4.01902053634366        7.62404325097086     
   4.02652129713621        7.77641782601468        3.72043017186264     
   7.85533124324281        3.77760880813852        3.82611307596968     
   3.94992951690915        3.78433077880024        3.73959299763205     
   2.08603375573346        1.93222104849312        1.85848268540962     
   6.03813869057017        1.86331102124721        1.83874871322584     
   2.04323894036207        5.95726618807669        1.78998186315035     
   6.00526573734167        5.86958002623791        1.76486347349354     
   2.04415247026359        1.96991726971390        5.75491108615398     
   6.02894533196195        1.86856783630650        5.76709162123277     
   2.06081825099196        5.93051325688282        5.62899024316098     
   6.04088355644173        5.83717067917175        5.69855677596191     
   2.27533035648531        1.42823484922708        7.73234529938454     
   1.82094945853641        7.89739163382784        2.04402393353899     
  2.875688180798426E-002   2.10853268141706        1.42365919656305     
   5.65141455184899        2.10968021183157        7.73264373404326     
   6.34583512390716        7.75361650023944        1.44079764350957     
   4.06728242791180        1.67069646671988        2.25715658784070     
   1.66222632500898        6.17736807357344        7.61486631115046     
   2.33243304400339        3.96009868849247        1.52775944346069     
  0.140095640635116        5.70052145972269        2.15304432212856     
   6.34532098350516        5.39530804759471        7.68634751475783     
   5.79836829690515        3.93150807508583        2.06279121607647     
   4.02518627056492        6.18637300609950        1.39927681459476     
   1.78302581416770        2.39438144735021        3.77943202899639     
   1.68818617033878       3.665579302332392E-002   5.40293267113841     
   7.87628851695583        2.15723648656953        6.11994729233804     
   6.34600478443849        1.63504706968762        3.86067474487697     
   6.32320019116406        7.70689967771475        5.92957395587877     
   4.09836001258944        1.51042038875863        5.53873056778756     
   2.55635462030780        5.67604493307066        3.74137565633940     
   2.32702245990804        3.86649935870337        6.04573285146021     
  0.148988609990256        5.67792805526929        5.23242758886749     
   5.83909378926463        6.19719856368883        3.68924287914342     
   5.73159452647670        3.96670936893182        5.44307560318814     
   3.98592314900864        6.16089150311750        6.04096863995497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.464136848554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.457781436260004       0.141107142635896       1.992848700997255E-003
 -0.235373824654552      -0.299730227005576      -0.183008868820671     
 -5.431259078567239E-002 -0.253589463115459      -0.188799712871214     
 -0.348302290792651      -0.105529838752115       0.731564625128937     
 -0.220923987163460       0.280797814706650       0.428551087375171     
 -0.218784782657139       0.161631706089182       0.284967826175111     
 -3.284812294435444E-002 -0.499052346465213      -0.251989383076406     
  0.184805968550615      -0.246242090656659      -9.951813109259097E-002
 -0.501824339248608       8.128032529494978E-003 -0.552953958292809     
  1.323518409203834E-002  6.026136915782040E-002  0.144785519519488     
  0.872337173506392      -0.307116679463816      -0.542030076171296     
  0.661652741781255      -0.517595101540023      -0.154998796643033     
 -0.314779638734872      -0.836713214432293      -0.174092985344013     
 -0.546922565281588      -0.240192291139531       0.384855832533880     
  3.322710689895168E-002  0.237953192245118       0.705151706345071     
  0.182328046048194       0.107264221597838      -3.876797820075618E-002
 -0.197249769017470       0.594251942885279       0.149841013646531     
  0.319464898110841       0.617005405355710       0.198126473496946     
 -0.128660427164504       0.359992350881180       0.319541314544840     
 -0.288630453908334      -0.278360925601140      -0.244517340560345     
 -0.196234820747005       0.109473315443089      -3.810901205002744E-002
  0.524773430054185      -0.129915715590401      -0.344123967868848     
 -0.392843041502042      -0.198034427740718      -0.243422941066228     
 -1.707731691084605E-002 -0.414770237582443      -0.432056897913478     
  0.224044066727209       6.041845681573187E-002 -0.366723704143350     
 -0.210659772108715       0.297857978206116       7.592379702918826E-002
 -0.146645071145236       0.294487928642508       0.275544739670663     
 -0.442178704804476      -3.711127762462491E-002  9.117697791322472E-002
  4.769747442656821E-002 -0.120669689020726      -3.079429526470989E-002
  9.184995654741883E-002  0.355422396167274      -0.113987154266715     
  0.574963576359052      -1.176999579933092E-002  6.276479539905630E-002
  0.338548778559500      -6.259479491345459E-002 -0.568693877186626     
  0.105965541906688       0.289766511589028       0.396509060041287     
  0.268362496867739       0.359755593082242      -0.298380111166819     
 -8.885606194322003E-002  0.284714695466288       0.143583541583586     
  0.110272199423045      -0.382466514389239       0.201994871789627     
  0.329042490275497       0.352746424037968       0.531085033953674     
 -0.304894027864297       0.201285528360312       0.123169384582669     
 -0.290672643641706      -0.229857046757230      -0.277760410269373     
 -0.168289252908756       2.672000353662699E-002 -9.745916323337146E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.75568092216687        6.39554639787303        1.23524224581748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.402912529829099        11.2831619779479        3.11617559179056     
**************************************************
     Configuration num.     90
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.013084934112819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97870752298539      -0.148534626032428       5.285604938244161E-002
  5.214198093215079E-002   7.97494233703911      -0.104501627144718     
 -3.705190693677288E-002 -4.235736368042633E-002   7.88273790166859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.230164255463019E-002  5.508273418486352E-002   7.68607770567151     
   4.18530211729977      -1.397060110199466E-002   7.74463252262365     
  0.246681859711371        3.99974743590597        7.75700867091993     
   7.97692065456783        7.72427806358169        3.63619186491928     
   4.17840555540594        4.02609551303406        7.63744922427451     
   3.98141141256355        7.75138156660023        3.74166929872457     
   7.86366013891802        3.75797943395941        3.78655971150082     
   3.97115410452333        3.78568916721504        3.76499452120897     
   2.08057250928427        1.93990630668336        1.79711769885768     
   6.03884408724978        1.88921158223571        1.82804484526123     
   2.11028547354263        5.92872284584085        1.72387543587554     
   6.05857359341443        5.84504439046218        1.74894489380497     
   2.09038371489871        1.89115321300757        5.75005092303505     
   6.07678210323760        1.84209221107803        5.76746497232660     
   2.06147342211417        5.98779650539626        5.72269858318147     
   6.05459202144472        5.83553511379399        5.68825071575238     
   2.31259926966422        1.50417026530863        7.87416175953057     
   1.84265577266069      -1.019512827138538E-002   2.20972752883058     
   7.97430693673671        2.06454232472600        1.49585572872642     
   5.64448420697595        2.05415329057442        7.70263280051010     
   6.31729546876617        7.80899462414240        1.42172861003958     
   4.16601382756447        1.59557360343093        2.15855464873880     
   1.57356679021319        6.12753300207626        7.63928830191387     
   2.41251458370775        3.90868621823589        1.40412705790208     
  0.122814583604866        5.68210162721422        1.99589312364519     
   6.26931418123498        5.41848597466616        7.70835339379909     
   5.76403533986099        3.91759418433423        2.17783152586289     
   4.00713856016988        6.16816170934429        1.35626842543105     
   1.78806763101731        2.38040087226649        3.64558053140352     
   1.69079201047725       8.494456613205037E-002   5.38840211507176     
  8.064350023184669E-002   2.31151780284132        6.03788368668576     
   6.44363888052784        1.58713390235008        3.77249774655950     
   6.37532342610528        7.73529121446662        6.04007585954892     
   4.11537405403198        1.54013477353541        5.48084804364053     
   2.53142146903393        5.78171687580116        3.74232724452093     
   2.42162667770084        3.74249315008228        6.09732362363225     
  0.208111440312426        5.68928715850222        5.38586951283704     
   5.81500634806176        6.23119555853807        3.71784934054349     
   5.70287161817935        3.92126990725704        5.34088002161116     
   3.93366781886801        6.15019760917269        6.06256510285450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.511216948449     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.196224959127130       0.199584374865061       0.322560484087193     
 -2.814338854823082E-002  0.163929689422949       0.532532847136152     
  0.107701317331536       0.280592521270908      -0.434707238408209     
  0.411545974690892      -0.326178779525975       0.152550545397678     
 -0.273668080463858      -0.189300138114910       0.414304507071955     
 -0.330543551832182       0.352616433456838      -0.630759740771462     
  0.365015239359470      -6.683048237136070E-002  3.394295690659066E-002
 -0.776214341235019      -9.447122924092868E-002 -0.324500670593264     
  0.238928974206149       8.249854675197033E-002  0.549464318348706     
  4.142027852849920E-002 -0.302937854118974      -0.235332167895520     
 -0.132773524408539       0.176422770081710       0.176946444826262     
 -0.111501778932832       0.260305186619807       0.164370446536259     
 -0.233514541783360       0.737475690831798      -2.464605095298944E-002
 -6.330121499855111E-002  3.449841671991659E-002 -4.353101056044930E-002
 -0.164817198799719      -0.684338763232950      -0.455756271533212     
  0.280508291344568      -2.918075328690105E-002  0.293901430421477     
 -0.189515814902628      -0.492910294930863       -1.20224040465141     
 -0.311837103562660       0.251627670222321      -0.108129407736999     
 -4.612517015670232E-002  0.104921836671064       3.618216661355162E-002
  0.153346376780378       0.221064177048831      -0.146193923597683     
  0.291002690078785      -0.665479481919302      -0.136748275931202     
 -0.271660880855241       0.194402999468978       0.153256509729712     
  0.258478733898803       0.179055526530154      -0.310597161975601     
 -0.292066461257999      -0.329641923463749       8.487210496507057E-002
  0.701805739532299      -7.566750677357591E-002  0.491764151655313     
  0.134747546843293      -0.177937325858292      -0.517984210285240     
  0.306526101162267       0.325448579332326      -0.282556751111200     
 -9.377654316493170E-002 -3.833507765130618E-002  0.117937513546469     
  7.682701525724088E-002  0.241028971352012       0.493658939550188     
  0.106609531607093      -0.430707603111212       0.266000086920722     
 -0.793787998405985      -0.268376153132487      -8.649495979378359E-002
  8.269388249733674E-002  0.283610179867288       0.863490401327177     
 -0.186147628764640      -0.234553306760720      -0.281959958566387     
  5.242501954991469E-003  5.549805644146924E-002 -8.384980660500238E-002
 -5.086547460407498E-002 -0.551413270117961       0.439345116173136     
 -0.112118455225964       0.484676798901514      -0.301089590386242     
 -0.603624708949868      -0.239636036484648      -0.478217086768608     
  0.270531195665491       2.371601722455660E-002  0.147852005377170     
  0.561414574313133       0.341371491291026       0.366437323939329     
  0.483994201109269       0.217308572336217       5.795954024001331E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.107884946092189        3.54444175737668        3.51862800208409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.03265214785022        11.8575455629005        6.96848822990490     
**************************************************
     Configuration num.     91
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.997575694454264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98257157643448      -0.145345215875413       5.452138926335812E-002
  5.213437516253619E-002   7.97452631973686      -0.103448984879035     
 -3.707408792278563E-002 -4.238272075834885E-002   7.88745687333847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.576081486711926E-002  5.680952294982654E-002   7.69545932904022     
   4.18915141646461      -1.460686902934732E-002   7.74840559445393     
  0.249390295552467        3.99422926515424        7.75770810794405     
   7.97870637091613        7.72751194367078        3.64582689499007     
   4.17729037557574        4.02914108582103        7.64593136548100     
   3.97305472212916        7.75353072367749        3.74637237134380     
   7.86812081025292        3.75570119395161        3.78388244976104     
   3.97095338506523        3.78613705159631        3.76868288497628     
   2.08296431554178        1.94189962403776        1.79705865822262     
   6.04159877064540        1.88922667758130        1.82115984818991     
   2.12400551510627        5.92945754597324        1.71644466558986     
   6.07104419571526        5.84381591075304        1.74803141724521     
   2.09083118873570        1.88890427659255        5.75038586080851     
   6.07852564885571        1.84010325016001        5.77395872557282     
   2.05950810809493        5.99093892615985        5.73676994526496     
   6.06426296403205        5.83737836198647        5.69507764785846     
   2.30751402750462        1.51214020854136        7.84404746896464     
   1.85376790804659       1.728679113599196E-003   2.22067950509966     
   7.96271442400564        2.10487142544710        1.51045642178944     
   5.64657397549848        2.05091477585267        7.70756527958090     
   6.31776332427493        7.81361949356123        1.42131890453978     
   4.17291889691184        1.58361774416385        2.15577788060934     
   1.56723729165153        6.11815263340972        7.64226562617428     
   2.40703161615758        3.88886004805738        1.38082517255161     
  0.142464693299267        5.66480231904679        1.98474567207432     
   6.26583580847259        5.41651838843981        7.70768517507813     
   5.78216669738092        3.93094891835396        2.19203451226021     
   4.00736644621914        6.17171370266569        1.36836168606132     
   1.78771249827033        2.38847554872619        3.64502635184024     
   1.69717092892896       6.353940633549997E-002   5.39813002930327     
  8.692443522913862E-002   2.29815502011759        6.02082740241764     
   6.47079239811223        1.59866405889256        3.77444680734627     
   6.37468803527742        7.74001548834211        6.05411424629231     
   4.11151888895652        1.55059079670096        5.45147083040728     
   2.52383878193379        5.79095042985624        3.75890571382038     
   2.43567830592808        3.73279751306447        6.10666221060957     
  0.190425156270403        5.68551385348450        5.40409788644595     
   5.80723673115642        6.24534579546086        3.73538393874492     
   5.72195693151262        3.92688789154558        5.33977655297112     
   3.94648875878882        6.15722710191794        6.05583183898093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.550934764142     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.165131102914898       0.180635944653284       0.227705643407864     
 -3.824938479247457E-002  0.161906084495890       0.499312716287334     
  6.963311443661371E-002  0.302929594587029      -0.476608192522074     
  0.441507262646630      -0.365831243974493       0.188095555209358     
 -0.190603202778806      -0.205658961215351       0.330939330308874     
 -0.294111697487029       0.269957910360253      -0.643593738139920     
  0.324565102918459      -2.227310559296842E-002  6.059683455802912E-002
 -0.669027837139878      -4.079851298357227E-002 -0.226140525644276     
  0.258174986247707       3.679794424056591E-002  0.269284032808651     
  7.447794736337261E-003 -0.211227351464420      -3.711555674204549E-002
 -0.349897572343069       0.103667553232229       0.344198364091384     
 -0.124750588576983       0.341652052748218       0.291279887742380     
 -0.230253025025150       0.575305227834711      -5.398808424109567E-002
 -1.198917351928581E-002  0.106652348602554      -0.220709266354786     
 -0.173279536296996      -0.750154707987301      -0.614198763888450     
  0.223024530380271      -3.636748405948786E-002  0.261281178637344     
 -0.218450366429537      -0.579446257811091      -0.793948776248931     
 -0.420649566298046       0.249646909561549      -0.204021950970126     
 -1.601590485382871E-002 -7.688274041119385E-002 -5.829527344078837E-002
  0.113980071724613       0.250281475395053      -0.214593805747700     
  0.390393263358611      -0.728181510535494      -0.145486936632838     
 -0.132096503953388       0.291694301731042       0.113007979503335     
  0.355570810445805       0.248360256386409      -0.245657631370050     
 -0.190763636398275      -0.172934967262058       0.206985974657044     
  0.582767270417343       6.063637041781339E-002  0.502627243117760     
  0.135844776791602      -0.168726322777128      -0.402164140312762     
  0.152562709713681       0.200998131933807      -0.321867214313130     
 -3.093043834826132E-002 -7.218289736275840E-002  2.489984403854727E-002
  0.159916021017431       0.187702561138100       0.559110842603078     
  7.704233725835731E-002 -9.265440835492388E-002  0.250254644542659     
 -0.910182260376169      -0.247049204434451       3.870410049205719E-002
 -4.522618373453476E-002  0.239506940037319       0.838149597578502     
 -0.135414939211921      -0.236982700533869      -0.242337312917046     
  0.181907206587416       0.106437670655805       7.030881354096029E-002
 -5.904242776148627E-002 -0.680253429670023       0.275940089401733     
 -0.182334616588418       0.552511283075701      -0.386878354705511     
 -0.344418800418999      -0.200801327864159      -0.486635287035470     
  0.408378634864628      -1.881862462731118E-002 -4.989770275736235E-002
  0.422737152022388       0.277095029329653       0.350128017399002     
  0.302933411253955       0.167396911267240       0.130181554489393     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.964356619321520        2.72429225695517       0.291229952803748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.20340716897045        11.5752976138621        6.61834271740576     
**************************************************
     Configuration num.     92
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.997575694454264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98711397216697      -0.142497243518506       5.698562232348529E-002
  5.212814111426470E-002   7.97476654554031      -0.101779308163375     
 -3.709312151213388E-002 -4.240447976436706E-002   7.89150624106471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.988377262384450E-002  5.986242137494491E-002   7.70445699943718     
   4.19397174630965      -1.568150940081405E-002   7.75227082140687     
  0.252040446361942        3.98915114237935        7.75741535881187     
   7.98177978573074        7.73016485298937        3.65751859197504     
   4.17644951767912        4.03197017056254        7.65449455172570     
   3.96532065885283        7.75647040398102        3.75135420457918     
   7.87388057833238        3.75271453875655        3.78220417038786     
   3.96975872769533        3.78634192223208        3.77221462899450     
   2.08724270777961        1.94444759589737        1.79753088302434     
   6.04564859822336        1.88727436197751        1.81489193144150     
   2.13534922669441        5.93080724942796        1.71207784636628     
   6.08343720429922        5.84431286575050        1.74953489709612     
   2.09060403381479        1.88870085914344        5.75066396378632     
   6.08099567999076        1.83878911845216        5.78023895009293     
   2.05741081569704        5.99185846538418        5.74760441566917     
   6.07527444925948        5.83855569291795        5.70415582307306     
   2.29941338928215        1.51147189353517        7.80597091814606     
   1.85844230339824       1.607236254233744E-002   2.22588083618067     
   7.94922686681402        2.14349500081985        1.52498401383395     
   5.64918069233713        2.05117360508081        7.71250583615193     
   6.32539445634078        7.80968570724745        1.42013069621886     
   4.17843991595372        1.57607019631315        2.15618201802545     
   1.56801890697184        6.11374866793768        7.64694996537103     
   2.39845000103774        3.87105330357110        1.36141507673361     
  0.167588515420802        5.64607895308291        1.97964546899797     
   6.26516964591712        5.41333936941885        7.70354570846673     
   5.80281332451859        3.94454263966062        2.20163635212600     
   4.01034995494204        6.17465018216141        1.38253320558882     
   1.78822040381134        2.39931915535073        3.65135481691727     
   1.70487923017136       4.091739812400580E-002   5.41150198933104     
  8.446095690659990E-002   2.28303844127586        6.00570787140041     
   6.49781797563167        1.61330081655745        3.78260761467051     
   6.37453412148199        7.74404680309365        6.06632151292103     
   4.10641276603526        1.56251634843229        5.42350390495435     
   2.51444295636565        5.78998593692984        3.77680864451737     
   2.44761899335389        3.73077283477779        6.11151281776219     
  0.166971364917966        5.67970479452716        5.41487998225366     
   5.80851170101010        6.25883233977727        3.75211393840208     
   5.74902859683825        3.93579503083664        5.34459125401059     
   3.96270632467008        6.16525491558036        6.05173182180090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.596022161510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.135444426680737       0.155401524677802       0.103052765390018     
 -3.864086888850156E-002  0.151865597140999       0.429649676279059     
  7.526026963467968E-004  0.333530698160349      -0.541589861025774     
  0.423714723245951      -0.384797000503669       0.257440785337186     
 -7.416365658521357E-002 -0.208858248793416       0.239717756272318     
 -0.228649118979052       0.173587644869410      -0.611173074501923     
  0.271198366218882       3.639742238697929E-002  0.112120230276837     
 -0.485657290152434      -1.202493465159495E-002 -0.103306196124998     
  0.230814070146687      -1.005272373892061E-002  2.345280276755026E-002
 -3.577978262744353E-002 -9.664908001473077E-002  0.176821511151486     
 -0.534357632190948       3.759384545433211E-002  0.480612754690811     
 -9.752868963436620E-002  0.342491040437511       0.350227183545979     
 -0.243943710134290       0.428339472671023      -8.890986510271696E-002
  1.409832403551097E-002  0.179219223657129      -0.375706752784265     
 -0.177340823031455      -0.814173108500566      -0.711448094838396     
  0.155903716913612      -1.540696625532411E-002  0.210048030500558     
 -0.233041171401447      -0.593421016761493      -0.321145347258008     
 -0.480579394842040       0.217906880306335      -0.265144094229960     
  8.702600669316879E-002 -0.267847927306479      -0.150233514210380     
  5.385584780098648E-002  0.245166722356225      -0.210819483669893     
  0.447044028879516      -0.695384491379277      -0.126856287091735     
 -1.172195505431191E-002  0.346569038207077       5.941195368215522E-002
  0.409613300427943       0.278026315469077      -0.164095047038254     
 -7.400092804010799E-002 -6.877665184102806E-002  0.301278283446902     
  0.407141241629430       0.209161241918608       0.465900297419856     
  0.131822997591693      -0.153161485703564      -0.177011829253696     
 -3.122244613650325E-002  0.114454612922250      -0.334271013213772     
  4.435396108356267E-003 -9.260895143424430E-002 -4.468083575915067E-002
  0.257767956448677       9.733074901410749E-002  0.548824847484362     
  3.886021159654122E-002  0.242357352649346       0.178236635121664     
 -0.913258519731070      -0.222069522884218       0.177625522154288     
 -0.178076741508583       0.145177953719287       0.691037029720326     
 -8.769590861854322E-002 -0.221551416091825      -0.181754209168590     
  0.358224585368680       0.145133218157936       0.188518653313294     
 -3.698432892700605E-002 -0.714144041727872       4.905495141620547E-002
 -0.249895117251870       0.563442537765601      -0.432222558377831     
  1.598098119520016E-002 -0.120488993835788      -0.435206907193397     
  0.469905589107427      -2.164915651298807E-002 -0.246254931595863     
  0.193284922521702       0.164152303115176       0.278792529595596     
  9.459002910171553E-002  0.110603535860738       0.211737011613391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.58622374006420        2.40787133738204       -3.40012359241395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.410427932816555        11.4008876452559        5.37885808386113     
**************************************************
     Configuration num.     93
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.997575694454264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99210583223996      -0.139749346773148       5.955639811537736E-002
  5.211735466935633E-002   7.97515569605108      -9.892714312708176E-002
 -3.711473245860823E-002 -4.242918517888676E-002   7.89610393767273     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.104150991847354       6.334441761840304E-002   7.71481489007176     
   4.19947080343615      -1.602997076460726E-002   7.75744309600864     
  0.254452077840627        3.98445617121426        7.75693479771766     
   7.98562623164175        7.73186720281220        3.67129021830827     
   4.17603891860359        4.03469618750596        7.66411394651499     
   3.95795124049272        7.76000338727556        3.75687803839885     
   7.88048067906512        3.74923969185696        3.78224754173381     
   3.96810295689225        3.78652956035155        3.77617663426812     
   2.09263598914373        1.94741682767551        1.79850425936084     
   6.05023196540709        1.88490629552840        1.81001299009772     
   2.14319611449894        5.93271944553890        1.71116296730239     
   6.09573897536808        5.84683635195714        1.75308324500635     
   2.08965128048115        1.88994457941644        5.74994503677440     
   6.08349286085592        1.83740655911622        5.78555293425717     
   2.05551162097810        5.98935634966926        5.75709103175814     
   6.08690007492394        5.83949652737065        5.71654346662433     
   2.28889058092538        1.50114382827050        7.76893419920029     
   1.85525405552634       3.195595333947208E-002   2.22711532727895     
   7.93721628072896        2.17569204448407        1.53825261528531     
   5.65367514928511        2.05666140686235        7.71790640087288     
   6.34061689131824        7.79853125078137        1.41924220411455     
   4.18335873812516        1.57367434584720        2.15782831293977     
   1.57635829760404        6.11429281940008        7.65308026733099     
   2.38777102175491        3.85573833938134        1.34824023024611     
  0.195527095352691        5.62943870472227        1.98184901424123     
   6.26792888547113        5.40847369028399        7.69899874431445     
   5.82144928811835        3.95530228044136        2.20739083536946     
   4.01573710315708        6.17715781488008        1.39641941001207     
   1.79441353158822        2.41066961058400        3.66422085007344     
   1.71100459726377       2.228240241540360E-002   5.42770025940388     
  7.478531013071313E-002   2.26597447562382        5.99482162106226     
   6.52251681549795        1.62922913040567        3.79735329483796     
   6.37433691521057        7.74461156804805        6.07495557742052     
   4.10292763100508        1.57771722023554        5.39962818809246     
   2.50368555183512        5.77813928254379        3.79549805152740     
   2.45674308188544        3.73638047331822        6.11144171161543     
  0.143076132359708        5.67280574752197        5.42032979374820     
   5.81922049803327        6.27248236027377        3.76719834336437     
   5.77832667499452        3.94522183238365        5.35587047870940     
   3.98071677728351        6.17272390512309        6.05195605424152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.632231269294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.117161237306927       0.125282420945521      -7.088864427165649E-002
 -3.323938661400825E-002  0.117666539208745       0.315909976013837     
 -7.942044137953552E-002  0.368362105217194      -0.612173593509689     
  0.365139336228685      -0.388229900107110       0.365376365007896     
  4.087602950047804E-002 -0.195608616638983       0.120505144482097     
 -0.148937864081278       6.468024222265707E-002 -0.513661218742386     
  0.214470109589826       0.102098143409856       0.190088316412805     
 -0.284063047910495       4.142339415088669E-004  5.039697419532538E-002
  0.168074255946434      -4.708668373589353E-002 -0.128008376827793     
 -5.994325769628289E-002  1.561500374905115E-002  0.359852122118407     
 -0.635943492264970      -2.084748149211264E-002  0.564444730491122     
 -5.870740858676189E-002  0.255688832359766       0.367541908440548     
 -0.263463411147846       0.338177116715467      -0.126109223270593     
  3.351758146677414E-002  0.252237019502771      -0.476812063972633     
 -0.156799716108531      -0.850569666411397      -0.761186427625584     
  7.478732359989389E-002 -2.048862827530255E-003  0.117011641313304     
 -0.218521360207589      -0.523523804594561       0.174988449070354     
 -0.465867385349044       0.144293710407854      -0.293093944185134     
  0.257603719971006      -0.430940874104747      -0.218779950826595     
 -1.756932465950827E-002  0.194446047245101      -0.129090649676302     
  0.439605059224024      -0.557591485797705      -9.176421769288054E-002
  2.607084137771072E-002  0.345253462494627       2.233364869089488E-003
  0.405539271033942       0.263222538797372      -4.289348681313072E-002
  3.943362594806520E-002  2.534200009666326E-003  0.348271240158282     
  0.202934357789781       0.327744781118966       0.387052414501664     
  0.131637433012255      -0.134625577610393       0.116915343816880     
 -0.182682000674436       8.675626533959294E-002 -0.328227773352271     
  1.938698430293683E-003 -9.227149793980911E-002 -7.679482964012070E-002
  0.323675316954674      -8.571082266388899E-003  0.410515415138273     
  1.333653079407387E-002  0.464731126339585       5.108091998968502E-002
 -0.798333911797440      -0.173618210676392       0.316854478921643     
 -0.299511842539061       2.609072401439107E-002  0.419171173282899     
 -3.946324522217828E-002 -0.164320017851083      -8.075683831501342E-002
  0.470571134346735       0.129418799477885       0.257204125500764     
  2.098914999996473E-002 -0.638793516960935      -0.209274548113859     
 -0.304723710875145       0.523877940102695      -0.405081936008664     
  0.372904698107776      -3.721541176133075E-002 -0.350447523603707     
  0.445526961101511      -1.911075350724454E-003 -0.428664983526013     
 -5.003567303663068E-002  5.359044145212480E-002  0.173576027020634     
 -9.109611871390337E-002  6.999548418023531E-002  0.248250113983783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.98586896493041        1.71686924174986       -7.01244019202958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.296511108239348        11.0695078478062        3.68190058405682     
**************************************************
     Configuration num.     94
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.997575694454264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99716179727955      -0.137011688672549       6.162145213853408E-002
  5.210685490949533E-002   7.97594407974008      -9.558218114335795E-002
 -3.713711868180515E-002 -4.245477688187585E-002   7.90086657324739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.108301673145261       6.752924708671111E-002   7.72518997599018     
   4.20499570646047      -1.603137907041990E-002   7.76312771700515     
  0.255873618857681        3.98067139255323        7.75557896080906     
   7.99039443006189        7.73309679349234        3.68656909954240     
   4.17608757352237        4.03698578986643        7.67373431364474     
   3.95041605300720        7.76410741972677        3.76150785716515     
   7.88749405198565        3.74589897773040        3.78269028696292     
   3.96603231588152        3.78712710453593        3.78042634326163     
   2.09825575481713        1.94970393136386        1.79811381897418     
   6.05489111090941        1.88174352419312        1.80654274049824     
   2.14766781387655        5.93466532914089        1.71368719551120     
   6.10862388532927        5.84997327066932        1.75861307664450     
   2.08774095909402        1.89301741779012        5.74777435077875     
   6.08586585505710        1.83701769593541        5.78824371032763     
   2.05309484842083        5.98333543054356        5.76408563578522     
   6.09934582961668        5.84128752037898        5.73092200312720     
   2.27320042766097        1.48267503197630        7.73681367319457     
   1.84421226810100       4.829818987951237E-002   2.22408122015795     
   7.92932418946552        2.19980810372201        1.54555815495663     
   5.65707169549220        2.06510937610946        7.72249116209493     
   6.36355152117194        7.78259911857780        1.41644830451320     
   4.18935437959570        1.57637492563580        2.15831622751894     
   1.59103792755776        6.11909816019893        7.65920666571446     
   2.37822652716912        3.84192014652519        1.34006966567099     
  0.224251233918524        5.61735678905433        1.98780801483300     
   6.27319438816065        5.40274970867463        7.69477928496208     
   5.83778866220466        3.96491567874323        2.20864701486739     
   4.02257571368210        6.17838877948327        1.41054729986669     
   1.80773953691856        2.42284123355911        3.68218177157396     
   1.71715851585667       1.012747988228809E-002   5.44584211695101     
  5.992437332420817E-002   2.24798509882026        5.98876609841349     
   6.54243317975250        1.64785326599605        3.81656823027001     
   6.37473103097268        7.74279016084249        6.08245403685557     
   4.10336094681326        1.59454887796344        5.38031345171619     
   2.49236093062240        5.75592703905039        3.81015427915188     
   2.46342351255506        3.74922484793927        6.10574279531089     
  0.123917819114732        5.66603306862972        5.42097277700910     
   5.83661772329558        6.28511682193735        3.77810423418757     
   5.80608990487714        3.95427963767689        5.37085021840666     
   3.99753773976751        6.17995152281111        6.05693837622776     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.659332753014     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132712199771986       8.938683235208097E-002 -0.232575438798172     
 -4.061629213255830E-002  5.870283133256606E-002  0.190896327465110     
 -0.149363591253129       0.402466239184551      -0.659294687705041     
  0.284453625051817      -0.379228208440399       0.461235975696023     
  0.140729041668997      -0.152906163379365       7.828176725686833E-003
 -6.708328479644805E-002 -3.914954071023524E-002 -0.387630203703327     
  0.178328753779705       0.174731758622636       0.264896574597366     
 -9.528717903545603E-002 -1.608778394381496E-003  0.180030350187763     
  8.333068329345433E-002 -5.276860556377501E-002 -0.176113793831790     
 -4.003227558687757E-002  0.132593701845782       0.475622319201393     
 -0.635140189751091      -7.271093372451240E-002  0.571051043180433     
 -3.485124532395013E-002  0.135070508099113       0.340491360216274     
 -0.265262120760233       0.298126795140694      -0.143890555119451     
  2.980212360496873E-002  0.315548872565308      -0.494398327851337     
 -8.725317377603863E-002 -0.837703061216695      -0.764866759870907     
 -2.595368896124719E-002 -1.291747447947020E-002 -8.687746421094860E-003
 -0.149494237495149      -0.388224911168549       0.561281396960584     
 -0.391521124007245       5.034539438653516E-002 -0.268625458191269     
  0.394288130770823      -0.553684446501716      -0.243075123615749     
 -7.613194877174617E-002  0.113944986604609      -5.148916212629498E-002
  0.369889902833514      -0.346989294653596      -2.521205554071945E-002
  1.100107716510872E-002  0.280263366907836      -3.543614635657957E-002
  0.353712418011594       0.212331184796802       8.229685618617080E-002
  0.138191482446732       4.808393718893165E-002  0.347775863644567     
 -2.264588735004932E-002  0.398735045696311       0.303237912684859     
  0.134825406694807      -0.118552906617066       0.415080737619038     
 -0.289763875615146       7.535291790269577E-002 -0.302993202530484     
 -2.665904733952930E-002 -6.178053379266397E-002 -8.773711896721580E-002
  0.333547430437870      -0.121792245676531       0.226993524682323     
 -1.061639122687181E-003  0.561291188843554      -0.129286474511923     
 -0.642043583721166      -0.107300850927046       0.429641785069159     
 -0.381354462760771      -0.126888829874372       0.106581806044071     
 -3.912252086997439E-003 -7.561388070476929E-002  9.522834830803425E-003
  0.546859699622087       7.026581718084249E-002  0.287910681716204     
  9.454833976301374E-002 -0.463458827773164      -0.413558414095088     
 -0.350956732298095       0.416953116630195      -0.316637634076133     
  0.651947820640094       4.095264827919430E-002 -0.260336152754355     
  0.370090024962401       3.971181808860670E-002 -0.550589756402314     
 -0.258359440299675      -3.109544104765068E-002  6.522849474302568E-002
 -0.227511495394046       4.099011071418196E-002  0.231061913957126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.11711646827367       0.903335036580793       -10.3311034520149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.589311718102798        10.8448912659740        2.02189282606014     
**************************************************
     Configuration num.     95
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.997575694454264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03111370302145      -7.975164044758293E-002  9.877727487676385E-002
  5.200802380511860E-002   7.98970266257323      -5.529852229704638E-002
 -3.715461300337514E-002 -4.247477621261742E-002   7.90458846404800     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173237054791338       0.106641196941401        7.76446629843691     
   4.23552197346685       5.339374844436156E-003   7.79050571300252     
  0.248435495788076        3.98529808498653        7.65526156990131     
   8.05039594304090        7.74154440050170        3.89212816908582     
   4.19384030817125        4.09370680065316        7.73706252206219     
   3.88599568708690        7.81050049175741        3.76162132608834     
   7.95306558465064        3.76041802678149        3.79956456609844     
   3.97109568862914        3.78721602051455        3.82279691649893     
   2.12551717527106        1.93569790710927        1.78031421383777     
   6.12429464828198        1.93546386335316        1.85113346301575     
   2.09355609654381        5.96557146013296        1.81732770693811     
   6.21366439718309        5.91898008165296        1.85599454540162     
   2.03416760750637        1.96379437283945        5.74814408572484     
   6.05827503719837        1.91458666797241        5.79313269692512     
   2.13068620586634        5.87585827116465        5.70508730408639     
   6.17448782804266        5.90391909160389        5.80205174989728     
   2.29102434971991        1.49434337570473        7.71963758453513     
   1.76762165890449       5.671124248399263E-002   2.19569492487163     
   8.03276074524962        2.15108793152745        1.52230494283279     
   5.56233030042970        2.10635466190286        7.73777264756037     
   6.52837887224952        7.83102328818388        1.48179767743170     
   4.19316796609187        1.57127046828612        2.14323369420223     
   1.77662110828595        6.15248165750945        7.74895259325563     
   2.42299617294729        3.85064321798666        1.41281477803961     
  0.179184169546407        5.66633577148845        2.15295866822260     
   6.41487965967866        5.40568649072247        7.88463533051870     
   5.74504703025686        3.99489188192471        2.19776144422158     
   4.02633511056563        6.31567943738618        1.52756733686990     
   1.88160818966993        2.38781894512713        3.73975773438942     
   1.85749189698099       8.718250657069194E-002   5.27580075827824     
   7.95024988489183        2.12545417752249        6.27407064430134     
   6.52630871224763        1.67947928378651        3.81605425851779     
   6.41259563061452        7.76308620323239        6.20690979058961     
   4.18793591493832        1.66695847703231        5.41240430821494     
   2.52184619957586        5.71490897277883        3.71239273148732     
   2.28024772761284        3.80761173556015        6.13413230002071     
  0.218690312141982        5.65910681081815        5.34791220927441     
   5.98703319225675        6.38976499737210        3.73370765522269     
   5.79411021924197        4.04990409084167        5.42953279464345     
   4.02026820549462        6.19152928695320        6.05786745952953     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.583717196620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.821025857873607E-002 -0.275921246398207       0.241190194799473     
 -8.402063273866460E-002  2.246334712571946E-002  0.280333775232686     
  0.229096793592020       0.493807543521742       0.773186859412805     
 -0.273462930244552      -5.818525789077333E-003 -0.797179973034255     
 -3.689968940056751E-003 -1.231352691290336E-002  0.495261062208426     
  0.798562044289424       0.146379780356874      -0.446308193015479     
 -0.116895506374269       0.186513938128519      -9.800312553209625E-002
  0.380693249362433      -0.261145398987819      -0.572052509184258     
 -2.153669561661838E-002  0.286697106105342       0.131256777961803     
 -0.641169067545416      -0.503820568810861      -0.203028413216479     
  0.398323306165626      -0.103372365079595      -0.701735543699115     
 -0.772334784368199       0.119561913465942       3.140447907567860E-002
  0.477053380661825      -0.694804544298941      -0.201896729787394     
 -8.366963910994503E-002 -0.197260118744809       0.151829663533733     
 -0.331640754526206       0.604193826098637       0.456673865122424     
 -0.416042630073774      -7.571250266038497E-002 -0.144183524068091     
 -0.120247660347846      -0.222014671325205      -0.149149752177602     
 -9.628817383898909E-002  0.175699767504449      -0.161991903561078     
 -0.116765020434686       0.464820872977653      -9.073354185545482E-002
  0.224828101691699       0.207319650652130      -7.269983487326341E-002
 -7.055788875047814E-002 -9.061252682652592E-002 -0.227614655797682     
  0.269915745139749       0.209655984302693       7.676651190419337E-002
 -0.487084831220466       6.236507917564462E-002 -0.717696084036471     
 -5.444556008044538E-002 -0.205639224883205       0.116581915545811     
  0.650173288070209      -0.209637721198769      -3.064544886445907E-002
 -0.370411547292308       6.410814455392816E-002 -0.931720203068897     
  0.257375984563307       0.175495662472479       9.043624125951025E-002
  5.371437758635303E-002 -0.230383459696144      -0.233090650739614     
 -0.185426637787817       0.318484463674432       0.414250238519034     
 -0.282070240624126      -0.220161557524500       0.756001432055910     
  0.109271819718362      -0.229027727601446      -0.660334868659811     
  0.253617868922298       0.220160953704214       0.896574598398796     
  0.121234817535321       3.804227782359431E-002 -0.257712037711121     
 -9.448338195072291E-002  0.166987818180703      -6.247366574783760E-002
  2.340018078152922E-003 -0.289798265890566       0.900900567500942     
  0.343597023424861       0.355110667757978      -0.163828109473822     
 -2.444314855722473E-002  3.410024317643386E-002  0.241326303986811     
 -0.304884754720178      -3.743250450312983E-002  0.810992648855483     
  0.279448219406856      -0.208194261920748       0.111475921920656     
  0.170539309549364      -0.268474727615467      -3.954500067617547E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9169535727941       -2.18986853313759       -18.2259103301796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.200872532511240        6.15509664018090       -3.97868346655524     
**************************************************
     Configuration num.     96
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962952854178759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02668797377163      -1.718659264184345E-002  0.129726358566421     
  5.163789993857699E-002   7.99552406524340       3.211386872845874E-002
 -3.677425768667526E-002 -4.203995787774972E-002   7.82366843809198     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.194960063436294       0.105932996198837        7.68322998168574     
   4.24941077257902       5.094876242715891E-002   7.70567828206372     
  0.198065744287691        4.07511408437586        7.58523379658421     
   8.03256573399471        7.72548794055341        4.03484380919918     
   4.20997553102744        4.15091348731118        7.76381073775593     
   3.94745878973896        7.84725087289939        3.72611521067149     
   7.95352715244212        3.82961824422068        3.82696200042109     
   4.03710477707664        3.72411821317951        3.82613628695109     
   2.03619238644406        2.01046043930778        1.84311887233350     
   6.10623306684186        1.96742017566922        1.90516045947065     
   2.10736378226038        5.93290738026022        1.79674866479118     
   6.08225257114984        5.97576342544306        1.89202131260859     
   2.11337394792385        1.91677980149013        5.75649871027061     
   6.13873911674340        1.91639525959927        5.80385540475074     
   2.10321905043729        5.93044792103169        5.76825710308770     
   6.07562739010363        5.91212162967642        5.80992159140138     
   2.24274015447963        1.45176816761075        7.73262257319499     
   1.75545291920513       7.579132433418531E-002   2.14910352271520     
   7.96674933577179        2.35328246273348        1.59606431760780     
   5.64543174150496        2.20270566605692        7.70101145970151     
   6.33403468793404        7.85814154611305        1.55703578602465     
   4.20047704221680        1.76776532218147        2.25552170370674     
   1.58301309059878        6.09665508621444        7.65278920340066     
   2.38988079765017        3.89111043224567        1.53295649113217     
  0.188133868905524        5.75540242375550        2.14488793960457     
   6.29933011601410        5.49001081148178        7.75166774332786     
   5.88373358122629        4.11711809748006        2.20882981987718     
   4.01075156765032        6.24687336912096        1.43773083950289     
   1.93804976346518        2.26363134336073        3.76406422175018     
   1.82191880962511        7.95299878072864        5.53125412620856     
  5.327801111966412E-002   2.20992853762115        6.08632279579635     
   6.46887125714123        1.71123334281332        3.85627608760018     
   6.40610431728062        7.83828442511738        6.16670520162011     
   4.16146815697167        1.62832642562231        5.40493124811725     
   2.61047604712933        5.70685665647300        3.83416293328941     
   2.41110722153655        3.86346573169148        6.02729223601808     
  0.202938244076798        5.63274573305026        5.29906357435075     
   5.87973447410703        6.44282385072449        3.86387427122729     
   5.92969449479833        4.02170201574222        5.45510323623698     
   3.94842383863876        6.23987216980165        6.27458966692321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.627391001886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.283562548497624      -1.764869655298365E-002  0.201072346435570     
 -2.154075523332197E-002  0.414794433191805      -0.221491339771092     
 -0.105588333364998      -0.290902437526574       0.289032615881269     
  0.119472778150330       0.187521478309332      -0.715780969934389     
 -0.328157483517232      -0.380476751914945      -0.275499966046629     
 -0.172982430760211       0.271122398694986       0.612863310740684     
  0.244908465905451      -5.884846438378676E-002 -3.453832791053957E-002
 -0.290721200309437       3.081924212280348E-002  0.250097931956714     
  0.348132698818204      -0.769739270639471      -0.300901268980936     
 -0.202991967860194       0.133817955960345      -0.371526221174109     
 -0.294737845344459       0.419575487486642       0.567852303630965     
  0.647079936491607       0.370632778921535       0.130612648695023     
 -2.657000092619731E-002  3.203135610853249E-002 -1.584416065570568E-002
 -0.632309561563801       0.101708468291800      -1.244251042886266E-002
  0.202850987728309      -0.210147800740192      -0.451290610376963     
  0.192163867892514       0.581257699550832      -9.208606946724716E-002
  0.197071290135961       0.396365331590200       0.268858927893812     
  1.970237071135079E-002 -0.105386274566594       2.062416286629793E-002
  0.299217556521003      -0.319394811295470      -3.283961325302753E-002
  8.211621240981072E-002 -0.141977666768620       0.455649455143438     
  0.123288686791985       0.294042208051383      -0.148889755580086     
  0.169842680259036      -0.172616069820241      -0.457329381940278     
 -9.421278125082722E-002  1.833852011752475E-002  0.230692166528540     
 -6.319297306796223E-002 -4.070149714547702E-002 -0.128158016295597     
  0.222420065144825      -0.202049132888167       0.138959916194762     
  7.180840499708158E-002  7.315349537114360E-002  6.641958040783529E-002
 -0.385945787313759      -0.450088436342170       0.330531201494548     
 -0.237281338607429      -9.913806456113457E-002  0.445593892474332     
 -0.554126069586838       0.550670439979757       0.107391837144197     
 -0.127113932806814       0.618906187638451      -0.362800463461468     
 -0.502157383522351      -0.203787850825793      -0.415864190701984     
  0.569724222550858       8.875312792848282E-002  0.121141675054986     
  0.257313855337499      -0.326998748055656       0.158312934463225     
  0.410120970481771       1.319219547039901E-002  0.137852621722668     
 -1.078837424260410E-002  0.213274793548485      -0.175927363318637     
  5.459959653703047E-002 -0.409086938252676       0.290328152978989     
  0.135688338233871       0.101064375319589       0.213168844601571     
 -4.911234296352335E-002 -0.347842133698420      -2.969598038048592E-002
 -0.401383621871501       5.458898369290593E-002 -0.218463764570235     
  0.407196198399075      -0.413440016300697      -0.578238320003375     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.64003085842509        9.82109702878376        1.42199666094635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.99850930016372      -0.141836108503021       -7.83187991350046     
**************************************************
     Configuration num.     97
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962952854178759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02565957467810      -1.298645989312841E-002  0.130336127420893     
  5.161222794333912E-002   7.99684262204540       3.944680418043356E-002
 -3.675588175650119E-002 -4.201895070101374E-002   7.81975898637283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192609435112742       0.107345397449828        7.68067045437278     
   4.25218632770864       5.743160239091150E-002   7.69653005188241     
  0.190736083874466        4.08213850788148        7.58576653154189     
   8.02996613204393        7.72906754092931        4.03749745398631     
   4.20978121350614        4.15155492291459        7.76609462252020     
   3.95363811632707        7.85099308097682        3.73007461048230     
   7.95241398352019        3.83663539436502        3.82834996908322     
   4.04065830997272        3.72341871844074        3.82905704068688     
   2.02691269118597        2.00927960073195        1.84724628600750     
   6.10690335784744        1.97294250969475        1.90462710704814     
   2.09135853427981        5.93470175489637        1.81166950699977     
   6.08314849871531        5.97915319363505        1.88980421098862     
   2.12204840898803        1.91675218190336        5.76388738139182     
   6.15473198692029        1.90956447589924        5.79199344335229     
   2.09493971410080        5.92558726113995        5.77140548789024     
   6.07255944913530        5.91585426568564        5.81404476551504     
   2.23606243539340        1.46018285918948        7.71484798341136     
   1.76499590259459       7.053975078534665E-002   2.15964515078797     
   7.97904350093792        2.34271957429082        1.61513389682471     
   5.63863465243620        2.18507318816103        7.72011299929381     
   6.31401180528105        7.85164436787238        1.56455670410441     
   4.20631486333121        1.78673177652210        2.24905766466436     
   1.59052875783185        6.09671130658379        7.67693087709195     
   2.36702117194539        3.90197382678552        1.51454346290050     
  0.185239371850453        5.75068908016630        2.14303730412651     
   6.31618938755183        5.49312841765536        7.75363245146153     
   5.87520101191738        4.11338612612589        2.22063766196135     
   4.02754388133496        6.25458348607433        1.45646107386580     
   1.94566434714606        2.26913184287569        3.75998825322154     
   1.76134613303751      -2.156051621288782E-002   5.48318550125057     
  5.810010293734641E-002   2.21892143762477        6.09536021811278     
   6.47177741527141        1.71312532359670        3.85414884690722     
   6.39706386028177        7.83537092864174        6.18405037430003     
   4.15581878963899        1.60964454869308        5.41383313733321     
   2.60802828177275        5.71105337190934        3.84029340679487     
   2.41845575425419        3.84892289778230        6.03105644100467     
  0.200689139974695        5.60963603217043        5.29048342938268     
   5.88064019265872        6.43966454243458        3.86011694423969     
   5.93143047097980        4.02562617965201        5.44488720831540     
   3.93335254455142        6.26088463080503        6.28323723211806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.607840530123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.249971239676716      -1.051137199823283E-002  0.240167899848941     
 -0.102595091778957       0.415406391576401      -7.183728439861438E-002
  7.663984060685038E-002 -0.398126210444056       0.379160066302679     
  0.160041706374527       0.169983214215103      -0.741997987181053     
 -0.395509492942078      -0.362566739682243      -0.161048649465674     
 -0.227698907762452       0.235735800178559       0.513327729120909     
  0.253891368855397      -0.142284786867477      -0.101384347122774     
 -0.317173809790182       6.072361383521990E-002  0.204677933433399     
  0.470412111382034      -0.630861015083276      -0.428744822392774     
 -0.163886365083347       9.639053720056327E-002 -0.348500451667663     
  0.149728747417730       0.426394552279275       0.498621194216554     
  0.533917037752771       0.228625565678893       0.259353682948220     
 -0.134977059965602       4.242965680078466E-002 -0.204710714289935     
 -0.864147213180358       0.189138346666929       0.304472513469902     
  0.285387804346898      -8.237683459446637E-002 -0.382154714330967     
  0.160628253067183       0.517235224401561      -0.169236281261148     
  0.199191033465068       0.301135985884662       0.423751372735089     
 -3.470474287770982E-002 -4.923944497128869E-002 -3.780178083829085E-002
  0.133259028923443      -0.292198696654518      -0.155195386252704     
  0.195539872565941      -2.349717102377713E-003  0.174797097083225     
  0.289750094681380       0.430432648735360      -0.155261796652671     
  4.345289901357879E-002 -0.230293928792641      -0.367751390470510     
 -0.194078391598411       8.856852867491508E-002 -9.300909387734919E-002
 -1.080220231879513E-002 -0.199968728385949      -4.489866677800271E-002
  9.864271726793521E-002 -0.139918603273616       0.202859102535225     
 -7.186017901033982E-002  6.319172760535434E-002 -3.301740616364745E-002
 -0.278763582398911      -0.326426193131394       0.215459750578848     
 -0.492173299069120      -0.206796498899549       0.397602661921233     
 -0.543575788437495       0.564249383606201       0.321399008967466     
 -0.197109902198522       0.415937472720641      -0.281306245653213     
 -0.534188331921608      -0.279235199664958      -0.496614180705910     
  0.557164905491276       2.096814353840842E-002  0.101755236136634     
  0.368316380976122      -0.298421134981029       5.506483094925973E-002
  0.542296856653335       0.101843638676505       9.533252425549094E-002
 -3.266959444206857E-002  0.175601462779253      -0.170774821682909     
  0.102499375254375      -0.315379779186700       0.292564275797529     
  0.197983251276408       0.285509283546175       0.358060624924278     
 -1.585615844266554E-002 -0.299669596551333       0.160444216068379     
 -0.453321038919007       2.046190967188151E-002 -9.387590746604695E-002
  0.488919211068179      -0.584425199358326      -0.662269908426293     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.99378905252641        11.1877362498109        2.76001650945393     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.47857169720329       0.628133982151326       -7.88907516854196     
**************************************************
     Configuration num.     98
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962952854178759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02462103268500      -8.271077540840879E-003  0.131362872242013     
  5.158644710286949E-002   7.99860372838647       4.741744762390581E-002
 -3.673856868060538E-002 -4.199915856849169E-002   7.81607565531538     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.190188774219066       0.108954192791121        7.67841592381601     
   4.25509258705839       6.450710050588584E-002   7.68771100455922     
  0.183983540286152        4.08906222503669        7.58757764413828     
   8.02782401494820        7.73381732106997        4.03962460653007     
   4.20953647313994        4.15204460034457        7.76894235552219     
   3.95915273977537        7.85580966313024        3.73549169858287     
   7.95077698729729        3.84413203574567        3.83018247468373     
   4.04396870570358        3.72361730725775        3.83357955042269     
   2.01943104399462        2.00538292364757        1.85025014678840     
   6.10670252804643        1.97870046241812        1.90301152729348     
   2.07592710081305        5.93931088028327        1.82912071908573     
   6.08622354755490        5.98437188782660        1.88943804840124     
   2.13037847789114        1.91663616729262        5.77146647407986     
   6.16606652162123        1.90409281760951        5.78208287279304     
   2.08743463701295        5.92068188880947        5.77350329812108     
   6.07004126020823        5.92224592610536        5.81826523407249     
   2.23190763230892        1.47167630202981        7.70229738627374     
   1.77440921308198       6.376604813456793E-002   2.16753956008636     
   7.99202980067989        2.32778035703892        1.63377241591274     
   5.63546490550354        2.16662903733736        7.74086318116645     
   6.30038478212237        7.85200650222585        1.56908141016521     
   4.21226458367530        1.80310647123469        2.23827491144653     
   1.59399711111036        6.10093339106073        7.70027136700772     
   2.34294186276700        3.91026836797843        1.49398106306695     
  0.184548371588585        5.74587178775568        2.14506554893825     
   6.33025540513789        5.49669399259852        7.75361940878655     
   5.86297821604340        4.10805378142979        2.23527564494560     
   4.03627360518971        6.26158409881478        1.48182655474758     
   1.94678306113842        2.28228374502853        3.76282618331653     
   1.75050281311208       4.466519876377908E-003   5.46234257340889     
  5.985182834230000E-002   2.22331439840062        6.09856489936601     
   6.48116373414700        1.71425167443274        3.85525246557621     
   6.39281106316095        7.82814804679871        6.20308833579293     
   4.15344622209979        1.59193657949751        5.42629221930518     
   2.60462486926423        5.71694501461016        3.84403818514011     
   2.42755903239959        3.83264379031791        6.04139164495384     
  0.202915289408304        5.59162296285584        5.28858627375177     
   5.87859578937082        6.43274824624084        3.86096395123131     
   5.92734880409644        4.02965172328951        5.43344975906572     
   3.92468775333137        6.27455487216265        6.28341342764822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.589170078754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.216147279694726       1.338819303491392E-002  0.242316723597598     
 -0.187283028250843       0.352943572383819       5.599343472934669E-002
  0.275996296314068      -0.540652595948419       0.435609179187737     
  0.190897244670169       0.176586772211440      -0.742641408828961     
 -0.465724208795193      -0.350404920464352      -6.011160521816272E-002
 -0.272884452244529       0.177589362011778       0.434792608523831     
  0.252278384555468      -0.243236882999916      -0.131943038786807     
 -0.369015558252014       0.111617269773995       0.164923631641447     
  0.579081938289868      -0.445365570992813      -0.467421910643685     
 -6.741114748470167E-002  5.501023012128341E-002 -0.266705452244315     
  0.539663550647711       0.377288968984889       0.404225641496954     
  0.388965676488029       7.762204154854369E-002  0.371351168391437     
 -0.266642571210235       8.611990779718572E-002 -0.368404278584511     
 -0.985756189777754       0.247886366885621       0.564698255360224     
  0.381955652955863       3.834175495975727E-002 -0.296966784285523     
  0.126527408597393       0.380716133573224      -0.235198162878278     
  0.212825751916476       0.163463710281220       0.508621496357729     
 -7.422705684794334E-002  2.844972054321991E-002 -6.580128508506662E-002
 -6.019819274819983E-002 -0.233617769410339      -0.273635312904343     
  0.274174351350681       0.152137797042259      -0.104910161837375     
  0.398527281353093       0.459550833631097      -0.119770661148771     
 -0.108543933415390      -0.292133361476155      -0.235064485574880     
 -0.241348630459071       0.136736800184980      -0.368646906772850     
  4.011354067226375E-002 -0.316352082762423       5.007514284945854E-002
 -6.508941856514901E-002 -8.406615737808924E-002  0.253801830337315     
 -0.209221010358536       6.017815920827373E-002 -7.112404536176936E-002
 -0.131303260782936      -0.166264460367067       6.849623194604455E-002
 -0.615790619842810      -0.260740404722465       0.283163785665978     
 -0.479055066641687       0.541215709646668       0.398295252284806     
 -0.206838141456063       0.156551496104401      -0.178079193375186     
 -0.552343444998078      -0.288576184339619      -0.509011270304080     
  0.481716596734124      -3.545072750324584E-002  2.420425314932281E-002
  0.434341694553894      -0.210685697024664      -4.673694532729115E-002
  0.637176051261750       0.167370703513735       3.300990227216138E-002
 -6.086729899785764E-002  0.128937279985470      -0.148037398976983     
  0.138938011594138      -0.175229119329744       0.277739620486277     
  0.200507754522554       0.410481346076360       0.455097048269619     
  3.381780080858096E-002 -0.210299862611146       0.286200770611857     
 -0.458365517262292       1.340950420579706E-002  4.350211808539019E-002
  0.502145031831438      -0.665391632915655      -0.670910911913145     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.88771662665024        11.3107366783146        3.85247820916356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.11963341128706       0.856500653350678       -8.15762569614957     
**************************************************
     Configuration num.     99
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962952854178759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02772468941137       7.171007489625646E-003  0.131468070742348     
  5.143783722770848E-002   8.01616712548625       0.103652579828998     
 -3.666953457202599E-002 -4.192023947673118E-002   7.80138875174710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.176371296612761       0.117302424310810        7.67484889586775     
   4.27014626002302       0.106815571818072        7.64279663372182     
  0.164457458948121        4.10753686644812        7.62226140378788     
   8.03243180445958        7.75719496792690        4.03923132508855     
   4.19830995642683        4.14326228530637        7.79477754117385     
   3.98781287478790        7.88651292726508        3.78857691818962     
   7.95425546950828        3.87121158448204        3.84284313722641     
   4.05048557428554        3.73889364684921        3.87400491683015     
   2.03385398014586        1.97380534081046        1.84106437887841     
   6.12228497673468        1.99895743863961        1.88364401286900     
   2.05636068584727        5.98393990212337        1.94657610409139     
   6.11882619258878        6.00725075808101        1.92749675055949     
   2.14816449441335        1.91944809790185        5.77817724259665     
   6.16071127795161        1.88998956423759        5.77956680463398     
   2.08566622693445        5.90399063458091        5.78928476817098     
   6.05628364119445        5.96177881352433        5.83485948808447     
   2.25900489516287        1.50775721210002        7.73590528551975     
   1.80268608336344       5.342380198628793E-002   2.19055448464263     
   8.00710708385511        2.19740811528460        1.63007520855762     
   5.67959213559445        2.13295766137074        7.72948183713848     
   6.34208526262980        7.91902408897070        1.59016187795465     
   4.20086967349082        1.79628135446991        2.19277258962267     
   1.57448045913424        6.17471290242213        7.74706416009325     
   2.22210364580536        3.89469051954700        1.41081830742786     
  0.136318930754475        5.73706500574653        2.23506385476378     
   6.31426598079049        5.52135769691063        7.73911326729466     
   5.80635432470751        4.10686693777319        2.27527070059005     
   3.94749544982592        6.27433198055268        1.63392182882881     
   1.88677558310711        2.44751960590769        3.83695523141328     
   1.68598960963538       0.101430983475292        5.36006611852430     
 -5.696591531021332E-003   2.18204150281721        6.06549501277903     
   6.59825258648373        1.70034145636679        3.84556758588907     
   6.48854921925683        7.79179625593707        6.26233638074300     
   4.27659293821457        1.52255353014214        5.47102536039519     
   2.55770129359239        5.74078708099174        3.85060735732871     
   2.51082379870726        3.75796694578822        6.17016176993495     
  0.252041452465593        5.58257857601629        5.41958723988530     
   5.87990324261965        6.39565669402867        3.93994938971009     
   5.82189132942115        4.04349231633339        5.43085120684057     
   3.97769713136999        6.21035887331332        6.15860176844092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.638166991390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.041119736078836E-002  9.883038454392751E-002 -0.199410677283589     
 -0.240105006192235      -0.502120519977394       0.209580927744755     
  0.707944954772630      -0.768908606858801       9.035438031791139E-002
  0.148408277617121       0.267952506938312      -0.206885916283210     
 -0.428886049816943      -0.199704545013770       2.946771942812300E-002
 -0.397928567043446      -0.372093407681596       0.284370219594802     
  5.754949533641178E-002 -0.386451142240648       0.395400236278183     
 -0.512775196357744       0.478894450105980       0.126178770994514     
  0.272710257342325       0.451159148975248       0.210121639687922     
 -8.188622174574677E-002 -0.305293354149329       0.163917073786268     
  0.307928830541582      -0.149191395833846      -0.692726551524328     
 -0.307982887130836       0.141196828054962       0.240803969054026     
 -0.736321749470238       0.235311499905162      -0.208045668110689     
  1.716359394042893E-002  0.317060569670038       0.327660997124848     
  0.726739842270798       0.387299054299862       0.135687141970088     
  0.248478124509359      -0.423435336376504      -2.371850161127157E-002
  0.343307893784777      -0.468768486506001      -0.387256836102577     
 -5.061873923569897E-002  0.283482203960872       8.803897733657812E-002
 -0.100085142528739       0.421087692213088      -0.313490340640285     
 -2.914659709879138E-002  0.380993264780184      -4.839307845388163E-003
 -0.152620367223181      -0.431842369699064       0.257231596794076     
 -3.777656860764479E-002 -0.153672700607797       0.138045835403261     
  0.190255629559374      -0.200767513677846      -7.753776235173200E-002
  0.176100166770358      -0.145530813088248       0.483162635647972     
  0.242067731443222       0.100195007876073      -4.651790537138197E-002
 -0.360891895285940      -2.030670862601670E-002  0.506395419857798     
  0.389022900206779      -5.441699509106340E-002 -0.342532343192381     
  0.489730422095026       1.872470324316823E-002 -0.416464042980584     
  0.246107358776414      -7.124041032071884E-002 -0.344806979454899     
  0.555843717242751      -0.549685975227719       0.209834662588001     
 -0.141713393567074       0.427414350402022       3.438312308442053E-002
 -0.373477688233170       0.203661556560087      -3.721177004343589E-002
 -9.603710375167150E-002  0.278427650255111      -0.213927778573288     
 -0.384686883890746       7.053118550130687E-002 -0.338398196587878     
 -0.112201406429036      -0.146040139273083       0.148308215866422     
 -0.119117384193544       0.456168544551659      -0.255533528197458     
 -0.501145307935834      -0.178747168268822      -0.164163897697741     
  5.446805421663584E-002  0.266789744426324      -0.342416324010731     
  0.126043731099097      -1.169506877496768E-002  0.228362708922984     
 -7.588039844440136E-002  0.264777216556337       0.301760074416679     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1592516351529        3.64827862361770        3.86660349414720     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.11048477921486       -5.31794759517918       -7.46079978767445     
**************************************************
     Configuration num.    100
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962952854178759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02977723945465       8.448915071398978E-003  0.130968439137868     
  5.141021941747525E-002   8.01859763336972       0.112946261813405     
 -3.666000432186162E-002 -4.190934459154042E-002   7.79936120524813     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173952664087587       0.118933501272327        7.67450959657070     
   4.27233838234584       0.111400005937698        7.63722863553192     
  0.165264955802389        4.10559999753367        7.62983706500288     
   8.03518845727888        7.76061734930936        4.03572876359547     
   4.19510655480968        4.13940731398380        7.79969127427358     
   3.99178433519683        7.89022139105031        3.79886416817333     
   7.95597312822504        3.87273095175085        3.84590743100636     
   4.04911117911079        3.74382787868999        3.88208632991670     
   2.04386619174788        1.97279207775209        1.83946612174131     
   6.12766644422711        1.99799677753083        1.88076850359950     
   2.06330449694981        5.99079325420224        1.96146646344783     
   6.12226588360971        6.01007538289005        1.93772930207980     
   2.14230941996303        1.92250391674323        5.77482743649976     
   6.15379756008194        1.89106733444340        5.78692234881279     
   2.09808308667813        5.90474041234049        5.79410586099436     
   6.05573513500343        5.96249238556587        5.83506962866786     
   2.27629161488104        1.49822166206236        7.73983227840295     
   1.80424394962960       6.329492596465970E-002   2.19804589174214     
   7.99946912905022        2.18383440505829        1.60786602575460     
   5.68770163031862        2.14708128862991        7.70479222107775     
   6.35137238211418        7.92200156265628        1.59501619271481     
   4.19445476486388        1.78352681473492        2.19558487931520     
   1.57236181905094        6.18716386115098        7.74182985551477     
   2.20889148886841        3.88259155044923        1.41202623190737     
  0.128358478248765        5.73925029536320        2.25995879947967     
   6.29674008011951        5.52097178695737        7.74319499067585     
   5.81171285581960        4.11512285360299        2.26770021079732     
   3.93550657126063        6.27734285422334        1.64141833749380     
   1.87670828007788        2.47718519644306        3.84048894365985     
   1.69373093950017       9.384605209777408E-002   5.35785495433600     
   8.00278476110471        2.19168361127972        6.19092383016107     
   6.61195039099807        1.69884916174180        3.84354075256765     
   6.51462891512416        7.79927683358329        6.25443142416032     
   4.30155519877837        1.51470413689931        5.46872318667140     
   2.54175230302303        5.73814367766086        3.85793733736988     
   2.52192962712351        3.76042781828116        6.18671742152873     
  0.243672757901841        5.58162857700492        5.45040641544034     
   5.88653288477228        6.39824463148237        3.95330269375976     
   5.80819350606333        4.04854351543849        5.44345779437394     
   3.99201667484543        6.19229941130329        6.13559141930491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.599275545464     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.734471226813096E-002  5.524096159770475E-002 -0.336726928997067     
 -0.174141740931645      -0.591908602462272       0.159164031834345     
  0.586557528682267      -0.642784065851900      -2.326905079353327E-002
  0.122636708343493       0.228804877901157      -1.196589716452903E-002
 -0.301446853196607      -0.141455663359542       1.832651708335297E-002
 -0.385156890663217      -0.430641247819696       0.317929822852175     
 -4.227303821921826E-003 -0.308459131744764       0.521683463539001     
 -0.433262434635691       0.506583918882591       0.127383011772466     
  0.116469359461708       0.464145141309643       0.261521504287812     
 -0.217652379200168      -0.298821670887168       0.142512650555900     
 -4.453637111885317E-003 -0.192161121254917      -0.815489907743181     
 -0.326485062760645       0.144797020270925       0.130682771342304     
 -0.707968558140061       0.179574445315663      -0.138004921669930     
  0.318938582104765       0.326664306714660       5.377637017232526E-002
  0.359791387527747       0.365534451079258       0.164015303388540     
  0.398430630569747      -0.356658759472801       0.146927170825565     
  0.282627298029305      -0.415990729260327      -0.499742183993367     
 -1.953440249087987E-002  0.223387352828892       8.379643642236406E-002
  8.469453677182354E-002  0.471952816905673      -0.215487333127050     
 -0.160522052412722       0.266246230258974       0.387892155765629     
 -0.249157499357996      -0.448985823442763       0.269848298208628     
  0.112286428380532      -4.218052109098310E-002  9.357711387525360E-002
  0.292548991358898      -0.289062079558310       0.160948309379044     
  0.208521639527083      -2.337996591467413E-002  0.476114311861030     
  0.406034974657728       0.150910494573534      -0.195478966664244     
 -0.271354367982236       1.472205162717697E-002  0.572507661475081     
  0.305653198110227      -0.173637869816574      -0.230798952930447     
  0.648593766355343       4.677758017649902E-002 -0.397039117341599     
  0.361187645311411      -0.232484542015817      -0.329802625402717     
  0.600858108456843      -0.361230446383895       0.174933766416104     
  0.166842816495066       0.490189010911804       0.123455674121143     
 -0.458345687843292       0.281219077702676      -6.894070042649969E-002
 -0.243645146290598       0.168333327958029      -0.141546854009667     
 -0.766015451041670       4.296136959766982E-002 -0.390026414718287     
 -1.939553882450366E-002 -0.166454767679304       8.807646522497550E-002
 -0.225614930118034       0.333614272501591      -0.377804357264928     
 -0.344998606045881      -0.250090746352077      -0.285779980234492     
 -8.613048423215554E-003  0.270467572302838      -0.559764386157596     
  0.134848966093171      -8.440441642585299E-002  0.111125408204698     
 -0.156861055314798       0.434652253930471       0.434426585122866     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.0392026341539        3.07353075686620        4.06235777537900     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.27335371894368       -6.11939934784323       -6.89600611902592     
**************************************************
     Configuration num.    101
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949091883847394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03211557513825       8.632356918239433E-003  0.130329516700981     
  5.138530754721736E-002   8.02110093259403       0.121761018717799     
 -3.664802984273020E-002 -4.189565548862382E-002   7.79681365268395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.170918042727588       0.120356972406361        7.67309370445800     
   4.27435701782470       0.114551503828861        7.63098628602072     
  0.167781080244888        4.10204744790850        7.63650954244074     
   8.03853959585256        7.76360520105496        4.02972479114520     
   4.19060111052399        4.13468193997009        7.80416710493345     
   3.99503467508381        7.89275600376012        3.80839437611731     
   7.95791565602752        3.87302426267622        3.84975030082397     
   4.04640274273807        3.74937813136048        3.89019483297313     
   2.05521613666301        1.97365040847425        1.83755591790603     
   6.13229907205708        1.99455431692120        1.87758693660293     
   2.07078362910718        5.99692278984450        1.97139336364822     
   6.12434522108287        6.01265066337580        1.94801900914636     
   2.13314258664227        1.92625218175059        5.76979264465188     
   6.14688999871639        1.89320678451085        5.79415996626231     
   2.11325332373321        5.90681661731354        5.79911711319351     
   6.05766066888236        5.95984137756824        5.83413650169849     
   2.29987084862909        1.47950166934587        7.73301915297171     
   1.80689811451309       7.660080677668148E-002   2.20685032548201     
   7.99172520033894        2.17562501732746        1.57965654540405     
   5.69454515102076        2.16291453020543        7.68275629599249     
   6.35545521223965        7.91664723618598        1.60272962368616     
   4.19096210714842        1.76821825241776        2.20058110195214     
   1.57494583141334        6.19750614542147        7.73787744486198     
   2.19824656010164        3.86887859903470        1.42250666001377     
  0.128301153118710        5.74484256482690        2.28418535544926     
   6.27592081798722        5.51889283396084        7.75105958372841     
   5.82330626651533        4.11981794956984        2.25649387123094     
   3.93612210096587        6.28275150326247        1.63969316525866     
   1.87000367113911        2.50392344284567        3.83836472309487     
   1.71281970523121       8.061451534180858E-002   5.35767636935935     
   7.98549904371375        2.20284211489331        6.18629573160622     
   6.62043146153582        1.69952427872395        3.84390357457517     
   6.53930933400116        7.81107474791126        6.23851706620941     
   4.31522853388076        1.50654717458947        5.46057744251954     
   2.52504487234333        5.73361997815767        3.86869183442828     
   2.53017960192482        3.76580343332695        6.19675465861684     
  0.227325186758162        5.57707906413343        5.47776895790394     
   5.89513192451138        6.40491672898184        3.96173554345177     
   5.80008046918367        4.05344999654490        5.45716721946320     
   4.00518123256760        6.17736994587732        6.11586590455346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.575762013359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.525305055222986E-005 -6.693908290574248E-003 -0.475977770701504     
 -0.114267747278184      -0.700758818717879       0.101644299966089     
  0.411948673604369      -0.474955400984369      -0.128207864230619     
  0.109377840886238       0.191721484606215       0.215057139725909     
 -0.149273729866564      -6.080977223181433E-002  1.172499724024819E-002
 -0.371769214466330      -0.467711708722315       0.362151356351948     
 -6.182413607175934E-002 -0.222096141659185       0.617550454532526     
 -0.330887874930066       0.506066304904635       0.115575531537997     
 -1.941193871132486E-002  0.398821252783394       0.264791898288705     
 -0.337859901871550      -0.269624385613944       0.145040883727262     
 -0.171594522807854      -0.195967671849284      -0.860192212402915     
 -0.324801696171140       7.190000869286703E-002  2.192862787687635E-002
 -0.624151658797289       8.473312319473238E-002 -0.111249823899631     
  0.518836527994983       0.323705655990531      -0.245604966761232     
 -9.325743195257712E-002  0.333753339543211       0.184549493076244     
  0.545288787760477      -0.223070664916060       0.318019930192431     
  0.144107377220902      -0.268107494843722      -0.456638188051788     
  1.175827268169702E-003  0.131207586452923       5.154582249074641E-002
  0.260563889229082       0.453579305157811      -0.100490681235942     
 -0.290211497935821       0.141772503124788       0.744829548617447     
 -0.250404877027105      -0.336217503427425       0.241474891311844     
  0.236576665053352       8.941780688827358E-002  2.457452016124374E-002
  0.354828129092774      -0.347847376173937       0.366077335025951     
  0.261734607885289       0.122822928678833       0.390792855000018     
  0.479973610217897       0.194637950391282      -0.337498315617819     
 -0.145851206954419       6.151369836874757E-002  0.567513102563016     
  0.190984348420734      -0.259935343442422      -7.646553950183502E-002
  0.618179124036557       2.097472392391304E-002 -0.306326743128736     
  0.436755809574311      -0.385214514919034      -0.256485060205461     
  0.530224372479931      -0.145766902814058       0.106063870208191     
  0.480514819688191       0.478204576271665       0.181877521026374     
 -0.480662545983945       0.330427148262248      -0.151753196797453     
 -0.345260190800396       1.978183336447677E-002 -2.558291549000805E-002
 -0.983842668360274       6.311398321038451E-002 -0.395084702484983     
  8.858765017477795E-002 -0.174011759690019      -6.953652529361160E-002
 -0.321261945317597       0.201365657198236      -0.451724446678903     
 -9.034253571930695E-002 -0.261521212511258      -0.358274328611004     
 -6.340647352045473E-002  0.218334994615889      -0.719063752740939     
  8.781521264892454E-002 -0.164426697959388      -1.862000991134155E-002
 -0.184404783376299       0.544302018187763       0.518459358631078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6355990492819        3.23170906391762        4.50557888145048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44585555336572       -7.06899842274122       -6.30766961084925     
**************************************************
     Configuration num.    102
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949091883847394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01335765456463      -0.178211716816704      -1.558240806861226E-003
  5.221516545181909E-002   8.08073752686652       2.668469653577645E-002
 -3.658963725290520E-002 -4.182890167370890E-002   7.78439071634712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138177131891470       6.435997087037527E-002   7.54550894728251     
   4.21452250189002      -8.620041565365773E-002   7.69461271033497     
  0.251255532595063        4.04164043945607        7.64454403320461     
   8.02990498457404        7.78249131433179        3.72475996826320     
   4.26263557769233        4.06435438875479        7.51430478410975     
   3.99687275464569        7.90946052879705        3.83529553684818     
   7.90788872264054        3.73092004184484        3.74768834289418     
   4.03005530560569        3.74201656204688        3.62344194082804     
   2.13842282883063        1.94506133520625        1.78234891230187     
   6.15642479391217        1.82858366662612        1.75747093567707     
   2.17507093192616        5.97103077809391        1.83625451030733     
   6.10377672950708        5.86746457388457        1.78183493101694     
   2.06959793713430        1.90551236846040        5.69153621028326     
   6.06217715867234        1.80915124820707        5.63330023797306     
   2.10877163679104        5.91856668268125        5.71203059756105     
   6.11269215105509        5.85261832304510        5.67544885266239     
   2.21702725821966        1.37601108873425        7.60410474599830     
   1.89706834961113       1.637373123854034E-002   2.18755541150093     
  7.902443309006042E-002   2.25927930054566        1.48605124463044     
   5.64408311072351        2.00186457704934        7.61473171930069     
   6.35695557646129        7.73708883849902        1.41117611448469     
   4.22757433959247        1.59692519281945        2.15326606385764     
   1.69089188682196        6.27284641123584        7.65121188944724     
   2.51590306894101        3.80481603725439        1.51711295219971     
  0.258877027604895        5.66744800995065        2.11784621652869     
   6.34690734703809        5.36135672097182        7.63203137744773     
   5.79423126271530        3.95137494057828        2.08958601908917     
   4.07745886442386        6.14233356723619        1.43199842374855     
   1.88337273137595        2.44565924994229        3.77709240494303     
   1.79001824330113       1.559775891852803E-002   5.24805579131038     
   7.95570105855448        1.96266034310811        6.03086239803273     
   6.51337373255553        1.54211682495304        3.70288736330349     
   6.31027787689589        7.82707266685249        5.94004178820986     
   4.17143782370243        1.68797970616114        5.27249084791271     
   2.52606941817059        5.70789872710924        3.80553595268170     
   2.32599915811977        3.83864659589670        6.17936954573414     
  0.159443722472502        5.74344818293506        5.31716085373214     
   5.93426793306589        6.31662818650523        3.72296147091028     
   5.81482162889262        3.91567746980121        5.34680090346121     
   4.00236787902277        6.15541955219449        6.10399414381078     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.665363012224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.671357923729977E-002 -0.115915976674077       0.181283298499133     
 -0.325864121551079      -4.226727024146737E-002 -0.193130955026921     
  0.232583574317268       0.141549798787724       0.131184242990006     
  0.322141194771601      -0.785331619597233      -7.077264499727320E-002
 -0.338660409299118      -0.444504711058911       0.780678685360078     
 -6.328298624367484E-002 -0.491578489163419      -0.319898997727319     
  0.532413215943356       0.237608528039655      -0.133436869761287     
 -0.519571877117590       0.165383800932336       0.412727048497457     
  4.162623631156148E-002 -0.477278393371551       0.362339583243910     
 -0.555851654007429       3.695161887263590E-002  3.142852441190534E-002
 -0.440059802877561      -0.103891155285706      -0.192523537901110     
  0.409145288440483      -0.221019829116477       0.148711469047633     
  6.410898134955312E-002  0.422098583992671      -0.114050538308810     
  7.673916696320683E-002  7.679187302053589E-002  0.569428771766704     
 -0.333735299747910       0.338309083204026      -7.191139641611262E-002
 -2.383244945262053E-003  0.356434462226720      -0.302035525146683     
  0.332874692719529       8.302940147521741E-002 -6.453428653087291E-003
 -0.121398734915794       0.275265647681542      -0.123202924882322     
 -0.613864307179887      -5.282149942751496E-002 -0.157618239282985     
  8.557943713108811E-002  5.805362927920015E-002  2.225026331502408E-002
  0.495070491348373       0.411784456565845      -6.997865821844935E-002
  5.431864591496283E-002 -0.195167203047074      -0.195767499433342     
 -0.149661834219363      -0.351782185019389      -5.622933536059101E-002
 -0.207837011034973       0.239254939934170      -0.532827788996280     
 -9.059077460863929E-002  5.713031502972713E-003 -3.436799027836936E-002
  0.235339616744208       0.280511397636882      -0.176533686704190     
  0.625602838202676       0.107218376210317       2.828471733984219E-002
 -0.386636742665623       0.192532420153553       0.173726278250624     
 -0.244259120959934      -0.134807828138826      -2.599796241137969E-002
  0.149730925710400       0.157851598670788       0.309692154827965     
  5.977827110448336E-002  0.352814839321802      -5.628764542553029E-002
  6.343471616037741E-003  0.444080027132702      -0.204980687256017     
  8.025457607813841E-002 -0.704788382888487       0.362038885591565     
 -7.695691884208879E-002 -0.119559083436783       0.225165182926791     
  0.454315958681546      -6.502059796317838E-002 -0.365865452753190     
 -0.471430031424338      -0.446227934126657      -0.331745069053627     
  0.489754304494401      -5.520842426000631E-002  0.346919127524523     
 -0.230980898674648      -7.892863232039660E-002 -3.176545957607649E-002
  0.249973704353729       0.320181317408853      -0.117616842153726     
  0.176449516562107       0.180483724697819      -0.200781953204219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.20324733995709       -16.7882447914243       0.568393386220796     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.05024405706080       0.133056413295015        2.79398170163649     
**************************************************
     Configuration num.    103
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949091883847394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01097053652356      -0.178133533488984       4.500428091622467E-003
  5.226451168639527E-002   8.08062685662643       1.595440323135264E-002
 -3.660557170056067E-002 -4.184711777242568E-002   7.78778074630420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139229418165890       6.031300793697947E-002   7.54812103252141     
   4.20784782993574      -8.251866331090797E-002   7.70701584817832     
  0.247477179065126        4.04726758569392        7.63699407962400     
   8.03088584540405        7.77849382448253        3.72968957598775     
   4.26083618306576        4.06544954911129        7.51094707557528     
   3.99848696917932        7.90805562901616        3.83072981237438     
   7.90728632918863        3.73771233413135        3.74828931679350     
   4.03612881332477        3.74125680171714        3.62059809955207     
   2.14061434675726        1.94046954131212        1.78229729246998     
   6.14331074338751        1.82937431097684        1.75218119786972     
   2.17086194463311        5.97387764250588        1.83379304859617     
   6.10227603532035        5.85945107185613        1.79284095097133     
   2.05838558571441        1.91035249160928        5.69285344355984     
   6.04679557895280        1.80573392538402        5.62827287836141     
   2.11881290994725        5.91926486003996        5.71763673369786     
   6.10793727992005        5.85529254879309        5.67443461446919     
   2.24047762832453        1.37308448824962        7.59806008580239     
   1.88535359091530       3.657656465488707E-002   2.19310057312680     
  8.613225170729719E-002   2.26962491425335        1.49040973946797     
   5.65375524452683        2.01421737685289        7.60667820125954     
   6.35059495745638        7.73182997470220        1.39485548677091     
   4.22023795808578        1.60070386693054        2.14631463089401     
   1.68139755981813        6.25934612819339        7.64205923043476     
   2.51803854775739        3.80507013989005        1.52061174622573     
  0.270918661174387        5.65795802219008        2.10116800233069     
   6.35226360692196        5.36999608444050        7.63627592867505     
   5.80110353905417        3.93190868285019        2.09117630038276     
   4.08475767848129        6.13387101393413        1.43300896121832     
   1.87119587112196        2.43449960705719        3.77572410360027     
   1.78636449553106       1.451287337899893E-002   5.25620980618492     
   7.93241074978261        1.99687828348484        6.03600354412956     
   6.51842395718752        1.54136892210952        3.71321585749083     
   6.31135009299967        7.82845208693571        5.94148032307257     
   4.17267075782366        1.67285781185518        5.26771228668932     
   2.52336067685860        5.70923083657398        3.81966281825600     
   2.33651365680881        3.84413401923441        6.17847336618737     
  0.183069927962719        5.73512069106791        5.30225632054207     
   5.93854621267977        6.31034603289854        3.72721019171751     
   5.80737455620368        3.91751284882322        5.34127404318257     
   4.01078790238591        6.13203992055714        6.09528575604510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.642079128593     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.733826758267773E-002 -4.504782608197746E-002  0.169792247035158     
 -0.194965308146657      -0.129917003558504      -0.258093189560925     
  0.208464784833597       8.848006394920453E-002  0.178905275466754     
  0.318067012156635      -0.685665323119075      -9.706104115986738E-002
 -0.292011980439621      -0.467763881865819       0.814098305341777     
 -0.106637880726734      -0.519646553127601      -0.318763643922618     
  0.554517231982184       7.273898127278469E-002 -9.803162962232463E-002
 -0.667752053071529       0.195768891690289       0.444033106088334     
 -5.089907016986205E-002 -0.214027953603979       0.341657814936951     
 -0.204494738142432       3.904111451523108E-002  0.114633767554164     
 -0.260272438560726      -0.207830427671048      -0.170511335436381     
  0.451866885081556      -0.172373579832228      -9.337924228350802E-002
  0.119288213413740       0.421378806326544      -0.163759120444766     
  0.330239798962433       0.194754616915348       0.662497976375845     
 -0.423600234519849       0.260790153685552      -0.197625309233422     
  0.114593600435905       0.258628344204564      -0.209374420794162     
  0.172867114450054       9.363619643247535E-002  8.370783441331377E-002
 -5.522259632075992E-002 -4.450081716843714E-003 -0.179149103100014     
 -0.713450723513138      -0.136784803914079      -0.235310782254058     
 -4.234996894459211E-002 -2.851963805280421E-002  8.430695391975748E-002
  0.501389420970208       0.441768728987085       3.520426074185195E-002
  5.986158913687548E-002 -0.280545779728855      -0.168756593083775     
 -7.095293931172453E-002 -0.222558312432292       3.700284809193412E-002
 -0.180759054965207       0.187950716098332      -0.530566596187079     
 -0.236980394622408       0.103622710458960       2.692100642365454E-002
  0.205807202552231       0.235538703417623      -0.155272391463439     
  0.620483257817545       0.285916361780117       3.349480635244140E-002
 -0.547377287766581       0.264496456576910       0.185672885532787     
 -0.157667271257951      -7.592457050686310E-002  1.808351863465897E-002
  0.133842659872091       0.181857740735334       0.338451246105665     
  0.251172813506346       0.177318221770626      -5.398375251920993E-002
 -9.495285718828002E-002  0.385615800163388      -0.328023920336572     
  0.101032101513011      -0.722951514479625       0.339488712465773     
 -0.195766067228392      -8.297804222550433E-002  0.206944430874199     
  0.518290688378971      -2.368449638766885E-002 -0.593999457603662     
 -0.517332433442963      -0.560511852502534      -0.361932299953846     
  0.251041670101572       2.697693307799534E-002  0.427255547995141     
 -0.232211095787092      -5.416421560814536E-002 -0.132724702353579     
  0.245411155776098       0.335332464894452      -0.100604536287965     
  0.152223736868435       0.381949415681549      -9.164717787073066E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.611938292367810       -16.4171963955227       0.804127025168229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.27363614726778        1.25397873638967        2.50841845544869     
**************************************************
     Configuration num.    104
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949091883847394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06733094884497      -0.128572754376986       9.085764119792711E-002
  5.111734897819111E-002   7.94316864957396       7.100295976921113E-002
 -3.681197866131096E-002 -4.208308011332532E-002   7.83169351915883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173437638650912       0.106795013928711        7.71826933673562     
   4.35336069497690       3.275767288968034E-003   7.60492101495237     
  0.259821858166942        3.96743997430175        7.67267536468382     
  3.395901752502520E-002   7.74485538414482        3.80583602972910     
   4.25678503965247        4.01110409839148        7.79375841634527     
   4.05361787282712        7.74312208749542        3.77129407175652     
   8.05047656928206        3.70499299426588        3.86387474862777     
   4.08645704065636        3.71944000402656        3.95935976284192     
   2.18669961447666        1.91920248453226        1.83515096729984     
   6.17011503038795        1.87182896330959        1.85550587717726     
   2.16978109026987        5.91031464943752        1.84182615020438     
   6.19903597087155        5.86419582085176        1.91131172501213     
   2.12711513605098        1.84526669278688        5.76643943975778     
   6.18608329806054        1.75454042894084        5.80739358106398     
   2.17185279886993        5.84739922332909        5.76792795808565     
   6.28466461116171        5.72197684023450        5.83745209759500     
   2.38341026352046        1.45923016962275        7.74781878328558     
   1.80670333118279       4.241048961655399E-002   2.16376266375018     
  2.468907196039308E-002   2.23149569217372        1.42044368225084     
   5.72043039229134        2.01682429711655        7.71240851264647     
   6.48915095128506        7.69912978502202        1.56317977603520     
   4.31473536062604        1.62125386007516        2.14411709346919     
   1.67037158660583        6.04478174525223        7.69520659190564     
   2.43203948966628        3.85647471643920        1.51687403411349     
  0.250548241658395        5.76306625919445        2.23516916025782     
   6.37019107640540        5.26515450306795        7.83230167924987     
   5.88948651365429        3.94812373986800        2.25476115463100     
   4.10646588344604        6.20253652773359        1.49908828455067     
   1.95728843465996        2.31032480773005        3.79965082396618     
   1.89085327206748      -4.398220089746765E-002   5.35584604549222     
  5.197912320473639E-002   2.08193869621219        6.04658524223134     
   6.55616015713837        1.55346117162969        3.89962232850509     
   6.53557845494499        7.60779860816873        6.18643478507810     
   4.24214226397656        1.57492072824825        5.54363982357371     
   2.70502453390362        5.65357224392067        3.86467334630961     
   2.43664249633832        3.76025098803653        6.14074682210588     
  0.305387676552868        5.51344193306893        5.38766878691532     
   5.90213086250638        6.23649266795583        3.85477300334222     
   5.97678440279110        3.85022196323947        5.46497045633143     
   4.07715528270727        5.97326522131812        6.17828376266431     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.709249393687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.616279585323232      -0.261953043601842      -0.220046406339560     
 -0.685422472845268      -0.539614206087210       0.307030148665705     
  0.415627528328305       6.878906235738089E-002 -8.597481643954306E-002
  0.366441216778090       9.053098845611263E-002  0.374427579943568     
 -0.392702525583546      -0.188000545246413      -4.946588446050677E-002
 -0.198637162182211      -4.633287006872881E-002  0.500738841156296     
  7.737642651529263E-002 -0.462419559313525      -0.294455804332556     
  3.201183538928026E-002  8.876485386477749E-002 -0.404699868519490     
 -0.114492162906876       0.373149858529924       8.470156936936475E-002
  0.331103848887365       8.964900287530370E-002  0.241083480164906     
  0.319490051320574       0.104145241606880       0.134116915612121     
 -0.262224626420759       -1.10045688740241       0.188197620176662     
  0.253879810862953       0.246568040951371      -2.279326881426857E-002
 -1.897013526695154E-003  0.473371197478267      -0.117795482760232     
  0.523483291142710      -7.433012653048100E-002  0.350826988473692     
 -0.764920358656064       0.330766786878091      -2.934618943456125E-002
 -0.205498282692214      -0.191738487546936      -6.924920177297045E-002
  0.224502185537045      -3.898868133327126E-002 -1.250058616246695E-002
 -0.215033209348539      -6.273083472776221E-002  0.357963775510808     
  0.428500928953128       0.122454996416525       0.122484573024613     
  7.283021579923567E-002  0.575497395308551      -1.993396969849584E-003
 -0.499714225727048      -4.383172246610763E-002  0.175987739289005     
 -0.223530780972142       0.214916842555251       9.191377310075551E-002
 -0.155681597624948      -0.405857502658012       9.330495419634331E-002
  6.587001597262733E-002 -0.501409852574042      -1.260636955555120E-002
  0.427725089986148       0.332199088182177      -0.279703959409697     
  0.158065423461941       3.606021546862531E-002  0.217772676273208     
 -0.483728358895800      -5.842725782946206E-002  0.141786051414222     
 -9.103847523376443E-002  0.209213101093116      -0.315842512235996     
 -0.123597347682516       0.204897753147684       2.873618053111469E-002
 -0.181986236449010       0.296849692415137       0.237629519772531     
  0.131685738849320       9.076256707358853E-002 -0.708807170752722     
  1.329383275968535E-002 -3.607764910090679E-002  0.165086121151076     
  0.234062715663514      -0.269815436029758      -0.627657827553809     
 -0.326148007732656       2.098412957745386E-003 -0.381406029620495     
 -0.149823155437858      -0.393078489459607      -0.157789039610989     
 -0.571504848004369       0.245009117464213      -0.112688596310703     
  0.458959357069394      -5.654994432089091E-002  5.478575704446285E-002
  0.226493597138675       0.205560007600271      -4.618262978833031E-003
  0.227231128233906       0.336600288950062       3.135829199169057E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.53223600519276        13.2341789374152      -0.604423458994493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.09696565534115       -6.79563053320050       -3.31075919718142     
**************************************************
     Configuration num.    105
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949091883847394E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07037259640341      -0.130121631287215       9.302722678157285E-002
  5.109807449190515E-002   7.94239340833057       7.405792291455676E-002
 -3.680274140913143E-002 -4.207252018046020E-002   7.82972830754444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.180607183832158       0.110753277623196        7.72070635984207     
   4.36429216140932       2.156851955459838E-003   7.59882640778910     
  0.264310462898619        3.96653308692008        7.67485293239843     
   8.10228382397006        7.61495944644128        3.90209148019330     
   4.26346739647087        4.01286940121364        7.79397677346654     
   4.05338374814573        7.74219642455697        3.77376758283614     
   8.05246112003229        3.70313177846602        3.85804641246328     
   4.09328503949073        3.72377763677299        3.96592066912977     
   2.17465338111561        1.91495198122732        1.83140587725966     
   6.17211634460974        1.86864590143863        1.85320970420178     
   2.18095659622871        5.91743248989839        1.85326412629255     
   6.20536758858419        5.85111487784131        1.92252060789990     
   2.12353770378245        1.84162508628713        5.76962886654136     
   6.17596993898267        1.74579441402450        5.81172469337100     
   2.16778800853378        5.84527874614739        5.78162237190226     
   6.29506737653368        5.71381506460234        5.84231121354725     
   2.39972582994701        1.44892444422405        7.74946538684909     
   1.82918303850019       4.282679549919528E-002   2.17280780207865     
  2.921981077739154E-002   2.22992077165707        1.41865521094986     
   5.72727954113852        2.01042372852168        7.71523810357267     
   6.49642309483239        7.70204017641315        1.55344519590686     
   4.31339699191323        1.61605102183042        2.14186727186605     
   1.66463652160112        6.01616401689666        7.70919142131171     
   2.43364424963873        3.84023607901904        1.49855595272327     
  0.243968308712410        5.76423373667909        2.23780742533544     
   6.38188267688514        5.29317510480027        7.84483428968087     
   5.88318665588464        3.95791751818349        2.25488590042592     
   4.09827898143285        6.19127486051104        1.50074880197428     
   1.97150067564239        2.30238591729436        3.78192452970862     
   1.88437719905216      -5.643338491641724E-002   5.34823193180831     
  3.259698696581438E-002   2.09219097888436        6.04022531341524     
   6.55630923131792        1.55363503465401        3.89324434315227     
   6.52474907331878        7.60365533523569        6.18371081256638     
   4.25429131739006        1.58211077793800        5.53510759565431     
   2.71079909813724        5.65940567481824        3.86678794879905     
   2.44837274852281        3.74239988615123        6.16861081088550     
  0.301108208416152        5.50556360867696        5.38147078426960     
   5.90845449473414        6.24440897459552        3.85620433018323     
   5.98030380859376        3.83128989092374        5.45449989116068     
   4.06351475397213        5.96331004981859        6.17222085104431     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.686818332513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.490859941528408      -0.367351553764778      -0.237433885555218     
 -0.682168092142629      -0.623245208072173       0.438799157116367     
  0.400448349207490       0.112478813433816      -7.737099039713023E-002
  0.361739036639289       8.264099124595084E-002  0.323887139918282     
 -0.436727149582036      -0.212113592177536       6.450547479211993E-002
 -0.186883765955565       3.214092548929437E-002  0.450857067864870     
  9.290975908482510E-002 -0.532374302097553      -0.257010517478527     
 -4.654444686431147E-002  1.667006327403317E-002 -0.471750967980830     
  0.160552956747605       0.446235332505498       9.193752157848642E-002
  0.228584084894156       3.183897272936449E-002  0.326909311900796     
  0.114045147308866      -0.103300096619699       7.662952222718021E-002
 -0.251885086755986      -0.640483884696138       6.365385318086858E-002
  0.277982390893889       0.193792231900491      -0.112254453755275     
  0.238105820262323       0.566512280912642      -0.304344129296433     
  0.503757161867448      -0.163602407099812       0.174627029141641     
 -0.813776084104336       0.316775096674799      -7.881301727372386E-002
 -0.333612351611703      -0.253518875796679      -0.181085973713279     
  5.724962599621251E-002 -0.100459141011233      -4.360871304049977E-002
 -0.230988424783086      -8.684924962301975E-002  0.365810332243286     
  0.390015389245876       0.177014212269635       7.316008209000080E-002
  4.211680902206442E-002  0.395018010704388       9.058089971606344E-002
 -0.382112514565143      -1.750637806240457E-002  0.148561704822950     
 -0.220591153285602       0.394474473687718      -1.172602055893195E-002
 -0.203628244700892      -0.285016471435044       0.180518470357385     
  0.214737917300893      -0.485044658590940       3.469388995963611E-002
  0.376996280256305       0.136314726919488      -0.433326542663704     
  0.193628420165562      -0.149064019927117       0.238943693155258     
 -0.333088875584195       1.043687666382052E-002  0.120223942746186     
 -0.181702294578002       0.286354310677097      -2.081129296407208E-002
 -0.124651457727947       0.367818280709916       0.144312324996497     
  1.184310037445230E-002  0.188249433018308       0.260377561279011     
  0.144290361020280       7.434729547554049E-002 -0.639962000748849     
  0.104054104708645       1.706134117044398E-002  0.180773651923901     
  6.011219822975027E-002 -0.359292688245315      -0.560972997758039     
 -0.379163006927059      -8.493549404036238E-002 -0.329561682153061     
 -0.268027996670708      -0.287767555499429      -0.348935095607503     
 -0.483334542772619       0.259520251485348      -3.585441765498943E-002
  0.453331722099118      -0.138167800652539       8.921420611553993E-002
  0.249611505280085       0.429009502355709       0.113134566665561     
  0.365035430502818       0.354036893921909       0.107435285276810     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.99481647700139        13.9734812362213       0.906420494891611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.86097830567192       -6.84361120662464       -3.23461108023154     
**************************************************
     Configuration num.    106
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.936341617206971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07329835166125      -0.131414190712652       9.519573043958518E-002
  5.108432434088341E-002   7.94228028602889       7.684802491197845E-002
 -3.679339377775232E-002 -4.206183406321112E-002   7.82773961291952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188223886558311       0.113860925368991        7.72277085223041     
   4.37460644445067       6.378321478215926E-004   7.59339715219958     
  0.269091254134517        3.96621412082116        7.67672393120550     
   8.10370441413677        7.61410153156672        3.90794836654561     
   4.26956693392165        4.01474779107338        7.79444978279406     
   4.05300522876976        7.74218804391436        3.77703578624289     
   8.05462589336613        3.70121196423210        3.85111674084033     
   4.10003681709440        3.72857792826276        3.97127410228956     
   2.16385649560842        1.91292416395885        1.82850334569709     
   6.17506240065437        1.86608440916002        1.85214866602372     
   2.19193483032336        5.92485492485699        1.86530904632407     
   6.21104201937373        5.83639927567859        1.93355693810360     
   2.12174062652937        1.83934770805748        5.77276923357154     
   6.16704240798258        1.73878255272331        5.81466248987570     
   2.16601918211405        5.84314329686444        5.79582095444666     
   6.30150738374191        5.70778228831872        5.84687004613798     
   2.41114684356003        1.43365325606011        7.74687550092097     
   1.85421334105464       4.254020778975768E-002   2.17933271789125     
  2.937169500425301E-002   2.22894956951148        1.42250752879878     
   5.73855542535923        2.00749005059522        7.71866538068054     
   6.50424419632822        7.71039239108678        1.54544409474786     
   4.30645676080243        1.61082056747962        2.14281812769913     
   1.65633580460491        5.99412275459167        7.72321243136172     
   2.43057315621298        3.82162265217504        1.48318753984202     
  0.239822167791048        5.75932579180208        2.24095272593014     
   6.39992846709262        5.32436014210163        7.85022995462739     
   5.87965149819515        3.96360353481493        2.25823320374051     
   4.08627846040110        6.18194402362761        1.50378098977953     
   1.98281024024611        2.29958713203452        3.76566760617950     
   1.92939655023127        7.87702264405874        5.41864204626497     
  1.389703550547442E-002   2.10499078226403        6.03925183415700     
   6.55738157163173        1.55623250659568        3.87976848220508     
   6.51557691889044        7.60255886983066        6.18271330068016     
   4.26366570158901        1.58416899844030        5.51797526489006     
   2.71053846554638        5.66559391357154        3.86490669480989     
   2.45702239015310        3.71986477732967        6.19042626903480     
  0.295208806247316        5.50051526365850        5.37584096118913     
   5.92017876681544        6.25034359199207        3.85738450767046     
   5.98800374790454        3.81866301079299        5.44683742664504     
   4.05465810172776        5.95984901222102        6.17030123503370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.654625358075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.349254321291699      -0.456266419508504      -0.252020109214150     
 -0.662870953860184      -0.673156163735831       0.581006831771906     
  0.354416542489332       0.130738691247664      -5.980934686212654E-002
  0.361447884571933       7.045978433413096E-002  0.252301162395404     
 -0.452464719856772      -0.230652770878965       0.163922724460718     
 -0.172294274292654       0.103235483954802       0.393313063689784     
  0.112032226491179      -0.575931385691830      -0.201242307397747     
 -0.122072969381897      -5.958152403915417E-002 -0.535751705840034     
  0.399597056495071       0.431326882764600       7.915610190247427E-002
  7.069650469261751E-002 -4.896709164898170E-002  0.405375107270419     
 -0.152565922318921      -0.302372179830774       4.098044256955539E-003
 -0.197370486748279      -0.120987957247997      -9.315431776116227E-002
  0.266393676298951       9.105881042126232E-002 -0.215011284861947     
  0.481831998556695       0.663061467332671      -0.496892750451128     
  0.384583979231148      -0.207517216031659      -1.554118631486873E-002
 -0.795841014593167       0.350986211003202      -0.129897778437339     
 -0.428283477775368      -0.270223838891288      -0.259266080520569     
 -0.131701737967536      -0.138000273948093      -4.844588716264715E-002
 -0.184769260429294      -9.749099577902190E-002  0.337819699820262     
  0.279704465973848       0.236027727766268       1.791384796738003E-002
 -7.934144328138121E-003  0.139986753146659       0.192153072826767     
 -0.192132770339344       2.915167475037278E-002  9.364548640922259E-002
 -0.160941086455414       0.519222563197892      -0.102797957244388     
 -0.195617934339706      -0.124856206332819       0.210605120198795     
  0.339412291997021      -0.422954466906664       6.938847312380801E-002
  0.261249350650495      -7.366312275220407E-002 -0.481042460905782     
  0.193588302372573      -0.284743892971549       0.214417873026350     
 -0.113103452436705       4.925474743628765E-002  7.124499078993934E-002
 -0.257606405596912       0.337153056189301       0.281432770542285     
 -0.128394726583020       0.503901503259924       0.233127525738288     
  0.194930204032646       6.635348321099359E-002  0.239080171584013     
  0.158068334308703       4.739360804308959E-002 -0.485917528024609     
  0.168206090938764       5.187814206881837E-002  0.161261552169672     
 -6.807581606460388E-002 -0.402733473666272      -0.440057717840259     
 -0.371512926917422      -0.181096070548331      -0.232690998868548     
 -0.313362673850648      -0.111411902940754      -0.470949927283640     
 -0.336723437524632       0.278703197760631       5.043658007756627E-002
  0.398048205951899      -0.200934112138867       0.136227891713700     
  0.195576895499768       0.570734933053350       0.197695635944689     
  0.450827127543370       0.316212293458335       0.152691756755597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.68601848440218        14.7787796579250        1.30866908519184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.37719654202335       -6.75879551678645       -3.58983212537491     
**************************************************
     Configuration num.    107
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.936341617206971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07630100957185      -0.131458543918200       9.764784099269402E-002
  5.107945812720868E-002   7.94309117576034       7.901676207466429E-002
 -3.678379317976664E-002 -4.205085875710798E-002   7.82569710002608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.196508298422538       0.116075360255369        7.72405043459957     
   4.38403494299137      -9.316021550002726E-004   7.58873312661076     
  0.274239394971386        3.96666636754234        7.67854849408942     
   8.10592139985420        7.61550586230208        3.91394813308772     
   4.27535354504457        4.01772297390250        7.79481556384219     
   4.05248581284169        7.74397034059375        3.78074343466681     
   8.05727287248666        3.69972487444415        3.84350342833221     
   4.10672733169096        3.73483225960495        3.97523320494772     
   2.15436955945699        1.91242894993178        1.82571701101981     
   6.17869346568884        1.86437814234315        1.85284046200614     
   2.20173328620395        5.93163289176688        1.87774925028582     
   6.21537210376613        5.82309748067743        1.94394751498311     
   2.12083578063053        1.83860757410136        5.77453349148172     
   6.15954932638747        1.73463431647670        5.81478203559554     
   2.16670403931444        5.84100452173072        5.80967976327492     
   6.30429642051042        5.70590433329220        5.85083728276903     
   2.41866134240800        1.41481121378825        7.74201071626604     
   1.87752103428995       4.320983491676935E-002   2.18485658062716     
  2.601815590727139E-002   2.22807811035729        1.43060457381552     
   5.75397458379269        2.00929459606514        7.72197336519131     
   6.51199144112317        7.72282309666663        1.54080472677593     
   4.29698755228725        1.60755557680580        2.14539224359571     
   1.64593491274324        5.98077051045977        7.73701111392184     
   2.42346815503915        3.80325040514299        1.47026535047955     
  0.242705289636478        5.74690456199443        2.24487349997843     
   6.42151619795880        5.35567566222755        7.84752783702025     
   5.87763491041582        3.96507944197611        2.26437842841172     
   4.07175395978560        6.17457816075099        1.50798077454471     
   1.99157317889528        2.30386258473073        3.75714094126000     
   1.92397978146719        7.87555515015936        5.41606907773313     
 -2.375485867892384E-003   2.11918265616246        6.04052764649424     
   6.56247268005600        1.56257230226932        3.86192542037773     
   6.50933292805693        7.60568205525761        6.18494027441617     
   4.27249330649001        1.58159683309716        5.49456059383224     
   2.70422773795136        5.67184536250793        3.85850564825060     
   2.46328342415111        3.69535154986102        6.20580398017460     
  0.289608800012089        5.49838490477330        5.37396812452385     
   5.93825088762412        6.25458595067470        3.85802141212121     
   5.99811963237232        3.81622305302577        5.44331315593190     
   4.05247536083461        5.96185947582741        6.17227872717670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.620438004720     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204295175705481      -0.524061025078520      -0.275234925542609     
 -0.620488001166036      -0.682757526713088       0.714614376855046     
  0.275570125991352       0.133330868619850      -5.360790464777837E-002
  0.373228968639454       4.344775870481749E-002  0.186933466015133     
 -0.448743326379717      -0.257613934129730       0.249015963143554     
 -0.156478051137763       0.157535866954097       0.319973360053563     
  0.145253026220069      -0.585483445168581      -0.109592836813539     
 -0.195192931324091      -0.144325180814372      -0.582986627498077     
  0.579269773304511       0.373329923494641       9.177307686436759E-002
 -0.103148963201522      -0.120577412177610       0.442406801698692     
 -0.444892902283707      -0.468405609624455      -7.994898330354382E-002
 -9.260612389786535E-002  0.333913250136342      -0.269593100554920     
  0.236492427659552      -3.994847245144550E-002 -0.298284536378485     
  0.731591631427888       0.754594202223267      -0.628851249027297     
  0.203194873736094      -0.202077660759759      -0.193542503376832     
 -0.710207038592749       0.410171049546416      -0.176431092906001     
 -0.491373303777481      -0.244802900436600      -0.325746772739724     
 -0.306237706581581      -0.159482297022003      -3.510731694100541E-002
 -8.956327843667035E-002 -9.416114244697031E-002  0.286776631892749     
  0.117491154094542       0.281387354983671      -2.883110521872234E-002
 -6.211748094477194E-002 -0.132037306627084       0.281719460484130     
  7.890544419436617E-003  6.982171459413940E-002  4.221323192499218E-002
 -5.080123216189338E-002  0.587605306198778      -0.170572063048626     
 -0.144211842459542       3.974237866691186E-002  0.196671884661458     
  0.380259815808835      -0.318035226612445       8.283120486552506E-002
  0.116432959120531      -0.258944741605128      -0.400267744039244     
  0.176223563083840      -0.345795292340151       0.150730022822449     
  0.161574267803623       7.203580371028842E-002  1.195315884677773E-003
 -0.305594851047439       0.351349779208891       0.486404170192555     
 -0.124904000981209       0.566776459265388       0.284850616047874     
  0.334413979146503      -5.413920910271442E-002  0.194476211326374     
  0.154658405286173       1.340329474068615E-002 -0.288774471054315     
  0.205140427262663       6.123487538403340E-002  0.106118374474507     
 -0.166878215923490      -0.401943309181034      -0.290886216784108     
 -0.299502504176773      -0.261090013308146      -8.732118719873407E-002
 -0.286997928563060       0.123041085585933      -0.513666281114869     
 -0.170276696639601       0.295266480445611       0.117286541907377     
  0.293404445231713      -0.228680716235281       0.203300199185823     
  8.236974824904320E-002  0.607198393461879       0.235982201334778     
  0.462304877352213       0.248591750357434       0.154788675584714     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.80606883228831        15.5834467626072        1.00417396900784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.71719121251984       -6.51242432681396       -4.29904376873257     
**************************************************
     Configuration num.    108
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.936341617206971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07953120719313      -0.130330414569918       9.967644753999527E-002
  5.107907333624712E-002   7.94455758527112       8.113500991531011E-002
 -3.677427061421355E-002 -4.203997265688118E-002   7.82367118841679     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.205452915486705       0.117352783332244        7.72472931004855     
   4.39240369034973      -2.960320539701166E-003   7.58486391898797     
  0.279853124657194        3.96830727940553        7.68022011086973     
   8.10885571941512        7.61885886911396        3.92026185500352     
   4.28125188950582        4.02074547722755        7.79520782753998     
   4.05179820665131        7.74748291499208        3.78465615803770     
   8.06031989881487        3.69861966265509        3.83510243116019     
   4.11323642475289        3.74200924043899        3.97804114599495     
   2.14743942202682        1.91381603710410        1.82344856224191     
   6.18159142089768        1.86331781165809        1.85440146440172     
   2.20878464341317        5.93762897261107        1.88966179418335     
   6.21899983864395        5.81264753563830        1.95271487997434     
   2.12054114896829        1.83927277324602        5.77479456991617     
   6.15445073590060        1.73411944907259        5.81190733221163     
   2.16898355663784        5.83821774781211        5.82213271513815     
   6.30456563768421        5.70800928992874        5.85385295894432     
   2.42031713376697        1.39366115953505        7.73367561272344     
   1.89534954460449       4.221157405164200E-002   2.18735760468550     
  1.893181988393889E-002   2.22722035308687        1.44161087654907     
   5.77260160771832        2.01735917498360        7.72529742513144     
   6.51845229495554        7.73275591777236        1.53954015475158     
   4.28745560153808        1.60724217151613        2.14876466423055     
   1.63498385949320        5.97658816142706        7.74913617478827     
   2.41414066054036        3.78587758795370        1.46060044504278     
  0.252692857697642        5.73098426093789        2.25149728232313     
   6.44478999530573        5.38328395817642        7.83795904528343     
   5.87795319353980        3.96273473947670        2.27244992385468     
   4.05741928307832        6.16979585027309        1.51405890630267     
   1.99752829409877        2.31403714825936        3.75594047612325     
   1.91905509142240        7.88192264263657        5.41757275218748     
   8.06438084708631        2.00192289787356        6.14561543873759     
   6.56812560132468        1.56881537605679        3.83960714597211     
   6.50562599132767        7.61109026330407        6.18862541851026     
   4.27979356351584        1.57383417046310        5.46735427748583     
   2.69338021565729        5.67705452567929        3.84952934837257     
   2.46622935353691        3.67323490228444        6.21347424907917     
  0.287409084916616        5.49872316806764        5.37618723034268     
   5.96213236389471        6.25550883233226        3.85977317646929     
   6.01087589772474        3.82406903784109        5.44567747949802     
   4.05805020702896        5.96827542455896        6.17831847068104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.593727984247     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.627859305011531E-002 -0.566281409337227      -0.305389757629974     
 -0.564061986459701      -0.656172103473338       0.818966633456139     
  0.173435242154449       0.114125223655827      -5.884980526762203E-002
  0.397575661390298       2.090953736711405E-003  0.132609122633998     
 -0.435281062455170      -0.276143819727046       0.310275444141463     
 -0.132268765961184       0.171424008655092       0.238451260230379     
  0.185287838103760      -0.557603942278784       1.096475796252329E-002
 -0.258198740946608      -0.219648078016092      -0.608017705593627     
  0.680301349676710       0.244216775017359       0.123063528260135     
 -0.242579720760791      -0.176092153287889       0.430005372152688     
 -0.716003949914100      -0.599157198186456      -0.172770499061030     
  2.998600002767117E-002  0.655143056084160      -0.437099269124682     
  0.191652624526511      -0.177702613883520      -0.365395247487973     
  0.946714190739149       0.815332935167078      -0.688307374674381     
  3.625493392140988E-002 -0.141793665872602      -0.342124299067483     
 -0.579543400968456       0.487944097031347      -0.213164030223991     
 -0.506241720955886      -0.177704941025777      -0.344798367339267     
 -0.435450245778036      -0.117210515803081      -2.879410210681511E-003
  4.732868380525698E-002 -8.063364572904862E-002  0.224356951318229     
 -7.718102963960589E-002  0.289709752908275      -5.579782740977524E-002
 -0.111451457660512      -0.334684736693620       0.343547983256829     
  0.164505620822259       9.132397174768277E-002 -1.609767557973971E-003
  8.592054366792816E-002  0.598936899098349      -0.208720713148028     
 -6.372850645295643E-002  0.212778682426390       0.146017240008245     
  0.328086943927093      -0.204715112537076       6.516953751634003E-002
 -3.458986098414173E-002 -0.406863200976567      -0.226285835725257     
  0.148604667472648      -0.325778948805514       6.696655483654106E-002
  0.452140096563281       7.666054206826425E-002 -8.199717046352661E-002
 -0.326730332828225       0.327114128562799       0.584793997731671     
 -0.116161019973388       0.531265755501074       0.282666377854320     
  0.414850674722893      -0.160394061386740       0.110562101193279     
  0.144821791020332      -7.883473843944585E-003 -5.742034717835143E-002
  0.225284946515832       6.658453818125623E-002  4.153231320345227E-002
 -0.214209012531354      -0.345820390286848      -0.125846875007646     
 -0.174099869522471      -0.317303203293943       9.481494412224112E-002
 -0.191777243242016       0.383234660104715      -0.476390796228996     
 -3.609480145335671E-002  0.301662208861333       0.154441011123901     
  0.149256764467716      -0.219532408047741       0.276538612812822     
 -7.343567210344262E-002  0.530265555378078       0.215144523251020     
  0.386205004707003       0.161558308325619       0.115263349798677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.93122752679955        16.9486460440157       0.644396311433740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.97246260225623       -6.13354044886031       -5.31025311740239     
**************************************************
     Configuration num.    109
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.936341617206971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08252059586975      -0.128536060737908       0.101605933926226     
  5.108543513378812E-002   7.94714006466280       8.335663108714024E-002
 -3.676463954814486E-002 -4.202896251997279E-002   7.82162219348509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.214717984696588       0.117974271421513        7.72502178467065     
   4.39969008293894      -5.868626949084734E-003   7.58218105482236     
  0.286037361446765        3.97128794616258        7.68125531422878     
   8.11234342348754        7.62345956083455        3.92716108831143     
   4.28647436886853        4.02360524263826        7.79581384092246     
   4.05019300732769        7.75303226000509        3.78941919250489     
   8.06373827014927        3.69810490394203        3.82615923731245     
   4.11870664012925        3.75036222436296        3.97986211533173     
   2.14338730924533        1.91682705293322        1.82062417051143     
   6.18263433626919        1.86185356379723        1.85681930233446     
   2.21210584106529        5.94237608850312        1.89987862610811     
   6.22202269165194        5.80654938332053        1.96007340649215     
   2.12009117577151        1.83892805829141        5.77399990797856     
   6.15284952099260        1.73741499027546        5.80585278530847     
   2.17067438809146        5.83649813541126        5.83345308840362     
   6.30243572912914        5.71329686249404        5.85625759530683     
   2.41644204972770        1.37025979263493        7.72205185438621     
   1.90864941342580       4.191639218520220E-002   2.18780802958411     
  9.254949513017530E-003   2.22490367002472        1.45661590974542     
   5.79006394887134        2.03051582685234        7.72966761786945     
   6.52322401702460        7.73917073735135        1.54181958072390     
   4.28181543444962        1.60898589599591        2.15039010078998     
   1.62475737724430        5.98308326998785        7.75884341225102     
   2.40202413341266        3.77280323139895        1.45285654586879     
  0.271430669479144        5.71368511384351        2.25939545793568     
   6.46515561146176        5.40557633239709        7.82394548826610     
   5.88062059101733        3.95681782544330        2.28006836516255     
   4.04863875505287        6.16733235262409        1.52054162660261     
   1.99759734595386        2.33091752672696        3.76301426513130     
   1.86171793532959      -4.854192041351855E-002   5.34079280261550     
   8.06040448528348        2.01371751315377        6.15813778900326     
   6.57481472467894        1.57517013920636        3.81749348036041     
   6.50475967379005        7.62015541988648        6.19338984611960     
   4.28452925591731        1.56231505221163        5.43888484547631     
   2.67966136204548        5.68103275228457        3.83939838757445     
   2.46616972667271        3.65726858047254        6.21425001982394     
  0.288055010112210        5.50257687603569        5.38257688265660     
   5.98851297957999        6.25252655751111        3.86526687500232     
   6.02147706183218        3.84050969789209        5.45257572419420     
   4.07086660191070        5.97636226075654        6.18740112189907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.585420714502     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.843507840115196E-002 -0.579663040801103      -0.341907804358824     
 -0.496493042716413      -0.605171685681563       0.886803178621451     
  6.149465275907272E-002  7.736539364287282E-002 -6.427823603881207E-002
  0.419607691464882      -3.335210688444210E-002  9.492662358025955E-002
 -0.409027387656378      -0.283157341894409       0.339514121294928     
 -9.844490371155076E-002  0.146632990441942       0.142689209826576     
  0.223074563466606      -0.510283059835100       0.150142519215907     
 -0.311342825291301      -0.283240087185860      -0.604889980828602     
  0.712413101626518       8.945585326536859E-002  0.193475725460158     
 -0.304838037504128      -0.199639281366795       0.372829854515143     
 -0.856428638778394      -0.672686675631475      -0.276839401370074     
  0.132090172024051       0.818434097025262      -0.576837627386543     
  0.151564845073363      -0.211202873468605      -0.408419951912247     
   1.08652770784390       0.832565457520988      -0.646928878273108     
 -5.487410970649005E-002 -5.656010639544428E-002 -0.460287568133113     
 -0.425615825788529       0.599714189685010      -0.228408508013627     
 -0.468727550150165      -6.258276470986378E-002 -0.303011801140046     
 -0.520153734853277      -5.273652725584662E-002  4.956029409507738E-002
  0.218007623915003      -4.875463466661368E-002  0.132646497776007     
 -0.265875076055944       0.261368817752783      -9.197345537482352E-002
 -0.151877981602909      -0.464041529379986       0.391230807079573     
  0.218548638059791       9.073277519616911E-002 -1.557764692082151E-002
  0.227966929622338       0.551379115649152      -0.223306947246993     
  3.708079220151533E-002  0.359208588041027       7.988531770265299E-002
  0.150922820571718      -7.992909604567502E-002  2.362614119962471E-002
 -0.156585305305688      -0.515272311142086       6.646394010725034E-003
  0.120561465230604      -0.215823916046348      -1.697500332210094E-002
  0.669770383054872       6.133274417351790E-002 -0.147506604858593     
 -0.301888956571623       0.254943287092684       0.547884034729680     
 -0.101031195011876       0.344581362076413       0.211333919635136     
  0.415085602012291      -0.233673241058936      -6.466728356282808E-003
  0.126878199885647      -3.076241784711166E-002  0.184975027942047     
  0.230463102154195       5.849615300109046E-002 -2.614864309662857E-002
 -0.193716046804685      -0.240744053483094       4.471905204460997E-002
 -1.916980704701498E-002 -0.332709826458438       0.302371319236497     
 -5.691295656213671E-002  0.615431333197988      -0.373986760186016     
  5.710618402774853E-002  0.296295713459830       0.158493259818824     
 -9.592616253889396E-003 -0.173414724159699       0.314356664347268     
 -0.229415689071094       0.339029278112940       0.153085168076017     
  0.208488005010108       8.128838168148685E-002  3.613953821940497E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.44162390561315        18.1387950677118       9.314004434412296E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.22414809635045       -5.66606316722611       -6.46097887753476     
**************************************************
     Configuration num.    110
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.936341617206971E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08562413218814      -0.126135411355772       0.103087869248134     
  5.109240313589677E-002   7.95061048627465       8.668102528438684E-002
 -3.675487797126449E-002 -4.201780318442871E-002   7.81954543257315     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.223985553096770       0.117947829908351        7.72472352113501     
   4.40598010721128      -9.644492640038490E-003   7.58058588403890     
  0.292841398447386        3.97510247823511        7.68173170343465     
   8.11631333120927        7.62889949531962        3.93514344548529     
   4.29067643584578        4.02608897598034        7.79751529446363     
   4.04851488992217        7.75994099760389        3.79499725390899     
   8.06785007198477        3.69769918714017        3.81710638427548     
   4.12366502604734        3.75883298032007        3.98055937620004     
   2.14214796665791        1.91972179867722        1.81765226741129     
   6.18250223966896        1.86013340492115        1.86083446256689     
   2.21177212802589        5.94431513020356        1.90945268174720     
   6.22495585906479        5.80568431736140        1.96586862886067     
   2.12010967585473        1.83833466399611        5.77120368348879     
   6.15609626780234        1.74493993494792        5.79645410854328     
   2.17263728945192        5.83601800605109        5.84313672638364     
   6.29906562830534        5.72309144580796        5.85802545912283     
   2.40560497253439        1.34557908048205        7.70968934102964     
   1.91561960825278       4.353506396845233E-002   2.18686647464614     
   8.08627799819786        2.09765207800273        1.57499325495486     
   5.80329739493904        2.04924966904150        7.73406687152435     
   6.52542102961986        7.74133011100720        1.54881691096739     
   4.28192560886471        1.61451260682721        2.15088079606885     
   1.61601564987812        5.99829718698654        7.76977693377418     
   2.39010657073579        3.76515518347888        1.44584189149819     
  0.293075792454245        5.69668225197882        2.26754795424101     
   6.48262969606008        5.42095368123355        7.81095221889418     
   5.88463366253648        3.94965325058073        2.28605815345876     
   4.05036696912963        6.16702411739749        1.52486924010713     
   1.99157864205250        2.35078908144303        3.77719552111135     
   1.85287047316864      -2.919390781128964E-002   5.34878739779384     
   8.06145349772457        2.02123033508945        6.17292853128074     
   6.58270358660924        1.58206672234171        3.79775333398772     
   6.50709818547812        7.63325953092508        6.20075885887584     
   4.28884861156877        1.54740353621087        5.41343171901771     
   2.66619143885974        5.68352250550952        3.83171731860688     
   2.46625272620614        3.65190442938488        6.21013992422549     
  0.291792088455533        5.51074283038727        5.39180041017112     
   6.01363932801159        6.24639371169324        3.87460407342222     
   6.02750440025943        3.86341750229569        5.46179777818266     
   4.08857163086186        5.98559043239633        6.20049628332197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.597513085675     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202275014892843      -0.573788237638207      -0.374582573529578     
 -0.423739196383998      -0.531714326459317       0.915228837943028     
 -5.394416862804090E-002  4.349729303815189E-002 -7.158455172841575E-002
  0.433602217063603      -6.328925121889561E-002  7.294229912581927E-002
 -0.347868897602524      -0.268651767347419       0.342202788946883     
 -6.049649279398431E-002  9.371573052751353E-002  4.199967182177679E-002
  0.239463015983004      -0.439771952887301       0.292301148361521     
 -0.344438823538823      -0.328047624265428      -0.582954798867682     
  0.684265379784464      -2.928631569895120E-002  0.275187885633314     
 -0.277893285998637      -0.176625889882324       0.243638096426003     
 -0.792495979640270      -0.671691238888627      -0.398700828151679     
  0.186863337200766       0.827304827105086      -0.666242125347168     
  0.118856855997035      -0.117148262440933      -0.390916718768583     
   1.11906654718314       0.801395564621351      -0.499097322295984     
 -8.436127781506357E-002  2.428725626939233E-002 -0.511929198167172     
 -0.270236126439687       0.698184232328932      -0.194619386868357     
 -0.370290714910040       8.497764085636435E-002 -0.241982755736517     
 -0.538698571652578      -1.110349069418208E-002  0.120175200120650     
  0.361359491380409      -2.190585993327331E-002  4.842022505935065E-002
 -0.397312906201479       0.187712700628256      -0.123889617723417     
 -0.166770945201372      -0.491910999414034       0.418560346757257     
  0.149379840429248       5.761800722532172E-002  7.045264240187388E-003
  0.354337874761197       0.457191718561615      -0.234294210394374     
  0.124736564789209       0.439259182421702       3.659446611298085E-002
 -7.894380964774303E-002  3.144940439749305E-002 -1.461908503960692E-002
 -0.226785739385437      -0.565822313902161       0.200094019730659     
  0.104338081595369      -6.059006766391026E-002 -7.181403295131446E-002
  0.693384435384341       3.136342342569530E-002 -0.147565489792701     
 -0.229821493710591       0.157061297907348       0.402598364741693     
 -7.327695791824405E-002  6.142237913358713E-002  8.812116481346510E-002
  0.364644945775393      -0.246676256002616      -0.134870257479464     
  0.108004877508023      -5.552765381227007E-002  0.407353251637298     
  0.220269844046967       3.626842560100924E-002 -9.384162604171947E-002
 -0.145989314276578      -0.108187365540382       0.178067587327864     
  0.132774656606574      -0.306017354557019       0.464746009529177     
  6.454599683192482E-002  0.729408615165988      -0.252609600470701     
  9.194954463330919E-002  0.274974727419518       0.137343982408883     
 -0.144285485144228      -9.419674827250729E-002  0.318108823975726     
 -0.337730645793315       7.533352143122495E-002  6.572869570886049E-002
 -1.353109218568537E-002  3.548150673770795E-002 -7.447411910738050E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.49585314971246        18.7952855089205      -0.582949020327699     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.42410356723973       -5.24295265951583       -7.47371277123053     
**************************************************
     Configuration num.    111
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.899490455669604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08638465816385      -7.064074663614819E-002  9.467943561802139E-002
  5.171213416664839E-002   8.06060355253085       0.106550783088500     
 -3.664800931357642E-002 -4.189563202038992E-002   7.79680928514886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.288728124609049       5.853119902893906E-002   7.64511397360713     
   4.38340408253758      -4.719815116268496E-002   7.69535285700922     
  0.346636957860261        4.07011687754742        7.66305536578622     
  8.603778176823422E-002   7.78569362631650        3.91640050044915     
   4.31927150032121        4.05917159189941        7.79482693992135     
   4.01927428530553        7.88312275733984        3.86825097047606     
  6.184165377375953E-002   3.81082234089252        3.67904064084657     
   4.12987057874148        3.82981526026208        3.85392124313605     
   2.22221223747334        1.94761539376027        1.84519673304303     
   6.23923388887967        1.90170105904289        1.86562217793405     
   2.19955286626240        5.95024497350064        1.88521130417753     
   6.21736048173373        5.99566798223909        1.96154750012096     
   2.25887154849538        1.96949296283742        5.74005974879818     
   6.23060519515311        1.95267771954728        5.83060275900308     
   2.20139691428402        6.00053722046584        5.75184511259316     
   6.21660400597215        5.91976688292485        5.82490552990043     
   2.50873517756685        1.54794069815002        7.70496671697245     
   1.86730135468045       6.830443514180977E-002   2.12045467420598     
  5.528561927395730E-002   2.28395341742848        1.37814147143281     
   5.77226276502604        2.08881894186571        7.76291680701497     
   6.51564664108701        7.85665053826300        1.49847157542999     
   4.41644254849869        1.72228263342226        2.21369326588719     
   1.74760643073893        6.13998409512463        7.69316469875548     
   2.43138122270130        3.86158634673754        1.54223370441788     
  0.309540258202033        5.81253391426503        2.16746096852665     
   6.33682212774149        5.49705120189263        7.81785822573995     
   5.98155338842443        4.04733030514975        2.26418497023603     
   4.14689763321783        6.18581773761812        1.58097944469728     
   2.07508340503113        2.39231376110772        3.78085487152984     
   1.92778579511533       0.113168606460163        5.33976206202099     
  5.592332319118824E-002   2.36775896158925        6.01793137332363     
   6.77520881015016        1.74297406494585        3.83842033421373     
   6.69012016699229        7.77537211399917        6.23873399178785     
   4.37915099383334        1.63299727669376        5.41351425554152     
   2.52549161830345        5.77011757449300        3.83005362421450     
   2.54459863278091        3.85152833120948        6.11455035501199     
  0.305261080280009        5.61401856398181        5.36474113571301     
   5.97197244820888        6.46034060829809        3.89647330404877     
   5.92763502234162        4.10691890986099        5.45324122965544     
   4.12943994753069        6.29708019926732        6.06208157142497     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.649105685436     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.233331833274685E-002  0.373860800489222       0.312589648285446     
  0.106598504936193       0.139083678187531      -0.316571144629868     
 -0.294347313884210       0.138557940621166      -0.227146604877194     
  5.661164075706086E-002  0.196578744694239      -0.367890414020075     
 -9.262710843643478E-002 -8.569989214350603E-002 -9.585848639342150E-002
  3.187820280744958E-002  0.236178650765707       0.155541807726250     
 -4.414546970798848E-003  0.297450721649665       0.446725757496141     
  8.178675132081464E-002 -2.367991182068618E-002 -9.352462023077965E-002
 -9.972223840433483E-002  0.233256494660832      -0.306507306502056     
   1.00519206358951       0.310378642331973       0.307397907874529     
  0.141508441055607       0.430107137982999      -0.220812070390418     
  0.403355048402019      -0.641115749320405      -0.355730391275400     
 -0.254363359821450       0.238209915836541       0.207611194238368     
  0.644729083864835      -0.139126113088968      -0.669594363368873     
 -4.977005740744685E-002 -0.563306140740532       0.226546851212303     
  0.426952136355312       0.547550364564252       0.391184799160257     
 -0.225098890129972      -0.347529270748037      -0.199300801812406     
  0.243773154850190      -8.376428916856077E-002  0.163152888492911     
  0.106288488481194      -0.205334938143130       0.303697869575147     
 -0.195810007788282       0.176546252704672      -0.622103396370599     
  1.779866549274818E-002  0.115587509261426       0.486204022879971     
  -1.02582815353905      -0.393137681596163       0.322921508572631     
  0.172811712945840       0.280907948923546       3.448504992246638E-003
  0.133993597344478       8.204257925868871E-002 -2.408051125303726E-002
 -0.495714900508835      -0.236368519899838       0.109586761617965     
  0.375767627999394      -0.343445343075110      -0.410676123713925     
  3.494215968877611E-002  0.390848734852977       0.180084537510117     
 -0.627592701884995       0.213731874425602       0.111515393762104     
 -0.107225211576299       5.358187022082925E-002  7.488335352697710E-002
 -0.333668114457436      -0.521023621221388       0.130575929185695     
  5.450878024719286E-002 -0.327027431058832       0.143685236783533     
 -0.187949799517028      -0.375728196098075       2.942908051218863E-002
 -0.172380370416410       0.288932878875315      -0.250716476115272     
 -0.102838215430328      -0.140559071663930      -7.901878836787929E-002
  0.641777227533973       1.697594020684707E-002  3.621098553668122E-002
  0.154950276355254      -2.891958172148018E-002 -7.145424198766025E-002
 -0.124617000806508       0.354457817589829       0.201631205284156     
  0.249489661203501      -4.780612889904564E-003 -0.222921123412496     
 -0.273122458244670      -0.799855448851139      -9.374355320423577E-003
 -0.356867410478435       0.152589883110269       0.176830313253062     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1836692375729       -14.0337831202658       -11.8224738008748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.510465914905703       -6.72118968279700       -3.16542256091892     
**************************************************
     Configuration num.    112
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.899490455669604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08189266298979      -6.991744527938779E-002  9.057100887540011E-002
  5.172824557848612E-002   8.06265027317701       0.105938936972428     
 -3.662178542179310E-002 -4.186565313364781E-002   7.79123019131090     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.289012521593920       5.988449727527959E-002   7.63766734225194     
   4.37651701989900      -4.250388359915796E-002   7.69571644757458     
  0.347395188037898        4.07550703730835        7.65340056091177     
  8.786404651466299E-002   7.78268491837882        3.91298121111066     
   4.31671186084029        4.05415872578462        7.78428492295190     
   4.01581724439936        7.88461180598254        3.86870548183357     
  6.700038276087010E-002   3.81270405408976        3.68257172333919     
   4.12633504027418        3.82621753289877        3.83903087657590     
   2.21924071897839        1.94785385054136        1.84147087083633     
   6.25018068898405        1.90505569456874        1.86641049342162     
   2.20131181423740        5.96070568446226        1.87679295069889     
   6.20942096059813        6.00122797073524        1.95673614287806     
   2.27428579963971        1.97574574740337        5.74468485271257     
   6.22595686040740        1.94773530215695        5.82543475876812     
   2.20392343775451        6.00283867522703        5.73689414378102     
   6.21122073575726        5.92229454997368        5.81190705326116     
   2.51633940414205        1.54195232165225        7.70531294816492     
   1.87242151254059       5.996673612366638E-002   2.10947923997932     
  5.794079310763259E-002   2.28492616504777        1.37323858187749     
   5.77605125483303        2.12021845510313        7.76293262345149     
   6.52368799940976        7.83816105311970        1.48849934218127     
   4.43369778535057        1.71767131487661        2.21852210059370     
   1.73050045398553        6.13168214824609        7.67844091982993     
   2.44262069460848        3.86886195295835        1.54904006633054     
  0.312127886492020        5.81136648572150        2.17733224454780     
   6.33251905317190        5.49620816929637        7.81775024396503     
   5.98162141268435        4.07123011644087        2.25453644437215     
   4.14019925218020        6.18665551085983        1.57235358808152     
   2.08213765997455        2.38680715137908        3.77554000280946     
   1.91719140970817       0.122875505302912        5.34497063577800     
  4.173587920075488E-002   2.37481601398732        6.01655121490588     
   6.77997474296800        1.73756908977214        3.84176081761910     
   6.69863446866351        7.76924330898488        6.21189099229612     
   4.37246842711504        1.64117290558703        5.39819872767465     
   2.51858550774731        5.77752397928574        3.83353113277930     
   2.54996017380948        3.84722575385360        6.09969004385584     
  0.305401170816926        5.62691442170856        5.34868400760910     
   6.00098335268201        6.46443081557399        3.89339127235013     
   5.92573917955418        4.09222952414707        5.44612743244644     
   4.12704254522127        6.30074037310238        6.04388644677179     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.627906140486     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.104176597262058E-002  0.324913464943771       0.246333548206199     
  0.196212067026897       6.225989413197371E-002 -0.313156319680201     
 -0.413085268470376       0.152503459346117      -0.180874050740380     
  7.772356431898553E-002  0.185878852599890      -0.362252371744436     
 -7.705165944427359E-003  1.372501652803169E-002 -7.920392874542509E-002
  7.582196240015110E-002  0.237817312503752       0.151333876834144     
 -3.271288349137260E-002  0.338944152631831       0.430424540237213     
  0.132798164042975      -4.239436337803650E-003 -6.560526625526945E-002
 -6.424828633400149E-002  0.238780059185017      -0.221762051646525     
  0.934243407138170       0.286205796430959       0.306419522913789     
 -2.541910214793380E-002  0.329577103022849      -0.117120488920339     
  0.519710338935718      -0.762051347341679      -0.333445312413548     
 -0.429790566077909       6.871246790244212E-002  4.030061586880700E-002
  0.658935843073112      -2.600613092199215E-002 -0.685191287497498     
 -0.190991634551218      -0.540252198679405       0.366170436307468     
  0.460535375992171       0.303908839000841       0.452436259277465     
 -0.214267738805971      -0.259099197543005      -0.212714572130953     
  0.289132704722869      -3.354226664178960E-003  0.153458880011223     
  0.195460326232873      -0.212032109151230       0.336216935224993     
 -0.209936124550992      -7.176544544507950E-002 -0.680009889010788     
 -4.210093435236829E-002  0.429101663803453       0.435483587184569     
  -1.14090889417157      -0.416605291686954       0.295556248007930     
  0.266739544153421       0.326281346426962      -3.535144931888205E-003
  9.070380927349708E-002 -5.522869545997213E-003 -4.952276845437782E-002
 -0.411244850354834      -0.243569362684790       2.030034683758406E-002
  0.369736696595150      -0.313327576211888      -0.585906799347704     
 -8.357321791624388E-003  0.174507553513245       0.287177245721153     
 -0.574991315659989       0.301064424147982       0.127004281480297     
 -0.131159245064775       5.238736593589655E-002  7.384981564197941E-002
 -0.224365592769880      -0.543867562489055       0.150878434646758     
  0.213666552980270      -0.337950813332738       0.175119318116667     
 -0.215761260894719      -0.320663699672053      -0.108553439018727     
 -0.259066353656916       0.419976786084282      -9.564775339293743E-002
 -4.902363493685174E-002 -0.221085468119896       6.236673828926576E-003
  0.735117456416890       1.520810710602098E-002 -0.130011479832917     
  0.124073773176310       6.073416291241176E-002 -1.837924543932817E-002
 -9.194748090845953E-002  0.244588156215354       0.268061120357128     
 -2.569076808676841E-003  2.483764551039080E-002 -0.320361718914423     
 -0.269898201601894      -0.538445895592672      -7.287052217522606E-003
 -0.314551403108703       0.219620432297597       0.242318130773098     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5321682842735       -10.7665496586265       -8.40136278116065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.987029272514962       -6.75947946150534       -3.09076401155061     
**************************************************
     Configuration num.    113
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.899490455669604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07692504011932      -6.818403142433990E-002  8.654290478212401E-002
  5.174204462295398E-002   8.06387077590727       0.104675699243764     
 -3.659406359370220E-002 -4.183396182133571E-002   7.78533241375883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.289409846426114       6.184585253055536E-002   7.63054716350737     
   4.36935500018368      -3.683384086045175E-002   7.69507031335004     
  0.346601138850238        4.08055512898711        7.64301356896852     
  9.001883615207201E-002   7.77875008843772        3.90801729529843     
   4.31414994943735        4.04974303522168        7.77293565572721     
   4.01205798349096        7.88582409562001        3.86832126568389     
  7.168443890674941E-002   3.81471260798092        3.68689456070012     
   4.12290518576556        3.82295878061526        3.82367564232733     
   2.21586938196357        1.95028553284895        1.83685137792635     
   6.26488911307105        1.90958111378507        1.86870288454038     
   2.20306530186186        5.97234305595840        1.86792634135343     
   6.20251082387087        6.00385135826991        1.95108244707588     
   2.28831035117638        1.98198978860401        5.74953396398493     
   6.22341407222975        1.94161630628171        5.81654841986662     
   2.20563213516457        6.00241098928781        5.72248355254283     
   6.20749355736561        5.92517569498240        5.80066440660277     
   2.51950829210220        1.53135100419021        7.70085660498966     
   1.88228194244055       5.252029857989789E-002   2.10040310055600     
  6.150536470380262E-002   2.28411756265386        1.37242141633667     
   5.77755337354201        2.15195195246834        7.75363754803761     
   6.53132169072935        7.82653051779106        1.48576042831539     
   4.43399599795468        1.70728235526163        2.22681712241578     
   1.71766761504857        6.12769616000917        7.66294637907909     
   2.45163339194318        3.87416695964613        1.55584013760552     
  0.307932855794466        5.80580235657196        2.18955654385445     
   6.33439771679348        5.49084632731382        7.80585589819294     
   5.98222727604489        4.09860376652759        2.24647775717437     
   4.12540071076887        6.19086494224610        1.56427498943430     
   2.08660519286577        2.38146232416383        3.76999814804209     
   1.90356257598443       0.122114192314675        5.35113892197337     
  3.215435499863411E-002   2.37564404382835        6.01881408040709     
   6.78209216504664        1.72869484620053        3.84044921818044     
   6.70334367961266        7.76837421089033        6.18288413038593     
   4.36383953262881        1.64713830218681        5.38240244092671     
   2.52271367423406        5.78707895234444        3.83290116240390     
   2.55690868199507        3.84274612312921        6.08211026749493     
  0.302760661960187        5.64175575399087        5.33730113684492     
   6.02918975852613        6.46553312596770        3.88562649222411     
   5.92002192672611        4.07285404563669        5.43766581754736     
   4.11948105475162        6.30952322914622        6.03122973602146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.649656983362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.063759707078972E-002  0.275820186447089       0.152390675399253     
  0.252217671613731       7.851695088169769E-003 -0.308331409654967     
 -0.505052336050981       0.165979850639307      -0.134834635551764     
  0.119835183050867       0.187871600322294      -0.366755192935032     
  5.963873588489730E-002  0.123102865675289      -8.613504826906508E-002
  0.119026921615458       0.240007478365251       0.146009001864889     
 -5.293467322624142E-002  0.368981481923225       0.425032211882422     
  0.158635619029010      -1.220129743438596E-002 -2.369898003477373E-002
 -4.631461065863069E-003  0.173893649665451      -0.122674590021629     
  0.528025639450503       0.212152870750892       0.262713617903162     
 -0.252429922410440       0.211847999072694      -2.105404401282416E-002
  0.614440292677571      -0.758857316998100      -0.343695438763248     
 -0.606314949493951      -0.222578683421045      -0.170585016574264     
  0.593979930107427       6.508388874295876E-002 -0.692746450231590     
 -0.307493869854889      -0.460520604534511       0.491484523188395     
  0.442481149998710       5.739449068574470E-002  0.426703618086274     
 -0.213057692864780      -0.130845116260671      -0.187030626130187     
  0.271077930862518       7.515484327966174E-002  0.130605899372243     
  0.291524613491576      -0.188065074514234       0.338913804635476     
 -0.187902186138357      -0.303301221419387      -0.546194391393919     
 -9.759163417386557E-002  0.647316290883338       0.335148291258676     
 -0.905062358747299      -0.336237938707892       0.165246116467200     
  0.320533569916265       0.324092095656499       3.376139962032530E-002
  5.222281765050774E-002 -5.327227200686957E-002 -0.101332486459860     
 -0.222930268274301      -0.234127866831059      -9.061393231463609E-002
  0.317295823338600      -0.244009391266458      -0.625103662541690     
 -6.793607731831526E-002 -0.139605027905469       0.350680104668817     
 -0.373956683740710       0.342126256418444       0.100973468911456     
 -0.180248214186391       5.852255025337913E-002  9.605685432321331E-002
 -0.111850246915515      -0.424092167400094       0.172932183802039     
  0.344887886950422      -0.329326600225410       0.175938525361629     
 -0.214520367623948      -0.220946471787150      -0.209297944018183     
 -0.326767169195326       0.503487759094132       6.762030060773407E-002
  4.484222762690219E-002 -0.282151865751983       9.399667299514250E-002
  0.740022701315612      -2.392944816639367E-002 -0.255110391156230     
  8.665087661965466E-002  0.188860557566855       5.105767424811172E-002
 -1.779353056187194E-002  9.148156564237286E-002  0.296888174199105     
 -0.257834233594852       2.958597068261216E-002 -0.320881357403522     
 -0.241481545019450      -0.215383989199328      -4.861793006465399E-003
 -0.206707656205488       0.227953048005085       0.287579110931790     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.70685483191321       -8.59999520503044       -5.62873155343180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.897239486817542       -6.73773751495349       -2.87818650924143     
**************************************************
     Configuration num.    114
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.899490455669604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07261302333236      -6.587000653473711E-002  8.261056566956419E-002
  5.175685284263148E-002   8.06480247916780       0.102795227517088     
 -3.657122047815998E-002 -4.180784780365959E-002   7.78047257501982     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.289441252831046       6.416646466278420E-002   7.62434468111366     
   4.36325259703197      -3.038006343828448E-002   7.69456177425444     
  0.344540645961059        4.08596945566224        7.63337596681007     
  9.244426151991436E-002   7.77504209126599        3.90174182645405     
   4.31232349156811        4.04559816434044        7.76205010422728     
   4.00860143225503        7.88763187757238        3.86799451810350     
  7.577079396897395E-002   3.81676146240916        3.69230275107253     
   4.12012009261423        3.82002588381568        3.80897207452405     
   2.21223419751720        1.95419474815773        1.83231371727846     
   6.28345456395637        1.91403458180702        1.87331151530995     
   2.20369031992865        5.98484601692877        1.86012139620836     
   6.19904711018197        6.00426214706587        1.94354545511064     
   2.30111617976413        1.98677184472096        5.75503247161541     
   6.22292202023504        1.93549217821119        5.80440177978048     
   2.20605006010259        6.00065794443676        5.71089109435104     
   6.20677184101221        5.92792978808060        5.79176936567276     
   2.51859895550709        1.51907527515932        7.69547833526925     
   1.89543059426777       4.655263580092520E-002   2.09388053159293     
  6.959480064492646E-002   2.28029129472505        1.37727706382500     
   5.77815824434575        2.17881766449374        7.73829477946279     
   6.53899353751393        7.82386789053791        1.48774269388966     
   4.41919897911805        1.69384951210549        2.23927726611360     
   1.71110414893674        6.12917235835070        7.65017554888508     
   2.46007569645418        3.87770263976133        1.56209426148285     
  0.304380306676663        5.79490219397205        2.20114654111592     
   6.34036698234172        5.48129426303117        7.78363564501779     
   5.98370393942764        4.12513724875284        2.24427529501362     
   4.10498250886754        6.19795585694904        1.55850744839690     
   2.08953862654733        2.37863511594128        3.76780523543373     
   1.88843141377861       0.114994080799346        5.35895665775059     
  2.946334287902523E-002   2.37182599252357        6.02564210754599     
   6.78322326308284        1.71687607152471        3.83425222197775     
   6.70451293819997        7.77517093964012        6.15447338069105     
   4.35716527907988        1.64977925988913        5.36887561250547     
   2.53858885453950        5.79711657120111        3.82863587832822     
   2.56376586051430        3.84016846871256        6.06668833146313     
  0.298997094818579        5.65728726941265        5.33340840493503     
   6.05464712131035        6.46490889716829        3.87459055903507     
   5.91348863527724        4.05385413964937        5.42868461273356     
   4.11120509709292        6.32450021416352        6.02695870443675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.687494210382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.965958430031637E-003  0.243144695923488       4.303335328343044E-002
  0.274894938306509      -3.328577216883013E-002 -0.289883275604252     
 -0.541629987981228       0.163453654082476      -8.804204374656074E-002
  0.167184048382439       0.198517743819406      -0.366500261569994     
  8.962346937641998E-002  0.228321731944526      -0.101886843474779     
  0.162900633936246       0.226824850402871       0.129276267133906     
 -5.754577686963541E-002  0.387909260109836       0.428206895787213     
  0.155848280599093      -3.087623695605018E-002  1.852876656840688E-002
  7.616130441372573E-002  7.533121398003445E-002 -9.578755911132544E-003
 -8.447989997811946E-002  0.102163750109296       0.172400468570211     
 -0.440934728752971       8.526875487621818E-002  5.438628223995563E-002
  0.665576421365443      -0.622555242730796      -0.355909702385033     
 -0.774809757891687      -0.514256598242933      -0.375753037259592     
  0.527341431685749       0.123298966182551      -0.657184115631716     
 -0.341007710661850      -0.344564256054758       0.577921479878163     
  0.380316780901289      -0.104143617930401       0.325008253294201     
 -0.207169309768390       5.957492708734707E-003 -0.158211906310316     
  0.197320632132389       0.141133535535568       0.114763983897827     
  0.347154469130065      -0.128307020633798       0.311674437441278     
 -0.134687911080803      -0.486685135664656      -0.284433467109941     
 -0.142791085060251       0.719222771066930       0.223226093439916     
 -0.429194399304697      -0.183125983401193      -3.870598382146573E-002
  0.317284168161618       0.276194303186772       9.268082203528498E-002
  1.468271464108651E-002 -7.093846885088773E-002 -0.165454869923363     
 -4.817980169784464E-002 -0.204512860195315      -0.191980942676495     
  0.253313484980483      -0.139321717510796      -0.514977406245906     
 -0.114283124009225      -0.486429479933325       0.343094193095865     
 -5.833778196499709E-002  0.349453215509034       3.613759261485633E-002
 -0.246691353807618       6.170788772626635E-002  0.115915825908165     
 -6.460379689492883E-003 -0.249872436792667       0.177935377603042     
  0.398326255567810      -0.305982361370348       0.140050962903960     
 -0.191933077570391      -9.174834776662105E-002 -0.255410605808558     
 -0.374898327712810       0.507556246686764       0.215585071043503     
  0.125775078284428      -0.309551591164272       0.174692782431468     
  0.651313800786788      -7.778794089939181E-002 -0.294922397396672     
  5.437422736657018E-002  0.308369915155202       0.120150512075600     
  7.650683512787988E-002 -7.759616271936676E-002  0.278987661893827     
 -0.472172032184364       1.633872459177886E-002 -0.251507128900928     
 -0.191769141997659       6.869671372469607E-002 -1.126388727094222E-002
 -9.391659853224973E-002  0.178767356980977       0.299685742313218     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.14297440777144       -6.87765661819450       -3.63265988629017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.352551194037743       -6.48745281334306       -2.69447990389128     
**************************************************
     Configuration num.    115
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.899490455669604E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06840330012190      -6.435115017042912E-002  7.793435380637212E-002
  5.177079460026313E-002   8.06515152900238       0.100291588704168     
 -3.654694275354075E-002 -4.178009375547066E-002   7.77530752534087     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.288980425454023       6.725811254801474E-002   7.61843189500888     
   4.35826526156629      -2.469479190623869E-002   7.69243079100560     
  0.341246523515467        4.09127357064949        7.62352184614018     
  9.511361385433381E-002   7.77092766685766        3.89381526220309     
   4.31096845240964        4.04103358914698        7.74985320836506     
   4.00546608749756        7.88877993774927        3.86649939691893     
  7.999201997626651E-002   3.81951823836217        3.69768183960081     
   4.11738558926160        3.81558487758440        3.79328413716649     
   2.20916362885329        1.95724944615972        1.82782679984091     
   6.30121654572381        1.91817285627975        1.87795545105654     
   2.20279963993984        5.99616956060957        1.85192828546706     
   6.19732177924733        6.00159016073626        1.93185475701242     
   2.31078478887930        1.98854746047783        5.75858697374976     
   6.22481312673034        1.92825396496587        5.78906243700622     
   2.20462435582849        5.99639303791432        5.70174481744234     
   6.20877296369039        5.92903260932800        5.78298410547858     
   2.51420127420007        1.50648567478520        7.68724430653439     
   1.91123670047799       4.101775508967523E-002   2.08976280528948     
  8.310560902863312E-002   2.27290683506347        1.38674067404200     
   5.77686095334120        2.19707159301785        7.71693894422884     
   6.54557833629629        7.82939615808470        1.49406916393602     
   4.39932551601847        1.67743388426750        2.25047379786836     
   1.70921032735075        6.13224767027435        7.63716936028829     
   2.46749629581678        3.87956704949487        1.56593246270130     
  0.303990791255729        5.77960444378311        2.21053209966763     
   6.34789356095131        5.46760476940128        7.75304944869093     
   5.98580062135825        4.14544210808391        2.24579217109160     
   4.08217881132733        6.20963361051582        1.55290416985154     
   2.08807669623146        2.37800767453675        3.76893254550767     
   1.87326235613068       0.102701595370781        5.36783303035926     
  3.179358813649372E-002   2.36393506058602        6.03499964252022     
   6.78206493724307        1.70309050980670        3.82200501156536     
   6.70384946933864        7.78905022256649        6.12904545630834     
   4.35355763299488        1.64736036136923        5.35748368734052     
   2.56426154696826        5.80506045235034        3.81910147705458     
   2.56842934520959        3.84159480161174        6.05270007311862     
  0.295891260698068        5.67227518975025        5.33350937281172     
   6.07333401835694        6.46531390529713        3.86156781017652     
   5.90543598205307        4.03650868157214        5.41998911874524     
   4.10197429240995        6.34317441965640        6.02852254237228     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.711727104805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.194487567043666E-002  0.233203922849361      -6.359820098653113E-002
  0.277795868234834      -4.169884105850651E-002 -0.273297299616888     
 -0.520737473082062       0.122978044221151      -3.512800704155487E-002
  0.204354443289048       0.234923245959898      -0.362968547244402     
  8.233279627752962E-002  0.309598782585311      -0.138991976636118     
  0.214116825591051       0.187912634214513       0.114799898763705     
 -5.666090509304723E-002  0.370488560558273       0.428963073972371     
  0.135259338013388      -4.995181997255205E-002  8.149907764141061E-002
  0.152476501454419      -1.855716600313326E-002  9.246671066420319E-002
 -0.626830445362261      -2.542069203660999E-002  3.562447546301257E-002
 -0.556974509260703      -3.438234056962169E-002  0.115009225072017     
  0.689309318206916      -0.363671101407988      -0.324209213690632     
 -0.916301039090741      -0.721268013413971      -0.535547561049699     
  0.447082988717018       0.152015230929265      -0.601169691832024     
 -0.269219917603925      -0.202668496312840       0.585497538389934     
  0.273068781239448      -0.151950151314477       0.176510970797551     
 -0.191575922296298       0.134971612400372      -0.116327172458920     
  8.559759079019866E-002  0.198348346418782       0.104233784754621     
  0.341217005522334      -3.880493170891452E-002  0.258180461256642     
 -6.478167395687801E-002 -0.598776734037735       2.490990994849391E-002
 -0.172862155468537       0.624635063168985       0.105157048596249     
  4.579005797455321E-003  1.228986894812489E-002 -0.239441385816446     
  0.265134612173458       0.209990104603721       0.186112084475524     
 -7.059032007790700E-003 -8.229056897219007E-002 -0.220393763046415     
  6.648848231171874E-002 -0.154583540782413      -0.278055627875976     
  0.192332052594725      -1.153402543448939E-002 -0.299244917827764     
 -0.148602900403810      -0.789112216344176       0.274429767495066     
  0.309815293334868       0.305420724096229      -4.845490839961820E-002
 -0.291770000596990       5.179343167595867E-002  0.115226720407484     
  7.695813512510534E-002 -6.342167327281978E-002  0.154691158721188     
  0.400469921147190      -0.264970841057917       7.834096048504124E-002
 -0.147364832941349       4.883924452070956E-002 -0.223460322585215     
 -0.411925362863321       0.408975386948816       0.321515001833341     
  0.170382055057500      -0.294885460816152       0.233714484666235     
  0.485370613987545      -0.137707704163564      -0.235672013033501     
  3.020384309790345E-002  0.356038549953220       0.173334945795889     
  0.151798992470154      -0.242090520129098       0.224250301267603     
 -0.616253835231926      -3.229414754181476E-002 -0.157952814633394     
 -0.125953967702920       0.287326114540964      -3.534983940182131E-002
  1.279580057175046E-002  8.346945492739900E-002  0.282170729685167     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.96644122945354       -5.10653004551257       -1.36022380118563     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.343722487251545       -6.09365024273336       -2.53213159312695     
**************************************************
     Configuration num.    116
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.832517375515443E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92795932836781      -0.198370219759650       0.164894657082979     
  5.195766032410665E-002   8.02777963822606       8.357314924777405E-003
 -3.697002747157473E-002 -4.226375990800077E-002   7.86531816767667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.330631337165615       8.268148549995738E-002   7.22809980767191     
   4.34481216695085      -5.144506715469373E-002   7.29748921859234     
  0.309572787682096        4.02602519399464        7.20990975512404     
  0.177510325827943        7.81256945127924        3.34003768992300     
   4.26155365644016        3.87430084307655        7.26611307409313     
   3.97580914150497        7.78277486666208        3.29148486446002     
  9.858666036443016E-002   3.87840426582567        3.20515022925812     
   4.13437480183295        3.62150508649466        3.38916441813230     
   2.19140249859629        1.86425554096691        1.37412534171786     
   6.19121202695044        1.78861110838657        1.51396394475530     
   2.25574673248904        5.88768420975799        1.32380735171578     
   6.20057132263024        5.80591223935422        1.51273349159063     
   2.24824208642137        1.89070721516480        5.31991932320528     
   6.20263307397999        1.78290752615816        5.36003865624686     
   2.29552867174635        5.91661778819014        5.27028641408519     
   6.17636007583299        5.80038254484110        5.39668563444267     
   2.49751805645697        1.40753294237212        7.15736745155599     
   1.89132617574016      -2.201092606750123E-002   1.70355527301480     
  0.165071970705833        2.26231860131449       0.974772584218742     
   5.76467772620043        2.07983548712193        7.39758645806462     
   6.55068658275921        7.67722609762082        1.08979534934824     
   4.31467664023020        1.51850554235859        1.84215346308838     
   1.79189086183883        5.99504495824262        7.17756768413141     
   2.53208796234393        3.74031493170136        1.02961952706870     
  0.386974840171990        5.59012179097139        1.57839208352755     
   6.26475259512037        5.28250358838649        7.41906423902038     
   6.03631064553647        3.89216277996515        1.87990216075858     
   4.08392919566610        6.28105196797050        1.16719748591481     
   2.08804522303442        2.24865988237194        3.32434588710442     
   1.92662381338073      -1.284437767316695E-002   4.91483547725149     
  0.181944069039771        2.15377230803707        5.62994462621717     
   6.62440861315030        1.56022542410465        3.43922910639510     
   6.56594051430446        7.65191554139829        5.70947610760756     
   4.25203426131028        1.51942948127186        5.00312587228401     
   2.63317596178361        5.63084582830804        3.38865986606526     
   2.58052151759261        3.73824845818599        5.59151635461579     
  0.354523031795800        5.58847248258384        4.91099682425223     
   6.01020105461994        6.18534507347142        3.39416013582025     
   5.81242509529973        3.91600667026836        5.03094670990211     
   4.16177374192411        6.28522252711401        5.72199120542020     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.373304660308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.697736412757640E-002 -0.362621197981855      -0.232984415603424     
  0.415362297218616      -0.511322171910307       5.432833809608926E-002
 -0.125975728275213       0.226128427660087      -7.919473972050815E-002
 -0.329508842608755      -0.188124225037593       0.109699695461810     
  9.324567026122445E-002  0.566045429542001       7.819785678922586E-002
  0.560683674679462      -0.645240451194778       0.884410285907113     
  0.484328952884194       5.408694989768561E-002  0.514367447187294     
 -0.347112412721056       0.462749240445563      -0.102889615554700     
  0.316148350846611       0.433206725911050      -0.221684428831698     
  0.363089680654303      -9.821704716391966E-002 -0.617766010826076     
 -0.227602253255754      -0.171570858606360       0.260123697487169     
 -4.847100174414861E-002 -0.213649568718528      -0.781494125415603     
 -0.375215515472076      -0.570347132785304       -1.14360908917303     
 -0.425478145888190      -0.143850591879478       0.435864200233988     
 -0.770761070145599      -0.434355007116176       0.454692956243509     
  1.941020352341593E-002 -0.347352320914228      -6.305316703929006E-002
 -0.293711751882489       0.121256031510357        1.59662485803469     
 -8.151840810045202E-002  4.036510044611147E-002 -0.406144338194078     
 -8.963023906811013E-004 -0.308796089279877       3.011248437478966E-002
  0.121477312793459      -0.545743031929866      -0.253077797951712     
 -4.917784928271805E-003  0.351087251369751       0.124874963264729     
  4.265131881250660E-002  0.468144590017863      -0.701766470443483     
  8.273475528129140E-002  0.549772013028618       0.441524870887908     
  1.884659995960178E-002  0.115013096651749       0.100923254700714     
 -6.852138910000474E-002  0.200330127244964       0.106583046523566     
  0.398361106670508       8.687434891962825E-002 -9.199348881084762E-002
 -0.497153347954645      -1.456098458905480E-002 -7.765035920521457E-002
  0.479484445686846      -0.200805369469159      -0.393319080583771     
 -0.622708502268534       0.201004267447695       0.108820367445372     
 -0.259708722637772      -1.676431251734981E-002  4.870406445926495E-002
 -0.174494448059973       0.202380766966156      -6.140969787555411E-002
  0.177195833486933      -7.523520510624329E-002 -0.159247865915985     
  0.111356740450655       0.342358846807050       0.290951700822275     
  0.917397063182559       0.121413726646872       0.105852564220956     
  0.161226405439064      -2.818224021694073E-002 -0.577535401647287     
 -3.739367358629581E-002  0.328046389698404       0.141122932109239     
 -6.282871350706276E-002  9.068023360458298E-002  3.949338375583318E-002
 -3.023970275767484E-002  0.523374630240164       0.138466885397955     
  0.419575789754061      -7.135761342106375E-002  0.342163342000707     
 -0.330360540831834      -0.511199546837598      -0.422204640997860     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.1374257418245        7.89435108324105        8.34735003670233     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0906282781157       0.141968845158173       -10.6996057988357     
**************************************************
     Configuration num.    117
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.832517375515443E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92809138263584      -0.193663454322486       0.171753063625416     
  5.193760614946060E-002   8.02817219934720       1.320061889847364E-002
 -3.697694096193815E-002 -4.227166333997110E-002   7.86678900243326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.336408328713891       8.182019027106584E-002   7.22303746289948     
   4.34447961406415      -4.862382246234941E-002   7.30063960868056     
  0.304617780905167        4.02171291482044        7.21135208143259     
  0.177924581276143        7.80467123342672        3.34548693178294     
   4.25758891796768        3.88148077219144        7.27236189318435     
   3.97894972562226        7.79257438007874        3.29673814488909     
  9.870312115457308E-002   3.88265799312843        3.20902570646612     
   4.13266275085719        3.62145150925631        3.39714251555308     
   2.19129527569061        1.87057531159433        1.37875638793131     
   6.19277026273275        1.78881459393455        1.52208552722771     
   2.24884999322701        5.89036540059234        1.33139580705601     
   6.19722800218207        5.81477358599479        1.52158224822306     
   2.24630162933181        1.88307632741798        5.32778258571373     
   6.20131245546110        1.78706538213741        5.36874428397810     
   2.29870260332481        5.91321522763256        5.28463552927625     
   6.17474526036350        5.78940834495280        5.39844982895516     
   2.48610078610592        1.41137613500459        7.15073697025976     
   1.89277077034733      -8.111765641129301E-003   1.69217881683191     
  0.168493340484191        2.25159264021329       0.964770786615131     
   5.75963191374633        2.09472841860028        7.38853601871760     
   6.55953823595086        7.68769981625844        1.12641363962625     
   4.31053865179629        1.51864218715993        1.84212791761988     
   1.80420813677494        5.99875938091607        7.19471666115747     
   2.53463524487820        3.71946151907212        1.03215750213030     
  0.400069749419172        5.55848757111936        1.58505467671010     
   6.26294994776720        5.28710971243619        7.41578495445168     
   6.04013794408784        3.88866623168832        1.90613287024142     
   4.08240055115238        6.29305304323426        1.17071095078434     
   2.08652016846115        2.23071950806341        3.32052040886158     
   1.89667770479958      -9.036909304446797E-003   4.89459892963110     
  0.185932663327231        2.16817348387639        5.62272754426418     
   6.63014552348345        1.56955940866311        3.41888319134279     
   6.56873460810785        7.66202068557608        5.71111458485133     
   4.26327410439041        1.52049789742122        5.01001963078930     
   2.63315506491732        5.65757242756190        3.38387633236948     
   2.57091426463751        3.73521608424003        5.59588391376498     
  0.343173248598099        5.60889595985290        4.92192583786566     
   6.01252716223154        6.19483471065708        3.41986182182530     
   5.82026820715524        3.90018041352839        5.02930725741806     
   4.17889648522347        6.30641464881224        5.73334398657992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.340801376282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157355774736712      -0.335417829508985      -0.206372322414254     
  0.430810134676185      -0.421236026195006       0.108507225021508     
 -9.266924068497857E-002  0.198625618020742      -5.723316671214396E-002
 -0.363238558760266      -6.893519568921316E-002  3.103208436736430E-002
  6.792387554220025E-002  0.528071815660207       0.101716001105467     
  0.494592060120907      -0.680862521515331       0.892876403661660     
  0.472487784204638      -0.136240847160419       0.601802362466698     
 -0.386619525738468       0.407106664046081      -0.159829880124333     
  0.243365914923926       0.201845398540099      -0.283652115657916     
  0.356631670487903      -4.937862765400212E-002 -0.788524288058897     
  6.484641525871852E-002 -0.127559869231362       0.244380570839208     
 -3.241922128628607E-002 -0.316287052708774      -0.646863479852567     
 -0.407923215649009      -0.458649572162597       -1.42780651170711     
 -0.262097368547495      -0.201130907065266       0.217884550882950     
 -0.749493650058360      -0.284524673273590       0.285347244778071     
  0.118276570689241      -3.446978280331657E-002  9.343418845285091E-003
 -0.206260013819803       1.266909932856928E-002   1.63932570231300     
 -0.126098953091335      -0.108851200986499      -0.392036928866848     
 -4.417040706570236E-002 -0.230105785694253      -1.989083325529042E-002
  0.163775009021548      -0.589228117916026      -1.303263283117485E-002
 -9.334958470862742E-003  0.229224327340199      -2.816931892098586E-002
  0.114209211787912       0.524668224280210      -0.725751365054349     
  4.174261798584132E-002  0.496855290558384       0.387624681538162     
  9.735875219091319E-002  0.404723962994387       8.342442046706269E-002
 -0.268460541308724       0.343925421298225       2.259407803309056E-002
  0.401744503114886       8.479363665869327E-002  2.469450212018543E-002
 -0.527674292979998       0.171570032758324      -0.232380265921994     
  0.445961752909400      -0.267465791408300      -0.370990419429549     
 -0.539336139597201       0.345852198143269       0.304336760947503     
 -7.128667275057751E-003 -3.509517204782638E-002  0.306009024083406     
 -0.290226590604937       0.150246550847558      -4.558884222146891E-002
  0.146664672656904      -0.107496181276867       0.212613488939531     
  9.964500456680399E-002  0.248314054857242       0.352013352724798     
  0.728274964383637       0.105877151959149       7.728864772506908E-002
  0.146801252259529      -0.167128388052082      -0.429042341594388     
  3.998234047773477E-002  0.399125375096732       0.119847216378214     
  0.103268516603534      -3.936761916510250E-002  4.740743193014774E-002
 -6.058311434584002E-002  0.403868923039451      -6.876043938331972E-002
  0.371428084924352       8.136107337116155E-002  0.359967108350770     
 -0.615915784294484      -0.671251086097858      -0.513668758129455     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.0038821506552        8.53543104218778        7.98569844395960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.76279589158853       -1.01046415528858       -11.0006733407534     
**************************************************
     Configuration num.    118
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.832517375515443E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01488149127881      -9.894475502038831E-002 -6.102701547139794E-002
  5.216166475087811E-002   8.09951833541278       6.422464689086885E-002
 -3.660706795580548E-002 -4.184882827570745E-002   7.78809907237150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.233293187281079       3.549824758910596E-002   7.06195364120762     
   4.23553453735188        7.98723915239923        7.02908968437528     
  0.317878919804614        4.01734020389945        7.04349817828017     
  0.103406039812018        7.85615292793076        3.17320635466108     
   4.37759903450918        3.93684976602193        6.98343435705981     
   4.09254500452360        7.83085736881830        3.20344242624226     
   7.97638334657884        3.79701763641942        3.06755531125318     
   4.00743042735044        3.67376892624972        3.09618166116467     
   2.10315175987932        1.91699461605605        1.16565410240253     
   6.14211152633423        1.88127740645504        1.16491001378796     
   2.22128122659729        5.95681033057265        1.19922584294127     
   6.15848318562712        5.93153711908910        1.12888634024822     
   2.05319608735358        1.86625859842778        5.09123669486318     
   6.16383629353864        1.77884492247984        4.99360656072818     
   2.16238036322387        5.92253477885966        5.08779511890056     
   6.15989821691568        5.92481894618156        5.03798272747912     
   2.35240320242254        1.41549695887663        6.98551396958388     
   1.82650359345108       1.990613300813379E-002   1.43298281322657     
  7.163527150301478E-002   2.20523491305447       0.853779467413969     
   5.62156328535367        2.00829469762226        6.99094351400156     
   6.51487869916231        7.80408832126738       0.771731707952844     
   4.21598282912586        1.51909624728810        1.65612805270915     
   1.73340487187678        6.19192627318820        7.02121826132043     
   2.57688314620937        3.76967845616690       0.806252389170025     
  0.305602984396343        5.79546746539686        1.55333396508179     
   6.44530759680244        5.47494266025695        6.95385330482531     
   5.86587203024038        4.03575635626518        1.49312300365057     
   4.13057915107090        6.21624807212215       0.891613577623960     
   1.84636858289888        2.38841867343013        3.18718160215417     
   1.86319103259696      -2.691281529344111E-002   4.72140891510106     
  7.938315698202244E-003   2.15360471695853        5.53251267679537     
   6.67911326888330        1.72479271155617        3.01939839399140     
   6.42686687354941        7.77855305957938        5.36323418222694     
   4.24320302027755        1.58762091361374        4.73491545345911     
   2.62011033327634        5.69979731420425        3.13350197626110     
   2.29252767328191        3.77478975547454        5.54424588568618     
  0.301473256137722        5.68782330562237        4.74315329800922     
   6.00954947787651        6.36893274699746        3.08660856166789     
   5.87567435757575        3.99517407987425        4.68296240640398     
   4.04571443949935        6.21359305742702        5.37519067898930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.616714684387     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273258537610258      -0.388583160937308      -0.276820186280857     
  0.315534408298123      -6.303334201206297E-002  6.154386799460725E-002
  0.302089901359177       0.376903643969276      -0.177627754334325     
  0.105225377309347      -0.282504050330328      -0.152814265407374     
 -0.969382990533464       0.668156596846783      -0.248894503186008     
 -0.463778004806525      -0.396467956036498       4.877956408321937E-002
  0.118036778372406       0.484817743826202       0.229490824208002     
  0.120822606728245       0.221569715634829       0.157076943544894     
  0.667026872712688      -0.161703473037957       0.173489551359280     
  2.125436475394452E-002 -0.510565379169590      -0.448768549523064     
 -0.170175978992505       3.744612651763198E-002 -0.120449883457608     
  0.561186198286300       0.147922802856664       8.450649295943549E-002
  0.515904874183240       0.539352187985419      -3.291421673292573E-002
 -0.322334869756213       0.369890723516446       0.563025177634106     
  4.382345692999738E-002 -8.107042367181078E-002 -2.439786629627787E-002
  0.186134914123382      -0.715090163407054      -0.110098734974091     
 -1.109483286862322E-002 -9.976831161151906E-002  0.272169194330377     
  2.013244295343019E-002 -9.928145388144495E-003  0.287775162488489     
 -0.371984440724164       0.339688061383647      -0.205487706046002     
  0.364805746372944      -0.230823507652277       0.514693623840213     
 -0.388249720573669       0.230211885144779       0.375701776800596     
  0.487492519376307       0.582755426758945      -0.647368381962536     
  0.185858192888420      -6.489134988990998E-002  0.463702550091781     
 -0.397350643553284       0.150843661491554       0.321682153726066     
 -2.647550434538620E-002 -0.565324427080174      -2.356553959275315E-002
 -0.281913937899934      -0.343825560677788       0.261974525755942     
  4.040397657097028E-002 -0.274774275100961      -0.272733620255738     
 -0.368820872505265       0.252506645076580      -0.336377528582952     
  0.103610652628185      -0.121285554372344      -0.335710938508226     
 -9.974233773543907E-002  1.962682236890107E-002 -0.218220383905953     
 -0.274713368153389      -0.152271035408144      -0.320593848917759     
 -0.288811691679371      -0.531860904232321       0.528257155397331     
  0.112942296486072       0.600863558693033       2.804378147110990E-003
  5.310172691685248E-002  6.301593681518078E-002 -0.345799960515226     
  5.197779596740117E-002 -4.738499738618537E-002 -3.873530464675692E-002
  0.531107664326286      -1.230398984610508E-002 -0.316746459652121     
 -0.442757263309041      -9.672412262042811E-003 -0.144513499975589     
  8.116192691753178E-002  9.758238485190111E-002  0.176422050338704     
 -9.027144842682033E-003 -6.221642329106717E-002  8.828349847616590E-002
  0.242677881559600      -5.219971291392584E-002  0.294856659149274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.53352006871632       -12.6959019028355       -2.09570614799614     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.11171684168799      -0.724800324328416        7.02793539346329     
**************************************************
     Configuration num.    119
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.832517375515443E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01074619570464      -0.102488699970842      -5.730947145722112E-002
  5.218774391124346E-002   8.10441037105543       6.542642539096646E-002
 -3.660232194261440E-002 -4.184340268161416E-002   7.78708936514752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.228190703613652       3.581812118204181E-002   7.05766155968395     
   4.23669722008504        7.98877541191398        7.03035683857042     
  0.312876944830036        4.01802854214925        7.04165195647780     
  0.103213130942090        7.86295996441348        3.17271114307944     
   4.36806283187526        3.93078976940840        6.98823938305326     
   4.09593766763057        7.83851810368773        3.20447935787437     
   7.96863621964576        3.79185315975406        3.07925309210654     
   4.00425574309821        3.67334240627008        3.09240890662045     
   2.10485364902087        1.90398614861927        1.17667533605852     
   6.14323664706771        1.87746511686756        1.16137797758259     
   2.22741491032458        5.95598174905528        1.19207140723843     
   6.14932733992179        5.93182022061923        1.13464858933689     
   2.03639086466579        1.87006507655358        5.08997202778422     
   6.15198587722639        1.76846753979872        4.99840979643534     
   2.14839392614266        5.91426904731723        5.09625902781252     
   6.16398130989642        5.93458020712559        5.03531956408579     
   2.34328288096429        1.43009265030264        6.98624369019346     
   1.80448731078034       2.543130069388257E-002   1.42763481013505     
  6.297242893656570E-002   2.21331081507827       0.847024353324709     
   5.61596169252330        2.01053717690035        6.99759006948364     
   6.49986714236009        7.80256937654709       0.758588175929393     
   4.20332199642749        1.51879645258072        1.67308812881642     
   1.74250823998634        6.19286862414042        7.02151923964866     
   2.53705459097931        3.77458810266745       0.813979003734408     
  0.304281316875478        5.78687363068410        1.53491533821276     
   6.45522107520360        5.46547637502391        6.95186739767980     
   5.85034658428527        4.04676405031299        1.49493109152034     
   4.12965456557310        6.23141294426573       0.893791867497652     
   1.85873903724542        2.38642699324686        3.16355315138114     
   1.88133424557422      -2.697412923668693E-002   4.69499730153422     
  8.150776139532794E-003   2.13899605204612        5.53234653696422     
   6.66592203163645        1.72517911125086        3.02185370077863     
   6.44450696776340        7.78643657712511        5.34495433920965     
   4.25762857171572        1.58806855629426        4.73124520703421     
   2.59709249066047        5.70557597956890        3.14569262134488     
   2.29245060155512        3.79466140393074        5.52919395850898     
  0.303114171372174        5.68549528646366        4.74606714082445     
   6.01763649476479        6.36371641145381        3.07905269846798     
   5.86937345056205        4.01479056744749        4.70213114628997     
   4.03301822297979        6.22155344428772        5.36159466979943     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.590041684278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.192322192083077      -0.431378051565583      -0.229392442402763     
  0.168515916223970      -8.512715479168478E-002 -2.709898594363087E-002
  0.325449288272520       0.381669418107466      -7.584686002213753E-002
  0.151477689917871      -0.343800236596683      -0.177032900456720     
 -0.958711398573980       0.753151915122970      -0.323677708093141     
 -0.561568771312246      -0.555017980610292       0.135887606039116     
  0.183502851100675       0.572888748791710       6.075226138658469E-002
  6.145957047470898E-002  0.312261001229930       0.259302390622188     
  0.514123349258354       0.148324724229423      -3.058615265982492E-002
 -8.691916813800246E-002 -0.471006626509234      -0.345092708110883     
 -0.433877732470505      -7.884323937688877E-003  6.758410854394502E-002
  0.697102754093341       0.135381025494442      -8.174027531241197E-002
  0.687479584927657       0.514651956731013      -0.180116087918097     
 -8.243581045037277E-002  0.487049613063163       0.519183422348925     
  0.353530219614243       8.657378040719384E-002 -0.194845977897642     
  7.426444282725125E-002 -0.874963014429649      -4.034303459626878E-002
  9.436610777336105E-002 -0.194033539186377       0.285658010004820     
  7.864633154957040E-002 -0.157134432979302       0.276502439046761     
 -0.368907463301799       0.250580658556450      -0.146622556993357     
  0.342782285569289      -0.275881041461000       0.443347108140466     
 -0.380186236982749       0.274007073855280       0.397722498358898     
  0.596540514174772       0.641475947926388      -0.812699313483044     
  0.144530192342570       2.090193059874884E-002  0.422783423267632     
 -0.145760493597793       0.110129335315653       0.242774601925661     
 -1.737235577679756E-002 -0.522569702202792       4.705772092898192E-002
 -0.428294549327433      -0.205226625443927       0.307783141472090     
  2.813358580697799E-002 -0.407755909194042      -0.260016358467786     
 -0.373592549876560       0.212541276545222      -0.329089712097549     
 -2.875216500381160E-002 -0.114550215251280      -5.644862950309336E-002
 -0.189660213923793       9.194136820094932E-002 -7.542436121655659E-002
 -0.354024890009054      -8.760939563069525E-002 -0.365538993257768     
 -0.232366204414641      -0.505590246980655       0.526478208812547     
  3.874119390003756E-002  0.565599043899925       7.085225693385505E-002
 -0.141926727264977       6.491902923580790E-002 -0.287573174577714     
  0.149725680820807      -8.492191138219564E-002 -0.241366020482918     
  0.484766776793146      -0.242336931198309      -0.297678685379268     
 -0.615021813735759      -1.402032796053007E-003 -0.145540050484643     
  4.548937814221282E-002  0.163413782220586       0.268009417729243     
 -1.785313758634785E-002 -0.238982727057552      -1.833682646257406E-002
  0.408433142770897       5.777488882295204E-003  0.430319121437456     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34339216097434       -12.3591022445466       -1.65138363024945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.60809681678684       -1.01051655153936        6.62714554953326     
**************************************************
     Configuration num.    120
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.832517375515443E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00644616571478      -0.106314333233335      -5.319615702318584E-002
  5.221121221704177E-002   8.10879586082758       6.648458005442817E-002
 -3.659673628209256E-002 -4.183701721122327E-002   7.78590102420748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.222264945017407       3.551632163904637E-002   7.05281000238591     
   4.23816289073614        7.98972245983449        7.03119630172993     
  0.308688759021273        4.01904212345591        7.03947437333702     
  0.103053680864793        7.86889257569968        3.17131601704995     
   4.35669462512066        3.92589310472358        6.99160647492794     
   4.09781462279659        7.84477424811503        3.20571694933738     
   7.96098435681439        3.78732059236372        3.09118778773346     
   4.00073627999819        3.67352985897338        3.08881339465103     
   2.10830024731279        1.89218741341657        1.18805269456817     
   6.14392159436577        1.87097054094040        1.15598908922362     
   2.23101611862833        5.95377633971416        1.18451623648046     
   6.14268360616403        5.93231638636813        1.14046806032090     
   2.02216411675533        1.87551177240919        5.08740789403533     
   6.13933364078448        1.75927786603664        5.00448192506367     
   2.13626970189790        5.90591879828646        5.10358316505148     
   6.16774432987240        5.94072011169525        5.03272434376075     
   2.33332618948528        1.44237502160883        6.98909993810511     
   1.78169033196050       2.779464563398102E-002   1.42710447677124     
  5.143837631825784E-002   2.22642997315189       0.838885239646769     
   5.61632028961298        2.01063686819197        7.01272067256371     
   6.47787564826049        7.80243005896496       0.753504174484444     
   4.19770564681825        1.52889904292786        1.67713460982171     
   1.75408471749330        6.19303487417462        7.02705163244984     
   2.49518923686587        3.78064479160036       0.823794531832544     
  0.303294742848004        5.77045483435311        1.51556088997271     
   6.45768609460085        5.45131272001864        6.95343057231079     
   5.83474007980851        4.04950547821701        1.49306373951073     
   4.12157137622046        6.24670596410940       0.890574219635512     
   1.87166921197980        2.38294817051320        3.13970111138019     
   1.89601867574250      -2.627741254538139E-002   4.66683168620284     
  3.523457786956987E-003   2.12324828980389        5.52692620675534     
   6.64966859258609        1.71815836618545        3.03140826745275     
   6.45973759140763        7.79874946786117        5.32636179593608     
   4.27007531263411        1.59133350881176        4.72329528241836     
   2.57834191176552        5.70990195226813        3.15516357372651     
   2.30048841506919        3.81165766324534        5.50960846934329     
  0.297069170444813        5.68531130857103        4.74680648694247     
   6.02541071806991        6.35855515600587        3.07383753402194     
   5.86387512116480        4.03037030295195        4.72179477434266     
   4.02473329474306        6.22956216420342        5.35560992382057     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.578441411970     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.121508776176274      -0.428052131823288      -0.162171841309246     
  4.653513786245043E-002 -7.909187613597775E-002 -6.526817036949942E-002
  0.320512048711223       0.348860864378625       4.095695576807511E-002
  0.168964551162015      -0.362815606861070      -0.168375024059186     
 -0.898687559610384       0.783848128385054      -0.330635340153377     
 -0.613586807733642      -0.608484789996128       0.149396374268000     
  0.214326673192927       0.574547955560009      -0.121352632794903     
  4.395329669078179E-002  0.367309733121139       0.326936400950380     
  0.340621450656536       0.424407799539222      -0.254731772924127     
 -0.166701430625524      -0.393609867040596      -0.124432627835695     
 -0.656942586302816      -4.752490600608749E-002  0.256828702788929     
  0.737328591636620       3.306096740483689E-002 -0.215894621512295     
  0.829925319475391       0.429624433044655      -0.296218375163730     
  0.165685267985065       0.594804874034929       0.476864740633706     
  0.611254960331715       0.265441447178216      -0.338113158220169     
 -2.093940107659091E-002 -0.927697415177735       6.143313157501872E-002
  0.163767494671287      -0.261028470536447       0.252656016285474     
  0.146691398850538      -0.259117175084765       0.238915698481446     
 -0.326875838876829       0.130611007827659      -8.403494541435999E-002
  0.271301905379488      -0.288812034997798       0.215311465439982     
 -0.291919405495180       0.297814532702740       0.362726431304671     
  0.621160490477392       0.566782711681489      -0.848741902049175     
  6.088327582438700E-002  9.701974020582789E-002  0.276039826332129     
  9.199013401231111E-002  6.594552755168501E-002  0.144500271550129     
 -2.675877650387045E-002 -0.454211329266837       0.111355498258162     
 -0.521273285067408      -3.549687524425865E-002  0.316336507389443     
  2.473184943611013E-002 -0.418455696717574      -0.216485125840113     
 -0.292116698278191       0.161901356617024      -0.277556686079190     
 -0.158057849825442      -9.455378953293268E-002  0.229965664324364     
 -0.245281375389641       0.145613781951470       8.305352177447176E-002
 -0.344326232553109       1.056909293539782E-002 -0.352823919624465     
 -0.165073080433799      -0.435324168518201       0.412076828031773     
 -3.625446564271827E-002  0.404762153805828       0.159344003692734     
 -0.351682551160452       4.554669729800136E-002 -0.208978933845710     
  0.221994602955577      -9.969938864045223E-002 -0.371497492168815     
  0.387405744589407      -0.425901445686483      -0.254379112721656     
 -0.643039700971455       5.469463350894010E-003 -0.101454325807790     
 -1.958208322027117E-002  0.197457392578892       0.330558188548225     
 -3.221267748068338E-002 -0.383833319298856      -0.121657502573251     
  0.487681885788744       4.037045707992984E-002  0.479001414352294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.157615714398182       -13.0229452864940       -1.24573306846084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.11517957792884       -1.29475469415198        6.36954268514983     
**************************************************
     Configuration num.    121
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.814097455853377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06960947807885      -0.137355327652396       4.588166082716444E-002
  5.165780759244910E-002   8.01792400790962       5.894413602707789E-002
 -3.688688126822776E-002 -4.216870801061345E-002   7.84762893714930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69511962326788        7.81584417653933        6.50647388023265     
   3.77064573144348        7.78945441969588        6.62412314938182     
   7.80473099850151        3.67581985235178        6.50610416823274     
   7.54771777992401        7.47710830481793        2.46891008844433     
   3.68020390455369        3.81293000583376        6.48668854355194     
   3.47896787177509        7.66705190759831        2.70537620523059     
   7.57571131186914        3.53190037776148        2.52876525277414     
   3.50090399036346        3.51888020151426        2.59959052681974     
   1.52264085023430        1.68538095465481       0.635487793594199     
   5.63831255737902        1.63729172911433       0.619563080677004     
   1.60330227148733        5.82118383904610       0.613557492186977     
   5.62843448663588        5.64667368101963       0.615056864815182     
   1.58525222346823        1.69874618829708        4.55471861930751     
   5.60319831790487        1.67488509591416        4.54876150892817     
   1.52537296872658        5.73724312199430        4.55593142662303     
   5.64031622024385        5.62734243535992        4.53630190646040     
   1.75113788542700        1.23527514668745        6.46879927089178     
   1.29727784672139        7.84664266359666        1.02738644085558     
   7.53301012190447        1.82952416746924       0.253106578897658     
   5.22459385572888        1.78933709623911        6.50348472879184     
   5.92563035283808        7.52589933558515       0.292222460171151     
   3.69461858478103        1.33956352494220       0.955268100562226     
   1.02603010920938        6.00819671756613        6.47380844527307     
   1.82111670498228        3.58442741485969       0.253165869493895     
   7.75719887469477        5.33030095061812       0.849449029249969     
   5.81087051880386        5.10693935618395        6.51558391099087     
   5.28477051624337        3.77844711657836       0.965698809470260     
   3.55300332863666        6.01564524433961       0.236530429796752     
   1.39594677186880        2.14834481418509        2.59253143456030     
   1.34695822450559        7.83263194624438        4.15430544366664     
   7.50290178853471        1.89830793645931        4.84217468152617     
   6.11514075598470        1.44110417156119        2.49984531236947     
   5.78515812626827        7.59803754413385        4.93049323772090     
   3.69670276186081        1.45532376793277        4.14216826658987     
   2.08384821570786        5.45561700354166        2.56172931642645     
   1.75331513256928        3.56305583184714        4.96087219865359     
   7.75313603960832        5.38318732988175        4.14794346645859     
   5.43895895692111        6.08851367426574        2.55493449360818     
   5.44764986123034        3.70903068208705        4.11338878283902     
   3.36007320877052        5.88961844866317        4.91802239803056     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.498476837318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154849051090324      -0.216696193063090      -0.342980163228420     
 -1.178052839695005E-002 -0.148598899861155      -0.579332245192768     
 -8.635703395146670E-002  0.191137937182247       0.133969412771773     
 -0.372691693620919      -6.339003483621652E-002   1.18978236056395     
 -0.161893630787674       2.227559495185489E-002  0.394428615492899     
  5.565852953596274E-003 -0.821646590133537      -0.217301065073009     
 -0.404127770068810       6.752692338257291E-002  0.367143038750854     
  0.231208107059028       0.323397865135129      -0.416535774612329     
  0.729399513014070       0.839459469964330      -0.600733194692743     
 -0.494486067830103       0.215304301552238      -0.163010408941293     
  0.251070505143225      -0.939435379158652      -0.476063781080715     
 -0.127991939143466      -0.254934335524552       9.194501032061472E-003
 -0.544738387616759      -0.364935236164909      -0.440709391230335     
  0.427117874339230      -0.215632975110405      -0.649407819267991     
  0.181182882824252       6.131707600083743E-002 -0.483234434449565     
 -3.206303339678711E-002  0.248918459727777      -8.281029985240999E-002
  5.615245186366899E-002 -0.199056118491378       0.269776109088778     
  0.376677186193921      -0.157990103518007      -0.321528702248770     
  0.115205892173412       0.220582774155348       3.771991637553092E-002
 -0.457075206137719       0.476135663711215       0.366259415922457     
  0.292016614248643       0.117509159065876      -0.126662337394555     
  0.195334812124236       0.138629685418568      -8.588627314865685E-002
  0.328116081457334      -0.171078191762015       0.251364336668935     
  0.187358480647215       7.313548321301891E-002  1.470208989624429E-002
  5.981446533076238E-003  2.640784263210617E-002  0.767218257844917     
 -0.138535904818011       0.216599945909365      -0.436362701204743     
  7.862789220042581E-002 -0.206705720150928      -9.682807066008367E-002
 -0.647744646024557      -0.224923228169860       9.850689501898779E-002
 -0.104157242103029       0.130770843914773      -0.102537132553170     
 -5.978565932364182E-002  0.227383262909368       2.302896770577700E-002
 -2.107167456380485E-002 -0.257551685472568       0.231372501516323     
 -0.171118596315305      -9.532205028103680E-002  0.365916245438364     
  0.106772884291744      -0.672059083620618      -8.564699393270496E-002
  7.557572506744768E-002  0.317962062010859       0.361395006919181     
 -0.390196149971192       0.145640787528530      -3.784977580323666E-002
  0.370250241365190       0.446118118793140      -8.417677048742379E-002
 -0.331993491870766      -0.116522029549902      -0.107155319029090     
 -0.204154969082256       0.215513102429898       0.426785300214709     
 -0.393407868771595       0.335593000955377       0.266402708585881     
   1.26385556614282       7.365511111807498E-002  0.336323673192367     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3118322002982       -8.52084579260864       -15.2941759819950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.97841156982083       -2.77238416557124       -5.66552991699548     
**************************************************
     Configuration num.    122
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.814097455853377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06650968993123      -0.137068048903358       5.193880384171773E-002
  5.164048910926004E-002   8.01593668764738       5.989716427910310E-002
 -3.688491892192817E-002 -4.216646467619876E-002   7.84721145090938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69148294248369        7.81681227678687        6.50841680605063     
   3.77021213019871        7.78681510447125        6.62861739139066     
   7.79964573554444        3.66941849746953        6.50849069704534     
   7.54477606822010        7.47213571247254        2.47441414529826     
   3.67311894787246        3.81579985443055        6.49289346785026     
   3.47223910531316        7.66158194331754        2.71397501997208     
   7.56892314053905        3.52640898811642        2.53322004843906     
   3.49890237743112        3.52246160245087        2.59915263727269     
   1.51147041283611        1.69295493659784       0.631432043337797     
   5.64263991417661        1.64317370580426       0.621512395610220     
   1.60055294616608        5.81442201767646       0.602080555869558     
   5.61984919851851        5.64359370622252       0.621482846558511     
   1.58231224427106        1.70795006655012        4.55122733315718     
   5.60593202358497        1.67425485670381        4.54548253314723     
   1.52477428477666        5.74064726777318        4.54864566423807     
   5.63980017999463        5.62843404151635        4.53609432720559     
   1.77479134094457        1.22004273439917        6.47222997527847     
   1.29105599926102        7.86215208490164        1.03892089589946     
   7.52076198248869        1.83010564549800       0.249398513609565     
   5.22712320117416        1.77475103998475        6.49835619472948     
   5.92855022434418        7.52636458804570       0.294586403842638     
   3.66823192247136        1.35477439126820       0.970743580523630     
   1.01675009847808        6.00882456545470        6.48404437447335     
   1.81370449511242        3.58461249223061       0.257125470901705     
   7.72960697812409        5.32904797849788       0.849198111825892     
   5.81693794433094        5.10431594687327        6.52786327636318     
   5.28434326666770        3.78298091205124       0.945521304538429     
   3.52993090529884        6.01851540273042       0.236879243365673     
   1.42567309779509        2.15450090403948        2.58124788260566     
   1.33436480313800        7.84585524365717        4.15100884442822     
   7.51177177108873        1.89147466844446        4.83766246912673     
   6.12196014253751        1.43783431296239        2.49653571836254     
   5.76975345383994        7.59463999561997        4.93257200753495     
   3.69533953209076        1.44592429983931        4.16552948128868     
   2.07350686713809        5.43702588004408        2.57020433706202     
   1.74414332073745        3.57667085407868        4.97513549920909     
   7.74491619926499        5.39343864505065        4.15515345254922     
   5.42445207972990        6.11546054511134        2.55313187742968     
   5.47461373889772        3.69019692995624        4.11978268883734     
   3.35832535334539        5.85844745845277        4.93969274082229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.460370098845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184350139606678      -0.288795169735679      -0.317679463333703     
  4.696831569594002E-002 -7.635549717540036E-002 -0.592353642596622     
 -0.166351871519561       0.333210296723400       0.140960445200260     
 -0.398584666550432      -8.690599721046696E-002   1.14906690884991     
 -9.062531425682181E-002 -4.988755081989506E-002  0.372581935546145     
 -5.905422700300213E-003 -0.612624606262007      -0.317894724018243     
 -0.281910530273381       0.141657424693254       0.362972854838926     
  0.272323443502954       0.203758082942026      -0.403448204673063     
  0.901540068330148       0.741168302429528      -0.566482430289721     
 -0.846630892736859       9.253584259246303E-002 -0.218653172891607     
 -4.066530374469805E-002 -0.834984246545279      -0.298030391193893     
 -3.009907947160645E-002 -2.930291087657299E-002 -0.123864419168785     
 -0.467736664915118      -0.383659902058552      -0.337168383145338     
  0.369344812375865      -0.322278463646371      -0.554308334734544     
  8.626259930096274E-002 -6.404900663744908E-003 -0.267978792851392     
 -3.223855699489490E-002  0.174099285378126       2.448413428564478E-002
 -0.141806139154599      -3.973610838761489E-002  0.190848168660746     
  0.373597615784623      -0.379327834223726      -0.372317129434958     
  0.326436401631959       0.254070966944205       4.153009534392661E-002
 -0.427168318271648       0.550973472860717       0.454375200862122     
  0.206735114167691       8.575520097685498E-002 -0.125359625725947     
  0.534093522772931       0.107766965655074      -0.127160624287000     
  0.366545419749011      -0.156603842233422       5.856632266406666E-002
  0.156879023766030       0.129554573027988      -5.254393411664844E-002
  0.258134689531350       3.812097819781573E-003  0.840343409212099     
 -0.234088065584962       0.248348947975878      -0.546504592910960     
 -2.991871632456301E-002 -0.325919622863223       0.107848539096298     
 -0.436238752072773      -0.292705542034282       0.150898579846236     
 -0.298350708047644       0.221573437562879       7.585975068706817E-002
  3.355304593240941E-002  7.799231239597786E-002  5.622216974050586E-002
 -3.893389470021980E-002 -0.258649005069508       0.235082437620050     
 -0.210782411753390      -2.744057482679120E-002  0.413508546882231     
  0.158715676289685      -0.643150427740034      -0.102929139513195     
  7.640166888428741E-002  0.383742189228874       0.235169476107009     
 -0.384041804090879       0.259548484541724      -9.913531614030319E-002
  0.353730805644351       0.250599044450181      -0.165642272142033     
 -0.296679213303033      -0.119492680279083      -0.158347655064842     
 -0.235949301684114      -7.135520574333688E-003  0.460627950267086     
 -0.477920783132221       0.522736519702505       0.156792863619129     
   1.24325643522778       0.166551910900789       0.213838468652898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2426053890405       -5.78765921850737       -12.8991273255334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.37918136522865       -3.58205618451308       -6.46702298642500     
**************************************************
     Configuration num.    123
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.814097455853377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01872997799214      -0.149717713581567       6.575580789192909E-002
  5.202894588196502E-002   8.01885338924906      -1.931376581777893E-002
 -3.710908972365055E-002 -4.242273445932962E-002   7.89490345447383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69276842681405        7.74665184605826        6.51319316151776     
   3.70737440286578        7.78190977412714        6.33327792953856     
   7.64428784791555        3.72753738770961        6.52108746640167     
   7.48699821115059        7.52486211219403        2.51437709069679     
   3.58786331322557        3.79479118938185        6.31712654077464     
   3.49291783092290        7.64516971929299        2.27909199521119     
   7.41283741006876        3.49490149767859        2.52018348761298     
   3.39850057313746        3.56199585786645        2.39934556440890     
   1.54154220604595        1.73146643480616       0.473147981063831     
   5.55228698652612        1.71175351313905       0.482917658781177     
   1.55589104888881        5.75353841432671       0.476901806666521     
   5.49179101072581        5.67992810048258       0.487736835481290     
   1.51796050854781        1.72797315290921        4.43540400138337     
   5.49407702187290        1.56914772243195        4.43955278734863     
   1.53941520572525        5.73718955126238        4.43619191396873     
   5.57138340122096        5.62657006401942        4.43123324946082     
   1.77648154357954        1.28846623830472        6.41991334805119     
   1.21273456191595        7.83523660622112       0.816744233855346     
   7.47728290140567        2.01842504899920       0.197657257156045     
   5.16527272785959        1.84194374092608        6.44950291276769     
   5.84796521316110        7.56308483462343       0.142981351842484     
   3.66484573639697        1.41435971225397       0.762517245633502     
   1.05266309872663        5.95583436255995        6.43608561688417     
   1.88958818054002        3.63440538121264       0.154100193371535     
   7.66145654604775        5.16623538744161       0.858818579110567     
   5.65391984614885        5.12597427355296        6.39629923278666     
   5.22029455341776        3.77738982978810       0.827712066494703     
   3.42349494096786        6.11222596740073       0.148901251132925     
   1.38470285605587        2.14409899806215        2.45786981365838     
   1.18696178280115        7.79122290540972        4.07321392725739     
   7.46506685190292        1.88380990266618        4.77917672701122     
   5.84582613677489        1.40109369191654        2.48193140748300     
   5.89175541652781        7.51943365777179        4.83664013436696     
   3.58171023020655        1.32371563509353        4.15993560462388     
   2.04452635603868        5.46216643394447        2.41364844277433     
   1.81380732174716        3.64796825421404        4.74273789423019     
   7.78492117804013        5.29196853902524        3.99602328829546     
   5.38273887613425        6.11882861952691        2.47233815705774     
   5.22603586293183        3.69911054282230        4.09476703752854     
   3.42205582715023        5.88473364822462        4.77381491563579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.537227325796     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.288788552228142       0.486277685848682      -0.576404800636663     
  0.263566452782140      -1.352086636194071E-002 -1.772899840249853E-002
 -5.934216355961264E-002 -0.289059864761981      -0.412171742178710     
 -0.248336705726819      -0.350373931151162       0.222172464746951     
  0.343009233128629      -0.248032022578089       0.294844944444531     
 -0.228327662021873      -0.204330699682947       0.839020567336627     
 -0.127353849251369      -0.126899489182980       3.701463272288561E-003
  0.441061211798761      -5.246239543072800E-002  0.387046153231083     
  0.110035137841280       0.340076230321433       3.224633823492982E-002
 -3.014437605038712E-002 -0.174915105582439       0.124567321308187     
 -0.389398640375664      -0.514823348297474       0.301833715652707     
  0.609605690857000      -0.422942826407889       4.696974551809898E-002
 -0.255413128522306      -0.425948652125805      -4.388592598800405E-002
  0.658301610220914       0.697197212833839       0.396798691205101     
  0.648657185181592      -8.193260910676359E-002 -0.644218791930047     
 -0.295590350402859      -0.283672074849590       1.305633467294131E-002
 -0.262165801921010      -0.107571872738648      -9.022222992298555E-002
  7.168118079793069E-002  0.385471504140133      -0.177338434288359     
 -0.223280609634087      -0.523990359384940       0.273154029410858     
 -0.275877185798377       7.915860240661460E-002 -0.456159354503531     
  0.147083301522493      -7.559466678312889E-002  4.123752306662803E-002
 -0.308479507592797      -0.185302245081777       6.896158505708069E-002
  2.279246183881791E-002 -0.104942116625715      -0.162880531737627     
  3.322510466665188E-002 -0.110207363808233      -0.145541881183449     
  0.283397298907199       0.676912887746904      -0.309019603788448     
  0.453084753623722       0.337511742069319       5.550135637635217E-002
 -5.459573754724380E-002  0.252957997430259      -5.615042224928900E-003
  0.157447877431592      -4.581982584674674E-002 -8.431258523624457E-002
 -0.330849973597725      -0.128844547789157      -0.261280228437651     
  0.452587499116187       0.506406610937155       0.298059199488117     
 -0.412239054333016      -3.304126372635696E-002 -4.309975357572803E-003
  0.376065840341414      -0.235157264604408      -0.340875206608629     
 -1.943297232667189E-002 -0.231690669306345      -5.321115200160615E-002
  0.208560162187182      -0.140844217517706      -8.428802146018989E-002
 -8.662359744685466E-002  0.565696345585208      -0.205587647699969     
 -0.160183839244718      -0.404519751812648       6.106257041369193E-002
  -1.36987748199246       0.179180040780536       0.475799026462191     
 -0.113855948168315       6.014215044657855E-002  8.621492242644741E-003
  0.182120606529090       0.462041589028270      -0.117330650804566     
  0.110772355258312       0.473775833325851       0.298225956159211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.46495510073183       -14.7276561481974       -20.1192091462844     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.172942452768285        3.52641519707509       -3.13491808599805     
**************************************************
     Configuration num.    124
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.814097455853377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01836759384994      -0.154869714057527       6.111950598708746E-002
  5.199373313935655E-002   8.01710231836910      -1.419738325842111E-002
 -3.711507117044582E-002 -4.242957238854852E-002   7.89617599835224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68652212651857        7.74564027868288        6.50887863779429     
   3.71268551647240        7.77475446149682        6.32441871876540     
   7.64987274995223        3.72417973585069        6.51363777626236     
   7.48550912863149        7.52205881092794        2.51033880909688     
   3.59337433818527        3.79060953665947        6.31785569102119     
   3.49294454156123        7.63801643200322        2.29276531242163     
   7.41200216426607        3.48968685982693        2.51758645956841     
   3.39057492945458        3.55343478501010        2.40798426688397     
   1.54347775881646        1.72693830675834       0.463700314312730     
   5.53669312545829        1.71261989277711       0.481837444319680     
   1.55096663105784        5.75357756948105       0.476613230527052     
   5.48192954538882        5.67887124843023       0.476310957550871     
   1.52088753481447        1.72606935453216        4.42899752212169     
   5.48980117570911        1.56886899731285        4.43744981289578     
   1.54240328818141        5.74598199198687        4.42894348620624     
   5.56583229119448        5.61299708424314        4.43016129637121     
   1.76154487574827        1.27656925035615        6.42633593641231     
   1.21951572340863        7.82491919621730       0.812693723168011     
   7.46831895696677        1.98557798746992       0.205175456709781     
   5.17061647970090        1.83567756907768        6.45593915894793     
   5.84400022553767        7.56696355518613       0.136143183562537     
   3.67914916276630        1.40431138959023       0.744917083179567     
   1.05361403925636        5.94507636021212        6.44975846960437     
   1.90558676613974        3.65320652679949       0.154783640429854     
   7.67838209849256        5.15933574680793       0.833503042626055     
   5.66152299690759        5.13820183977261        6.38344654675103     
   5.22402981017129        3.77626325685603       0.823243231406270     
   3.43166198736359        6.12433787575023       0.152966903810861     
   1.35525332142377        2.13114490379037        2.49251155828803     
   1.17826129138985        7.78160925668965        4.07352576345875     
   7.45361513734832        1.86804861951652        4.78048986954565     
   5.84176959999235        1.39198716927572        2.49446620415975     
   5.88212377714658        7.49753108255894        4.84253066567374     
   3.56359794846043        1.34176972196086        4.16624468548402     
   2.03138005694292        5.47578332181275        2.39955167508305     
   1.80443654426189        3.63073002748020        4.73192452785496     
   7.79619868559172        5.30185985542201        4.01617824745279     
   5.38134683806086        6.12151541996190        2.44824287340701     
   5.23645619364251        3.70110326810372        4.09230722651801     
   3.43099192128552        5.87558004864301        4.79433673267557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.536668298540     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292002956410226       0.391725245662296      -0.517580089930701     
  0.235623950132358      -1.276973102933163E-002  0.176138886261024     
 -9.788459826138914E-002 -0.324681100128682      -0.324607988468358     
 -0.236358935278147      -0.291234553237639       0.165660950502669     
  0.271015634154806      -0.220785809463303       0.281224396674656     
 -0.223027874853101      -0.189846222359465       0.602466932869221     
 -0.152843991975490      -5.369803023549537E-002  1.324299256097708E-003
  0.402234880074790       3.802983506232067E-002  0.263370137684760     
  5.919115848417420E-002  0.364946687546303       0.211151248837499     
  0.368129231430750      -0.266329627669605       0.148877049070711     
 -0.136516257848497      -0.416639274467265       0.178170062065199     
  0.692757000621928      -0.283938452896092       2.751110416705308E-002
 -0.441508530176715      -0.562307281448139       0.199403077290826     
  0.672729982255327       0.624547966850588       0.522769225220112     
  0.735382276269451      -0.162200254347714      -0.399867111994903     
 -0.190450581835369      -6.570118416381010E-002 -7.429639087907026E-002
 -0.192304687263290      -2.675325906217955E-002 -0.339165522956416     
  5.719516711311125E-002  0.444854445889216      -0.103320976797395     
 -0.132328607524325      -0.285360477264860       0.221897974904283     
 -0.328223367706356       0.152797032855152      -0.658298024226445     
  0.155440891059293      -0.169689266147751       5.775049554856274E-002
 -0.706181262877993      -0.144838472634653       0.273811200096418     
  5.078260044815264E-002 -6.961657097998934E-002 -0.309226340559976     
 -2.537182716615587E-002 -0.383696566759145      -7.221370141164922E-002
  4.686424526355641E-002  0.540018896170345      -0.111062386991517     
  0.421476383074608       0.154192720803433       0.191242029368965     
 -0.134624617906903       0.205705224261148       4.731512409675985E-002
  2.678722706921614E-002 -8.952046338014212E-002 -9.691834346866056E-002
 -0.167600225476022      -5.647600379492316E-002 -0.678957599174284     
  0.568686892477742       0.591242239910709       0.323678400835851     
 -0.350255013886671       6.449762878098502E-003  5.109583088413934E-004
  0.304560499916724      -0.179722493945027      -0.455501478195379     
 -6.912348863867472E-002 -8.080857354418815E-002 -0.153308972415308     
  0.380741815815559      -0.185074727640463      -0.149339620782020     
  6.859374038269735E-002  0.385526636235115      -3.139536349277165E-002
 -3.764824255571870E-002 -0.161420557059615       0.149010619911445     
  -1.62597677618859      -1.872930047655305E-002  0.255738402038981     
 -8.429186052910410E-002 -1.880914725812309E-002  0.276516576427096     
  0.112762141262287       0.386900097959391      -0.182785034862302     
 -2.230805393467922E-002  0.424416390646463       7.922111423570916E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.74458895911353       -15.5022302515756       -20.0179410521826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.819382135558028        3.77251081537841       -3.38655098989287     
**************************************************
     Configuration num.    125
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.814097455853377E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99409498706502      -0.139724967507936       2.081897417185384E-002
  5.154522855110973E-002   8.06346944107198       0.146303221799660     
 -3.696015938504028E-002 -4.225247880874269E-002   7.86321874746868     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52469571295741        7.84764156987012        6.47575656687220     
   3.58398364713357        7.92665090389460        6.34305126710530     
   7.62099106118412        3.75248026878397        6.38153993775311     
   7.38468804601744        7.60198645004214        2.54904295700410     
   3.50236723370079        4.00743549818966        6.23913639382502     
   3.38013048236053        7.89313636101497        2.49226416638478     
   7.33896005979584        3.56492066448044        2.45039891603520     
   3.32020076814612        3.67161180933274        2.34846487242875     
   1.44465922719396        1.81788921844158       0.395835132645239     
   5.39993677394082        1.83740860440099       0.393602666834802     
   1.45005039790910        5.87264564306622       0.492037211024785     
   5.46691752858334        5.83909499610253       0.461613073383771     
   1.40781781010085        1.77689972523338        4.32124671759612     
   5.38189312674189        1.71600819001889        4.31147154529141     
   1.48576062213201        5.83493389790792        4.26012625765076     
   5.54906174287554        5.78245935026481        4.37632300098326     
   1.60770442641444        1.42809287678276        6.29269511503262     
   1.26158414613848        7.94930133085827       0.858804067382285     
   7.32727257276611        1.88036643986101       0.131023923670611     
   4.89434763673886        1.94008838008988        6.24639840100461     
   5.63804109947366        7.67526213863571        7.89788216664666     
   3.57921170567432        1.64844972340760       0.790001947636166     
  0.942706764143886        5.98894814503756        6.31135667823335     
   1.63441088536276        3.71732921225871        7.85400233044751     
   7.47889145578467        5.50362270322832       0.891248997167108     
   5.83548651888860        5.31807360048425        6.32981354463869     
   5.19055248076019        3.94757578247622       0.761334349899037     
   3.35102623689936        6.06134605777616        7.80467829116572     
   1.28608443133312        2.24093800788867        2.40421005004989     
   1.24948186224131        8.01224061838740        4.10537217323513     
   7.32637062075703        2.06032929988375        4.57785817580159     
   5.83299874076271        1.47035403613017        2.34617638267399     
   5.86028057111610        7.62463630439858        4.80822535045818     
   3.48584264347381        1.47383737429823        3.97401572908369     
   2.08428234182505        5.68619338459742        2.34866792777035     
   1.61277064863017        3.72798263293160        4.61603112633257     
   7.60236889009973        5.39405913151407        3.92736446741193     
   5.24293701699055        6.35935492726520        2.47921904280599     
   5.13253920398022        3.91292834061973        3.93161285459940     
   3.33013971502535        5.94919079003064        4.80951905553240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.244672487184     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353503873704920      -0.203471745362013       5.866263777066437E-002
 -0.138259984258075      -0.306115737090776       0.256971217435459     
  3.668525649757091E-002  0.134917390417150      -0.429012822054911     
 -6.566111872367431E-002  0.197023675259954      -0.584130103995058     
 -1.981553851117935E-002 -8.286716915143146E-002  0.287812321036999     
 -3.586292320466826E-002 -0.772356323551460      -0.647886706714236     
 -0.528414499491768       1.930232246491230E-002 -0.127349586260616     
  0.648505311509165       0.103751653074237       0.160769137752059     
 -4.291148167895017E-002  0.129236819706838      -0.175777537062431     
  0.829243288004791      -0.425402401142236      -0.197784934670011     
  0.256037565361583       9.566886874854419E-002  -1.11450090402467     
 -0.202746202063826      -0.233401102543513      -0.215193531198384     
 -2.560947527127370E-002   1.33285183958534       0.396998720104514     
  0.800503810764688       0.628807337566280       9.260255433269714E-003
 -0.211869882213081      -0.370721600887509        1.31540514873769     
 -0.618706541474434      -0.704844048566991       0.183323751011292     
  3.355788361508734E-002 -0.416685082595744      -0.109033490987845     
  2.217293993260790E-002  0.409194482661242       2.226623072444824E-002
 -5.069116076126675E-002  0.469320543499198      -0.312920056425527     
  0.341933522785749       0.223251202035835       0.177450958051218     
 -0.151991410222492      -1.345032849460128E-002  0.405578982568300     
 -0.896226037811246      -0.227505604739573      -0.105776311537861     
 -6.830151652640715E-003  0.371873516067261       0.353435584646312     
  2.392566892282013E-002 -0.263720567587282       0.654831894613431     
   1.02026884830515       0.257940873619622       1.554048868539496E-002
 -0.519134123567511      -2.931963917949419E-002 -0.321560877503258     
 -4.444787856941752E-002 -0.241155151427832       8.682685652553798E-002
 -0.146240551624012      -0.235278211274403       0.448360880736478     
 -0.161018878954852      -8.588518557026455E-002 -0.821740017316986     
 -0.208572925164424       -1.11072793361202      -0.111528520875926     
 -0.594634828121124      -0.394426699543078       0.345516922831245     
 -0.181863959903959       7.758288860730601E-004  0.259902193130138     
 -0.328224931650729       0.501029559264535      -0.270643528854245     
  0.402520942650531       0.116257196334116       0.266049671869677     
 -0.554825256378976       5.848812951886908E-002  0.218726366196306     
  0.522084921632910      -0.312754031522018       0.129708294294018     
  7.211343987042537E-002  0.619641032874184      -0.119590439939443     
 -4.140850187053928E-002 -7.806420037071654E-003 -0.140798030119726     
  0.133031253390494      -0.153858388231040       0.178319013259968     
  0.339096940399342       0.854864966653147      -0.318929864338572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.29797416077505       -9.02209065238779       -10.6717502279768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.72789483037832       -6.39125623805370        2.31260296825412     
**************************************************
     Configuration num.    126
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.775007258483426E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98934791837442      -0.145567269042334       2.063239689797298E-002
  5.159045190702034E-002   8.06586875271851       0.139941142491700     
 -3.693205292005072E-002 -4.222034778344165E-002   7.85723913899021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52009335926220        7.84559555327369        6.46105214333014     
   3.58129152802957        7.92695037140622        6.32313010396435     
   7.61538487956495        3.74540070997694        6.37579055376210     
   7.38748488942410        7.60533648482191        2.54509372259076     
   3.50319878848091        4.00207758789996        6.23022774079709     
   3.37795908378752        7.89765866705752        2.48498668644909     
   7.33284570382835        3.56199863371943        2.45146381978199     
   3.31809715332952        3.67272184392894        2.34103916671560     
   1.43988273023446        1.80846494947783       0.391792040995924     
   5.41009987216738        1.83877359097105       0.408490837853151     
   1.44957319401524        5.88355031982104       0.485895767088411     
   5.46411572826670        5.82773932251891       0.454613448569299     
   1.39965920551349        1.78979047935455        4.31149000565638     
   5.37877251381660        1.72424342377595        4.29829299402157     
   1.47163800585121        5.82443651188168        4.24452454660539     
   5.54350243823969        5.78422377604897        4.37398547205595     
   1.61001253327878        1.40372110593888        6.28368386789014     
   1.25982161798148        7.97757219924994       0.846886684478389     
   7.33660691377314        1.88876188137456       0.129665739255441     
   4.87930095119655        1.92948210857367        6.24591819086458     
   5.63293334863357        7.66335998001627        7.88482472566364     
   3.58816632159381        1.65071406304453       0.785048799495126     
  0.922085219679651        5.97520853719999        6.31269397233553     
   1.63161512835531        3.70598424527984        7.85217171002679     
   7.47688181970793        5.50684657753874       0.901180204710580     
   5.82974861704105        5.30295673290594        6.33240268300787     
   5.17868052278659        3.95017425469011       0.748482921056063     
   3.35437748095495        6.05736218133225        7.79607556800705     
   1.32624065905217        2.26275158670599        2.42497550877412     
   1.25147425710661        8.02126301841393        4.10099057093495     
   7.32986342666377        2.05916353325402        4.57886638051368     
   5.81008239883004        1.46478588511812        2.36713696588851     
   5.83895995170910        7.61785543679630        4.81891111525389     
   3.47069455670791        1.48112878321911        3.98484683439359     
   2.09135239853727        5.69487059969600        2.34944764628865     
   1.62109648505653        3.73149660183090        4.60977200128575     
   7.59903244170890        5.37648020279248        3.94873944396242     
   5.23277709746259        6.35431096989540        2.46418851256606     
   5.12169180775954        3.90638455583986        3.95236893599164     
   3.29807952314537        5.94464011025173        4.78712742143979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.173534972506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329575529733952      -0.243992769637621       8.162415123871203E-002
 -0.111015189616105      -0.293251555575989       0.283816160290768     
  5.415988635070873E-002  0.190540274201803      -0.424792396572608     
 -0.186706724061123       6.144176357680861E-002 -0.587134656987521     
 -4.117564061854075E-002 -8.320264174309443E-002  0.275106821727408     
 -3.558271554222558E-003 -0.727470702090360      -0.583745606794263     
 -0.424845196469869       0.107386045379947      -0.135274262889357     
  0.659080081335177       0.199572522278750       0.188307311135726     
  0.145592620430703       0.497407194838041      -0.185014746948029     
  0.578406420600269      -0.489403507146857      -0.443297766032106     
  0.299258402546573      -4.221980984307607E-002  -1.06488326471203     
 -0.203021758079895       9.982863720679157E-004 -0.216676048841747     
  0.161801848806011        1.14989140305691       0.677101150163864     
  0.553119777695800       0.560083064681634       0.409357420062941     
 -7.465368357185755E-003 -0.282318165091726        1.48111834949589     
 -0.699911634739987      -0.840144429374565       0.185558753158475     
 -5.202884136190328E-002 -0.271309539775268      -0.119308207347053     
 -3.743967384438306E-002  9.089177869476280E-002  0.156738300599213     
 -0.168076674568353       0.377587504657808      -0.128982041466236     
  0.501873045584978       0.248455309204716       0.140869742718119     
 -4.707936339113494E-002  7.478905482429775E-002  0.442086560709522     
 -0.958375512278011      -0.264728386008967      -5.377601080698780E-002
  7.492006476395645E-002  0.479685171929546       0.364260841903113     
  2.986481887841425E-002 -0.265547261305047       0.632698141299015     
   1.00120986471063       0.244000050761603       8.934386187896870E-002
 -0.564138447643734       4.796477824740004E-002 -0.386185449651091     
  5.606617760479367E-002 -0.403201708614419       0.188091718899715     
 -0.258445523300979      -0.204645790210964       0.416856503462676     
 -0.503168164597883      -0.169402067042520       -1.16508741589091     
 -0.343912208313903       -1.14998082186028      -0.226364472063380     
 -0.643820608722893      -0.411383762640652       0.232011413389914     
  2.401185470467702E-002 -1.472938959285345E-002 -5.685427143888459E-003
 -0.271832531255712       0.553783824450752      -0.405797313701296     
  0.579252654620653       5.671514329577706E-002  0.173080743412556     
 -0.688353537714801       0.109446496819043       1.191893773015588E-002
  0.431044492441906      -0.316419397147216       0.187249417044389     
 -0.151320979354035       0.622782437161920      -0.351927202721870     
  7.344992727987235E-002  3.438886603314388E-003  1.857568241230849E-003
  0.205734240268217      -8.961605127689953E-002  5.769441121955431E-002
  0.598522707920218       0.880377848470733      -0.195455270553775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.358524304634458       -5.58616024377594       -8.03629927628133     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.04939118403249       -5.58298708636416        2.48910818608556     
**************************************************
     Configuration num.    127
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.775007258483426E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98439363820271      -0.151743097737717       2.049402125544330E-002
  5.163304702855425E-002   8.06732087484139       0.132827431759001     
 -3.690323382161346E-002 -4.218740208281922E-002   7.85110791880939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51600769645641        7.84198509280530        6.44549832443113     
   3.57833676104682        7.92449822664648        6.30284828328806     
   7.60908763739305        3.73798186527860        6.36845508459348     
   7.38998905950947        7.60736045869980        2.53918111359898     
   3.50375040965736        3.99665854548668        6.22074708725474     
   3.37592510689018        7.89969582878817        2.47576098866577     
   7.32599377235698        3.55817662618743        2.45215600833787     
   3.31621995758559        3.67313617414985        2.33244648809483     
   1.43635774790525        1.80105627005224       0.387357918042731     
   5.42272980272446        1.83785911586784       0.420084430363579     
   1.44929856956637        5.89429157593834       0.476244803896892     
   5.46033091780445        5.81533171957667       0.446143933822913     
   1.39219479744314        1.80730458361317        4.30305887006189     
   5.37697858204822        1.73406429979468        4.28580048426152     
   1.45649642527731        5.81216857556225        4.23475137170881     
   5.53496299897124        5.78161869180163        4.37254134125503     
   1.61058856184232        1.37559588767339        6.27212534507567     
   1.25614355505178        8.00393817708443       0.836342840461282     
   7.34200264534251        1.90244353464915       0.123744940624883     
   4.87310474617919        1.92485386260642        6.24811649614441     
   5.62833664348079        7.64855782379789        7.87720160486534     
   3.58220313025253        1.65035077944728       0.776950509722801     
  0.903122640873313        5.96953549774775        6.31856820893588     
   1.62935790365799        3.69143845558368        7.85875141244595     
   7.48602675172121        5.51259784203820       0.909811819205405     
   5.81657020036122        5.28601147121173        6.32772503312166     
   5.16595769503885        3.94617430961950       0.738219423242454     
   3.35075149382206        6.05015834587342        7.79416247584294     
   1.35861530201235        2.28290921623534        2.43059613847142     
   1.24793570410444        8.01286996882875        4.08844123485114     
   7.32512400518852        2.04957105656782        4.58405130954270     
   5.78858316230917        1.46221714985912        2.38984003192439     
   5.81512652682505        7.61903828651490        4.82408669544508     
   3.46241072342017        1.48861750827051        3.99569291802960     
   2.08785738536260        5.70346964903769        2.34911287523767     
   1.63498283358024        3.73020566029818        4.60662275484828     
   7.59707473993068        5.36639083120795        3.96613366052486     
   5.22325538496375        6.34586556998876        2.44939218303218     
   5.11253674489842        3.89744862216136        3.97187342389577     
   3.27234384258180        5.95402785504684        4.76176183909546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.178806325355     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.276980240704301      -0.254484593200790       7.721682838480692E-002
 -5.686903768648354E-002 -0.258955351792656       0.317835939486141     
  4.806409450204639E-002  0.247171321495080      -0.370666603074481     
 -0.274238291458061      -7.844109021774628E-002 -0.569219249105748     
 -2.622957345889793E-002 -9.938518870861007E-002  0.316286556028002     
  3.368319218884206E-003 -0.715090370815715      -0.491869900012717     
 -0.322243850984379       0.234980303846297      -0.168101774867570     
  0.663852949275704       0.318790632488261       0.177233759218516     
  0.317570359378330       0.819614111067562      -0.214510173314440     
  0.120981286047459      -0.546254168072831      -0.606578838849148     
  0.335509612468489      -0.168132541820710      -0.919351169755095     
 -0.181052389165807       0.163902833736601      -0.153416380145136     
  0.317266121623357       0.607891644434272       0.805720526431701     
  0.288999724043415       0.447758030264354       0.859270947040294     
  0.264099564139978      -9.125299285739391E-002   1.52633473610331     
 -0.738640407522429      -0.802615166754189       0.137329773194214     
 -0.139233926617368      -9.871353568285132E-002 -0.125057645587229     
 -9.990379948512729E-002 -0.236398581752143       0.257451587546788     
 -0.225412609757274       0.265171495608959       4.358536072727046E-002
  0.594757368742461       0.254209271377400       8.366970247635884E-002
  4.409387534791478E-002  0.191010662425938       0.430368708473363     
 -0.748740200332448      -0.286667843445433      -2.748909984211353E-002
  0.165266725022150       0.495931252359385       0.332889839375497     
  3.751304734293226E-002 -0.201384288150285       0.496388499063305     
  0.861281861970483       0.174060371204806       0.133609153308992     
 -0.563703789334983       0.109505329500493      -0.388513484843447     
  0.174403691085215      -0.484370711174507       0.256389322560641     
 -0.325508605639308      -0.159933283276971       0.323787285880159     
 -0.820806271018021      -0.257516953563160       -1.24932883223947     
 -0.391739372138502      -0.831045152692042      -0.244462569649203     
 -0.579727227390833      -0.348501314267751       0.117857460367561     
  0.204876926314966      -2.496543656349404E-002 -0.366322823418310     
 -0.217424817396593       0.471730800471642      -0.488270672627146     
  0.653831129400994       1.895967934214607E-003  7.681375185215182E-002
 -0.744640136815058       9.342199125917519E-002 -0.165442126052641     
  0.296781762743881      -0.238055146756351       0.231637491117282     
 -0.441099130033054       0.513641201485102      -0.516150346737172     
  0.166587355700225      -1.561451117676190E-002  0.136320160496924     
  0.256933512766230      -1.496332314063526E-002 -5.430506445903409E-002
  0.797360844210819       0.794380133603150      -3.585414032000948E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.40426136412076       -4.02582736051289       -5.56849412248398     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.25540564520068       -5.14562771455763        2.59491847705175     
**************************************************
     Configuration num.    128
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.775007258483426E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98026271107993      -0.157636355775091       2.149852242452011E-002
  5.167161264185389E-002   8.06836836228008       0.126015645445133     
 -3.687415180902649E-002 -4.215415582141355E-002   7.84492076403510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51257394363517        7.83787005051775        6.43075606172645     
   3.57609654933288        7.92080342077065        6.28455795935869     
   7.60303300113658        3.73072955042488        6.36166450658573     
   7.39273690824987        7.60818179795216        2.53319026600014     
   3.50511059386356        3.99040313547073        6.21225674591131     
   3.37427346052964        7.89980065938192        2.46633760452791     
   7.31923067036396        3.55393925271536        2.45367212064089     
   3.31542575105735        3.67380406451853        2.32495744677012     
   1.43507588366864        1.79777094509995       0.383194992213712     
   5.43549030648624        1.83488615112704       0.428686750504422     
   1.44993933715617        5.90415051659271       0.463653435216024     
   5.45673400443662        5.80287687606757       0.438787589168719     
   1.38600527795560        1.82619105622995        4.29700176950363     
   5.37665142467166        1.74561065257190        4.27796552790637     
   1.44161747520486        5.80017292846566        4.23225989860803     
   5.52290656957059        5.77523437137026        4.37319938468059     
   1.60741801265403        1.34850713452770        6.25665222407610     
   1.25141625052781        8.02629629516676       0.831194373156382     
   7.34375954143891        1.92079267746475       0.117736609809787     
   4.87599826481916        1.92553924942073        6.24994518568573     
   5.62806290767228        7.63294597480428        7.87804731636207     
   3.56469425603718        1.64802616580875       0.768408897125650     
  0.888086046950497        5.97083087845725        6.32991154440994     
   1.62681081570349        3.67525655624574        7.87188625067900     
   7.50740836484087        5.51902600911805       0.920001005015916     
   5.79615444080487        5.26920068579394        6.31657439662137     
   5.15598658396188        3.93634026124150       0.734370385141204     
   3.34320243400478        6.04195482567548        7.79956349950123     
   1.37761278970801        2.29971383587407        2.42105031392029     
   1.23881797647197        7.99037605880981        4.07195581672317     
   7.31561687536841        2.03667379882214        4.59345300812830     
   5.77400249057034        1.46251247170626        2.41131954867310     
   5.78649962736439        7.62912312069772        4.82314045036507     
   3.46026436382259        1.49737942133680        4.00641013323953     
   2.07274772934057        5.71242726238950        2.34663096159821     
   1.65116768086591        3.72397153176548        4.60588413924720     
   7.59148356135013        5.36330807429145        3.97842279250081     
   5.21471450542471        6.33414468141628        2.43742170952444     
   5.10809815765211        3.88705354961500        3.99080171820283     
   3.25924451366819        5.97464303551446        4.73806763481482     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.251720896791     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.194480156140894      -0.234168853333540       4.576861655905849E-002
  7.203485265193292E-003 -0.215904914315233       0.350011856927238     
  1.068875652016066E-002  0.300838773428601      -0.287604795128087     
 -0.335678303056429      -0.217636459411923      -0.549779342121515     
  1.082858978955835E-002 -0.114772323054137       0.391728712323872     
 -1.329233182564855E-002 -0.732488269928373      -0.385757012320235     
 -0.224854320036998       0.374096441408003      -0.242547663190797     
  0.629098737829439       0.440578918923580       0.136359803426789     
  0.425723140696916        1.01749763993686      -0.235857584527153     
 -0.388046705250491      -0.579441957389365      -0.690746627822767     
  0.358425611016931      -0.267459093104290      -0.668927600414333     
 -0.134079185015959       0.256481970127492      -3.438275157616514E-002
  0.417430709390877      -8.248835800671656E-002  0.742989692233860     
  5.371354396193112E-002  0.289601022925771        1.23958530152112     
  0.560014139434054       0.159223918167436        1.44285368167927     
 -0.733246897907114      -0.599826838272887       3.584594055228865E-002
 -0.207703152033062       6.528505490248945E-002 -8.793237696579584E-002
 -0.153172658049665      -0.497369958086756       0.293302546051609     
 -0.223127123179803       0.134353113912400       0.171210813091704     
  0.616688818796404       0.241801372012833       6.380685727761433E-002
  0.106140198508934       0.316701887637568       0.368606389603984     
 -0.380016372032753      -0.295997844584826      -2.505051913179056E-002
  0.243981066434409       0.442952840920341       0.222996725128701     
  6.464324985131868E-002 -6.745541333703747E-002  0.268940883452598     
  0.585480438295492       7.922644623436709E-002  0.134464638872313     
 -0.506820431235247       0.154690332341707      -0.296863261723849     
  0.286588281847435      -0.476031520730725       0.276658194322118     
 -0.340218657329378      -0.107809264079674       0.179702861163823     
  -1.04998654927087      -0.344101915871939       -1.05431733792646     
 -0.368371872806207      -0.332564713437135      -0.187436063622385     
 -0.442445622964845      -0.252752040895283       2.223115887007244E-002
  0.322192877157552      -2.808444973495629E-002 -0.730393631349030     
 -0.137880765293482       0.276995570495541      -0.497149968941201     
  0.634219684603825      -4.674822066001419E-002 -2.745683728091984E-002
 -0.703672157632312       1.562082711767645E-002 -0.256650359010206     
  0.156323908894478      -5.237139437195705E-002  0.258765336951553     
 -0.655663047361961       0.360791783540596      -0.571630296493637     
  0.230550241889940      -5.395419993079735E-002  0.234298126424905     
  0.258303248856444       5.162361011314306E-002 -0.160710394166343     
  0.833697904114932       0.615061253951570       0.100128656108559     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.95879911429946       -3.79508221475678       -3.59382566388194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.25387503199277       -4.80716396491855        2.36137889218483     
**************************************************
     Configuration num.    129
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.775007258483426E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97655382332987      -0.162350734008761       2.340245820802306E-002
  5.170593364197734E-002   8.06911875368049       0.119701180949011     
 -3.684346388011673E-002 -4.211907369277975E-002   7.83839195296009     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50980503353122        7.83411299315948        6.41754233569528     
   3.57485024443193        7.91674333541478        6.26711732560338     
   7.59711292518939        3.72546154374319        6.35565843933433     
   7.39556996262918        7.60952026838323        2.52806454934175     
   3.50633212499591        3.98419154208187        6.20446465211659     
   3.37338924951985        7.89940615932316        2.45710797445462     
   7.31254826589008        3.55087288531094        2.45604141126833     
   3.31502266711912        3.67525071334260        2.31795460646199     
   1.43624472908183        1.79949509351584       0.379549843225859     
   5.44608138467277        1.82990975891384       0.433905178214339     
   1.45235988765845        5.91351309423360       0.449178631013005     
   5.45296575855495        5.79116336498139       0.433487566346426     
   1.38199347623888        1.84391951968210        4.29430729182554     
   5.37769631131830        1.75907866584494        4.27704038207436     
   1.42831202528599        5.78937236268201        4.23577935246718     
   5.50638791326993        5.76712246523082        4.37517058526416     
   1.60394244327229        1.32306654031683        6.23733196945373     
   1.24495567769838        8.04092702295801       0.829830099553225     
   7.34122011201653        1.94163402870272       0.115715888706532     
   4.88731256031639        1.93170229534416        6.24955430793271     
   5.63093804205984        7.62159725322910        7.88598881854665     
   3.54094433950772        1.64226710347956       0.757449719407552     
  0.876656992762158        5.97945314064623        6.34594350257201     
   1.62460171608000        3.65914883503121        7.88613772539116     
   7.53727786311976        5.52585570406314       0.932485888349066     
   5.76846697501462        5.25320971082163        6.30273012227069     
   5.15203897888741        3.92028620833389       0.735921368364475     
   3.33206136206896        6.03257987954701        7.81011484726289     
   1.38042827372539        2.31259943985357        2.39971369608232     
   1.22231025721038        7.96274255128869        4.05338987911798     
   7.30214550015663        2.01994854647397        4.60439161513973     
   5.76512373645653        1.46517963199156        2.42629280430902     
   5.75376557974105        7.64272244125052        4.81502326882039     
   3.46503668934723        1.50675101839023        4.01600770203326     
   2.04708870867415        5.72197350089611        2.33826727839186     
   1.67091557292281        3.71754676946958        4.60759443010112     
   7.57860604971032        5.36614003166730        3.98595932533672     
   5.20688740390204        6.32168338045679        2.42891503630562     
   5.10681791883652        3.87592227051842        4.00655218974021     
   3.25914646559273        6.00414228025035        4.71666157376499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.349588629993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.079529883511492E-002 -0.182751799111273       6.097831564931351E-003
  8.402278123896244E-002 -0.165653392321575       0.404611101117959     
 -6.323377311393372E-002  0.340641445371407      -0.180299300532286     
 -0.400655563418705      -0.340873861705490      -0.558108205955977     
  7.988339763680011E-002 -0.139561840291535       0.498592969460298     
 -3.863792894403154E-002 -0.776981448638890      -0.293276798634198     
 -0.157807499411007       0.497947221286791      -0.366298551911721     
  0.555197817074942       0.536398777038873       7.626261198813000E-002
  0.436663895966856       0.989012587692176      -0.241617063168267     
 -0.824811756080192      -0.597825183619470      -0.717695615233664     
  0.342060208064258      -0.331862459516315      -0.326957681022254     
 -7.027992600277026E-002  0.299227422111880       0.114429257205482     
  0.460187950991159      -0.722546598139758       0.516134047247678     
 -0.136806755672050       9.336150591801529E-002   1.41877862650695     
  0.791851923756933       0.422222594344055        1.23458492192037     
 -0.684962205279672      -0.322450822005791      -0.122447858426285     
 -0.268118097174223       0.225544607316994      -1.802389250818449E-002
 -0.175316971303687      -0.585940791425189       0.258577403986537     
 -0.142175337877472       1.266334974279174E-002  0.221170271853687     
  0.576350597826407       0.213947600366669       8.654481214737755E-002
  0.135816440270358       0.392847902787700       0.263599149142307     
  7.168053202718302E-003 -0.283917589886043      -2.023783980654473E-002
  0.301369772089090       0.328887246561185       5.970628091274865E-004
  0.107132496368977       0.126443031375166      -6.988325646933939E-003
  0.189787327167883      -3.178323210166806E-002  9.120664732555950E-002
 -0.393455187548941       0.190259702315568      -0.136106827823530     
  0.362357692280433      -0.362077102798095       0.266857475942594     
 -0.260535503053633      -5.007612387231144E-002 -1.035118235463980E-002
  -1.13835034835363      -0.403921997587984      -0.624874768159957     
 -0.266349691667540       0.142684085633827      -7.031064001755044E-002
 -0.224494296786741      -0.122291742993054      -2.691471417089423E-002
  0.369790013146053      -1.808239426726039E-002 -0.962195972261842     
 -2.912054972991858E-002  6.280917041473560E-002 -0.421087929305889     
  0.502082551599427      -8.264704094819358E-002 -0.131483568497978     
 -0.558487074159510      -0.113097268519107      -0.187288282157944     
  2.708992422977833E-004  0.177587004124145       0.256040265655290     
 -0.694480252922398       0.203688748188137      -0.506720783862649     
  0.257021138504674      -0.114373693817101       0.275819942044335     
  0.216656950589038       0.119878655489119      -0.254029513022360     
  0.691392190710447       0.373418461814321       0.180109032804805     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.94810746694324       -4.25253653003610       -1.80546708072977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.88857631331190       -4.36427329055361        2.04429667263827     
**************************************************
     Configuration num.    130
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.775007258483426E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97083240987679      -0.174691254348468       2.807034151052108E-002
  5.183229047562355E-002   8.07447749763690       0.100057805241185     
 -3.674869734922975E-002 -4.201073755719922E-002   7.81823051495167     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50546851544260        7.82573215099014        6.37717324827810     
   3.57524447076602        7.90769361217267        6.21842995527491     
   7.58469459296927        3.71756127129586        6.33464124281128     
   7.40355983343300        7.61409108244213        2.50541953526997     
   3.51155834678866        3.96581111536188        6.18593554322253     
   3.37326380924400        7.89719455600227        2.42622879212711     
   7.29712855415715        3.55050259854677        2.45659977928585     
   3.31937008959130        3.68477460483453        2.29982000496584     
   1.45044019566988        1.82893458011489       0.368255692713184     
   5.45277323652209        1.80620481208363       0.427590589505236     
   1.46779971435402        5.93551069690153       0.406873861383791     
   5.44042947289953        5.76690007846327       0.429459612518215     
   1.38474797952743        1.87063929446568        4.28966155810228     
   5.38028599792600        1.79630191325588        4.30901731671995     
   1.40618929324681        5.77759670633531        4.26897089518692     
   5.44765872296811        5.74581350488957        4.37073458820818     
   1.58305936413008        1.27178130869050        6.17593097965545     
   1.16391387021065      -2.816791747577109E-002  0.731011405863279     
   7.33984344434114        1.99939165444741       0.119511589083836     
   4.96277674567885        1.97029894594837        6.22997421726993     
   5.66781140704615        7.61832645446488        7.92279502549618     
   3.49473806925065        1.61124609526106       0.724533484242466     
  0.871867673903764        6.02358741181090        6.38152059215925     
   1.66771467393129        3.68615887314496       8.575999572597244E-002
   7.61657491242099        5.54243263877299       0.971249210318728     
   5.66084581778394        5.22106315475740        6.25382590943044     
   5.18419160790220        3.86042043219130       0.764135644279481     
   3.29083605097289        5.99505219933335        7.83503776098291     
   1.30595821664308        2.32159454741421        2.32596100362381     
   1.16007531372916        7.91692291071080        3.99882902238119     
   7.26541350348254        1.97206652060176        4.63894653944707     
   5.76871378658155        1.48025475251726        2.40960111340044     
   5.65611991412850        7.67572543570755        4.76135089899620     
   3.49478332536411        1.53487329955054        4.02494046399625     
   1.93790139556212        5.73378343755358        2.28844622839120     
   1.72322254428657        3.72433710703234        4.62873181430160     
   7.51263178311584        5.38309947702171        3.98172955278187     
   5.19705549047133        6.27523146986915        2.42067216610165     
   5.12128775747347        3.86301594536099        4.02170648588132     
   3.30510672047438        6.10955427903291        4.66451742725739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.363031257308     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204839394039428       5.762991023805661E-002 -2.947805364139708E-002
  0.255300622931215      -1.384639919829316E-002  0.612851042848459     
 -0.366804641542579       0.372359049396804       0.127741665798539     
 -0.677230930479255      -0.530740743337518      -0.737425020831346     
  0.261128183595712      -0.183090914456347       0.786151026730275     
 -8.024437988572335E-002 -0.970599443079258      -9.240127045552174E-002
 -0.162987807820503       0.696447274020191      -0.761796002652632     
  0.188268111617324       0.609759306887076      -8.152380489961505E-002
 -3.616837357864595E-002 -0.103542793036351      -0.167551082895183     
 -0.877061666279586      -0.532465269222183      -0.544924096007578     
 -0.193804980603836      -0.420329407720390       0.805868333756463     
  0.208639655035945       0.281845704861371       0.442006664790092     
  0.264896832524002       -1.49258444694354      -0.176903126997528     
 -0.128414619572174      -0.531652617572164       0.463172687806607     
  0.672110326471611       0.966986594767884       0.224553436855555     
 -0.310316652973844       0.447939913123222      -0.635224154519562     
 -0.174928295079368       0.542048051608939       0.210265585031544     
  8.181422577350476E-002  4.754723291816397E-002 -0.134940606880639     
 -3.104382606604919E-002 -0.231974956210197       7.517522221288007E-002
  0.112232319031072       6.415159179328279E-002  0.491019146915994     
 -6.498862036668961E-002  0.275347033457705      -0.104728988544619     
  0.535518065906123      -0.151591428008969      -2.847494189934057E-002
  0.247031446682218      -1.242198531093558E-004 -0.951994898949592     
  0.288129950271311       0.540485656415511      -0.625718523809614     
 -0.998382811159127      -0.317933138719008      -0.293206676881297     
  0.126897293005025       0.272043964720341       0.506357949917586     
  0.227066636375364       0.276584518477795       0.108297800440430     
  0.614876349781715       0.190146684150409      -0.533279803779865     
 -0.533335944607911      -0.312739820924542       0.800183325122488     
  0.316547969003007       0.777485377878940       0.408621336227721     
  0.468234540643357       0.194828866472066      -5.711021134618303E-002
  0.176077627699613       4.802422333690731E-002 -0.497178647930421     
  0.320997309503268      -0.286600836126398       1.346996939785337E-002
 -0.158377354573208      -0.102860190354579      -0.303356820374076     
  0.318156511448386      -0.456853776306516       0.685920977570365     
 -0.383617657968531       0.408740347616592       2.121874246852451E-002
 -2.188383428333632E-002  1.268390313982638E-002  0.139616952533155     
  3.767324403064174E-002 -0.183340959704936       0.117265064143563     
 -0.133713309824407       9.321004338487722E-002 -0.441019830826388     
 -0.177166880684606      -0.358384868427734       0.159126182632319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9983710217309       -8.72547595781232        5.28903422343335     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.07564624802884       -1.76922899858018        2.02360071251272     
**************************************************
     Configuration num.    131
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735596732224781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96995351077707      -0.179094381413840       2.812945013181373E-002
  5.187077428591341E-002   8.07608877132243       9.404624018859356E-002
 -3.671083309269676E-002 -4.196745152371393E-002   7.81017495088547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50423001980681        7.82174091011952        6.36105884602918     
   3.57725276479629        7.90451944860391        6.20374643135456     
   7.58032581530187        3.71595186765497        6.32482822474335     
   7.40520036180753        7.61366091754295        2.49453732846372     
   3.51425785464157        3.95789137451595        6.18062707367188     
   3.37263348712665        7.89321548241835        2.41535546707378     
   7.29280257298389        3.55158559510112        2.45361852604122     
   3.32343031743267        3.68986946702937        2.29323817672610     
   1.45548772125168        1.84234434031385       0.362555560084146     
   5.44737358884397        1.79347877466286       0.420055552611372     
   1.47497459077262        5.93971731739315       0.396790102434478     
   5.43743683034112        5.76012001852428       0.432448947912886     
   1.38858967545810        1.86714625759821        4.28571446707531     
   5.38061275994301        1.80554067334990        4.32444510458464     
   1.40558004573937        5.78294271406147        4.28568744442669     
   5.42583479334352        5.74034941083184        4.36222615566118     
   1.57317364272452        1.26435047099512        6.16142364607972     
   1.20362161562188        8.04066739317176       0.827758459272476     
   7.34197035042021        2.00926389984610       0.122090589440903     
   4.99506389134989        1.98800500449394        6.22496181326668     
   5.71838277180143        7.66843681972068       0.123719883119146     
   3.49286205907370        1.59833827862011       0.714644456008187     
  0.881481855703636        6.03823455262294        6.37792467553422     
   1.67413143899207        3.69794071902279       8.275982851169121E-002
   7.61964058020729        5.53979330730144       0.977360358863107     
   5.62468490195451        5.21880317324820        6.24700682813831     
   5.20255090596748        3.84613757387355       0.778196895545607     
   3.28499141939067        5.98643625599227        7.83208783137365     
   1.26068144508773        2.31615115112793        2.31764574476249     
   1.14235838756708        7.92404674741163        3.98954584891187     
   7.26758322512636        1.96013255108862        4.64774249732791     
   5.78023831836418        1.48884623024630        2.38725085386812     
   5.63043145792588        7.67934329476464        4.73981770983213     
   3.50344539219123        1.54255448978896        4.02190266584793     
   1.90263945968001        5.72871575240144        2.27779011089414     
   1.73294476032632        3.74381254940808        4.63973174488449     
   7.49147471318699        5.38954480952757        3.97683514151972     
   5.19488144870449        6.25174971370680        2.42041979514551     
   5.12500336201671        3.86299454557248        4.01371954452538     
   3.32125565525341        6.13838983845113        4.64877893566075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.322087366112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.244851360362707       0.130645503042238       2.049787174884483E-003
  0.256509031577869       2.139964627743759E-002  0.673149431120567     
 -0.428158511320894       0.361006899618879       0.202634061436738     
 -0.767507683429018      -0.532049706548997      -0.790737928491437     
  0.244978285867579      -0.168797326679244       0.828700105047101     
 -7.079573894534841E-002  -1.00960170726424      -4.641759837257092E-002
 -0.190660132536486       0.736262276662469      -0.837277148955825     
  4.941095976853625E-002  0.586260822763625      -7.817882436374579E-002
 -0.246486272547186      -0.433174605294748      -9.552320096096310E-002
 -0.556350074698929      -0.434096825439770      -0.423302281231345     
 -0.541386357810026      -0.453382946234598        1.07260885294887     
  0.320965491071229       0.300771366923210       0.474097427928431     
  0.164939951619898       -1.28078389502113      -0.245030731033942     
  8.285787866521706E-002 -0.678601321149857      -7.251033585068629E-002
  0.448438902623532        1.00164889193207      -9.882918052914397E-002
 -7.785398002185687E-002  0.595639840572037      -0.669815544824410     
 -4.731194939524430E-002  0.568821203109679       0.231366059492247     
  0.232214784294672       0.289096953691707      -0.249748196054294     
 -6.915271596714596E-002 -0.252366239395693      -2.506795615664131E-002
 -6.979668528772182E-002  1.613424960043978E-003  0.637615137935067     
 -0.159674577496824       0.151702130304731      -0.200780824797900     
  0.477031196438688      -9.422976611852957E-002 -1.781691140523387E-002
  0.185849305508041      -3.090803487274245E-002  -1.09299944151526     
  0.323831862001762       0.476246485379176      -0.627244749527834     
  -1.03801264899030      -0.317040550945809      -0.486142928783334     
  0.292703365043154       0.295663352246760       0.510582406309747     
  8.214029053305809E-002  0.395599568969705       3.449220312531329E-002
  0.838261846675064       0.259853366248725      -0.568091752868202     
 -0.134040243560537      -0.262960183909581       0.957072178516537     
  0.509081337669006       0.729548227795959       0.493782625418824     
  0.431534418336151       0.235657713488588      -6.872129539760465E-002
  3.886775579152682E-002  1.998840639543763E-002 -0.144933630873230     
  0.390498803917646      -0.277128348582855       0.119000372633163     
 -0.320627997992474      -9.426669185059196E-002 -0.305671449554787     
  0.593256854915905      -0.469719263767341       0.871173758891497     
 -0.455290379173708       0.145585298914133      -0.106649724962624     
  0.176082442036438       4.263409243196901E-002  0.367872821407004     
 -9.680042288081289E-002 -0.112887450797617       4.937312370476072E-002
 -0.240400496446445       3.034540859995137E-002 -0.416172400027371     
 -0.379583635931106      -0.485958984650853       0.128629832036911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9063871512786       -11.1593338031470        6.89147411718382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.39292922232234      -0.910047841308460        2.15030647509764     
**************************************************
     Configuration num.    132
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735596732224781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96958807609126      -0.182853399679575       2.867557714641752E-002
  5.190737181117849E-002   8.07743051823499       8.806479696175937E-002
 -3.667698910533367E-002 -4.192876142111073E-002   7.80297469308501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50291377066496        7.81846990491123        6.34595163964677     
   3.58051600986079        7.90067970582058        6.19069165892725     
   7.57585628349091        3.71495299904485        6.31684458652762     
   7.40580731980901        7.61337334998307        2.48352471717506     
   3.51737773271058        3.94961967641826        6.17720587467212     
   3.37165536923120        7.88765202575736        2.40504876243205     
   7.28877168355464        3.55427297460074        2.44961680743605     
   3.32792382850027        3.69553654620101        2.28639571588606     
   1.45996409386785        1.85423467259681       0.356539983699508     
   5.43896491409266        1.78066912738121       0.409632016811454     
   1.48029586375521        5.94163947422873       0.390847866895969     
   5.43699353248280        5.75452693335145       0.438737405792398     
   1.39423626430724        1.85770002942418        4.28074704630588     
   5.38109934850905        1.81122761581436        4.34018349097813     
   1.40690421530329        5.79268799791691        4.30330021909263     
   5.40329507993037        5.73620769565965        4.35144562107814     
   1.56302421855481        1.26542256436178        6.15271063301210     
   1.19228540744368        8.03761197003919       0.819413890902285     
   7.34418236227218        2.01404644836937       0.125420356393854     
   5.02620434147532        2.00502803088936        6.22716437635985     
   5.73116038629673        7.67943794050278       0.140729765012036     
   3.49701028025541        1.58327052440796       0.705820925319175     
  0.891979853303427        6.04999831216007        6.36333292914381     
   1.68408966422272        3.71904804807031       6.856952190944236E-002
   7.60585076267685        5.53263020730759       0.976153242334406     
   5.59377399605964        5.22062576569717        6.25068570910370     
   5.22366603280005        3.83921089415707       0.794199684138145     
   3.29101518582042        5.98424843599169        7.82248702549940     
   1.21269219503081        2.30777570250241        2.32215251268252     
   1.12970221490039        7.93933886309912        3.98414092873942     
   7.27664377986091        1.95149531830373        4.65577808254256     
   5.79328879984086        1.49857421403536        2.36529771223678     
   5.60868695520481        7.68064001631677        4.72270015086899     
   3.50600506065719        1.55033491670528        4.01443341342142     
   1.87587954553708        5.71689263795433        2.27757770246898     
   1.73573838537480        3.76703304519930        4.65156982541103     
   7.47300864789983        5.39462802395004        3.97681143825929     
   5.18880000229309        6.22477957401303        2.42005887962641     
   5.12452408527807        3.86390263481934        4.00198467443897     
   3.32974053621829        6.15758090201435        4.63542855107006     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.340321389558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.262243792147018       0.194452561098073       4.521888387420191E-002
  0.214923000723226       4.507649571334140E-002  0.741384889062393     
 -0.454045990433346       0.347619420948508       0.233375863060357     
 -0.839632343100832      -0.503182433086170      -0.804294876216113     
  0.185283833983558      -0.129664653640952       0.816513393500597     
 -4.151766741297536E-002  -1.01216813256236      -1.284845125834117E-002
 -0.231298336753906       0.750706799438829      -0.834782787855532     
 -3.767372345177911E-002  0.542134563093666      -2.747114794979080E-002
 -0.421758082728749      -0.559556673011522      -1.287032159648063E-002
 -0.141792780207894      -0.307971357731962      -0.224854213460619     
 -0.782656530288227      -0.475724741442308        1.15814439179621     
  0.411500957460444       0.339372782418406       0.444119322717664     
  4.447568481779506E-002 -0.908310233117502      -0.219998553871302     
  0.302134973277303      -0.746209962554088      -0.542567362459681     
  0.205142952305006       0.946087491843045      -0.347928414877545     
  0.176911215554934       0.654548960646396      -0.570580991880975     
  0.110225642053982       0.531469254425446       0.223722760229153     
  0.365722242293759       0.390682252954094      -0.303661764121993     
 -0.102108488152257      -0.248227942215655      -0.128970827500025     
 -0.240246034069606      -5.783050639975379E-002  0.681023469034088     
 -0.238564008035071       8.229934592453064E-003 -0.272312418325152     
  0.314747235085223      -2.451905976054071E-002 -2.312941173813303E-004
  0.159202519888680      -1.154201576289951E-002  -1.00466003348005     
  0.316367619845831       0.250946731143061      -0.488499680993310     
 -0.818597267423732      -0.243995235604485      -0.650821307836420     
  0.424850715472596       0.314548231424046       0.357158001706304     
 -0.104853359172081       0.414883608215465      -3.860868949950771E-002
  0.771575722474618       0.312795599754909      -0.485554763645209     
  0.282639971497815      -0.240051705801080       0.876848077831271     
  0.642438720737667       0.589050797945223       0.509199074260510     
  0.254440807471978       0.237265270237585      -8.424784557997524E-002
 -9.942355850914801E-002 -5.106279489874436E-002  0.151927112325252     
  0.428648196144901      -0.232898956527791       0.174185092180308     
 -0.366196094012348      -9.050964947366315E-002 -0.263904083862100     
  0.744942276598525      -0.411292421757888       0.849652541661893     
 -0.473590692381279      -0.188928522938208      -0.225705011460331     
  0.343112431646953       0.111172189536495       0.523592826670503     
 -0.219261178898251       1.286013155893056E-002 -8.931268635150633E-003
 -0.317344326792506      -4.193136566141838E-002 -0.339105802442142     
 -0.501581008875684      -0.529405697458409       0.108851389725441     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0632511323311       -12.6096309608632        8.55852063013545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.39394565362887       2.293798322775664E-002   1.85409344399060     
**************************************************
     Configuration num.    133
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735596732224781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07722605422337      -0.168764685196192       5.224483033895688E-002
  5.203451464144539E-002   8.02877927923758      -6.727526092111136E-003
 -3.667781643645794E-002 -4.192970721767773E-002   7.80315070653981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61652443453958      -6.797619197579358E-002   6.19463149493139     
   3.59724144197866        7.85399368226584        6.36248139881795     
   7.62335552401880        3.84153826343392        6.26092224771836     
   7.44438538185723        7.56009059277131        2.31523040850597     
   3.53902107581384        3.81550624714002        6.25086425414572     
   3.28653727354282        7.70067856734751        2.36684469236201     
   7.38545213922479        3.69016557464397        2.38252709002601     
   3.35684355654050        3.73417480208844        2.36539128590883     
   1.47906357101295        1.90082863064127       0.454469158488767     
   5.49816591470722        1.81280079617871       0.359669092678368     
   1.46535644121900        5.84052628114658       0.327562947476630     
   5.58170910503989        5.76589841580594       0.417764485229065     
   1.44521284850964        1.82415672969152        4.26855828611310     
   5.49292109440987        1.73219784857798        4.28450844641329     
   1.51639228715841        5.83937645308383        4.33234159665205     
   5.55502944532150        5.73502384756296        4.24552437414875     
   1.64548036067062        1.34660605409398        6.22319983808251     
   1.31738587850511        7.97727672903209       0.775502433646418     
   7.42512218500222        2.03243180036514        7.81211636134634     
   4.93903447159006        1.93805366892719        6.24739675325238     
   5.82320972767884        7.68438673638086       6.340793839108973E-002
   3.60389685893722        1.53177667728195       0.780388634215713     
  0.965553492269990        6.01478184229395        6.22899622997590     
   1.78099417174375        3.76873120685593       9.423137514815747E-003
   7.65238146479560        5.50309353806346       0.606018561939278     
   5.66133248293996        5.22942115670522        6.19524869828634     
   5.22525070386767        3.89987143393165       0.722584611081740     
   3.26798564649772        6.07266391663354        7.79542071494773     
   1.19792508013002        2.42424375621265        2.29378087002652     
   1.11860953256817      -2.906272823092954E-002   3.87515995785770     
   7.37222999510073        2.01225913829656        4.67175027145978     
   6.04885926727280        1.61553473500473        2.28924630817270     
   5.77119841281442        7.66310621001876        4.61529642007927     
   3.62422526261129        1.62418542429441        3.96666252934931     
   1.97934536505856        5.57863827418066        2.34425791645562     
   1.80860914855392        3.67799061861972        4.65562024714365     
   7.69352346389583        5.49130201384851        3.97781869205417     
   5.32746627048977        6.20565831532897        2.36344269178345     
   5.31012076071176        3.88882011158545        3.89359587876409     
   3.36758140740572        6.16467622093381        4.63493017950182     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.370415653801     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.679445435313997      -0.408177130306916       0.366932277126569     
  0.555701134671857       0.259284089100174      -0.676858618861915     
 -9.932144861636308E-002 -0.102014885594541      -4.759873541748103E-002
 -0.241941420440548       0.594814249947751      -3.000739721078608E-002
  0.472528094905628       0.611975020441380      -4.211404823462663E-002
  0.585838568407464       0.293719240223125       0.111248445283790     
 -0.419489456271392      -0.372676304112766      -0.321674017335881     
  0.875134735090787      -0.684980243909386      -6.412134667081092E-002
 -0.111144692242107      -0.481093282532493       -1.08977944393194     
  0.453016068429546      -0.238795593746049       0.650115738321677     
  0.255067903258766       0.229508541215836       0.260540136184682     
 -0.682863836216319       0.211154759277140      -0.938062805184563     
  0.249212390805235       0.537967244837811      -8.460480757387774E-002
 -6.030703343294516E-002  0.175828391639149      -0.222390811729981     
 -0.352961109109868       2.771845052472408E-002 -0.446434992022945     
 -0.415028787939596       0.687608159711146        1.11626284158414     
  8.958718988262544E-002  5.803624391844148E-002  0.178843805509870     
 -0.324830754635172       0.323381773984095       2.558069518543022E-002
 -0.507233735354079      -0.328428630398856      -7.647621320087328E-002
  0.577049365746213      -0.153528402652191       0.255787035180988     
  0.191310122802721      -0.124976538371409      -0.100142970573027     
 -9.384025605730520E-002  6.755991213560035E-002 -4.378768462715663E-002
  0.259799275463674       0.617585510059688      -0.451832812298761     
 -0.123914744488544      -0.172775354884863       0.273922834422300     
 -0.143005933231799      -0.321718355470847       0.990047532995391     
 -6.646349577762509E-003  0.255378604708395       0.301960271765400     
  1.913780406106836E-002  4.660508074980534E-002  0.124791987138295     
  0.828719748626978      -0.267369924669601       0.466279657023296     
  0.306188375942096      -0.445583100683418       0.824618668307899     
  0.130862723081937      -3.286605038081594E-002  7.727127652859855E-002
  0.308139182452761      -0.190823384302190       4.629857967714440E-002
 -0.117206387587994      -0.396167451438440       0.209296871055423     
  0.452461914220205      -1.105567931419564E-002  7.861001716277270E-002
 -0.706610143903830      -0.461585964961694      -0.579310782428099     
 -0.692318747361350       0.511962344970079       2.685706645532031E-003
 -0.452466926225536       0.340889730711709      -0.275676124787426     
 -6.437748988031174E-002 -0.155953730620114      -0.170247375434888     
 -0.131594033680259       5.197654912112399E-002 -0.477862534919972     
 -0.201444746023139      -0.354967978459232      -0.131108075849314     
  1.574435332105551E-002 -0.231712083891504      -0.103000454529897     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.26566922753882        1.61491371523720       -1.72292884226543     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.45323382525398        3.26620580840430      -0.738628448862816     
**************************************************
     Configuration num.    134
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735596732224781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08405226213125      -0.165666107424266       5.548492845092169E-002
  5.202647313331003E-002   8.02624615006201      -8.520614081277883E-003
 -3.670503469058745E-002 -4.196082284934567E-002   7.80894134948347     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62570028056375      -5.178060792522877E-002   6.19930552383864     
   3.59920894433500        7.85388621543159        6.37016749440642     
   7.63434953773950        3.84168328476306        6.26465018670242     
   7.45168211479969        7.55967841497738        2.32656853188172     
   3.54020004737700        3.81529758805788        6.25133542166419     
   3.28892782623254        7.70211715934760        2.37862785649400     
   7.39175412748645        3.68689217812536        2.38684641598594     
   3.36467520662979        3.72157558506963        2.38027819855955     
   1.47585019137545        1.90304223126792       0.438574167499485     
   5.50296071787647        1.81743110446890       0.367880898004633     
   1.46906461595055        5.84482393318227       0.321305711031874     
   5.59112901002859        5.76533235442335       0.415934546853113     
   1.44221661176284        1.80582103949466        4.27083460461419     
   5.49825570778657        1.75179564878381        4.29069449805028     
   1.52639006313568        5.83855190637268        4.34741365915093     
   5.54593469365610        5.73872993857675        4.24017675369663     
   1.64669958718156        1.35238118788493        6.22325336480429     
   1.32270120865262        7.99222949057213       0.785061315846815     
   7.42391170890722        2.04046583359031        7.82904001185587     
   4.94906144711959        1.95808868651611        6.24728346213727     
   5.83142567940303        7.68493829923268       7.134416945069831E-002
   3.61535089459643        1.53692793215535       0.753453253569329     
  0.988013659417355        6.01513521238474        6.23825776809480     
   1.76482820679485        3.78596306026464       1.486586943820833E-002
   7.67506614090438        5.49419828813013       0.645354830010207     
   5.66085356193112        5.20269672442640        6.20091615958692     
   5.23169728426318        3.91195408152717       0.741398197315328     
   3.25165499989173        6.08033182356983        7.76907855196491     
   1.18181485545354        2.42322739637769        2.30506033103180     
   1.12360857127999      -1.498462193921816E-002   3.87857798077481     
   7.37072485166345        2.01872473634009        4.66793618866925     
   6.06048941036835        1.61154239618833        2.29677341567452     
   5.78467523282382        7.66393317236004        4.60957112985915     
   3.65007240259146        1.63238075734830        3.97824769382696     
   1.96215851993520        5.57944623638269        2.33420356802907     
   1.81863742588573        3.71055076139087        4.65196946465139     
   7.69235644600415        5.46706209121422        3.96077791059502     
   5.32477435001950        6.20113071483287        2.35935920706126     
   5.31411495601928        3.88837958116140        3.89777776974086     
   3.35976704455886        6.18603472982513        4.62822009268366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.312615203962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.801128121248286      -0.459100776408751       0.418257377176927     
  0.646867993230876       0.390960859472029      -0.658557530143404     
 -0.100881234225146      -4.621407441395798E-002 -3.131130361637717E-002
 -0.267651626806536       0.503240901474090      -0.128833962928533     
  0.409889179968703       0.601682192229883       9.203929591125683E-002
  0.574705161627633       0.217891928224626      -3.105907208254026E-002
 -0.335928141193444      -0.275238146510599      -0.386078020050682     
  0.656749978866080      -0.488725706518818      -0.164045047114419     
 -0.111973863206477      -0.269710204459067      -0.676613953355509     
  0.507582213256498      -0.188813013683927       0.513917363950780     
  0.135686962658394       0.172382521391097       0.492584943304161     
 -0.608982228614129       0.199138967381880      -0.855965519580133     
  0.348789125596586        1.35255461977510      -0.108190426632787     
  0.101048695580362       3.954593055744148E-002 -0.203657180394547     
 -0.736302594562781      -9.631063176160982E-002 -0.791612784912419     
 -0.217132551924936       0.585794216658873        1.18955851701170     
  4.846834870330138E-002  6.482988247528124E-002  0.111674434542842     
 -0.325147487451485       0.220579341469994      -4.783711333615651E-002
 -0.439022152824565      -0.362113567515535      -0.199275397500267     
  0.633990797723524      -0.261376412796555       0.338698061495603     
  0.228424278602541      -0.153314994779349      -0.210815092157190     
 -0.230537580797085       5.288642295999937E-002  0.143706060260372     
 -2.860961561968864E-002  0.718490683725395      -0.521387488389832     
 -3.188654383372939E-002 -0.403411272169750       0.175936609668423     
 -0.320661016084231      -0.182246693890059       0.703791235329349     
  5.139043939062506E-003  0.432491512569502       0.288855071968047     
 -4.343111255445558E-002 -7.724431801596236E-002  8.544801751421864E-002
   1.05269626022733      -0.311041428127270       0.584232674963424     
  0.564574665363573      -0.596237607952750       0.685428472861343     
  7.396468661154580E-002 -0.387725617110047       9.788868148388290E-002
  0.463201425276854      -0.198137276463686       0.194894274329111     
 -0.252614696491832      -0.407285885760178       0.197490670124961     
  0.451782936466875      -4.143311332306190E-002  0.135473547638827     
  -1.06626240546891      -0.491755650188476      -0.695389615156409     
 -0.386611157592493       0.529121620462045       9.395578306310179E-002
 -0.473656298627204      -0.137361260722908      -0.285263124903537     
  0.133874908016488       0.103729590112606       0.150239408574767     
 -0.204140988688887       0.138536893117166      -0.457564484730045     
 -0.320855132343645      -0.300883316967604      -0.139785570306399     
  0.244987715011426      -0.209383538711930      -0.114456807382673     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.89363103269014        2.21455948659261       -3.15639939759497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.89576572664702        3.39033052301941      -0.586358291165099     
**************************************************
     Configuration num.    135
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735596732224781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09139917002931      -0.161921851709696       5.877330170314259E-002
  5.201600924649838E-002   8.02354542948680      -1.002716241176251E-002
 -3.673012123195053E-002 -4.198950152863313E-002   7.81427847371782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63344186566978      -3.561921768595654E-002   6.20414170498999     
   3.60234638001204        7.85449716659732        6.37597122721882     
   7.64496039546789        3.84241260627241        6.26801152490519     
   7.45858932274776        7.56054365886807        2.33829426996799     
   3.54218374911307        3.81561029804793        6.25178064927730     
   3.29228268457947        7.70383783809873        2.38999076106746     
   7.39822692879237        3.68347092755342        2.39086558317583     
   3.37403062370128        3.70836430607727        2.39506329995301     
   1.47293766937605        1.90245189885268       0.418420144560615     
   5.51111713827666        1.82166147977150       0.378206991743923     
   1.47310080223796        5.85047109471749       0.318069102224457     
   5.59771057912836        5.76582808833888       0.409499838998362     
   1.44141742507479        1.79282099181732        4.27250062393199     
   5.50351509825928        1.77150497001954        4.29469352228957     
   1.53354682575206        5.83744163113103        4.35889584222466     
   5.53734271258971        5.74660217664592        4.23914449259977     
   1.64893056058162        1.35887727907111        6.22529124294397     
   1.27052072571493      -1.280080984579920E-002  0.804411306908774     
   7.41453034739051        2.04197505601894        7.84393140890685     
   4.97091219253685        1.97584403208641        6.25423445505559     
   5.84200657315460        7.68211270546929       7.624284885717175E-002
   3.62324181661995        1.54403726218918       0.728559639579107     
   1.00812083320863        6.02383684570007        6.23895908740901     
   1.74859334405385        3.79911394456819       2.068415735178407E-002
   7.69464796987243        5.48204624989021       0.696285308255242     
   5.65855409550511        5.18222710458977        6.21094722667554     
   5.23693878154836        3.92013154144417       0.762736595213420     
   3.25337893072256        6.08307084252235        7.74854852539424     
   1.17365743204168        2.41439614789855        2.32439856136874     
   1.13275971773940      -4.606871466086703E-003   3.88603777975749     
   7.37307024682280        2.02212425327083        4.66784378083743     
   6.06749152190700        1.60152722325666        2.30810329013514     
   5.80680274580422        7.66365176383004        4.60714487775939     
   3.66080646860261        1.63438171685713        3.97865490930416     
   1.93705845270169        5.58691570025455        2.32476922727759     
   1.82398250700508        3.74044962175835        4.64431068660222     
   7.69626506263567        5.44593319431471        3.94713009645043     
   5.32101603229498        6.19990389746602        2.34820356784737     
   5.31493364126804        3.88530027172901        3.89994464576168     
   3.35429988075992        6.20557479977013        4.62085704787907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.291219511440     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.879668176501113      -0.496429574183351       0.454488480014202     
  0.703657899732511       0.497744921055700      -0.621824163589177     
 -9.779518343199414E-002 -1.180909254796252E-002 -1.257100201315127E-002
 -0.248947257332383       0.392169367805328      -0.185349691416433     
  0.345043285890014       0.564484900855783       0.218787461481088     
  0.530733204056657       0.170802913643489      -0.174220060255293     
 -0.227310044748728      -0.223856293835980      -0.412260278921386     
  0.403189778346294      -0.282975737975052      -0.297391686233034     
 -0.106881440967134      -5.088223172206360E-002 -0.205060581873868     
  0.448282915006101      -0.177301299407506       0.402358803613366     
  7.888989564503714E-002  0.118317030312041       0.647225457221032     
 -0.551597677497099       0.141116003801117      -0.691715090457437     
  0.400912313261596        1.91278652259941      -0.138934873635054     
  0.173510175157500      -0.115904842564782      -0.156385314332656     
  -1.01601745476926      -0.147093473541155       -1.10738996570984     
 -4.143407616371732E-002  0.404173224478988        1.11890538212676     
  2.748610041830988E-002  8.980883122820665E-002  4.548990897269967E-002
 -0.297083478358031       5.129753508147017E-002 -0.144037175853599     
 -0.252845889419471      -0.328098036583507      -0.287331666811927     
  0.579610813081280      -0.323440806005908       0.267095046118395     
  0.249248665258640      -0.141430711193494      -0.310635643782359     
 -0.300468271663353       3.107587728434612E-002  0.286191462680616     
 -0.272790850241896       0.729633977298904      -0.396459042941852     
  4.164924822474432E-002 -0.568224733126947       5.110332263566525E-002
 -0.399964651910102      -2.347558977479993E-002  0.321565734398473     
  5.384619991897238E-002  0.549488537757711       0.234538662541621     
 -7.649892101890493E-002 -0.154736148550235       2.200009979850670E-002
   1.02570263143413      -0.347945081799553       0.678458328858237     
  0.709634643577725      -0.655891566916189       0.429774274696952     
 -1.444942399555486E-002 -0.700625859932644       8.865872934154154E-002
  0.549750868139183      -0.161543796040049       0.301006115708113     
 -0.353751055364225      -0.370287535646964       0.178652124923071     
  0.384305022974511      -5.811946790481634E-002  0.159148623115072     
  -1.14403753523623      -0.473743477877865      -0.665922573074309     
 -4.022511152199450E-002  0.478678346399917       0.165890459737194     
 -0.422763144534237      -0.466237109473652      -0.203575230808902     
  0.196014627026406       0.297813542814015       0.427194871396591     
 -0.239519059461175       0.199818254601540      -0.291440570439754     
 -0.388426262246871      -0.166797760872316      -9.558104539056413E-002
  0.449050283554872      -0.204073586880265      -0.115168629837401     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.05471116153804        2.37333044057753       -5.46889206931616     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.28423788488669        3.71423854363492      -0.525340519480118     
**************************************************
     Configuration num.    136
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.769793904495618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09870521347818      -0.157238815510388       6.212036055808539E-002
  5.201326258826498E-002   8.02116853508211      -1.273822888085476E-002
 -3.675363852770539E-002 -4.201638626227229E-002   7.81928174329119     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63927651286881      -1.930502246014313E-002   6.20932676456410     
   3.60695912128560        7.85639566977312        6.37943101561217     
   7.65505808671096        3.84375660307945        6.26998823179371     
   7.46549595185431        7.56282171238836        2.34893968936307     
   3.54498735611896        3.81684646458006        6.25163074243124     
   3.29642671977153        7.70679209617865        2.39946977340490     
   7.40452835013899        3.68055135059102        2.39363136978695     
   3.38396502813181        3.69508018709894        2.40865373368119     
   1.47037582777060        1.90102383011504       0.396307820234536     
   5.52220757452304        1.82468891222917       0.390300871457731     
   1.47726549737309        5.85732278857173       0.317879309363358     
   5.60366583311946        5.76896356469120       0.398592919953351     
   1.44203972402947        1.78889681985870        4.27230518689209     
   5.50801983801388        1.79214344692846        4.29703904995820     
   1.53605366377720        5.83642661817555        4.36474739387792     
   5.52863530906891        5.75828976340564        4.24262451516237     
   1.65030242943427        1.36635532134850        6.22960408246783     
   1.26677487902849       8.933734016282002E-003  0.813109282341211     
   7.39996016895267        2.03876196235620        7.85427118420692     
   5.00220519595287        1.99142944301284        6.26810635287252     
   5.85414432801176        7.68043935741455       7.559485580061963E-002
   3.62726787117988        1.55313495757316       0.708528637386834     
   1.02291157328636        6.04055803856860        6.23323120980157     
   1.73448273765581        3.80479064330844       2.638213002958912E-002
   7.70780557309244        5.46743734921887       0.750252718930719     
   5.65764409485551        5.17146371974179        6.22398506001900     
   5.24132226742920        3.92591326260639       0.784381141992122     
   3.27114534234125        6.08162817415294        7.73854959951123     
   1.17637394427269        2.39644321661368        2.34952263589949     
   1.14359707627904      -3.347022918150605E-003   3.89552259952497     
   7.38213230876317        2.02331376649930        4.67122986360412     
   6.06931490589704        1.58660875987187        2.32354920493321     
   5.83542972401467        7.66466046148536        4.60664967271259     
   3.65344563531758        1.62987141343267        3.96693160516520     
   1.91268467488321        5.60088226954691        2.31786342068907     
   1.82299908733325        3.76115186193420        4.63362772014757     
   7.70424694130298        5.43132616690887        3.93976649664529     
   5.31290205496479        6.20058979611694        2.33109790212588     
   5.31021099159490        3.88236862395895        3.89680565827855     
   3.35638886835986        6.22131904712778        4.61199030017140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.340075507760     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.899904211679180      -0.534704072289504       0.468400358513810     
  0.713049616943825       0.552360198663939      -0.565855766510465     
 -9.140234242420486E-002  2.262416002951415E-002  1.690297319253721E-002
 -0.196187372324392       0.269096624872668      -0.203208911763375     
  0.284962203021810       0.515367520081872       0.352962843067788     
  0.461546175698460       0.133355691337580      -0.309583667260179     
 -0.111596302727046      -0.221833403813250      -0.395303158092825     
  0.165605476473361      -8.838399950254582E-002 -0.475631127311366     
 -8.432336517475043E-002  0.107500508535384       0.260781773859615     
  0.257734586269901      -0.178854389654366       0.312163811154449     
  7.288300966077804E-002  7.119502882402517E-002  0.715909164854700     
 -0.542617284776827       4.022728716971183E-002 -0.455640199511520     
  0.407356205495752        2.06056410912282      -0.144891012544935     
  0.129275837648062      -0.316659440656262      -9.239341029581516E-002
  -1.10625876816561      -0.102649033137754       -1.34656410536354     
  0.103289626471340       0.215764727502323       0.914601411173477     
  3.731478444797581E-002  0.122710680456496      -3.485321992555555E-002
 -0.265122230983107      -0.143177361879265      -0.249666689820396     
  2.935130942456111E-002 -0.245950826053524      -0.312040624430287     
  0.427462481304841      -0.332586442475896       4.293189132903397E-002
  0.257871374058972      -0.124065208975764      -0.387216090792383     
 -0.290580348309087       6.764354008435119E-003  0.365917654893051     
 -0.424250997283813       0.657014165583380      -0.136650587215549     
  9.142083726752218E-002 -0.624007757429772      -8.781108300462234E-002
 -0.353777228530178       0.161994310827439      -9.815564022259055E-002
  0.113261154893250       0.587579437297652       0.133405276382062     
 -7.491564601618046E-002 -0.195479685553221      -6.579971464835151E-002
  0.778020380798189      -0.362871498981524       0.708502217731399     
  0.701685188569791      -0.595030346518760       9.449420087611460E-002
 -9.908835608897001E-002 -0.801052269296512       9.419686361707778E-002
  0.504505984732212      -9.051134805778946E-002  0.343761478553367     
 -0.407389813411007      -0.283614006236207       0.148905111468574     
  0.260495349871615      -7.661678530801914E-002  0.153589622771135     
 -0.876926710479115      -0.391498352152613      -0.474248513889455     
  0.257731090044410       0.381631261812016       0.205336781175690     
 -0.316404103465300      -0.633733415025900      -5.574137771540611E-002
  0.143694640345951       0.396037216562653       0.626454909587199     
 -0.213228442823322       0.255555590663102      -1.694208879581199E-002
 -0.388117990942651      -7.052700548125707E-003  2.662861210577236E-002
  0.529544954602355      -0.228228423718622      -8.881985216923309E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.06693227131741        2.51508582563500       -7.46496255794946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.08754936936031        3.98285154364145      -0.518773157588963     
**************************************************
     Configuration num.    137
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.769793904495618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12828667476267      -0.128101328794894       7.246343677190713E-002
  5.203356468621984E-002   8.01593044044237      -2.436158415153451E-002
 -3.682642763154753E-002 -4.209959802608897E-002   7.83476751653139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65015968838876       5.431034142353456E-002   6.23730194570968     
   3.63579124671984        7.88110127269284        6.37531770978043     
   7.69697194104347        3.86213963715897        6.26463863386457     
   7.49430484653353        7.58961799619261        2.38441713042740     
   3.56226817799484        3.83419505306765        6.24989679809500     
   3.31556902599302        7.73117038883662        2.42774532412879     
   7.43330258420208        3.67259493912432        2.39229255761190     
   3.42528657102035        3.64409397607416        2.45744570002692     
   1.46100660389855        1.90481556394336       0.339632257164175     
   5.56431157234386        1.83149758730492       0.458287785430883     
   1.50127934724106        5.88920480414631       0.356926018988842     
   5.59891276872737        5.78578734372441       0.341198538359482     
   1.45995249581929        1.85625274355552        4.26495231097675     
   5.53011185931905        1.86655208838082        4.29694712250362     
   1.49602606150777        5.84454167720500        4.30818105415234     
   5.49507129013376        5.82604018714970        4.29342937793523     
   1.67442477798402        1.43451260029147        6.23884899055217     
   1.21567856523752       4.605143005005011E-002  0.782658522025556     
   7.38464355362559        2.02223221303641        7.85881763526099     
   5.17252625062112        2.02569604523474        6.28370563549004     
   5.90550231401164        7.63314684372696        7.83546747131016     
   3.61011329817775        1.59452490639199       0.692093015671871     
   1.01600275722740        6.18402930973088        6.22535365569257     
   1.70117976468703        3.74201086479036       2.784084162210756E-002
   7.71236578495775        5.45743963730691       0.911030543717905     
   5.68754522939141        5.24345496779961        6.28632606082221     
   5.26275608133917        3.92754796503724       0.848897523299594     
   3.40685712018342        6.01699611380652        7.80177205225062     
   1.27688859369776        2.26678425192182        2.40214435742455     
   1.22722437235336        7.94188612177909        3.93903281702987     
   7.47496065572522        2.02415164227334        4.72479396472116     
   6.00513665449345        1.51242679210011        2.39913410805793     
   5.98653464019009        7.66804874602977        4.61633589315631     
   3.54764698091061        1.56842928345102        3.87708962113548     
   1.90099908704609        5.68604689046826        2.32343149825312     
   1.77739506684020        3.74494243751832        4.60317044123816     
   7.74867165563970        5.43328986683893        4.02462450097529     
   5.26052461834467        6.25318946439737        2.28853066631501     
   5.23387867679657        3.91287612857042        3.90088772551081     
   3.42949070763037        6.24449039698258        4.56277886389610     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.244656603638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.308530313344410      -0.842650399185262       0.470855101635214     
  0.292559853432488       0.143610229471038      -0.234360979323363     
 -1.806884857377205E-002  0.326483305688954       0.273175241486130     
  7.699273492741356E-002 -0.226899975388893      -0.153554267713724     
  0.202855569919172       0.321282068157465       0.787088942503446     
  8.689600566529423E-002 -8.445517927208436E-002 -0.767654705437260     
  0.169079972531584       6.606257704458911E-004 -0.131594586575552     
 -0.452408067458133       0.509345470677746       -1.37431665594814     
  6.250043962190756E-002 -0.527427204538177        1.02199219706945     
 -0.585860964966678      -0.234149826035569      -0.476572675198949     
 -7.518953181340556E-002 -4.758070309616092E-002  0.179524247794022     
 -0.362454015236416       0.125355515829490       0.927228338803873     
 -2.059466295259137E-002 -0.543970779742900       0.316150128660470     
 -7.560393751935898E-002  -1.14249004548765       0.395604411222369     
 -4.077637924682183E-002  0.520130338838982      -0.318172277530768     
  0.502022572533248      -9.263035676337947E-002 -6.148057917873008E-002
  0.366039477265083       8.209903141838903E-002 -0.219222492845435     
 -4.480110296784656E-002 -0.457011852442228      -0.330736455140716     
  0.613474875164050       0.243310761992516       0.357262139127155     
 -0.650182015066026      -2.223552617987414E-002 -0.455796115083676     
 -0.265907127021930       2.590828565469510E-002 -7.131820809271409E-002
  0.390308685515436      -0.118832193882286       7.737306434188537E-002
  0.104821473956435      -0.462714092976854       0.426974846586739     
  0.173455016079742       0.652150664695390      -0.396670438290607     
  0.147344857119044       0.331614435563000      -0.799807602256049     
  0.125155004953232      -7.554770293262261E-002 -0.494054394686427     
  0.161846160839769      -0.268467807292345      -0.313105428613362     
 -0.505599543093030       0.106191112111864       3.382759405666032E-003
 -0.377161151312085       0.405943633033166      -0.874123646337736     
 -0.238351912041987       0.581300494658052      -4.000781821585829E-002
 -0.152839936320275       0.437996051376160      -0.368916145251149     
 -1.024136149183754E-002  0.358031199946034      -3.171606278320444E-002
 -0.577958396198534      -6.446705753041194E-002 -0.121743294563161     
  0.873883628015592       0.397963114986852       0.839847803941003     
  0.343443414293331      -0.357448548182331       7.530778170148668E-002
  0.235844434804679       0.255406408976513       0.370470758313721     
 -0.531080373059262      -0.228211356285815       2.767766151982450E-002
  0.391304647474536       0.174159845913927       0.492468794690550     
  0.219976709840891       0.178437131040321       0.596561112471573     
 -0.270340924576285      -0.373780689665627       0.381772837199785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.3813340963540       -4.39705005284214       -14.1317942703979     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.85464037644810        5.63451938081254        1.30616212097627     
**************************************************
     Configuration num.    138
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.769793904495618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13271946749642      -0.122089336093887       7.608544058292209E-002
  5.204123019966316E-002   8.01558629716547      -2.648234035383124E-002
 -3.683842661668293E-002 -4.211331514402680E-002   7.83732028271083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64829261669434       6.701766592878398E-002   6.24789775459922     
   3.64315497774516        7.88762597708959        6.37354118357483     
   7.70346503150905        3.86796874808404        6.26525435698187     
   7.49875950914013        7.59550787910614        2.39289050863157     
   3.56759924030675        3.83977625651225        6.25290752950708     
   3.31924401034855        7.73644508900835        2.43193056548083     
   7.43966460864714        3.67046030249888        2.39223290997334     
   3.43092762797390        3.63561176372885        2.46495227895705     
   1.45815979621153        1.90503959096973       0.342596467508984     
   5.56466131802151        1.82988557550690       0.471652012644661     
   1.50686587613592        5.89604166301490       0.372068006522128     
   5.59283253779473        5.78889934134106       0.337975057347897     
   1.46531790294302        1.87275206832299        4.26702264715792     
   5.53305369353582        1.87007377988162        4.30026421317768     
   1.48198151135372        5.85089170264012        4.28597213986226     
   5.48819718822079        5.83882628072569        4.30841129442869     
   1.69013470714469        1.45691855481901        6.22967137048709     
   1.20002625274249       3.086060523622267E-002  0.761893742110045     
   7.40709999756805        2.02665095540721        7.87161065342396     
   5.19221658730347        2.02419625610708        6.27277259257592     
   5.92046690051155        7.63347141036820        7.81711714499509     
   3.61399947978315        1.60042899266645       0.695055882659971     
   1.01304516529850        6.20877631910484        6.23620355165012     
   1.69818465749946        3.72893402130425       1.450770702068672E-002
   7.70811426929205        5.46920676559538       0.916661640423232     
   5.70054264069403        5.26792688213472        6.29340507048281     
   5.27370691584345        3.92059331987383       0.853286814630999     
   3.41661112430938        6.00303253818724        7.82807435942432     
   1.29672352241341        2.24492532907259        2.38050151363297     
   1.22484389657702        7.93562507613473        3.95081799470687     
   7.49543330686900        2.03615389544764        4.73379661424163     
   5.98626086496185        1.50496877397896        2.41334393665181     
   6.00252010913282        7.67180772053518        4.61653737568654     
   3.54129354494912        1.56147117086554        3.88131791830637     
   1.91409344997038        5.69684190123506        2.33094294643934     
   1.76706238423616        3.73826694928124        4.60764083783827     
   7.74234238916001        5.43052699243146        4.05316762146895     
   5.25694162122098        6.27408053543962        2.29412394770532     
   5.22040045237663        3.92991127600111        3.91589388798523     
   3.44286777988254        6.23886239373930        4.56125120408437     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.160178410290     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.011590506837617E-002 -0.870481394033108       0.452368349796708     
  0.158977003397031       6.521359392094761E-002 -0.215519532256923     
  4.877172677625168E-002  0.417400983244690       0.351108974684397     
  6.183627852592516E-002 -0.264508635138730      -0.179282551411323     
  0.137831002274826       0.283497243667206       0.764330985694375     
  6.592961681410768E-002 -0.101080208235304      -0.790258314675154     
  0.139044507677907       8.096512402328608E-002 -0.154171401945671     
 -0.435256073541611       0.579733260234675       -1.42643335712056     
  7.359882826655643E-002 -0.726688276283715       0.805200910231079     
 -0.391093670962793      -0.196588239982135      -0.661178300713340     
 -0.203062187675782      -8.575485216651245E-002 -8.085342952694902E-002
 -0.240991357653740       0.196050291612266        1.07356816532404     
 -0.135395399963372      -0.962540575117025       0.288916243201088     
 -1.608421918234532E-002  -1.11523248767021       0.467886851188382     
  0.172756106356886       0.533375720482742       0.217995733548549     
  0.601879239827921      -0.107330052818163      -0.190965136774844     
  0.393100455407036      -2.262534817559699E-002 -3.015828501623104E-002
  5.099616335161770E-002 -0.276023300251881      -0.241474793803196     
  0.322894299269254       0.240422431220414       0.465130004850895     
 -0.727312868158986       2.848829388131718E-002 -0.333127740522592     
 -0.449100049322259       6.655724738725574E-002  8.929523100803816E-002
  0.404720085428109      -0.165352718920629       2.532235205552475E-002
  0.235606107226170      -0.647658031471865       0.280601797352781     
  0.211990602928999       0.914980890782414      -0.318614285411785     
  0.223641192393260       0.215177631053280      -0.629702988384909     
  3.044148255855471E-002 -0.205612769532194      -0.484866082276227     
  0.161297672914198      -0.213113038598432      -0.292297317726588     
 -0.510733381085262       0.217150391022697      -0.153372511547944     
 -0.483212127257052       0.524923563992545      -0.635079940625339     
 -0.225789599364401       0.708503159995795      -0.139066001110328     
 -0.285691578622954       0.435155658622820      -0.532569879777559     
  0.101654199429531       0.428006753563194      -5.964778442156349E-002
 -0.661418283081428      -3.266442371556315E-002 -0.131788110980918     
  0.935920304829966       0.480331584917741       0.893085333399811     
  0.203873845597937      -0.482163910162014       2.649911289716128E-002
  0.327937348908144       0.529785007784020       0.281939799724771     
 -0.518045326503531      -0.287122800756104      -0.210269860276738     
  0.472476054702654       9.440855740087929E-002  0.394116479560841     
  0.264607786748265       4.220476064658271E-002  0.569236811625632     
 -0.460724257122282      -0.307256816598711       0.440782907114454     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.0968284363527       -6.38138249371857       -15.5654558714363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.38250751535611        6.34759587216041        1.53646149510254     
**************************************************
     Configuration num.    139
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.769793904495618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13559460317808      -0.116769743647735       7.933088325526894E-002
  5.204251278094384E-002   8.01482816466958      -2.780973631720418E-002
 -3.685038649937646E-002 -4.212698756044710E-002   7.83986472990435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64464126908171       7.792234393553060E-002   6.25888798567645     
   3.65013081097627        7.89345269689350        6.37191174667942     
   7.70831110694657        3.87336286977785        6.26565219434162     
   7.50087768339090        7.60055864720449        2.40104911950750     
   3.57331571423623        3.84599380553125        6.25665371908644     
   3.32262297327373        7.74056277376825        2.43557622154528     
   7.44475091515809        3.66758152764306        2.39251129376117     
   3.43525924135888        3.62862246908825        2.47040670321189     
   1.45564415569954        1.90220267067951       0.349835308170543     
   5.56268380249975        1.82635166109612       0.482635620581808     
   1.51131082171626        5.90156169731179       0.387558878262179     
   5.58511349461645        5.79120423720284       0.339865789052473     
   1.47060363537429        1.88516054085281        4.27057898311967     
   5.53514371458339        1.86794116101719        4.30596458984428     
   1.46907775670754        5.85894133650214        4.26504440164936     
   5.48284480914856        5.84991054168885        4.32295903401898     
   1.71221417414954        1.48256456059369        6.21846912842833     
   1.18553266587765       1.002542008268090E-002  0.737249370512371     
   7.43361972244015        2.03413289725041        7.89220363164817     
   5.19830116713465        2.02258094161651        6.25989836773954     
   5.92865331687162        7.63562778873994        7.80328990785366     
   3.62356988783328        1.60295080588959       0.695869794678042     
   1.01648177994679        6.22210063659666        6.24967018065865     
   1.65971223368446        3.68623299719348        7.83644400196594     
   7.70672225889830        5.48320180263703       0.912882125139577     
   5.71266670908987        5.28926910182420        6.29839395900126     
   5.28847365818267        3.91079499912798       0.854286237364607     
   3.45188269397324        6.03508577590226       1.271175432923988E-002
   1.30921350089950        2.23170009081054        2.35182501367078     
   1.21743229244617        7.93651375939509        3.95971317800349     
   7.51242664482350        2.05481797958742        4.73559383604390     
   5.96816207535479        1.50218353793139        2.42597917169892     
   6.00771330301822        7.67868280523114        4.61452598871048     
   3.54435592615150        1.56186850078969        3.89761352608347     
   1.92762984857936        5.70142035926016        2.33793745261906     
   1.75964751280076        3.73919361145684        4.61615575900653     
   7.72718565156057        5.42144541168026        4.07527709428068     
   5.25934776766750        6.29604581781891        2.30215739481637     
   5.20890224387942        3.94580235828135        3.93539895428645     
   3.44687819111824        6.23031344231401        4.56463008958491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.150076751437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142805924920536      -0.886956113967732       0.420957651340688     
  3.101724244558155E-002  1.171243324108025E-002 -0.205902536728998     
  0.139010654423585       0.519243307227894       0.442698756946150     
  1.378574295021694E-002 -0.282795723990018      -0.237785689036545     
  2.057146040214226E-002  0.253876764757966       0.710909719086670     
  8.520578192384959E-002 -9.259253567846226E-002 -0.754629960335943     
  9.170876610532387E-002  0.159666251674141      -0.200743827178737     
 -0.369850937416576       0.632714576456469       -1.41395387230187     
  0.115424699316850      -0.690323592881978       0.457345993379806     
 -0.141196719996708      -0.138599749068731      -0.803272094161687     
 -0.330984588905373      -0.164802585226660      -0.360114841260980     
 -9.720543403679387E-002  0.247345094694138        1.09851141903954     
 -0.212800784419934       -1.13681046896679       0.213257668307261     
  3.005240685550611E-002  -1.00909146172149       0.482353475813748     
  0.279838019402836       0.452872492746298       0.728668131567052     
  0.677276262369474      -0.159680346473734      -0.294395302181141     
  0.342910310736700      -0.176165610808556       0.208010283643930     
  0.144261956516421      -2.851009448911596E-002 -0.115591056960549     
 -8.783873532728321E-003  0.172327466137903       0.464076028359717     
 -0.677439491370933       3.551714213946506E-002 -0.177295568588257     
 -0.581552135293023       0.108905017435575       0.215954152315772     
  0.310325058044588      -0.210383540815292       2.915667213423690E-002
  0.248274807244340      -0.696854333210571       7.847055971295702E-002
  0.232460621825149       0.903283860682560      -0.171941056259359     
  0.259491353534143       0.108076791543414      -0.417816533410449     
 -6.765649593123538E-002 -0.270203129318377      -0.407520109309349     
  0.115639298309103      -0.122057278366513      -0.244955529876340     
 -0.403640602719433       0.311706192118830      -0.243820511713682     
 -0.482772516910258       0.561899007706044      -0.272859891894419     
 -0.195026613821703       0.736393132622230      -0.224478638761445     
 -0.421410830237960       0.336929865806439      -0.603637083064640     
  0.194289580150343       0.446687666389718      -6.156580939048876E-002
 -0.662203052342484       1.623415316170419E-003 -7.942033943969039E-002
  0.882569085808474       0.454105736600602       0.794260465878777     
  8.484079236586303E-002 -0.536869462763024      -5.202737870345464E-003
  0.381756349601829       0.647266678145659       0.124448452464347     
 -0.396988174049641      -0.234927337466516      -0.379527900990272     
  0.484890872028592       7.821938601063132E-003  0.288532493795583     
  0.255273949149843      -8.134215333333503E-002  0.481023281864364     
 -0.541900894218545      -0.200771325586943       0.433720937679001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.2805034967768       -9.39916062050950       -16.9030966240459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.77388972873483        6.96688484501852        1.55928588550214     
**************************************************
     Configuration num.    140
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.769793904495618E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07911550717747      -2.981650407481068E-002  0.115238956521596     
  5.179072020022654E-002   7.97480075316491      -2.941051653945820E-002
 -3.679619332411094E-002 -4.206503447292167E-002   7.82833521274827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55603871991433       9.615686750619229E-002   6.40300754821500     
   3.64760484759543      -4.324207106608006E-002   6.34329717361642     
   7.68466245240745        4.03766738812747        6.32550391340155     
   7.43596973571363        7.66167594418595        2.41917741473669     
   3.60300653124944        3.97055557173946        6.30924475716146     
   3.34687053670676        7.75521482563275        2.41063670288259     
   7.42819742328400        3.67324850808846        2.35706472720917     
   3.43588490535263        3.63704691226401        2.38192447969855     
   1.53400108028181        1.89199297155745       0.369003809603632     
   5.49623122381375        1.82038747192752       0.438716279998427     
   1.49647658146847        5.86212123568560       0.332631551304270     
   5.46131522218174        5.88208312883062       0.538532607087308     
   1.47509790609666        1.92902504196802        4.31282630098641     
   5.50517355398425        1.78981297857840        4.40453347846116     
   1.44263105471177        5.89346530088717        4.33218965246779     
   5.50160613411396        5.82319367523314        4.38673902432105     
   1.57856189269498        1.43175933527427        6.24314284240001     
   1.15522179411215       3.293727190436281E-002  0.786341769517690     
   7.38456980904964        2.05294125092457        7.91676915992272     
   5.09238945053023        2.02235657290236        6.39172096155314     
   5.76943421498943        7.77072598269038       0.132919648868962     
   3.60685216803876        1.53408195001967       0.846641156434460     
  0.856103053233643        6.09356812396963        6.16200102203508     
   1.76464097663657        3.74483090285512       4.608873394606500E-002
   7.64640127681701        5.56479667842568       0.820170481942348     
   5.65192886163817        5.41831283422684        6.40398106129814     
   5.20305176687127        3.94355197118252       0.826071050358664     
   3.36708825056146        6.24232759623446       0.105291135319978     
   1.28754669981340        2.32898793319005        2.34605292447276     
   1.05817775926660       3.815172519591952E-002   3.96279157342810     
   7.41210359108141        2.22082378880522        4.75824469777945     
   5.96924983499023        1.64914888452613        2.40126758905025     
   5.82562957393996        7.69710731860793        4.80348299946788     
   3.56919901438899        1.54053187914894        3.97727022131479     
   1.92817148018055        5.61713747155156        2.41505142442533     
   1.83177536953134        3.73005094014774        4.64437029051774     
   7.68453835694995        5.59804311755559        4.00833741105146     
   5.34042706201710        6.29584448675029        2.45550649423766     
   5.08914011325941        3.94707503498910        4.10551299394232     
   3.32237068910947        6.29414293846320        4.66949711736277     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.383022471528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.283870002254540      -0.102309781403676      -0.253295561814550     
 -0.292761420142891       4.870274629746670E-003 -9.753233295389935E-002
 -0.483603488293764      -0.664469507061384       0.164085746563653     
  0.630045368035738      -0.169927533459541       0.154086527774647     
  0.246860537247660       0.150366002494142      -0.261962888654103     
 -0.668977172837262      -0.717915504373245      -7.550295438363808E-002
 -6.823880768386681E-002  0.492636041860871       0.356716509781576     
 -0.501131559141600       0.447415412846346       0.393483655563397     
 -0.704870500064602      -0.649138318307857       0.308674286183525     
  0.530865218385226       0.464171353938866       0.872883062147883     
 -0.544673114770358       0.525487010472158        1.09929885671194     
  0.469997112863125      -0.359784655498165      -0.729353136038772     
 -0.581075737570429       -1.36302799990270      -0.112936276939858     
  0.112637235263726       0.728517176575841      -0.406529269814277     
  0.415311563260379       0.214305787821579       -1.14543571851832     
 -1.566385316442378E-002  0.107074560947622       0.347313203278906     
  0.779149707249799      -4.964922775554618E-002  0.389324301531315     
  8.434264897470779E-002 -0.341108731424241      -0.328319136301817     
 -0.215868631410778       0.524802132131578       0.360514353743240     
 -0.546560322143985       0.176877649926121      -0.688976747458569     
  0.121140496677836      -0.428069398952701       0.143823192144142     
 -3.479708605049537E-002  0.447392795518386      -0.513304379242980     
  0.775645749554710      -0.118988082970270        1.04101205366034     
  0.211761336083909       0.814158605954978      -0.270097314681339     
  0.256991768925928      -0.121979430280679      -0.166467929491688     
 -7.314300498559760E-002 -0.227736906741026      -0.453761740020562     
  8.531958867745627E-002  0.264552661717933      -0.116471305487816     
  4.517370057795177E-002 -0.563801637376783      -0.219933749937301     
 -5.853221450039735E-002  9.750398469271296E-002 -0.142137539403519     
  0.154022047920221       0.244103413794133      -5.081775900156987E-002
 -0.373435454167178      -0.155989416359327      -0.330383599723250     
 -9.397804833528495E-002  8.128985811559565E-002  0.311205918705630     
 -0.143296856980052       0.247293123362058      -0.403999183034141     
  0.456422777278714       0.215397347845469       0.580372652328341     
  0.165420550586191      -6.751502801366741E-003 -0.481512436357277     
  0.103256276729690       0.881014058015929       0.478092868774195     
 -0.864821930349133      -0.788222121480848      -9.677057622736970E-002
 -0.265993946844891      -1.703929916522273E-002 -2.553425956280038E-002
  0.318970203693048       0.105268890082758       6.726308613302200E-002
  0.264947931812537      -0.408554905167261       0.303011820207997     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.10705033153258        15.9513676060998        1.42644155390821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.53711558874007        7.64455750037631       -5.67303935453404     
**************************************************
     Configuration num.    141
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755344864896838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06988232925351      -2.143774667195643E-002  0.121547731080398     
  5.174640741687719E-002   7.97034269093236      -2.610170856543610E-002
 -3.678327109409518E-002 -4.205026191080721E-002   7.82558602759848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54918971182708       9.098739582882159E-002   6.41711230369926     
   3.64594555325378      -3.675052347647278E-002   6.33820649354780     
   7.67322834148490        4.05169911532121        6.33836627896334     
   7.42926000013897        7.66619809806862        2.42237375227120     
   3.60334021017040        3.98402437573375        6.31410718996379     
   3.34548616977807        7.75204132431137        2.40985609441192     
   7.42228785651310        3.67940764649513        2.36030820329177     
   3.43048275776399        3.64307220512716        2.37447230924546     
   1.53925566377915        1.89452806316992       0.382383107208871     
   5.48414090524302        1.83113883170771       0.448682840185698     
   1.49680603941828        5.86041201746468       0.333099369922103     
   5.45669022343913        5.89099309504009       0.548726174521405     
   1.46351122052988        1.91814126707071        4.31705282455365     
   5.49159689822129        1.80279279517612        4.40967605370186     
   1.45714000144760        5.89500892071013        4.33083983417210     
   5.50374736526265        5.81968570836118        4.39943181600777     
   1.54988101026220        1.41444951279043        6.23016036336963     
   1.14197071962794       3.969501788439950E-002  0.803170825463606     
   7.38397690799863        2.06731600031079        7.89632564076962     
   5.07741226522290        2.02216902518026        6.39335012773021     
   5.77208286746638        7.74698787475268       0.163236578995932     
   3.61003206300291        1.55496746235754       0.845333049706280     
  0.843297634506341        6.08194581320541        6.17708402574630     
   1.77586963966348        3.76729117742041       4.796512274634067E-002
   7.63049756113252        5.55161278764948       0.820402588564184     
   5.63921485510978        5.41087411580259        6.39660280514373     
   5.16671563168041        3.96244196098662       0.829031223217769     
   3.35511732631471        6.22785155116900       0.110463723485564     
   1.28401270412146        2.32897121378377        2.33566118836070     
   1.06958239545164       3.792853625830981E-002   3.97752057703469     
   7.40336267768889        2.21990457123212        4.79545865223306     
   5.97623740916567        1.65291514521116        2.39318237082862     
   5.81222336874884        7.69036473256259        4.82452593033400     
   3.57318271602462        1.52233183143523        3.97586421942199     
   1.92445110621864        5.63000938502860        2.43514193729769     
   1.83992173160495        3.73180032396217        4.68389901264587     
   7.66892779836436        5.60741351592649        4.01334525602811     
   5.31925742645839        6.27582379639302        2.47824695830056     
   5.08332211546293        3.94646099083258        4.11880462635568     
   3.33157840086782        6.29450950361532        4.68067827876606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.373949159446     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.188469092344844       4.649747777523397E-002 -0.356257732460636     
 -0.303814708856984       1.322056163353799E-002 -0.146012601930047     
 -0.424042481342490      -0.850182402381690       9.224299334615227E-002
  0.547313282558976      -0.281998343171769       0.327935035896129     
  0.227644625324481       0.114154665979881      -0.256395128006653     
 -0.615430376095534      -0.731631218723023       1.306637938511555E-002
 -0.128660287623041       0.548681687286119       0.400438290175981     
 -0.483138528563930       0.503701361487258       0.602172706442299     
 -0.809939979357125      -0.446357615496828      -5.377922537279179E-002
  0.811632551816193       0.449296195608543       0.590137765192567     
 -0.685463698774231       0.452876891205147        1.11300943485886     
  0.374998664543019      -0.643871246445394      -0.677123665897935     
 -0.447170400434457      -0.966235419275585      -2.563873246178822E-002
  0.312871300711412       0.622198871272891      -0.337305425552738     
  5.103921850554472E-002  0.138016464419602      -0.827919146987463     
 -5.813591076750710E-002  0.114927406242533       0.304697230421809     
  0.999908005845346      -2.058773880295891E-002  0.712133220571612     
  0.208694815674517      -0.389483272840679      -0.400043154873723     
 -0.377549144726599       0.511052937586092       0.579794803661012     
 -0.544720969522753       0.115913197726315      -0.512959956864719     
  6.772313598002686E-002 -8.932053518393107E-002  0.117159885042829     
 -0.213843181735627       0.290180220559753      -0.430757074788686     
  0.970957817398429      -7.118984015794942E-003  0.813391274917166     
  0.119305708863459       0.437609407564744      -0.113542841526363     
  0.299403125741729      -4.010053722291296E-002 -9.570940522460007E-002
 -3.593302369277414E-002 -9.523191039264590E-002 -0.257350410794479     
  0.263186008849081       0.196226030868896      -0.154797772991257     
  0.166612348162754      -0.374841203256480      -0.234631016007331     
 -4.186451352010898E-002  0.117673003183595       6.958060519138187E-002
  6.410435397033346E-002  0.170072759295495      -0.215771960681612     
 -0.467105444555428      -0.183212336203837      -0.603174341704230     
 -0.135104346814921       0.136345957124002       0.381223758243855     
 -0.100704657798114       0.357982138094776      -0.442890825724041     
  0.371427031523897       0.314473207502734       0.558971671001849     
  0.198136970596128      -7.579134811480269E-002 -0.652925593413991     
 -3.534801241361846E-002  0.628857521449248       0.176419716977643     
 -0.624369058425438      -0.768351061394525      -8.852266094305833E-002
 -0.185070004047162       9.195194849224643E-002 -0.207150578320130     
  0.307581604224438       9.024286680058497E-003 -4.794767075386255E-002
  0.155916155163955      -0.409426258934413       0.273321792262163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.403347254553888        19.3864441391149        5.51855075653600     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72388025778889        7.37609721399506       -7.50161837098196     
**************************************************
     Configuration num.    142
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755344864896838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90887815046002      -0.100013887052493       5.631394927371036E-002
  5.163061606196051E-002   7.95814321443803      -1.821967977172492E-002
 -3.705942647669026E-002 -4.236595993927081E-002   7.88433767309786     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44492212878514      -8.418102806325987E-002   6.39044645970868     
   3.54255985388384        7.85525473845781        6.39493500719694     
   7.57796607573536        3.96727915822237        6.32802564517304     
   7.33705000200417        7.62519967247623        2.41034225619559     
   3.53783868297819        3.95329851213910        6.29142569686283     
   3.41205341506397        7.70618115986933        2.53821612162724     
   7.25243344161745        3.65659104327893        2.39815419931051     
   3.32642944001532        3.66714517377882        2.43424226705465     
   1.51703733613689        1.90375832719362       0.458323272985787     
   5.48705318418667        1.89052003851502       0.411047308015209     
   1.53724752875680        5.82104492558893       0.418065322094937     
   5.45384953354586        5.84323714483859       0.520370424083498     
   1.41848296937591        1.92117733796607        4.43912220687548     
   5.39903276298749        1.81524670275164        4.43512131739983     
   1.50273882092756        5.84771622444849        4.37751128811079     
   5.39687505622427        5.79169163982348        4.41299464917904     
   1.76513134402222        1.46334840479286        6.45770377211088     
   1.24950870838592        7.81304003210352       0.661319922039053     
   7.38372971037111        2.16198095824057        7.92788333381355     
   4.97779886211234        2.06312719562188        6.41254068956186     
   5.72566481848075        7.73593816439586       9.657607291998575E-002
   3.68713870966550        1.61825663827746       0.905455324563288     
   1.10663873273596        6.15324864230778        6.29360625255664     
   1.86288825895699        3.84144831091249       0.120839431738324     
   7.44431212936107        5.50780957206154       0.746636103785946     
   5.50907375102803        5.39462459450832        6.35420760210909     
   5.10863315570396        3.95321101751453       0.809821086792318     
   3.40703127102272        6.15945315176789       0.131648077889974     
   1.15402990412633        2.21661275728891        2.33490973801290     
   1.16268681699655      -1.687787376306429E-002   4.08756107494872     
   7.27779658442497        2.14085102178454        4.78327966237291     
   5.86222803117206        1.68272530629993        2.36757615879734     
   5.66498359809210        7.72826599502753        4.62817245683950     
   3.43990099489998        1.53351822203323        4.16759234644082     
   1.85876681239223        5.54616158506960        2.34579400882313     
   1.74169406431458        3.76423482289125        4.70360841382539     
   7.53482255638503        5.50933161063878        4.19073505204933     
   5.28232449284744        6.12936474409843        2.49600783372176     
   5.13713367570811        3.89149072405747        4.08455643083762     
   3.36122685550780        6.05129283633566        4.64072426808518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.067154625343     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.122630390945695       0.368391232993366       5.488226686811104E-002
  0.355282798928478       0.122235613400288       0.163332240350302     
 -0.671715788161356      -0.113504029480934       0.441608592008624     
  0.466460380310813       6.477331687804443E-002  9.374130553932054E-002
  0.360859816538824      -0.127362426477316       0.794343603463029     
 -0.385385752000232       0.122887469887882      -0.723151903308242     
 -0.142636183476976       0.674557798508721       0.114360807711915     
  0.445313428942220      -2.784659444814468E-002 -0.393847337326980     
  1.510361544333587E-002 -0.632235017555160      -0.419917372650606     
  0.135438240258315       8.420429272488711E-002  0.380207382822481     
 -0.458709148822769       0.575217640288980       2.091342353079818E-002
 -0.572820756852716      -0.603968243274786      -0.930346474213890     
  1.227525408993226E-002  -1.28944610199774      -0.434434421023699     
 -0.204337306019295       0.317426993026116      -9.393257473033517E-002
 -0.593487195015555       0.138997288551017      -0.718191555484033     
  0.669380595506100      -0.185140697348404       3.821687334637203E-002
 -0.356979749961832       0.140010413550692      -0.386098210768114     
 -0.179572549388583        1.05014332014216       0.513529894653238     
 -0.915799065677084      -0.303872619704554       0.154627718395202     
 -1.971212768723011E-002 -0.256426904479320      -0.223526977948289     
  0.385995330576443      -0.122168667797617       0.231582946775382     
  -1.45358851337651      -0.445551872399277       7.692438288800545E-002
  0.256060088529008      -0.404305602500565       0.375470523049769     
 -0.205155756519618      -0.132936333352982      -0.130717581788033     
  0.882748745789067      -0.124588140943262      -7.478173001289682E-003
  0.636922696832184       0.116971728585114      -0.135680383300793     
  0.312883201292517       0.154775400252425      -1.085254386931311E-002
  0.111172626416401      -9.023157478526157E-002  0.122479318262192     
  0.302215743775421       0.107773306542514       0.470153503855864     
 -0.128915698267857       0.178784423608505      -0.138584612077288     
  0.388045981932528      -0.373983366369656      -0.131192838715519     
  0.366380322745695      -0.538326900899308       0.443846780564373     
  0.171770941004264      -0.125678806853798       0.325125166305018     
  0.578091736877271       0.261937337011211      -0.392052481502962     
  2.725140472767390E-002  0.311158896734715        1.00851339705232     
 -0.153957239376347       0.396043465956830      -2.775618567242804E-002
 -0.404709187359441      -0.170932597713602      -0.426987293207993     
 -0.161622125886257       0.646707886796230      -0.271024709551303     
 -7.560254657480736E-002 -0.192929971595994      -3.363204097224849E-002
  4.233782365783496E-002  0.414873098950049       0.186847877925912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.9173118693047        12.4384922497079        7.59529238620806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.41277461423767        5.22942783284530        1.39428026928559     
**************************************************
     Configuration num.    143
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755344864896838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91300897906385      -9.328920641643013E-002  5.824259199527718E-002
  5.165770867193963E-002   7.96078752149170      -2.035557544772272E-002
 -3.706205680458492E-002 -4.236896690343544E-002   7.88489727144519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44965575268764      -6.800122597911497E-002   6.39197913161806     
   3.54111059689280        7.85635436036255        6.39283949860599     
   7.57728884872203        3.97395884845686        6.33018854505352     
   7.34521237711912        7.62782584429228        2.41934835105677     
   3.53963158187679        3.95688828105452        6.29269029475576     
   3.40886952066259        7.71155818226709        2.53579066514094     
   7.26354063709028        3.65855879963638        2.40155219659491     
   3.32484444768143        3.67042448968344        2.44077287720911     
   1.52037794315878        1.89905712573756       0.474311631175470     
   5.49582119872573        1.88927845024363       0.420497105686900     
   1.52381421094073        5.82397759754288       0.401255460619056     
   5.44514704934867        5.84472211761669       0.523307639164656     
   1.41073103779006        1.92625042751135        4.43876440992854     
   5.41275520379330        1.81993057440971        4.44112569333696     
   1.51401837986579        5.85431010598389        4.36930291417388     
   5.39330990155920        5.78546930594977        4.41642750379228     
   1.75823546872532        1.46342817994697        6.43475119446219     
   1.24757279417890        7.83160136370109       0.642375516070279     
   7.39107213029679        2.17077080035907        7.92131665283219     
   4.99104886577061        2.05968159361751        6.39873406566407     
   5.74981643211846        7.75146465350250       8.919377084500051E-002
   3.70122087874645        1.60715813395687       0.905753274693553     
   1.12169351732346        6.14131165408788        6.29915532796596     
   1.86121675730764        3.87169943510623       9.863698851211562E-002
   7.44778272246915        5.51603934051207       0.727182716123598     
   5.51081976241759        5.39907941758141        6.32090636208635     
   5.10179345762409        3.95930231001838       0.837050737840582     
   3.39611287568092        6.16556114846260       0.123898270269315     
   1.16753198588235        2.20738266527362        2.32921360387746     
   1.15372101723069       2.435718970561109E-003   4.10794837976554     
   7.28863199036519        2.14698444564194        4.77454964021008     
   5.87148863458868        1.68050034115323        2.38522922192601     
   5.68119079608665        7.72936634560215        4.62065685205339     
   3.45453781594908        1.56064051815815        4.17304152560809     
   1.87444572353976        5.55073734609737        2.33965514226333     
   1.75071419374174        3.79656355457994        4.72007701569996     
   7.54873151928079        5.51396097850189        4.18365096761472     
   5.26687680614506        6.13814718660440        2.51121737052832     
   5.13624439356699        3.91223426770910        4.07622158307452     
   3.35411122372818        6.05472732780888        4.64117333114712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.059085330256     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.210376163726805       0.264829954989691       2.595950929077085E-003
  0.343337343550323       0.218506079547149       9.572107107638793E-002
 -0.525452564094498      -4.599400739404369E-002  0.359182739842342     
  0.336327840122635       2.656750937473928E-002  0.115402897978089     
  0.316533848111956      -0.188461967024516       0.702935709022079     
 -0.277964286391505       0.170897445621893      -0.611245651862307     
 -0.225369597099041       0.734022076753186       0.131619542349795     
  0.514568380885971      -3.013062245291936E-002 -0.302472166687318     
  8.690492726558868E-002 -0.488949253893587       -1.07615592924727     
  0.165134052657161       0.110745782129040       0.208528847864001     
 -0.244425351444638       0.697770553347532       0.150468020775174     
 -0.452230031697946      -0.409923256827305      -0.892082173064250     
  0.268674502221493      -0.927058833712269      -0.301669010597881     
 -0.337217289283106       0.309101408660593      -0.181730493218093     
 -0.867098368076839       8.341480228870812E-002 -0.552981870520079     
  0.761782327269198       0.154755298843586      -0.157737470559889     
 -0.307928367333605       0.176651001312409      -7.501891200022490E-002
 -0.176291214913846       0.867322867636720       0.625062365029224     
 -0.992527719961074      -0.282065230997822       0.271179496569533     
  3.479862613540017E-003 -0.197491685344681       2.750293990345302E-002
  0.217335858457641      -0.311844820931235       0.335061373065694     
  -1.50186237562906      -0.397492604791382       5.097970551910633E-002
  9.829857654295922E-002 -0.224685460684454       0.276642628829255     
 -0.265141775494345      -0.582729679801598       5.146883595615452E-002
  0.771449073790396      -0.163861027274697       0.119965945272836     
  0.595797688066128       7.637306174014617E-002  0.291714977336662     
  0.410960459418524       9.252235228230263E-002 -0.194336515674158     
  0.255000826904007      -4.726565422467326E-002  0.141586166820923     
  0.212351492024476       0.212242989307377       0.763168752460790     
 -7.533584190858507E-002 -5.980751796724682E-002 -0.280658904342946     
  0.317735284333255      -0.280782321741039      -0.108912522396912     
  0.401381924089834      -0.479809609865328       0.337566765856670     
  0.134964921558220      -0.156271518560717       0.371803688013272     
  0.499086835471694       0.120175321945704      -0.487401243824896     
 -0.117784724876503       0.431652462187646       0.864416298094895     
 -0.291513145539499      -9.342027846715460E-002 -0.224083527837398     
 -0.397580194142000      -0.153887985441311      -0.486846283316069     
 -8.461331823960870E-002  0.680843278106777      -0.478308338247101     
 -4.714656445649548E-002 -0.453637438660666      -5.832859028631601E-002
  0.253056018089416       0.529352717148537       0.176584973426415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.1064272003134        10.7286395784594        8.37311652652479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20514250815933        5.80810804761343       0.814168534899802     
**************************************************
     Configuration num.    144
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755344864896838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03671570974133       1.217278661094303E-002  4.113419733533406E-002
  5.175822371049982E-002   8.02686595673901       4.983523682516060E-002
 -3.702712475927480E-002 -4.232903294419681E-002   7.87746553094924     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60544266353840       0.173769644460552        6.41591506826736     
   3.65240465103234      -2.393907112119369E-002   6.36186219516363     
   7.62445232039335        3.99196410571360        6.45224673598405     
   7.50818936956845        7.67359285219713        2.54172101222356     
   3.62050741120330        3.99668585327339        6.43763197266585     
   3.32201935862810        7.85084619148356        2.42126100865856     
   7.42796949831233        3.76860509975410        2.42691523842261     
   3.41461432194282        3.79277012399819        2.48558717995757     
   1.44247880312325        1.97059183673292       0.400584956629927     
   5.53294408967111        1.81755639364899       0.496138904314613     
   1.51069507719695        5.96027458795403       0.470848054750818     
   5.61809418612583        5.86714876597123       0.503872126347267     
   1.59691845009230        1.91035606417710        4.33941283296406     
   5.51334389641070        1.85541929228288        4.41739694082750     
   1.52715733044481        5.89595274062199        4.44229905378157     
   5.54455782883568        5.93793592508042        4.42099308790379     
   1.73836770557381        1.45321757001757        6.29064827391245     
   1.21507773540325       2.983190365561287E-002  0.721656708730458     
   7.40835844917311        2.24917678033876       0.142128689789803     
   5.08531396848665        2.06155861260020        6.29893303328789     
   5.84857468801630        7.83079418757180       0.104935488637868     
   3.51558818274130        1.50683452898964       0.716519206503575     
  0.862941409366175        6.09223644451625        6.42221963709367     
   1.86369833112131        3.88316623314017       0.107850672802944     
   7.69784412285457        5.58246294384919       0.890499600013235     
   5.60730048010286        5.45507051002987        6.43236984913098     
   5.15295896627609        4.01655057414126       0.772181862476660     
   3.34114401994316        6.23427540976638       6.582025095025988E-002
   1.32121218632035        2.32791624106554        2.41870353013796     
   1.21080686495705       3.453080599456582E-002   3.95039253000190     
   7.42221569919831        2.20611537403623        4.82099374805789     
   5.95894510788049        1.65660786559438        2.51716118098508     
   5.86246449565852        7.78654331767447        4.72845643932304     
   3.66299257272006        1.54017019856768        4.01563872536892     
   1.85049897532653        5.70756729958868        2.45486326991153     
   1.91723461956840        3.78242510640771        4.70197068945569     
   7.64812108037908        5.62250178867442        4.10850851850675     
   5.36711948699648        6.30229729339108        2.39573422424724     
   5.24783556634606        4.04044979664933        4.03808679297931     
   3.39008497520528        6.19460258501338        4.67970384686457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.322321037158     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.120559178884018E-002 -0.582023744457186      -0.707207327242691     
  0.135310764033116      -0.303777308458598      -0.189924120524372     
 -5.756564738458742E-002  0.684764661159232      -0.955258356735716     
 -0.362768273446487       0.128523301358905      -6.978373377975132E-002
  0.210849040020602       0.328840714467738      -0.351927415915959     
  0.287058804292627      -0.588963912332896       0.154488497887602     
 -0.500171500574189       0.181837989427303       0.970742219223025     
  0.168865191474454       0.235065281328465      -3.911172417071345E-002
   1.19800465629147      -0.512566929983390       0.359348675301894     
  -1.01560585637790       0.482653925893303       0.101065152525010     
 -0.147837543469577      -0.295509744896955      -0.302196392414302     
 -0.821802129167305       0.831947501182079      -0.365177800758287     
 -0.784395947620192      -0.218245707600833       0.468451533155238     
  0.542401607504996       0.404470900232407      -0.413046399994618     
 -0.714512037590594       5.896338685056885E-003 -1.939082367248293E-002
 -0.218699150780291      -0.850599858749114      -0.123756807194250     
 -0.231594897719941       0.209095960125697       0.332393908899084     
 -0.595140779613094       6.380201255419882E-002  9.905152975571614E-002
  0.269534445895298      -0.125888579499203       0.262103694252028     
 -4.207163850860161E-002 -2.798063788712500E-002  0.723457893868484     
  0.204180322581627      -0.219408591182626       0.185794456420008     
   1.16510445130023       0.586668478915841      -5.342197731641850E-002
  0.647815877180171       0.137817168968223      -0.314064852820490     
 -0.637035839757125      -0.623956407061572       0.189633041304916     
 -0.472520559979905      -1.538824486164951E-002 -4.374744980146170E-002
  0.528797071275643      -0.152048661885125       3.785668324060582E-002
  0.303836521084686      -0.601073838204467       0.213358037224369     
  0.362695785527394       0.119204703253946       0.238093526467708     
 -4.025026171101781E-003  0.279982436770491      -0.351057779088340     
  0.107869345475220      -0.173085977079269       0.282744208673120     
  1.950090159654759E-002  4.134000812972671E-002 -5.701280069860854E-004
  0.294486895670492       3.029045152067199E-002 -0.727620222419841     
  0.228401782051109       0.148475013803637       0.382051786782967     
 -0.410320046862705       0.154667808132909      -8.507908278793161E-002
  0.485622282280897       4.670909722089447E-002 -0.375624563545165     
 -0.212679996244089       4.135145627895422E-002  1.658654156588819E-002
  7.436799605271227E-002 -0.205431480882133      -0.122766592856697     
 -0.246725898488439       0.318649280334542       9.635094091478541E-002
 -1.437657670469349E-002 -0.168372234548463       5.307439955728656E-002
  0.301949171646456       0.232183282680418       0.443139744292605     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.45466198794634       -10.3892133931773       -13.8761530548346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.83307090591233       -4.33615975745787      -0.845862962155803     
**************************************************
     Configuration num.    145
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755344864896838E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04260924100637       1.438785881517717E-002  3.817032553538662E-002
  5.175465949967772E-002   8.02872770859693       5.318378963864560E-002
 -3.701582839033923E-002 -4.231611904996480E-002   7.87506224531759     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.61357378881684       0.178112305469362        6.41346667925071     
   3.66603762232086      -1.987805624277671E-002   6.35542339403480     
   7.63195570808975        3.98774284900540        6.45341224360278     
   7.51006397304501        7.67248563141899        2.53727362234860     
   3.62769294906746        3.99873541208382        6.44406394090317     
   3.31886336085098        7.85039220438801        2.40946161159438     
   7.42876392862046        3.76987440312381        2.42694061373111     
   3.42420352666072        3.80536615294315        2.48363884052904     
   1.45300663828005        1.97428156156911       0.399189635870240     
   5.53439619774955        1.82847909261286       0.477909254282878     
   1.51599439108630        5.95276825683412       0.463620595214355     
   5.62844094535297        5.87032196378664       0.503801076734613     
   1.60237919236529        1.91858658386110        4.34334917321841     
   5.51116646792493        1.85680176002128        4.41866321173301     
   1.53050494914712        5.89286225239448        4.46070796457963     
   5.53303927973092        5.93334596126288        4.43652214994051     
   1.73289912687838        1.46666296876123        6.30443584595230     
   1.20385330156597       1.740023808577705E-002  0.726689526785708     
   7.40648695491347        2.25173242987650       0.125989613643718     
   5.10045178419835        2.06344639116395        6.29893415878936     
   5.80928394010067        7.77903964684161        7.95237352776883     
   3.52147565795407        1.50858576002556       0.724259151834056     
  0.873184174713191        6.07905259098920        6.45325576775163     
   1.83802999381141        3.87488490070245       0.111257105292298     
   7.68863632181625        5.60208805661740       0.906433087001348     
   5.60295676452871        5.46116993610952        6.43038493808070     
   5.17109292024697        4.00959396628928       0.775753921810911     
   3.36312994091407        6.26384157880651       5.789203561537198E-002
   1.30018055174503        2.32979014696174        2.43016993413224     
   1.20189453315767       1.587859385588243E-002   3.92143679183467     
   7.42810370740596        2.20159352839184        4.81442767932536     
   5.98396112350718        1.66202178344010        2.50931435287838     
   5.86618544489777        7.79895670132420        4.70957798881788     
   3.64224565845597        1.53894234978766        4.02533534817452     
   1.86430461036177        5.69406558926384        2.44736794044166     
   1.90724557205174        3.76417478093464        4.70824964125938     
   7.66164997910866        5.62573065481662        4.12719789426617     
   5.38621594731652        6.30273398130347        2.39677566097503     
   5.26105427102499        4.01565526965576        4.01945189833079     
   3.39700633764677        6.19728325342267        4.68419866087668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.315995778728     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.821860755068715E-002 -0.597261150644401      -0.724831804072972     
  6.553420677186987E-002 -0.283653730241606      -0.216111555582615     
 -6.086577788618485E-002  0.682977911332109       -1.01993128743231     
 -0.347912580925032       0.166450492718248      -3.331241690648543E-002
  0.102102330086571       0.312387746868176      -0.337799691437757     
  0.231221494885122      -0.604947474909646       0.258418585557443     
 -0.474512808304019       0.172372675944824       0.987725239924583     
  7.286789239119869E-002  0.108383158602015      -1.356884573691176E-002
  0.947546327946343      -0.722024241993861       0.530539446977670     
 -0.894905464443988       0.343803956759856       0.347886846687405     
 -0.202675028511962      -0.152420923787031      -4.428671818222681E-003
 -0.858218129515615       0.805702754138975      -0.348747788899408     
 -0.965221222694260      -0.656319891075235       0.337067574014831     
  0.628238602243879       0.342497838156561      -0.679942004449826     
 -0.752989507340895       5.902728919329417E-002 -0.242201450149780     
  4.540832022168626E-002 -0.685769195437581      -0.398418434245566     
 -0.167613565800330       0.100165087775710       0.178895869805629     
 -0.472650355116252       0.246423563593962       2.293215655949759E-002
  0.317596151811881      -0.194321388429261       0.306506383508101     
 -0.148360160395657       4.744135239099285E-002  0.733684641634275     
  0.204576037641694      -4.281211459512610E-002  0.271970548882382     
   1.13998811952449       0.648097183569605      -0.133990074691269     
  0.597364262966490       0.188938073780635      -0.542952076441015     
 -0.388263858469029      -0.446990719406077       9.751898717932431E-002
 -0.208072001315186      -8.220640936876279E-002 -0.160761032898373     
  0.541643312846977      -0.263878391999072      -2.167768109512608E-003
  0.195382661951870      -0.476466535069136       0.135085561928404     
  0.100741850382489      -0.159825167245493       0.344682873901179     
  0.159737099223736       0.286855946756159      -0.492963490426484     
  0.296089584882336       4.131068539080200E-002  0.558684591331815     
 -1.843181067970764E-002  4.639737691867751E-002  7.790981407756696E-002
  9.662489295162864E-002  1.721826543771179E-002 -0.712268219481641     
  0.135336153328509       7.599575987611209E-003  0.498540067842127     
 -0.117806104736329       0.153679253011674      -0.109898367507304     
  0.492832381077671       3.995703719822916E-002 -0.348397332547028     
 -6.280892226776484E-002  0.413623226610209       0.114198072189357     
  3.422386530854393E-002 -0.255019161295314      -7.719363512204203E-002
 -0.392170482250687       0.262139706320152       0.132656755607041     
 -9.342396876550921E-002  4.145668596626893E-002  0.214355455206934     
  0.254881816996872       0.115582077326283       0.444075623891575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8602667453014       -11.2430345071572       -14.5548349719289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.15510731543249       -4.83219088293976       1.015337926310815E-003
**************************************************
     Configuration num.    146
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.753841021576240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05016730805134      -0.166501527026710      -6.915515776861383E-002
  5.178802090251535E-002   8.07557336583664       0.111067710908079     
 -3.664347143755420E-002 -4.189044436311971E-002   7.79584385931915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68029516000353        7.86743251237946        6.32099424699346     
   3.60970592458794      -0.103020615488848        6.29075521053771     
   7.73983057689886        3.86928529405209        6.22899077133045     
   7.55197320724887        7.82134169710883        2.34309617653444     
   3.68979417973248        4.06986872244460        6.24116365811431     
   3.53051865609929        7.76841407709288        2.52227192486212     
   7.44209921189638        3.63268027868069        2.22859553647019     
   3.44985390911111        3.54514661759753        2.31998877032089     
   1.55682927371036        1.86305662628574       0.356337916457300     
   5.54474877501263        1.89305306718885       0.335125349723855     
   1.61456148257826        5.85093691379984       0.456545923457254     
   5.60003991204596        5.83337212825100       0.478331620607196     
   1.51996019276390        1.84804373187868        4.30362159805528     
   5.52427171235651        1.77497709308512        4.26117799078996     
   1.61851692895529        5.85828684434752        4.29053995013817     
   5.66096987160971        5.80176083552247        4.26846085703827     
   1.70579801023455        1.32380971132558        6.17501247618442     
   1.29203885498787        7.98432905203020       0.753902334549445     
   7.56931631397378        2.07682158295097      -1.924385001272915E-003
   5.00388548796447        2.00415813185058        6.20212994758369     
   5.93877357703683        7.74727543344563       0.161943052706728     
   3.71734753299592        1.48683874544033       0.693594410391090     
   1.27717138608157        6.03710510348673        6.25040926145628     
   1.99184255126984        3.78138637645602       0.170410085951666     
   7.82383335029367        5.31659987906287       0.552064240461396     
   5.82743095741517        5.38886014404333        6.19036648746039     
   5.30393897665368        3.90780240028466       0.755804605515451     
   3.51619452337419        6.07832736693185       7.900293869168963E-002
   1.13593864014277        2.20993182062893        2.32358709342344     
   1.14140034623348      -1.185756797791751E-002   4.00162965456931     
   7.36492757001841        2.13612983130165        4.61096791890850     
   5.92947959508179        1.68135705545259        2.33325963039715     
   5.85068614584068        7.69048624867339        4.68924302511189     
   3.57985842845049        1.46037023137256        3.94520518623220     
   2.17505972163789        5.62468714285544        2.37552010871019     
   1.90159240380732        3.75341728465942        4.63113707337154     
   7.74982969449353        5.47989913008227        3.90396619015610     
   5.55099447497961        6.30778054825943        2.38408066001562     
   5.29809470006602        3.96848376992012        3.87687642384660     
   3.51521566539613        6.17003445038248        4.62070340780330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.228795614086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.218038150688426      -0.206806477170393      -0.663227950425772     
  0.281138173281510      -0.487926009904812      -0.624919589018519     
  0.184391022253108       0.315636396736475      -0.687525552706682     
 -8.289547769461410E-002 -0.252644161507720       0.429994014129682     
 -0.185714734437644       0.182589112340330      -0.354201079636695     
  3.494943244794120E-002 -0.696268455299527      -0.256192085205259     
 -0.213480621856896       0.627295722658896        1.09083029050529     
  0.126105421658706       0.585620490115628       0.437233585011819     
  0.100525034139945      -0.180795797806062       4.243181084219863E-002
  0.773624793031497      -0.833446465309298      -0.183801932200521     
  0.898570960164104       0.175020946922795      -0.365871650855303     
  0.273114613468199       9.514099482491725E-002 -0.675575161965958     
 -0.419729841039674       0.262084457577558      -0.108382042868020     
 -0.107464290375804       0.316959210312475       0.550244938712191     
 -0.292675683665982       8.482226478934624E-002  0.138296161350422     
 -0.159897303821474       0.197993559452941       0.231657320014582     
 -7.323479003205850E-002  0.421033218871218       0.901373924048161     
  6.162581698473953E-002  0.200854657994159       9.569389959106979E-002
  -1.15568314487607      -0.185050396506529       5.410052777344113E-002
  0.320367052148832      -4.665440382047691E-003  0.216240844004453     
  6.852283510883604E-002 -7.210830535371586E-002 -8.726181294535663E-002
 -0.849640807412311      -6.165501193580068E-002  0.266528950752357     
 -0.498386271261762       0.266468776723158       0.484798890711811     
 -0.163384549548659      -0.728720437391629      -0.281002078244608     
 -0.735141747521795       0.402737190384308       0.410980005781552     
  8.680963414285481E-002 -0.193065218210126       0.864392837025028     
  5.621970165702656E-002  0.480555184578965      -0.240571026807340     
  0.294707303577354       0.516471555581856       7.781938403305132E-002
  0.734387191764323      -0.240753993314520       0.203527437454843     
  6.349877396435712E-002 -0.376668128076911      -0.442835047815313     
  0.445275889431989      -0.530607130238283      -3.440515024308722E-002
  0.133072823044116      -0.621519019102577      -0.649416478406766     
  0.311331875995767       0.590473624684393      -2.384658521414970E-002
  0.483583330756966       0.181885123229477      -0.289542133747405     
 -0.530656992559890       0.291942402851058      -0.105756474545146     
 -8.623628481832547E-002 -0.518844925184596      -0.106887060592326     
  0.379710086024509      -0.126029485624071      -0.105249186153180     
 -0.317060010500252       0.275883618704478      -0.414210658336071     
 -0.370988228838511      -0.472569185416042       2.669535579182369E-002
 -0.133029497825535       0.332858360304005       0.209067576183708     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3107766816229       -10.6695221755149       -2.72574324692372     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.93827378387227       -4.34628829782205        9.05146597212034     
**************************************************
     Configuration num.    147
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.753841021576240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98820390028749      -0.289050533173970       4.133051285814253E-003
  5.203220225442665E-002   8.10305987572145       9.688968107495824E-002
 -3.687013914364786E-002 -4.214956858247312E-002   7.84406707549872     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57461362467446        7.75060494863406        6.35851011080143     
   3.52269249568897      -0.159936229617250        6.34178769438740     
   7.64624851986377        3.80629710802806        6.25697933260694     
   7.57399648825298        7.79626502043502        2.42931028436861     
   3.70205150124118        4.00753569735873        6.21657194321581     
   3.56060820229590        7.64221393202543        2.51608254192257     
   7.35480954290726        3.54713673255316        2.33832612838151     
   3.40069938048934        3.53273199359533        2.30802733442038     
   1.57653097149503        1.78946262883084       0.393412409879205     
   5.53826933785599        1.70502673419133       0.338939158708810     
   1.65681006110330        5.80355918500299       0.470196657107845     
   5.66655216246940        5.80540815573072       0.455719436653054     
   1.40714454879360        1.80422097351999        4.33497518819428     
   5.49408739322192        1.66111414523805        4.30943597532357     
   1.56244204712028        5.80634447405036        4.34854730203232     
   5.67671700783488        5.80666182009174        4.34427609299320     
   1.57464886541395        1.35951340640074        6.25159164566603     
   1.31640429480206        8.04480411685519       0.780256493495339     
   7.38940750365168        1.98104989832494       8.951190294085891E-002
   5.08756661644249        1.97275034086814        6.31033810750395     
   5.94630414524372        7.68230718187367       0.193905065820769     
   3.61147455923317        1.42916129921570       0.758228334870119     
   1.07385715844164        6.06944494370574        6.37903694468590     
   1.95599069265442        3.59800061335137        7.88163300295376     
   7.73445218319420        5.31601783756281       0.781616538412012     
   5.85969334847791        5.39894623357049        6.30103410211720     
   5.25278897589277        3.90498309191552       0.713100035853312     
   3.50886981634084        6.19861090496234       0.122824635053974     
   1.31784304466680        2.25416875522759        2.35098166765183     
   1.34915969428882        7.97533056633031        3.97576193330382     
   7.39843345274960        1.86320163155468        4.62781980364739     
   5.90732949655626        1.42447425151553        2.26716880361258     
   5.93758588578498        7.69558466032919        4.65153099043099     
   3.67325812504564        1.38642139383976        3.97893776686688     
   2.01575735334444        5.59003700902254        2.42607254741810     
   1.84105129487007        3.62935240438137        4.71578281102151     
   7.68640361021237        5.34138813164521        3.97101814535749     
   5.43782636341224        6.28075989767815        2.41026574633284     
   5.25660588805170        3.83939134550130        4.03693212944994     
   3.45117352323793        6.16761254002471        4.78343725527584     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.210986946251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.624777016370616       0.287509443887219       0.278745170072451     
 -9.639478974490816E-002  0.371422845485083      -0.346153024498515     
  0.124356974671361       -1.13813652778931       0.440220352606667     
 -0.325283516722863      -0.857932338739953      -0.306796257073930     
  1.135078672890423E-002 -0.290765385895040       0.389063733563131     
 -0.585830918622579       0.763363634425366      -0.296187197197728     
 -3.735783678247675E-002  9.882400889989702E-002 -9.623660067854424E-002
  0.493329101711131      -7.188565607108055E-002  0.198317852423016     
 -0.202540215809427       0.466264564864447      -0.546923698626057     
 -0.502584741686308       0.141278530234771       0.556126858987959     
 -0.895859206256581       0.501205251216555       3.110713250090037E-002
 -0.402527798794599      -0.399705687319863       0.260555293739888     
   1.24155284135206      -0.369587968991538      -0.155984441033155     
  0.507032596321426       0.274113091624706       0.128432586272160     
  0.207637340841653       0.684146865600395       0.141439661042651     
 -0.692982357090049      -0.603932789631675      -0.348521190304784     
  0.421314137430189      -0.617620600896027      -5.833818997993793E-002
 -8.204176668222328E-002 -0.325287800278075      -3.049649268827441E-002
  0.689582833463807       0.170450867840061      -0.156459229646959     
 -0.257382161289893      -0.255080253854381      -0.416532727493411     
 -9.209642504378600E-002  9.733832648209662E-002 -0.399987399024268     
  0.434123402148914      -0.213629836041097      -0.157049813371783     
  0.438267358283443      -6.191888538723386E-002 -0.513699387047572     
 -8.050679283593838E-002  0.700913083433528       0.215011474296651     
 -1.974733840156160E-002 -0.174937415036886      -0.149460437275002     
  2.146258094152583E-002  0.137081590314444      -0.110730813402515     
  1.513875991028905E-002  4.843698807687353E-002  0.202039713500098     
  0.141369132424206      -0.280327130717867      -8.590188770801584E-003
 -0.539342725816621      -6.570727007204808E-003  0.310842225994297     
 -0.178159758553995       0.356990214268538       0.493070073611804     
 -0.315068535660466       0.257912477788864      -0.148573237101768     
 -2.180606644151598E-003  0.562550815930554       0.588282729999585     
 -0.231051056939226      -0.175565749625698       8.234965621133425E-002
 -0.635169539615693       0.122821501440915       3.994204872105259E-002
  0.487440041313175      -0.314139996019828      -0.288636492881401     
 -5.960869813738650E-002  0.834206751544946      -0.153795164458883     
  4.687448383061097E-002 -0.222871101423766       0.386777580496539     
  0.273567251608688      -0.518305011704106       0.282761333643947     
  2.954198415733312E-002  0.297939088608916      -0.169649884325159     
  2.798477884400426E-002 -0.279203629240828      -0.129238231279785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.72387769429594       -19.7716547137419       -14.7720224367123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6109486276247       -4.40732392442285       0.932498963887349     
**************************************************
     Configuration num.    148
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.753841021576240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98269524278826      -0.301962063720296       1.543250568277076E-002
  5.205844800521049E-002   8.10456523396877       9.335412810784750E-002
 -3.688217791056525E-002 -4.216333117852084E-002   7.84662830518495     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.56655258296646        7.73678407540433        6.36171074886631     
   3.51359158036969      -0.166434355395991        6.34018147094861     
   7.63705093425869        3.79384823952409        6.26126803805387     
   7.57543658045761        7.78556490556298        2.43546827397263     
   3.70256988716467        3.99959711501472        6.21193150523044     
   3.55920604223623        7.62860636795849        2.51131263109452     
   7.34533361804284        3.54151719239040        2.35391874425182     
   3.39811292740576        3.53128224344588        2.30869258593837     
   1.57112427502262        1.78091478579465       0.403044531347708     
   5.51983631670624        1.67518229080005       0.350896258962866     
   1.64347177552692        5.81130246370526       0.467292400466222     
   5.67724477370170        5.80575515870396       0.452671496559811     
   1.41182799834105        1.79894470399939        4.33835418340153     
   5.49489246942741        1.66054065594864        4.32164116566859     
   1.56068134200656        5.81095350074557        4.35420363194797     
   5.67005709862974        5.80102115754944        4.34600567725194     
   1.57313492670319        1.35789723922305        6.23843607398893     
   1.30793502995031        8.04221375449390       0.774474985745384     
   7.41543007018023        1.98705203238585       9.350758081880892E-002
   5.09628383274939        1.95520996584983        6.32781647796529     
   5.92798045113182        7.68310808045764       0.189791170183890     
   3.64947336804560        1.40963909599041       0.747397602493265     
   1.07585045669898        6.07702069487463        6.39485258575411     
   1.95708628554262        3.60105405502718        7.85205427803227     
   7.73795003735494        5.31118734361540       0.806434056562640     
   5.85174343224084        5.38859330961369        6.28574391143702     
   5.24235211200126        3.89970137142076       0.710001632723240     
   3.50064374216685        6.19914560797586       0.137825300102438     
   1.31201394942036        2.25242524320924        2.33014314587042     
   1.37913685797326        7.97334398059751        3.99851533072350     
   7.38263570035866        1.83331889776652        4.61066931329041     
   5.91880393768063        1.41673610663373        2.26497815751180     
   5.95092039612269        7.67299157226678        4.65555593196111     
   3.66885614319258        1.39111981247952        3.98052497345249     
   2.03043120589782        5.57852975512082        2.41947825618487     
   1.84148453641366        3.63653992221998        4.73144325080854     
   7.67416249086313        5.29342413581555        4.00197432078500     
   5.41884269228274        6.26085219078158        2.41526533713974     
   5.23653501476766        3.82747781094160        4.07140457182490     
   3.45216642690213        6.16050554195552        4.79119620866329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.183597160685     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669682987891096       0.379922068178208       0.309642273480464     
 -0.108738568638078       0.335545089916908      -0.293494181849523     
  0.184967926140258       -1.24951427062368       0.520217210425951     
 -0.340317405616721      -0.746073173028966      -0.183161615575133     
  2.147290311583344E-002 -0.308017897864591       0.515807367246658     
 -0.548215007702142       0.794852487731694      -0.279987535341897     
 -4.678347056599705E-002 -6.901063696142001E-002 -0.259822273931961     
  0.541425014368995      -1.339325428399405E-002  0.133781719215660     
 -0.146037592371071       0.820482648469362      -0.958803780092515     
  0.417029996849189       0.472662593832437       0.346665431877418     
 -0.503741186908593       0.379859203359935       5.215460486309017E-002
 -0.659138766947744      -0.614353533879114       0.248759552385784     
   1.26654658800283      -0.174333579739126      -0.185650482962652     
  0.250695980176607       0.132569246032969       1.959584554386353E-002
  0.278460810018186       0.534613670484912       0.134724015584681     
 -0.736301089920606      -0.737716348679040      -0.297966250439398     
  0.437407063691031      -0.666455716335647       0.178890958554031     
 -3.697329036522565E-002 -0.334764110049927       3.339524087217876E-002
  0.138915396151573       2.163760442104332E-002 -9.688722024424377E-002
 -0.283765927469485      -0.276202526688438      -0.535343964687527     
  4.665519087353927E-002  2.375467553316112E-002 -0.343993966145702     
 -0.258116669378620      -0.240175654450509      -2.875420817689800E-002
  0.368161994007466      -3.276580071451395E-002 -0.628001560061043     
 -9.988643396624047E-002  0.482441636393539       0.460938332430017     
 -0.261760688693077      -0.122532516710297      -0.154654436726435     
  9.531336175584716E-002  0.226346343553953       0.120741656370204     
  0.104817896033380       8.787543489854174E-002  0.241719388580918     
  0.152102607038968      -0.190934124521263      -0.103987424843117     
 -0.454726012038543      -4.445420553325200E-002  0.593959763466623     
 -0.430174487331599       0.237398776015836       0.246650978454905     
 -8.729793022772828E-003  0.355562151797872      -5.414642183923254E-002
 -4.061190353144330E-002  0.497708324585210       0.690470678628793     
 -0.295384901061617      -2.264272559148774E-002 -1.608270871515725E-002
 -0.542333462414830       9.069805997932251E-002  2.121899980384678E-002
  0.328512467036912      -0.243734119147574      -0.160378130270141     
 -0.187453998606893       0.690532931251667      -0.344348986440065     
  0.183549662359823      -3.399611601223033E-002  0.325984014939595     
  0.433883643802901      -0.495120351386661       0.324935604322850     
  8.135491135226912E-002  0.293380290008123      -0.364446991908018     
 -1.093063469352040E-002 -0.248883251148055      -0.201468169931333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1023307957548       -19.8788888481277       -13.6835881774761     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3049662480185       -3.43054522337772      -0.550901934391217     
**************************************************
     Configuration num.    149
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.753841021576240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97756917243476      -0.314456566305644       2.612939614589326E-002
  5.207744895308276E-002   8.10517817890322       9.013248274995872E-002
 -3.689016314208342E-002 -4.217245981409717E-002   7.84832715127700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55957041626777        7.72291579716442        6.36409346255365     
   3.50478623398950      -0.172455107965464        6.33683861071865     
   7.62864128120317        3.77890133556396        6.26528745016751     
   7.57636788610044        7.77254051535786        2.44072928856853     
   3.70347319984536        3.99054128695033        6.20747582616758     
   3.55667917568207        7.61629966436086        2.50572648939036     
   7.33601684607809        3.53650153899831        2.36842228225420     
   3.39655185004680        3.52951096815530        2.30962670443924     
   1.56455832636094        1.77543731948890       0.409061433873018     
   5.50309548784062        1.64893930069483       0.363457824553289     
   1.62764040927232        5.82080514851841       0.464463075300163     
   5.68533063160026        5.80241942630590       0.451365788888347     
   1.42272758608125        1.79177671319560        4.33996474716183     
   5.49780039170787        1.66060807561786        4.33259923919564     
   1.56017446029420        5.81656965955413        4.36080133193237     
   5.65904987360204        5.79167760878316        4.34576277331111     
   1.57628243229416        1.34817626796328        6.23065743011053     
   1.29700355639595        8.03559276669672       0.768846586180812     
   7.44329127510059        1.99249839503875       9.571006354961484E-002
   5.10229197298426        1.93454355883274        6.33589778871306     
   5.91139450021378        7.68293496371781       0.181012379376340     
   3.68343818096870        1.38617735411367       0.736264219538825     
   1.08531678934036        6.08352871388181        6.39930973037055     
   1.95726958747935        3.61037484059581        7.82744051041103     
   7.73833311056133        5.30231638663229       0.828721214783263     
   5.84536559883892        5.38242207962960        6.27290671616226     
   5.23346252792822        3.89541271895663       0.710155244623250     
   3.49454821663402        6.19663598776890       0.154387255264539     
   1.29995571973446        2.25010544709314        2.31625304749597     
   1.40175640801292        7.97617001763501        4.02671086528951     
   7.36585598431105        1.80876066291992        4.59220235438471     
   5.92820091519989        1.41639304717124        2.26973845314019     
   5.95976310393392        7.65018368510521        4.65865001807070     
   3.65562104160044        1.39849285451730        3.98116534067085     
   2.05085672665941        5.56332047418903        2.40844006705403     
   1.83849820527519        3.65220974714892        4.73837062964105     
   7.66444366737808        5.24272232295784        4.03563006355485     
   5.40699513706354        6.23371923824599        2.42170489446509     
   5.21497655429431        3.82033210174168        4.09647193750148     
   3.45454805474795        6.14906301435633        4.79388408185457     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.112617654049     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.687910139911122       0.432959591412256       0.301758260086767     
 -8.206906754596616E-002  0.250653470149525      -0.245852432219795     
  0.259695767093353       -1.28091099060479       0.565360583983773     
 -0.400388581418612      -0.603979605168117      -5.455780461220914E-002
 -2.334154286292798E-003 -0.303276794503970       0.612556495724718     
 -0.467167997561233       0.759785968563489      -0.256102936101741     
 -2.949993225162153E-002 -0.217547421920882      -0.369517891634635     
  0.557891160735628       4.085516934157992E-002  9.670611345690090E-002
 -0.122849575304501        1.08307008730951       -1.24924139082552     
   1.30451805913217       0.769468663510451       9.353074186144436E-002
 -4.449121607292535E-002  0.248831557954183       4.274615302014368E-002
 -0.873088982996227      -0.739983624664336       0.206787720415717     
   1.22159175413392       0.114374781301818      -0.174517040605739     
 -0.160081336433571      -1.311540930440746E-002 -0.107164065956280     
  0.336426933999456       0.335366324828541       8.712922446084456E-002
 -0.710983072198280      -0.820079126390342      -0.206587244914011     
  0.429803047248933      -0.611922080819303       0.346395190390352     
  2.091714828089347E-002 -0.290721088951347       9.916749312681038E-002
 -0.332801533963379      -0.120979046944285      -4.956899339783405E-002
 -0.282387690450690      -0.260035592738822      -0.546589973216408     
  0.168397855180886      -6.978469620817475E-002 -0.227180901880357     
 -0.998618019035086      -0.256519501823534       0.128264987711317     
  0.249585711386231       9.391406244830694E-003 -0.629586258750801     
 -0.116861331396673       0.217103965593089       0.649312964855518     
 -0.467439893700921      -3.188222787055293E-002 -0.178243003988698     
  0.147987826939161       0.248279071448212       0.332921711986397     
  0.176072350921747       6.995530668851986E-002  0.232298376895769     
  0.140901617143970      -7.681531491631988E-002 -0.205048857307703     
 -0.325718339545521      -9.842922378993900E-002  0.746942752055636     
 -0.618319594601567       3.091713519321605E-002 -2.741821737720223E-002
  0.373846530409541       0.421462867706620       8.439562550954452E-002
 -8.428438098194743E-002  0.376829706803806       0.697354965981812     
 -0.335560608379935       0.105418625091064      -0.119543985006212     
 -0.339944990276553       6.120759074495667E-002  4.991561654256750E-003
  0.112283896820280      -0.100032361963672       2.111365911746274E-002
 -0.269147044950284       0.439864697555492      -0.453126908247873     
  0.287207007176085       0.181232515416011       0.238534820364065     
  0.505341556932109      -0.384011866243370       0.301570697092413     
  0.132581308418057       0.254420016972337      -0.502470014542767     
 -4.317014409411166E-002 -0.178271326660104      -0.258705932960023     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2142395953143       -19.8689431746128       -12.3120131222690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3413543208179       -2.61246993086245       -2.36239532699408     
**************************************************
     Configuration num.    150
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.753841021576240E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97265461615962      -0.324489868925497       3.548224958940542E-002
  5.208883440234943E-002   8.10460388553248       8.689490135736265E-002
 -3.689987878921461E-002 -4.218356664321615E-002   7.85039414070403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55311876936996        7.71109133895567        6.36534759422065     
   3.49560176169252      -0.177240331069742        6.33293367985885     
   7.62140117040247        3.76329139750361        6.26951621332309     
   7.57571722271717        7.75931229875816        2.44449203494899     
   3.70480795538831        3.98125361264932        6.20390295606943     
   3.55282033663370        7.60554445714501        2.49878844036719     
   7.32767364629509        3.53330834452816        2.38134996280907     
   3.39616359623497        3.52815345499670        2.31019347809344     
   1.55626977579187        1.77438101553139       0.408876523127103     
   5.49158031608045        1.62777084137233       0.376412865426306     
   1.61255763825991        5.83240080541448       0.461765866023466     
   5.69058846815317        5.79604843737246       0.450416647073409     
   1.43880436193010        1.78547807158395        4.34047749544397     
   5.50090477468326        1.66249128442528        4.34222156012586     
   1.56091538089620        5.82289489061432        4.36833629244183     
   5.64520026499881        5.77995361680452        4.34356296909680     
   1.58465407850710        1.33272447161416        6.23276500993300     
   1.28484730274277        8.02624966681303       0.763767584677838     
   7.46472601236194        1.99831490527222       9.855741503981767E-002
   5.10397783788436        1.91190269532020        6.33586465982162     
   5.89662154963782        7.67938783526518       0.169667474321845     
   3.70137533778940        1.36178361591210       0.725658154064203     
   1.10126522006387        6.08902513610932        6.39439929857413     
   1.95602676106219        3.62129228553426        7.81250476109226     
   7.73291374377634        5.29283000936419       0.849691101516966     
   5.84276623347885        5.38042337242434        6.26449053033457     
   5.22687888831231        3.89064461110139       0.711974520745384     
   3.49076824600224        6.19387930424843       0.169255764694507     
   1.28518158882932        2.24494590035824        2.31158471760469     
   1.41267327711082        7.98124748919650        4.05531833971492     
   7.35386874449689        1.79470592241963        4.57394423066081     
   5.93705957819756        1.42335384600024        2.28136285535664     
   5.96460424756550        7.63015880416025        4.65795972098021     
   3.63750410139921        1.40697923948814        3.98183600968921     
   2.07313559829828        5.54586404390092        2.39669760821257     
   1.83070457457130        3.67279195692491        4.73745254622236     
   7.65872895856829        5.19538883347273        4.06967452029831     
   5.40365585920979        6.20127831702405        2.43060652263514     
   5.19618894179728        3.81829978817217        4.11112252479175     
   3.45611683315803        6.13548905636845        4.79557829285927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.047133953558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.680894368069583       0.435996499984370       0.248359262670045     
 -2.006213134393504E-002  0.154821460927562      -0.191942171834298     
  0.342846082347251       -1.23207248975818       0.557803552361510     
 -0.466058672736602      -0.454990379702190       7.656388416768445E-002
 -6.409231583653753E-002 -0.275607419811095       0.672914956352737     
 -0.355208850073625       0.675663784672387      -0.231367534706901     
  1.516677510716841E-002 -0.340613057803071      -0.403131905308329     
  0.538132327480908       7.466562335919522E-002  7.583785886319033E-002
 -0.100895383624866        1.18922092516051       -1.33354030000280     
   1.88680033648616       0.994850192976667      -0.155152874338615     
  0.355142857164916       0.104914923230698       1.623351651123592E-002
  -1.03982971997773      -0.800166040210584       0.170011491708417     
   1.10004702863582       0.400296446523376      -0.127201482892334     
 -0.549196961992733      -0.149543990296107      -0.234563063720043     
  0.355651328236902       0.108258458890775       3.500826111513144E-002
 -0.608680887795234      -0.830775465529205      -6.789980083581829E-002
  0.380526044822063      -0.467386322638922       0.396218372409491     
  7.188827587224421E-002 -0.209713523094044       0.141917673943623     
 -0.664544679681853      -0.247684563311763      -2.857268638831921E-002
 -0.249798189146086      -0.215492307559539      -0.450524976541314     
  0.265150718357637      -0.129658687557963      -8.174368636004357E-002
  -1.47951076500756      -0.249535048638672       0.269281697775227     
  0.105967477866787       4.959107716756891E-002 -0.520694316907282     
 -0.129319804736742       7.562990210394365E-003  0.745063659031129     
 -0.552492053263387       7.823526525209000E-002 -0.245476861369808     
  0.159413513527347       0.213768382563751       0.493927534716782     
  0.214736563233054       2.872914210585734E-002  0.183577776612642     
  0.111033593958354       1.321230850755916E-002 -0.281819514125953     
 -0.190221073608574      -0.140676696058041       0.737574623154586     
 -0.715464408209199      -0.200916343066093      -0.270164922854810     
  0.689673281194481       0.448404514765185       0.260273605609530     
 -0.170755034737172       0.236769524004336       0.607720540895577     
 -0.348816491335323       0.194140522273766      -0.193075905518025     
 -0.110219431471188       3.757361414952041E-002 -1.045415526326878E-002
 -0.111952210036283       8.599576405963293E-002  0.186025012543694     
 -0.262767381491782       0.152189734004163      -0.461603592592722     
  0.336001624692809       0.386579243721544       0.137944055160341     
  0.472484995546833      -0.209457704336266       0.191259905981239     
  0.160618118628097       0.184316625465249      -0.568891240930414     
 -5.018804622488741E-002 -9.410400921245270E-002 -0.312009232151633     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.8763445136978       -18.9739151347651       -10.9065437423888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.0012084530498       -2.25020762525670       -3.85045204524328     
**************************************************
     Configuration num.    151
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.730193521851779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02857987460886      -0.115985603384984       1.759498211780072E-002
  5.162290907545738E-002   8.10338694572556       0.185069827360913     
 -3.682183369108638E-002 -4.209434627980804E-002   7.83379016251346     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62286313617884        7.88870697250688        6.18839330322103     
   3.66000430371986      -7.605346839986163E-002   5.98657618730297     
   7.69580165219039        3.81745012780531        6.21462022784810     
   7.27911496827901        7.82606760152126        2.27847981280673     
   3.51098271445355        4.03195876792779        6.09302585643468     
   3.31355716201154        7.70554813462697        2.30174414429275     
   7.33672735756570        3.76061062205007        2.29398147591517     
   3.42849278860741        3.49136946635746        2.18627506827733     
   1.42677491974788        1.81329836010327       0.139029626064904     
   5.44362084620156        1.82979469236798       0.128062339611226     
   1.49294192927604        5.93936423292113       0.289367922433323     
   5.49348271508973        5.87108513671363       0.317512724211561     
   1.48459556497666        1.82350675816618        4.10757221867580     
   5.51022719327405        1.78632563933614        4.15699966337243     
   1.56324953716129        5.95757717586925        4.19322542032446     
   5.56335833044460        5.77692827984576        4.22547634074081     
   1.61531625641311        1.24679376423391        6.01673265675342     
   1.12947063402047        7.97652245579580       0.689054560037876     
   7.42343017240538        2.03215310618423        7.75794336053463     
   5.06354701937900        2.05886902183403        6.11282722859077     
   5.73660148781968        7.76031890206551        7.84858868662197     
   3.52359621560609        1.54826134983227       0.444291734553802     
   1.06117661201647        6.05633912495008        6.15196938217268     
   1.72488909526129        3.74760071677798        7.68287370043145     
   7.55649851354198        5.58825694308922       0.651959487237884     
   5.79430787562359        5.34122527785313        6.11428898447984     
   5.16402655566032        3.96013828271213       0.604534618218498     
   3.37049207044209        6.23789160339829        7.85000771052656     
   1.17390115164742        2.23301575676956        2.17771472701668     
   1.08725542531225      -1.877964800885090E-002   3.63086450771557     
   7.35547121599965        2.01443862227262        4.57394883015123     
   5.94424784289756        1.64880293378135        2.13178459665985     
   5.87553802455668        7.75645008716520        4.53014347094164     
   3.54755117033400        1.46377994430937        3.80071452974839     
   1.94751698701832        5.65736519941067        2.29028901748260     
   1.90303806451614        3.62848390426871        4.48390913120547     
   7.60003939262688        5.54108935686385        3.88410791011747     
   5.30953703681057        6.30682742913697        2.33518480400471     
   5.21262770677091        3.89363284478941        3.81932208436043     
   3.50087760640083        6.23799797752179        4.50760883984521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.183565557534     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.759341569235260E-002 -2.644985598330475E-002  3.966082036437842E-002
 -0.154817874305408      -0.170271786432109       0.213660365072266     
 -0.410040405030148       0.313395849576570      -0.414110281570629     
  0.924529514514174      -0.580647666555863       7.983364895389714E-002
  0.880454117292629       5.529268064594309E-002  0.352679936089801     
  6.780124353980023E-003  0.233996283848288      -0.235826087376194     
  0.249193522050244      -0.153815334012353      -0.461921562803266     
 -0.522053955326560       0.602971267495855       7.111866552039134E-002
  0.197892381914421      -0.183748626938266       0.758858873432744     
  0.984660461668826       0.100177183316881        1.12118733696781     
 -0.286619770997463      -1.455882544385118E-002  0.570459263494228     
  3.486171578622574E-002 -0.131109673279619      -7.755247732824065E-002
 -0.648865970269524      -0.956281748778815      -0.360035716440841     
 -0.388342814851561      -8.229373955198302E-002 -0.152810395792470     
  -1.17661636236417      -0.356038417276905      -4.551094967563717E-002
 -0.122299189559250       0.731232967112678      -0.223400469298469     
  0.195413612325854       0.212861132550309       5.891118727202839E-002
  0.385095853655935       0.680392285728703      -0.307040661098274     
 -0.851466556336860      -0.117172807818135      -0.271317718674399     
 -0.440393874068784       4.078805066137352E-003 -0.484490107018923     
  6.466520776736387E-002 -0.169821569038221      -0.230238423118242     
  6.113397372817396E-002 -0.128012439308062       0.394274992655463     
  0.325320109463389       1.166421018988809E-002 -3.337697961553032E-002
 -1.212667168783396E-002 -0.358408004687599       7.044213690949426E-002
  0.534166671910694      -0.385013436990068      -0.171114196672926     
 -0.374605172173110       0.197367337989147       0.373003239508627     
  0.141037448655403       0.151302431151241      -8.841512353183900E-002
 -6.217805016395559E-003 -0.188049042006111      -0.334919117289324     
  0.291838316249291       0.534289795236530      -7.312186164220244E-002
  0.318387005990430      -0.446170262572756       0.472285483134773     
  0.399852679787434       0.294255487713593      -0.253482874315347     
 -0.797386796556374       0.413789601001856      -4.919260794608851E-002
 -0.179704908994280       1.742104980657294E-002  0.466984239256014     
  0.734989899947482      -0.117967063213693      -0.229839444438997     
  0.192725798050500      -0.367399170137345      -0.570312198552537     
 -0.367749144921209       0.907997774341410       7.994957659210226E-002
  0.720956046087995      -0.274193238835894       0.108672578755285     
 -9.860008811334131E-002 -0.112083776822638      -0.391397296397570     
 -8.778592385812885E-002 -5.393467169960458E-002 -9.034461120011696E-002
 -0.698132533683890      -8.717837030314826E-002  0.457158770045764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5176710189713       -25.1057191639625       -11.5957427032010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.63011408142137       -9.28204188939340       -1.70658173984695     
**************************************************
     Configuration num.    152
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.730193521851779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99640320436550      -0.171189828580799       1.209436178920821E-002
  5.184258549408264E-002   8.12453755454381       0.167348130024400     
 -3.670215007610031E-002 -4.195752518677371E-002   7.80832765204921     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53864391285361        7.83099943349223        6.13548009857797     
   3.69066126907971        7.97917618433913        6.12932656391084     
   7.67529478598711        3.76606509724886        6.18864588976679     
   7.30070250276846        7.80225940554782        2.21536891141206     
   3.47019027669280        4.05085502747427        6.07274948705544     
   3.28564523077074        7.74669671376909        2.23337190191534     
   7.28733896279037        3.72309913370982        2.24808117313543     
   3.36557559888046        3.48619324596666        2.16374020254774     
   1.43960008421727        1.80373766529545       0.160733117522618     
   5.45613591127343        1.81334325676249       0.183868018153585     
   1.50882272631971        5.96397666537221       0.324553644530538     
   5.47047559474495        5.84621551696357       0.319687679279156     
   1.48000702437439        1.73241443859615        4.01582608087954     
   5.39712511586165        1.81017640798743        4.13954678407550     
   1.45932972030273        5.89751875313194        4.12117786367572     
   5.51321557368896        5.83919319363747        4.18386907975297     
   1.71623971036358        1.23324978302371        6.05724755548074     
   1.13686861638357      -1.723921441069001E-002  0.519234771883353     
   7.24723450821433        1.90845026199218        7.68752166201448     
   4.92750382609154        2.06597693638379        6.00294825760243     
   5.70584962073978        7.70065574377492        7.73255522349824     
   3.56526426865767        1.55517783379547       0.547654619768607     
   1.05438752628793        6.10285002315157        6.07651860051623     
   1.71414069842417        3.63197952398855        7.61626887733039     
   7.67889505502720        5.55511765470750       0.530790820548391     
   5.74714390281538        5.37274641005904        6.14968999131265     
   5.25152747477444        3.98092853974418       0.566083070929050     
   3.35483448327927        6.16472685635928        7.68702705747916     
   1.22473116146587        2.29819402388772        2.06206000875327     
   1.23202903956144        7.99752765223946        3.82385272679363     
   7.35928973246945        2.01937189760370        4.46375506208997     
   5.75599075752994        1.73959942365407        2.16745520339127     
   5.76702649638760        7.75923873143213        4.50882101111607     
   3.58952716188391        1.40828930596611        3.64698931678361     
   2.00146207365080        5.58000821909294        2.18636252032835     
   1.70437361231593        3.69403933129886        4.42466623445721     
   7.67969604373371        5.51554904254400        3.70881328093503     
   5.27256524676638        6.20550701862884        2.21705602689707     
   5.22011606180031        3.92369940084200        3.83977654274049     
   3.33054286987297        6.08095719405285        4.55596855681737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.148932001655     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.538106052244982       7.901176343899140E-002  0.278670785037594     
 -0.396261618277367      -0.290650606600802       0.119505367639753     
 -0.530311967073291       0.318324020675173      -0.600703150095497     
  7.914770784488950E-002 -0.129453610120428       0.112294751749612     
  0.645400925448358       0.138311038766988      -0.102984607210579     
  0.454754247898993      -0.169621867597544      -0.105259461956084     
  0.136027462156425      -0.180209871581787      -0.217969440177819     
  0.468896178918113       0.851133765226509      -0.105058156045268     
  0.344090933022219       0.330910511943701      -0.427126076484631     
  -1.06587150064894       8.236600495742333E-002 -0.216487103469823     
  0.458521902193317      -0.220885611250285       -1.12228594492820     
  0.204034606866822      -0.205057070736894       -1.09138021718336     
 -0.514866521769140        1.04741831110937       0.956890770587529     
   1.16760515448556       0.164162647095452      -0.403566279740083     
   1.16798766834165      -0.341187691096174       0.294880129168018     
 -0.409020592104037      -0.761042175367006       8.986467237982376E-002
 -0.539457945862162       0.257857065914213      -0.407538615956542     
 -0.127261727231610      -0.902461877938800       0.408323667933168     
  0.992585705084509       5.244301235224447E-003 -0.157151324167065     
  6.380790401928899E-002 -0.362470969724125       0.436194017663631     
  0.233339858974268       0.400113888548801       0.373787660496920     
 -2.317501956250260E-002 -0.284678200538680      -2.942064426299396E-003
 -0.230156406822280      -0.145525947550215       0.222105508556806     
 -0.151513730889591       0.462887753001439       1.145977969409151E-002
 -0.988599907896953      -0.196291436431539       0.666053391574491     
  7.657274126390731E-002  0.278478261167910      -0.312959765090456     
 -0.220562715627718      -0.513005756211798       0.219714376525496     
 -0.144634742908171       9.988760452149150E-004  0.280709656028390     
 -0.295313198102120      -0.286362749724310       0.469731443499614     
 -0.259539623637647       5.408467315787156E-002 -0.381582913497555     
 -0.370999930465222      -0.341209886801851      -5.007880556650713E-002
  0.745087243560931      -0.685321474310093       3.142936196919333E-002
  0.176060548978005      -0.148853482475211      -4.562767206886986E-002
 -0.861667922219866       0.169077866386554       0.375081243780977     
 -4.870479669094266E-002  0.201160479037816       0.163502888657740     
  0.247556668053436      -0.383260562183918       1.982905167936218E-002
  -1.49705142528898       0.287431175068314       0.122914150277534     
  0.191330354995306       0.778078156962491       0.385398757969854     
 -0.150560850783370       0.209286544373408      -0.144244459483737     
  0.456217051712287       0.429519952458966      -0.107138520866773     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.35438784355993       -19.9575507921843       -9.01228264404634     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.9761998355647       -10.2619157271606      -0.474449623142753     
**************************************************
     Configuration num.    153
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.730193521851779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99150749312325      -0.179026778912576       7.980238861315801E-003
  5.187895004187219E-002   8.12609986054224       0.161722817885358     
 -3.668112935431596E-002 -4.193349451113502E-002   7.80385552486221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52755358444241        7.82025692476709        6.12235660253858     
   3.68385541081933        7.96748095294076        6.11925474050078     
   7.66843190237094        3.76094962312790        6.17497647018199     
   7.30797241510462        7.79734763332691        2.19867163424092     
   3.46737617948669        4.05173036490716        6.06688394565978     
   3.28298426718848        7.75090145110609        2.21897590658231     
   7.27955669230400        3.71655606979627        2.23468389904036     
   3.35692096845816        3.48940035538551        2.15613166091536     
   1.44729203873284        1.80089510320735       0.160069436510156     
   5.45258485400195        1.81495398274362       0.193894112501233     
   1.51069762190856        5.96575458924135       0.316392010092899     
   5.47149155637207        5.83785240411676       0.300162445443949     
   1.47060058483020        1.72707110818611        4.01356720229830     
   5.38965684722601        1.82040196787402        4.12640991079644     
   1.44753115837411        5.88132129318915        4.10825262173490     
   5.50093465744870        5.84792475375595        4.17358737463482     
   1.70653350237452        1.25091003783837        6.03744723072693     
   1.14981013085896      -1.419106135425528E-002  0.535442449719587     
   7.23847616666321        1.87750177048404        7.65314146683179     
   4.90010887207701        2.04709155938695        5.99801103502317     
   5.71207550834809        7.70693887557481        7.71669506168929     
   3.57785207873592        1.53479007030996       0.572677709502831     
   1.05679727973651        6.09350315454275        6.05936197912774     
   1.70255258830771        3.64329206459822        7.60776890617894     
   7.65790637983121        5.52808339447417       0.528734221974779     
   5.72570485444863        5.40438752395395        6.15160393101915     
   5.25837101336846        3.97185135514563       0.566022758060604     
   3.36600324582045        6.15065019951302        7.65708937777871     
   1.22869734723004        2.31112090239290        2.05484996436586     
   1.24277409846662        7.97981829575985        3.81873993686291     
   7.35047451156461        2.01277574954071        4.43818593470875     
   5.74024635358742        1.73470426780623        2.16344244921974     
   5.75095422010083        7.73929600517423        4.50412269225006     
   3.57272015545210        1.40555153176259        3.63638125564342     
   2.01341400826093        5.55762839477619        2.16695264096112     
   1.67203666610116        3.70972076545280        4.41667907327510     
   7.65540033114347        5.51642865644302        3.69406275055968     
   5.27386999037465        6.22372929309325        2.21647347584915     
   5.20742773096305        3.91922301444882        3.82531996237738     
   3.30582060917756        6.07524533462530        4.57172069859501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.162735388585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.489012365319192       0.138671621106809       0.214132748700656     
 -0.366222801355387      -0.165778828247824       1.951599735762037E-002
 -0.506151398083754       0.249842272387015      -0.575945027443579     
 -0.101486464463519      -0.142119555633181       0.205540034382476     
  0.542904508581355       0.113477855076283      -0.187558336188965     
  0.542025320279655      -0.190349786758316       6.121515455006319E-002
  0.163868020279858      -0.159676127259653      -0.140433547812403     
  0.523195403814217       0.787652466611166      -3.771243871910147E-002
  0.279797318882735       0.561841196935022      -0.543113877252061     
  -1.03408667435697      -6.659028242454197E-002 -0.439357372103893     
  0.310985365492752      -0.377227755280770       -1.14569049864857     
  0.201478264908142       5.196588248649369E-002 -0.733094560789348     
 -0.455766233024192        1.07663352589561       0.874353634834308     
  0.944209948638308      -3.218178401584863E-002 -0.282000467029230     
   1.19191184507221      -0.258357213407945       0.284645175121427     
 -0.424536979256672      -0.960707974702246       5.490421952493314E-002
 -0.483613692330899       0.146577035413380      -0.182686209565580     
 -0.118964691454676       -1.03180889084558       0.274581646841483     
   1.02466658496494       0.101847368260987      -7.566342103648591E-002
  0.165124149086735      -0.255660256020736       0.401264870491751     
  0.176949776973870       0.214987333753269       0.439213063608021     
 -0.234605488340160      -0.150169710086300      -0.182700541031068     
 -0.376973377542031      -7.807798103326156E-002  0.413769924621582     
 -9.946649417164813E-002  0.271425121772933       8.057723704177558E-003
 -0.627922611351479      -1.381324414096779E-002  0.554667193538714     
  0.194314336742834       4.458658144730129E-002 -0.498887425028443     
 -0.252424772337769      -0.487060638841682       0.137365435042759     
 -0.323452771806742      -6.652786010463327E-003  0.432401077153328     
 -0.372335720647593      -0.403680086849220       0.448134370313301     
 -0.332611616460161       0.170790661372504      -0.423567036534134     
 -0.406127415495487      -0.349824513511615       9.609101983577270E-003
  0.896820834536158      -0.687690726006911       2.491728985585962E-002
  0.206792483433815       0.133132949308031      -4.195365143045847E-002
 -0.722162964201065       0.230817642943642       0.423355319053887     
 -0.168621151818929       0.333710173964309       0.237797529318645     
  0.310433915887772      -0.446006516347409       5.044137261589331E-002
  -1.33951907184126       0.287786892178914       0.123510278706176     
  0.153775425832694       0.673353308278608       0.133340626342642     
 -0.138276901883268       0.346995131646441      -4.449853683527284E-002
  0.605200530665740       0.343435058637726      -0.272713563135812     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4317619248173       -18.1058115946065       -5.95029538302382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4157468428525       -10.1942086946594       0.282190058742516     
**************************************************
     Configuration num.    154
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.730193521851779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97417008765199      -0.212857642799557      -1.418033724899837E-002
  5.202113672390606E-002   8.12414849749903       0.128538134863505     
 -3.657605221081150E-002 -4.181337138793398E-002   7.78150051937049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48751216632192        7.76694768047896        6.05988204592646     
   3.62778779602807        7.89382129605292        6.05486615328686     
   7.60947880081687        3.74373928196988        6.07178339494643     
   7.34935855698400        7.75755736069616        2.10700014547604     
   3.47577113255940        4.05652847935464        6.02335764109925     
   3.29254911486027        7.75102397897283        2.14674115120204     
   7.26505900395772        3.68366377643726        2.15837632874087     
   3.32289714793055        3.54007204905939        2.12105479948493     
   1.50466599140401        1.83467128909333       0.116630484600771     
   5.40958773740872        1.79241427588674       0.186123445898230     
   1.49899574979294        5.90682994946512       0.176978371828386     
   5.51204597588507        5.83311187547665       0.180378335875102     
   1.38405891125432        1.79606840369219        4.06570490184306     
   5.37331693308397        1.84582478791243        4.05251039020807     
   1.43042961703030        5.78113436179141        4.04673871288865     
   5.41214825941503        5.83252416828876        4.10112635845774     
   1.56992001084866        1.34280904651211        5.95469784284104     
   1.31672268797486        7.95463893154373       0.672155110855860     
   7.33863499300498        1.80521435427351        7.49667764235004     
   4.82817494961231        1.95897993705565        6.05938955424515     
   5.76288293040931        7.69172570920608        7.74695529452161     
   3.51030449274676        1.48094863696150       0.607638166873206     
  0.955486416863502        6.02540299120184        6.10671899523079     
   1.64595928539806        3.71316404077463        7.56291642165002     
   7.54873036453132        5.43153358811311       0.568313095010863     
   5.69367427170204        5.45996494335963        5.99482029714142     
   5.20028492233088        3.86364920744392       0.545520344081363     
   3.35611179647578        6.03541319566440        7.61685122803545     
   1.13944308033033        2.24966932751768        2.10507277492892     
   1.19221632278384        7.98934169423342        3.70152421033297     
   7.23173006889283        1.89855019409776        4.37478203269877     
   5.91312105693767        1.53584958861416        2.10565707984073     
   5.66372893212016        7.73597257027018        4.51772683384941     
   3.44926327260007        1.49564711353448        3.72568540514452     
   1.98312884859907        5.52107762537332        2.12716380735193     
   1.59772618270866        3.70715517012868        4.43101157947379     
   7.43423553848424        5.55962817046121        3.72767508528156     
   5.27902902884861        6.45443685084291        2.16785824905577     
   5.08830259021705        3.97572197676946        3.72864130713948     
   3.33749862861873        6.09210595350288        4.52973176120981     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.157830048105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.161509781465519       0.623811229974694      -0.337097586028286     
 -0.140029697902513       0.835477504007176      -0.146928776900286     
 -0.631323434060018      -0.417943168095172      -0.225735667346086     
  0.211284206826075      -0.184950929025062       0.543986533895215     
  0.448520931249979      -0.509963696681433      -0.162465434029565     
 -8.609739210216417E-002  1.911610457060793E-002  0.868138528352007     
  0.270618147846457      -0.226704987303289       4.179047127147485E-002
 -0.120462520949431       0.209994290698003       2.984566142721744E-002
 -0.890094703466666      -0.641761794704392       0.185342455622380     
  0.546107866475730      -0.466834383256296      -0.590267720292539     
 -0.419785080022974      -0.394209715689448        1.15781552348831     
 -0.284933560817796      -0.247268354581902       0.866631313699576     
 -0.183213985643922      -0.498889819740634      -0.558979764019004     
 -0.460949434232671       -1.13804856955275       0.406844021486358     
 -0.329929721508719        1.11224382639294       0.209496269426553     
  0.254171792354186       0.828890109080597      -0.553625888187459     
  0.331257951189461      -0.511885907870573       0.140311457388947     
 -7.608444641277416E-002  0.611115601806423      -0.743727075931780     
 -0.676773022016604       0.197764749085996       0.415881850849127     
  0.251801032937397       0.273956154511644      -0.170655969545778     
 -0.310627622123254      -9.676164979952408E-004 -0.543002385925959     
  0.288913101304385       0.459217392334315      -0.344419522988080     
  0.303004768954683       0.202358527871557      -0.645406590997065     
  0.272795128586514      -0.244006910172890       0.184733466383299     
  0.307866285405469       0.120939848041165      -0.237822530061819     
  0.117941969311040      -0.535106147881237       0.474231563415618     
  3.725548881939440E-002  0.628402800682705      -0.125324785045549     
  0.117800356551000       0.145676356840756      -0.146520800636740     
  3.041734419044895E-002  0.229493643994765       2.378519468090463E-003
  0.179506521503422       0.168954286275086       0.647037379995905     
  0.447268635910620       0.541523830396725       0.341032736934891     
 -0.582009316534629       0.646942090322874      -0.290538452909941     
 -0.195600433205993      -4.670000291765723E-002  6.083780282488223E-002
  0.561043066025407       0.235957490775432      -0.339852475304827     
 -0.324920465632779       0.100475745526673      -0.256620783046125     
  0.136549543555185       0.223268268753805       7.901146739774542E-002
  0.806776274570770      -0.499453591500065       4.399288451446577E-003
 -0.195908775735485       -1.01783885035581       0.116770536827051     
  6.654379147256392E-002 -0.644521383532570      -7.956148607172762E-002
 -0.193342131512076      -0.185138151126326      -0.264449007568254     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.87238914902324       -20.2045625514107        8.09958148136755     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4355307988684       -7.62457531591019        4.87436171278797     
**************************************************
     Configuration num.    155
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.730193521851779E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97161124504723      -0.214494818931623      -1.481423862060972E-002
  5.203804677280786E-002   8.12289693227728       0.123176198576349     
 -3.656278186887712E-002 -4.179820086781819E-002   7.77867727392913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48317780860384        7.76385968465082        6.05178440884026     
   3.61782585836628        7.88773361156321        6.04520067832748     
   7.59788780828535        3.74258688604767        6.05736023952406     
   7.35339861816943        7.75253682761571        2.09774703093469     
   3.47871608189062        4.05602350083011        6.01511678982284     
   3.29630991071367        7.74963498024410        2.14114004918670     
   7.26536537308302        3.67974671395224        2.15108056009632     
   3.31925096897393        3.54948974967862        2.11844926544415     
   1.50234597963414        1.83457186257625       0.112035619942010     
   5.40882215532601        1.78086975242611       0.173973513948256     
   1.48653586100782        5.89055931047030       0.167207763050153     
   5.51459096927492        5.83631045797626       0.175833567149063     
   1.36963717814379        1.80668370817139        4.06878281509706     
   5.36178294196668        1.83492937798801        4.05009570998537     
   1.42598858293830        5.78077247926228        4.04262351345352     
   5.40208353601973        5.83439007854887        4.08413786071015     
   1.56389909838737        1.33652362117904        5.96111037963323     
   1.34422971580216        7.94744930653112       0.628836469983607     
   7.33024836262654        1.81903876292346        7.49382354839438     
   4.83954355180452        1.97004446102149        6.06454892871661     
   5.75475343897321        7.68041054020325        7.74378762690522     
   3.49438471019792        1.49967699205402       0.589389354799503     
  0.942326107529888        6.02487608132930        6.09814563279859     
   1.65234532179367        3.71370294202989        7.56252782365415     
   7.56332151021106        5.43360796122783       0.562032907632462     
   5.70352637571740        5.43245905110688        5.97910218787952     
   5.18044359510563        3.86986615098091       0.534483888462216     
   3.35565536868762        6.02425234224434        7.61884300642699     
   1.12312103236126        2.23912500014539        2.11808877384210     
   1.18232835049157        8.01574077277177        3.69550482034116     
   7.23521808640267        1.90271827793439        4.39358598740840     
   5.93158295370539        1.52115916107326        2.08174046898335     
   5.63996207453399        7.75227008174543        4.53078429217587     
   3.46610058342544        1.52679604982496        3.73845442801378     
   1.96323162224539        5.53453512807764        2.11364470091056     
   1.59739920032653        3.70557706365455        4.43846230852111     
   7.43977039909872        5.54877889988885        3.74535210747173     
   5.27113385758047        6.46588298934813        2.15213628651038     
   5.06940969732829        3.96242227585844        3.71127819587643     
   3.34783009537162        6.09267004599868        4.50428465301665     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.232321646748     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.217714047965636       0.667510318556724      -0.313531773516895     
 -0.221538521134596       0.885601485425056       1.174243945598646E-002
 -0.631375559885796      -0.463496017442950      -0.186828595500699     
  0.389783957733889      -0.148406108973243       0.421011517679976     
  0.461588119738346      -0.600633300216245      -4.892138785030360E-002
 -0.227949341007329       0.182045677097651       0.683102268026440     
  0.210211306701198      -0.305639375591550       9.563432690142898E-003
 -0.192268980137581       0.165964955857251      -0.112449869727998     
 -0.857956200588999      -0.611000665459774       0.229426570708364     
  0.481892600578209      -0.255191847183209      -0.475375047803263     
 -7.125589429160747E-002 -0.223101917535806        1.14499138034543     
 -0.401869016976313      -0.506197927035350       0.756362418953606     
 -6.838986619719981E-002 -0.544867728157845      -0.485566455000085     
 -3.081574632375505E-002 -0.976442296038245       0.445889506602993     
 -0.243154212407819        1.08013052083359       0.220325386710693     
  0.340801266042856       0.689407706051376      -0.389502966755508     
  0.351470805418040      -0.481471343628811      -0.134416101625841     
 -0.281013263172903       0.646884299560017      -0.501533654191610     
 -0.589501790629505       7.989248940145940E-002  0.427504278112020     
  0.160590965469417       0.186491802532249      -0.273637658264361     
 -0.243509740302025       0.161309321341914      -0.655350039079194     
  0.458950512468700       0.283333481012450      -0.139860067777021     
  0.437313142863470       0.221125345844920      -0.710130361580722     
  0.193453070099610      -0.237078655377530       0.176840848193484     
 -2.632521410341617E-002  8.671144020716948E-002 -0.151059339015921     
  1.169505811529283E-002 -0.344779418269192       0.434307823057664     
  0.180719930271828       0.606168487860589      -4.131990950994111E-002
  7.899468089008006E-002  0.197640365255400      -0.266321190436210     
  7.231815694828984E-002  0.303593423930505      -8.162641543562781E-002
  0.235244901243593      -3.522037275588089E-002  0.650638221637321     
  0.178500658445596       0.487091038800689       0.162520985212457     
 -0.707694122792381       0.693545481887048      -6.935513468914258E-002
 -0.145509076636100      -0.216040338973202      -7.989192992799941E-002
  0.222271587555276       4.830199050776823E-002 -0.458959006416219     
 -0.282132498978817       5.681902793047964E-002 -8.525764246940019E-002
  0.136432671105601       0.316674389465145       1.233628135699516E-002
  0.617796373368277      -0.432597809838734      -0.168461285116208     
 -7.653126333004887E-002  -1.08615446228106       0.319327211913981     
  0.250710562510609      -0.431551128241819      -4.692755007503014E-002
 -0.380685896904724      -0.145001556165392      -0.220458376672357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.56194706332090       -19.7092282709356        9.17630966725160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8118279061719       -7.31613036146635        5.02882552328244     
**************************************************
     Configuration num.    156
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.709894463127780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95295905154922      -0.114207777802702       4.058498401783890E-002
  5.089516888213444E-002   7.88067368458231       3.186412338692633E-002
 -3.714867768794640E-002 -4.246799101621319E-002   7.90332573478080     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09710675040646       0.270516735955960        5.20321892750806     
   3.09039688879107       0.251631725593521        5.12731448733555     
   7.30780780518989        4.19736818717813        5.26616364893722     
   6.93200295172440       3.650960814217804E-002   1.23854038551337     
   3.20204790106283        4.26415813533593        5.16986468798122     
   2.88523237085865       6.029154453349415E-002   1.30310307619660     
   6.97566975452969        3.96424529119487        1.23113900556182     
   3.17146062106012        3.90992642476219        1.17436010715791     
   1.10197538143785        2.15372594184171        7.11272299556476     
   5.12395441396695        2.11757921615230        7.16284731401978     
   1.08984498363617        6.06342209408742        7.19901389699418     
   5.02701639378116        6.10162338339674        7.18127140059164     
   1.01112877902955        2.17247083664939        3.20944004183066     
   5.05246430158632        2.15182841563271        3.27766525179576     
   1.13675102722625        6.01702515624561        3.22724615563442     
   5.12918436899699        6.06978919369956        3.23552063729945     
   1.16282814537014        1.76576154037889        5.14457205295792     
  0.879814540906237       0.207141952597510        7.43833039253979     
   7.06811806133831        2.31296260077894        6.87916807644431     
   4.74085049467437        2.31631661015073        5.18936193975439     
   5.40643655548030       9.310962007039682E-002   6.86154719835097     
   3.07159799725340        1.86640903055596        7.49975953242017     
  0.750920816839026        6.30488430899288        5.25822768277164     
   1.39850344836548        4.03341568058222        6.72556732119239     
   7.24344001886259        5.60180686434578        7.53764874861516     
   5.21934714352291        5.71004854202537        5.21264895216035     
   4.92215019523345        4.14967293558789        7.47886443790913     
   2.97067701379707        6.33102910150272        6.81214783227149     
  0.926913655991134        2.51001520931940        1.27057857162215     
  0.818324406634730       0.163307098644551        2.90068980758534     
   6.98728389360440        2.38661015409702        3.60789165165225     
   5.48346329201270        1.96027311198373        1.29722685305792     
   5.47514533862940       0.113689632477956        3.45053667558813     
   3.19193069820470        1.78656203874316        2.91742783299785     
   1.60350910134049        5.78628424082932        1.24494045861363     
   1.17804635101772        4.05405845284077        3.67114034313042     
   7.14371148192560        5.73156265135516        2.85847263019178     
   4.90826885498197        6.40316100062497        1.30998108613923     
   4.64143118793522        4.20513198547198        2.90890957351885     
   3.09106336468000        6.34348438798441        3.53291404208863     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.922633122500     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.289357130965149      -0.164232927143700      -0.326032922938612     
  5.427401669882947E-002  2.023171573565255E-002  0.367640283659084     
 -0.946517476338722      -0.452755469488200       1.696652810075034E-002
  0.288842190326626      -0.238305224607857       0.314255684597740     
  9.946373331002251E-002  3.425605376474528E-002 -9.664010727859296E-002
 -7.894434315869853E-002 -5.983749494804128E-002 -0.523857610167168     
  0.307102260020265      -8.143814667225453E-002  0.537874350552621     
 -0.977469242720796       0.158952762342254      -7.522461423180229E-002
  4.702547175440834E-002 -0.422979323796443       0.587579391659006     
 -0.618994659030259      -0.254639907039897       2.179579891666052E-003
   1.21186026724934       8.008418875773908E-002  6.096847817268861E-002
  0.577564949059234      -0.597624232780568       0.155787011499526     
  0.452109558790251      -0.427794632472834      -7.401662666695424E-002
  0.993168444833828      -0.196443409862266      -0.373373917201442     
 -0.314331254484737       0.714186904863247      -0.428103544025594     
 -2.610261978592883E-002  0.143554687439076       8.384716524425756E-002
  0.843264697075101      -0.406162357570996      -0.158199182261606     
 -0.479560619141956       0.387497836455407       0.388229605892670     
 -0.416088795377464       1.022104641531599E-002  0.242645423540444     
 -0.638897184529660       3.948720261179048E-002  0.213351292655898     
 -0.397466111244282      -0.404955379453173       0.388819794550466     
   1.01571083341172      -1.480052928560609E-002 -0.195563643042165     
 -0.228987592468078       0.454107948466343      -0.322880769851625     
  2.227788440396572E-002 -0.137965084460148       0.436797641813747     
 -0.935931156023889       0.607494023300097      -4.536130360081025E-002
  0.588881040162810       2.455574590509902E-002 -8.595768814519830E-002
 -0.465849102422740       0.142446048644066      -6.540788279453490E-002
  0.437325780798470       4.743288956375814E-002  4.923329142296799E-002
 -0.226912924984576       0.243376940163299      -0.160717144258060     
  5.472390197134951E-002  0.854338613925754      -0.257180137506422     
 -0.960338999193119       3.036803674413033E-003 -0.233172396263434     
 -6.121217114462170E-002  5.599363709821922E-002 -0.312323093147187     
 -0.407839825410446      -0.817405996933682       9.398408597996369E-002
 -0.386774703963862       0.238211771083791       0.273310542087185     
  1.835894499441510E-002 -8.571057522672095E-003 -0.407465142656791     
   1.15684512891268      -5.314910820298898E-002 -0.338670443507929     
  0.314909019368360      -3.673268788496386E-002  0.369761505898756     
 -0.111179301525860       0.514381348035846      -0.862876267728318     
  0.689557499958325      -0.213261918967327       0.443499850265626     
 -0.796870415320829       0.226252646305911       0.270923343878161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.8020475044072        24.8186957578736        14.2798518446044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.44596176013893        4.51158058430432       -4.08067387572719     
**************************************************
     Configuration num.    157
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.709894463127780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04535941857409      -1.589320645211712E-002  0.115338254638995     
  5.181087458573601E-002   8.00827967982716       1.274749699485207E-002
 -3.732770634502956E-002 -4.267265475916911E-002   7.94141381431012     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43207270334775       0.525029590379925        5.13428068523025     
   3.44894251052697       0.522928488082212        5.09915028977184     
   7.34062082423407        4.48270737115074        5.20304767292999     
   7.19211532948076       0.194432443638656        1.20086459841027     
   3.29342702089193        4.66316219028279        5.12058557765389     
   3.13104123432278       0.267570149675454        1.16317783689759     
   7.03999495889715        4.23197448983785        1.18839976103096     
   3.10844546904731        4.12719983037687        1.30279878624094     
   1.23248349813245        2.35421427178567        7.02971065971054     
   5.16374884094772        2.37095927332096        7.08054635663514     
   1.23825667964558        6.32179737429387        7.14530034771354     
   5.22596933887133        6.38798084521031        7.12416871600239     
   1.20870890178186        2.33004943975709        3.08906780288918     
   5.24675888562584        2.37805768633571        3.17384239083177     
   1.14428873855548        6.39790888730002        3.07171045231290     
   5.20503580045878        6.43911309514592        3.19892234032943     
   1.35914549791806        1.94403960828754        5.03134313094008     
   1.00802925531451       0.442142824781574        7.47939745806069     
   7.09503606642358        2.59635359960306        6.83405768177276     
   4.71954040375293        2.76006825188770        5.02037401663333     
   5.49832226003113       0.336743244450745        6.58824098557320     
   3.38553905878147        2.10638228409882        7.61007483476112     
  0.693525286901518        6.52384242776654        5.05994625827892     
   1.44642238236430        4.23222144440598        6.66419714384434     
   7.31855937585792        6.05315827425087        7.66564821200040     
   5.37151685422458        5.91783220990526        5.14585367802788     
   4.90707308715250        4.48270382824770        7.43316122435447     
   3.10524794741142        6.72384735907033        6.80966996045546     
  0.954220957520179        2.77150382905215        1.29218274161770     
  0.974636421102353       0.441537852695040        2.69170139232179     
   7.13788735656579        2.75730872731082        3.53419653012355     
   5.76617664615849        2.24683991666009        1.24757998957628     
   5.52767470442897       0.283808050901686        3.61892772596968     
   3.36443666404389        2.07009536952817        2.69010101200433     
   1.58998706511304        6.06677694564447        1.19738491991631     
   1.58363960487839        4.26260976189464        3.47149524304444     
   7.35296300740854        6.07369016674100        2.87872439450379     
   5.08375611372858        6.92631107153349        1.16789387000647     
   4.87173121160153        4.58989224836751        2.76370058406489     
   3.07564785739720        6.83175775992527        3.54737506415576     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.894391699658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.522118762123871      -2.519419939543404E-002  0.155708361072281     
 -0.315383993504166      -6.472027656446670E-002 -1.025033784851976E-002
  0.272352649108472      -0.316267200651980      -0.246111389481117     
  0.126320524600095       0.285372808322349      -3.147552279029263E-002
 -0.363438197420471      -0.221314578442229      -0.135900896019488     
 -0.960816853005889      -0.138623297589693       2.049834483557209E-003
  0.456462163628645       0.254953428676896       0.537961573792464     
 -0.181372148902111       0.326494857030333      -0.641937903570564     
 -0.259774051471247      -0.183462597443768       0.658883981549411     
   1.29834884741799       0.374931068041583       0.377859545483094     
 -0.637668401062796       0.239600835969759      -8.665944263175180E-003
  1.645989792025120E-002  2.027139508674623E-002 -2.809992889626208E-002
  7.713531407142937E-002  0.794786427411448       0.768652303255099     
  0.221881170851735       0.424234210739751      -0.356125238841447     
  0.972252835370220      -0.400403668695560       0.755733208290355     
  0.345660023026337      -0.189025743645895      -0.408786141581042     
  0.501633942502920      -0.444516230904085       0.424729866996875     
 -0.411193413071392       0.138618259700758      -0.355354370186154     
  0.114797940967131       0.172652703507548      -0.231739693369439     
 -4.041189433250094E-003 -0.535202732473874       0.745395682275497     
 -0.304415270946544      -0.452000834385957       0.765891039143538     
 -0.996211198548855      -6.082581043585598E-002 -0.658963740077941     
  0.165242563533272       0.116130897476009       0.529600785126862     
 -6.404090616529934E-002  0.161629733318222       0.448730185026935     
  0.418184687366579       0.498955017054977      -0.858554513779601     
  0.345309129991599       0.261705037239547       0.393596615125039     
  8.547838024346754E-002 -1.791706046078238E-002  0.249168991216141     
  0.136693440614756      -0.234135044369928      -0.173263123836065     
  5.377718668030926E-002  0.318799052758056       -1.98609379426423     
 -0.748416274604528       0.190645463515550       0.149799151611017     
 -0.288963485381352      -0.309882596992164       0.317016899561995     
 -0.354513567995124      -0.729175185130046      -0.231135074207053     
  1.258214045930984E-002  7.768731433664140E-002 -0.386767190206122     
  0.138015439413000      -7.273516808762545E-002  0.499466735270179     
  0.534701492212184       0.192474564019413      -0.583985112896076     
  1.385308829252589E-002 -8.984701645128107E-002 -4.111201724551881E-002
 -0.566299875096191       8.115520890699943E-002 -0.146668093349831     
  0.220701715077163      -9.181578750680852E-003 -8.729763376963789E-002
  0.211437368424746      -5.484932206737745E-002  0.205261881326955     
  0.195956484193568      -0.478629373004573      -0.302920468110871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6920459510334       -8.10495520367682       -16.3170054482431     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.21323801554214        1.32299162146206       -2.58524495254384     
**************************************************
     Configuration num.    158
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.709894463127780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03870190939001      -1.356187255642721E-002  0.110220633363682     
  5.182492423735421E-002   8.01177762216441       1.459224806475886E-002
 -3.732040324351896E-002 -4.266430592768175E-002   7.93986009036231     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42989327147846       0.525470400433075        5.12888814902762     
   3.45411288801886       0.524330299608782        5.09199435313684     
   7.32749505104003        4.48702879683561        5.20535767901092     
   7.18878908096745       0.197498216219248        1.20529011916311     
   3.28556683524510        4.66715296343185        5.11832769681629     
   3.13474616234895       0.283462960583396        1.16092207307848     
   7.03397826674513        4.23563514529558        1.18002745852568     
   3.11614209834511        4.12654572869938        1.29702121351968     
   1.23927105727979        2.35341195846392        7.03645139643949     
   5.15869631849561        2.36985030770203        7.07234625986217     
   1.23563598481586        6.34011008551897        7.14403067397321     
   5.21174890212724        6.40374969188609        7.09013798191347     
   1.20237470692226        2.33074511099466        3.08576954728780     
   5.25178742135413        2.37527606446535        3.18484750765250     
   1.14347895538397        6.39150884830510        3.06999273192281     
   5.19694917377189        6.43511310580132        3.19925550466363     
   1.35055539283850        1.94007951545603        5.05403850459509     
   1.00124992897606       0.460276080366675        7.47181940341859     
   7.10110646617020        2.57194274733761        6.79687490734700     
   4.68891653921946        2.73910304300552        5.02841520891268     
   5.48677829723623       0.340808959594345        6.58366598200577     
   3.38848146630850        2.09838518362442        7.61299486534048     
  0.691801280190346        6.54329462381865        5.05803655305509     
   1.44890549529642        4.22244347342236        6.63852825158518     
   7.33112702868016        6.06986894916258        7.65523820718564     
   5.38255395389725        5.94494407727427        5.14177654795771     
   4.91366704524453        4.49473920871935        7.44744799625537     
   3.09434962791058        6.71748175543731        6.82271853335312     
  0.953229609665301        2.76606943714697        1.27226002559130     
  0.929228431044789       0.429339319697772        2.69609840617264     
   7.12139351620228        2.75952228714809        3.53482459376297     
   5.76558983919437        2.23286499163069        1.24299901617129     
   5.49082071018478       0.285162779221870        3.61568249760518     
   3.37805906126332        2.09156319457578        2.67358622732768     
   1.59528815980235        6.08114614897042        1.17850561323384     
   1.60082619961637        4.28627792328571        3.49075085505562     
   7.34757236980329        6.07981952517422        2.84051203599759     
   5.06015579229434        6.93209784784808        1.16474322764537     
   4.86298575214209        4.58449507332617        2.74484615861783     
   3.08084586069559        6.82214987923116        3.56096844061659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.942860907053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.553751631065199       1.455654365233843E-002  0.231781675739525     
 -0.474986307071552      -0.109999582185804       9.128217181530213E-002
  0.475337046257183      -0.313458452980305      -0.175168040540002     
 -1.813259586655244E-002  0.188345197853439      -0.243830687382396     
 -0.367762720196951      -0.184106026210664      -6.193098197601275E-002
 -0.921982643101473      -0.326200754351369      -1.560476853896336E-002
  0.364032436955641       0.330535466472464       0.423691142194801     
 -0.226755407469110       0.476798993196970      -0.730195501184751     
 -0.360749728645200      -0.139035596262946       0.521932757397490     
   1.43577727656308       0.343655111698281       0.412457425317750     
 -0.648407835128939       0.132022344468346      -3.041508835431726E-003
  0.121861296374680       1.008474475850272E-002  0.518792765311966     
  0.119441479506078       0.786728827100281       0.838331824295015     
  2.602276187747690E-002  0.446731872382149      -0.607051733089291     
   1.01970778698141      -0.324854301862432       0.624600621105928     
  0.303342826903102      -5.697461778736580E-002 -0.630337415665013     
  0.588373313132202      -0.419882383531633       4.215458438112377E-002
 -0.340302526439976       1.482021313233894E-002 -0.280368908928041     
 -0.137626309907740       0.331861537329081      -0.116196679209422     
  0.115407713040380      -0.375895301767804       0.666721743356742     
 -0.328857881304149      -0.510873989621728       0.708477724055933     
 -0.998950856569886       4.359600814572633E-002 -0.689896218736926     
  0.145541864646505      -4.133688768958736E-002  0.507301330439414     
 -0.110747932948971       0.229766789533939       0.548645836081137     
  0.246619166627701       0.393440256800089      -0.837076337280025     
  0.285840575365996       6.723826739509599E-002  0.334006192579572     
  0.145310037401652      -7.530384083908187E-002  5.736885120409998E-002
  0.257008090977556      -0.128240597266572      -0.338852323605237     
  7.523509762603404E-002  0.339629317502126       -1.71354779656148     
 -0.423615317153781       0.422367268623557       0.281961700683548     
 -0.149974779742283      -0.232598386940152       0.344013066355909     
 -0.295498746127983      -0.587344463700385      -0.201528828360329     
  0.160876755148120       4.754208475909071E-002 -0.394789664220018     
 -4.515645276371322E-002 -0.180195166127569       0.601629365006691     
  0.531844094423179       0.145407671786107      -0.328955660570001     
 -0.210781164196270      -0.351353617615625      -0.281369933921257     
 -0.575651806113872       2.543357885739437E-002  2.112215726708871E-002
  0.335764575811344      -2.868960170387237E-002 -0.140311841043470     
  0.375204203718140       1.510594632161348E-002  0.412392875468359     
  4.503271098749252E-002 -0.434528872895978      -0.384091938939863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.84516684168955       -7.75213390881623       -15.9270181532022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.65025067142510        1.46456936384218       -1.52896881628230     
**************************************************
     Configuration num.    159
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.709894463127780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01541061716516      -2.963623214132827E-003  9.276304653161679E-002
  5.198131579578648E-002   8.03206863716056       9.241397983836941E-003
 -3.725041150652871E-002 -4.258429208409644E-002   7.92496945273155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41332365763429       0.531451310611196        5.11003048121288     
   3.47025360442027       0.529544801538804        5.06709138397117     
   7.28240300934453        4.50680244695384        5.20635957785116     
   7.16776814243974       0.209253350114026        1.20755960345145     
   3.24894954486619        4.68392995173067        5.10172141306398     
   3.13330893710222       0.343118042340522        1.14747002096581     
   7.01102869502344        4.26750894975422        1.14411715188991     
   3.14432828108732        4.13719244489040        1.25261143463603     
   1.24333127700745        2.35504334915636        7.07422945208259     
   5.19589292250595        2.38038078362346        7.05699251553119     
   1.20638617861636        6.43054551877363        7.11552591776059     
   5.15625902885395        6.47562450930025        6.98872491946356     
   1.17530884086276        2.36417248134408        3.10482773447234     
   5.27152112150816        2.38849667834008        3.19600986422129     
   1.18111568215591        6.36177549392987        3.07390065940978     
   5.18452796221224        6.42959229287653        3.15282381894921     
   1.41815370181817        1.86739117572872        5.06799090088297     
  0.929053984845463       0.501700408056685        7.40863570291909     
   7.09456547997165        2.55506266608458        6.65048628265550     
   4.60061787199519        2.62799709549520        5.09927880588776     
   5.39890807311654       0.299086209512349        6.64096053202208     
   3.28612299543319        2.07511648304127        7.50887016279515     
  0.711973629946532        6.61280970044854        5.08042955517892     
   1.45016503697814        4.23430558536096        6.60880480066880     
   7.37325499651046        6.17801650583282        7.48504825209566     
   5.46310415960893        6.04833692647434        5.11662591099048     
   4.97528022798464        4.49115812666170        7.47150638646085     
   3.10017488984188        6.69475173540547        6.78288438722903     
  0.960919734874160        2.78926880488797        1.05075062262231     
  0.730702886741365       0.415854986133199        2.74887360526519     
   7.08362312333483        2.74685112357948        3.59087963152693     
   5.72723475120013        2.12325323021992        1.24019087147744     
   5.39728999491484       0.290910354931713        3.54571510196256     
   3.40645158286566        2.15945594828288        2.70531336433208     
   1.69312772335107        6.16152040169373        1.11741090055289     
   1.59453519498673        4.32039852918828        3.47791677946668     
   7.27642622046678        6.08405449735766        2.70241434152163     
   5.02633854865945        6.96326644222255        1.13507737301779     
   4.90556364828349        4.54994359639781        2.75021456592340     
   3.10940289787543        6.71256694583255        3.53782634002566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.053520226131     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.692096547577678      -6.982181697705916E-002  0.476272055783070     
 -0.910293707063234      -0.363543347647490       0.392428873405914     
  0.786491361111210       0.107489377204474       0.141606800652260     
 -0.667034602595038      -0.269047754735733      -0.884914220922688     
 -3.523396328624545E-002 -0.368708329546671       0.417757633919768     
 -0.323571815116588      -0.695126549245278      -0.218408970351906     
  0.146568452411603       0.533078508744279      -8.212447357157318E-002
 -0.171717338576412       0.729888753946938      -0.904547011092613     
 -0.397162884095745       0.139367723882868      -0.843847737589753     
 -0.123778694874220      -0.168354419732145       0.330473013005593     
  0.354471653306398      -0.266998905544205      -0.395975404041358     
  0.540065880896910      -0.620379921282072        1.84852312336182     
  0.136261073064118       0.328151549605610       5.580774791879191E-002
 -0.800026199610218       0.186326512206174      -0.456554268553169     
  0.174546652827463       0.181697711900895      -2.362190736973135E-002
  0.370340815169823       0.278871300137076      -0.669350079661926     
  0.187013140106408       0.128689449218196      -0.237843270047344     
 -3.718307285749815E-002 -0.401700059308204       0.115121310348478     
 -0.305358670692243       0.412132347568973       0.381437199068651     
  0.704931146232595       0.510338515755278      -0.163319681282054     
  0.110159556357998       0.262202446815350       0.120061505422671     
  0.492583841004406       0.329358483986151      -0.163405228720299     
  0.301009192939533      -0.537421686008182      -0.414234922073879     
 -0.132051609340933       0.160556966408785       0.339495250586384     
 -0.730313045562808      -0.332025437198116       0.178123779462949     
 -0.195223150335528      -0.411966210145373      -0.193035356338471     
  0.131057197265651       7.935907254582754E-002 -0.230763646674704     
  1.535260293513665E-002  7.386184969609096E-002 -0.490778860689431     
 -2.156859145134133E-002  0.261836619882370       0.967192944954458     
  0.956464427642862       0.704605023591638       0.614344371098724     
  0.465101985389635      -6.945033124280471E-002 -8.038670799735795E-002
 -8.140149725376551E-002  0.423548461605311      -0.295044982881595     
  0.491348869265219      -5.850881348944952E-002 -0.193039385636598     
 -0.777003351296221      -0.365393937987877       0.150010411946482     
  8.508499658167480E-002  5.970656433191806E-002  0.601211988436575     
 -0.645354038999953      -0.594429395851323      -0.604732875586986     
  0.449759928037291      -7.184451096999118E-003  0.534288087625422     
  0.145876842366885      -0.189121347240004      -8.008808613323135E-002
  0.282146202926792      -5.059746215010984E-002  0.321263667104094     
 -0.293233789920994      -5.004090700855904E-002 -0.346064063348523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.27440788854521       -7.39172137909655       -15.8541981110438     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.28004691229467        2.74607601581706       0.859123909840284     
**************************************************
     Configuration num.    160
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.709894463127780E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01163028976869      -3.090437557483734E-004  9.022459718350963E-002
  5.202203698564369E-002   8.03730207262438       7.778824217774316E-003
 -3.722843116595994E-002 -4.255916438192350E-002   7.92029316807434     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40836210547551       0.532705677431579        5.10801567684957     
   3.47139074604897       0.529770498366073        5.06433518822182     
   7.27651970729368        4.51146974301972        5.20807928225023     
   7.16119859895449       0.209974062401610        1.20366809036993     
   3.24017141700552        4.68646366646684        5.09894317730135     
   3.13110951844756       0.354748451255726        1.14403738817363     
   7.00839645587600        4.27917650996541        1.13707015667093     
   3.15089701921961        4.14268803902325        1.23893248199217     
   1.23980175306840        2.35639610636628        7.07765841804477     
   5.20758265871562        2.38425504022965        7.06010398549845     
   1.20098145550052        6.45169966424452        7.10408047138138     
   5.14648825697665        6.48944587767548        6.98373820216850     
   1.17041841218482        2.37926952429813        3.11505116653826     
   5.26989874340896        2.39648068262772        3.19244926933888     
   1.19669015863202        6.35809582871060        3.07684513825053     
   5.18683475331470        6.42893930554685        3.13259304387047     
   1.44752647155896        1.84772425534495        5.05697075099535     
  0.907790366623546       0.497217646972691        7.39590304467008     
   7.08315948966925        2.57372982773717        6.62951043500573     
   4.60092321276447        2.61167921371940        5.11392476518095     
   5.38079149862851       0.289594219257550        6.66833579160659     
   3.27262325624778        2.07840047715768        7.46897827938061     
  0.724125470877373        6.61750999430799        5.08716181951041     
   1.44548544518332        4.24445005917373        6.62124444746890     
   7.36289969707375        6.20036371458382        7.43604829671621     
   5.48075713082221        6.05652375332858        5.10282348445289     
   5.00132190308345        4.48455624233487        7.46780399578989     
   3.10626203622632        6.69359553170543        6.75275714884235     
  0.965763784257410        2.80713691516636        1.00205821304007     
  0.709607885018214       0.426149518986942        2.77783293584274     
   7.08861607066155        2.73939708401299        3.60905020142165     
   5.71723356694329        2.10331853660127        1.23694412172579     
   5.39440955087651       0.289752058067571        3.51805700662671     
   3.39841301768047        2.16504027077909        2.72609901127706     
   1.72409560337880        6.18216560332245        1.11831290361139     
   1.57077490502992        4.31121398675674        3.45414666843404     
   7.26605986679118        6.07925303855121        2.68365082854552     
   5.03307585603693        6.96836682364235        1.12489786512793     
   4.93424718801626        4.53852749406532        2.77240242761557     
   3.11041604344018        6.68079239767470        3.52135693569823     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.006928086608     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.664407055982344      -0.104195425996648       0.450624830787549     
 -0.858638033993738      -0.422050504858153       0.315217764973046     
  0.726567299342186       0.233146256380649       0.107289643525102     
 -0.636339285901712      -0.338546379616738      -0.766195876211280     
  2.329764618319470E-002 -0.440823414285180       0.408684386410267     
 -0.173374654555767      -0.691892511953832      -0.228374069248120     
  0.172446430981944       0.531059553921011      -0.123856177876324     
 -0.142385495383237       0.733272230599940      -0.803030564286411     
 -0.349109864290364       0.117522745659764       -1.32192555766888     
 -0.414860474551419      -0.251044875771162       0.199235703575596     
  0.487674045104812      -0.404846698154719      -0.419148276103952     
  0.689723899691832      -0.880983803608981        1.73990178158584     
  0.103908578155619       8.931655143894482E-002 -3.119927971617223E-002
 -0.701011941239961       0.100184702426614      -0.270669272570210     
 -9.050612282494741E-002  0.266075811238775      -0.116240809773725     
  0.428449374582740       0.296557363848208      -0.447860344528482     
 -2.226134082821225E-002  0.311317673966070       3.740125041880051E-003
  4.962265180016059E-002 -0.292811370742568       0.171003882108285     
 -0.112182958675504       0.248300258577088       0.458787931089851     
  0.743431426661806       0.628065459259411      -0.310102621472025     
  0.204905080648075       0.514350900942693      -4.838218372274739E-002
  0.633777680710661       0.277429135682712       0.124098743860562     
  0.328305995354858      -0.540212158123925      -0.625616885175190     
 -5.485290959564296E-002  0.118638939581486       0.201492215517694     
 -0.693800758876543      -0.388235868688500       0.432698029118774     
 -0.365790983816257      -0.320592302503566      -0.146274611372616     
 -2.771117897964240E-002  0.176308929627943      -0.170555131178856     
 -0.106747856301965       5.516414050538522E-002 -0.383151471973168     
 -6.680864539713635E-002  0.237656715719892        1.50625371449033     
  0.999096452977722       0.653437944715379       0.406903357598807     
  0.373717016258244      -0.107678760921672      -0.243444450755376     
 -0.102522686322525       0.596784450024864      -0.307720899788277     
  0.444516224580195      -5.940477308106504E-002 -9.274705327199337E-002
 -0.786951231063960      -0.316891726955560      -6.518698058413507E-002
 -2.988659463522685E-002  6.251623783007100E-002  0.525818829089140     
 -0.486981596555800      -0.477378775742160      -0.444512179146173     
  0.648035289279247       8.096387989451721E-002  0.532668419909481     
 -2.369816242184248E-002 -0.231908258535298      -2.395547547244429E-002
  5.674672228366462E-002 -0.109909515533442       7.006973121658822E-002
 -0.193697571007002       5.302298861163490E-002 -0.254406545449893     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.35098229989117       -6.84699445155967       -15.2927189685313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.95161525452946        2.59504870418570      -9.877611489450255E-002
**************************************************
     Configuration num.    161
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.702860451975279E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90709866711230      -0.112110264234821       7.344686893778445E-002
  5.218873637822676E-002   8.05401362396636      -4.750626050738067E-003
 -3.671077639346138E-002 -4.196738670380783E-002   7.81016288781060     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18840999528413       0.389152837569013        5.05366902936322     
   3.34156771100754       0.397474562686343        4.96870386579582     
   7.27026873463594        4.40174888544284        5.11456607104631     
   6.99425863681682       0.137639487045759        1.17029205492861     
   3.21406663004185        4.45083211557204        5.04820014072162     
   3.01888549857062       0.369032927061839        1.11132687820252     
   7.07976038080318        4.28199920197556        1.11399065962496     
   3.06765001404179        4.35301622776590        1.02437407821653     
   1.20016494960783        2.36402005305396        6.99656617151740     
   5.11566909953323        2.35664807610504        7.02522529729944     
   1.24839584546164        6.44749291465234        6.96121251768552     
   5.15701830188885        6.36874632783397        6.95611875017917     
   1.26008861842602        2.40578161060265        3.07550021772067     
   5.23826299477658        2.40511108125336        3.12281034153739     
   1.22875749621694        6.48597255153550        2.99960123627871     
   5.21033598241033        6.36333491588984        3.14199388242825     
   1.40258766361146        1.93941964306358        5.00619371939081     
  0.952840956040640       0.495224564785630        7.31672896365328     
   7.01864335407147        2.70664993957462        6.73036172499033     
   4.77960675513005        2.55451359820431        5.06328486523974     
   5.40247253093219       0.209915414595377        6.63586111739074     
   3.29284208352945        2.07933228749526        7.27445144531476     
  0.805025796004318        6.77570671881999        5.05005365695348     
   1.47846748853753        4.29537799036966        6.65727240623240     
   7.22244028614605        6.03738284310276        7.39254653916054     
   5.49458026206915        5.88093657293873        5.08223140170970     
   4.82438262141163        4.46919255410918        7.21525088633559     
   3.17328129284821        6.73184508284407        6.65559409507456     
  0.976139440963866        2.89897981380807        1.30093529617933     
   1.05450576661026       0.483680332168270        2.56816131621910     
   7.04971832741705        2.58928575789926        3.42645338626943     
   5.58226156656049        1.95010603431212        1.09500240148933     
   5.37371608493264       0.120778057436366        3.57662428756753     
   3.32798318299608        2.21204581853532        2.75763246120141     
   1.67038664120437        6.07712115505324        1.02162357608739     
   1.45438412695261        4.41396236251317        3.31605598414426     
   7.25071208523460        6.15899087362010        2.75711789657484     
   4.97404105396515        6.91761559494138        1.03478962860362     
   4.92464832735078        4.48643647990049        2.71505450528723     
   3.19199615119831        6.64974937808358        3.40973158945377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.910697978354     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121874944586358       0.482541842299116       0.464322498987569     
 -0.224714983569528       0.447631410544128       0.556802700107095     
  0.290092496156804      -4.963057673859358E-002 -0.383337281220740     
  0.226734752397319      -1.777985014376748E-002 -0.404568425359484     
  0.725557454171386       0.151570799236164      -0.732708472881319     
  0.760111944400040      -0.115126257345204      -0.176496962571692     
 -0.356433971945361      -8.911812202484985E-002  0.462152373514336     
  0.951101085925611      -0.816819326929755        1.04682034487373     
 -0.244346591022355       0.224089497454698      -0.113282193565901     
   1.07591353514279      -0.257433493890080      -0.415138021972851     
 -0.285386814078656       0.173086978457057      -0.332013088042988     
  0.239891753949153       0.185234304258443       0.221038867386536     
 -0.221484930005957       0.415923613951611       0.515496723949583     
  -1.47574575543116      -0.161568659643787      -0.712447071277367     
  0.636234374466527      -0.454714624477145       0.623374225605362     
 -0.365288943250460      -0.809625356657009      -0.750077434259448     
  0.158552024699617       0.247948137325629      -0.612042081605787     
 -0.252279296493570      -0.108793030559503       0.216946958052029     
  0.292370834370776      -0.360470297398348       0.242668455882674     
 -0.130869240425049       0.208654780070978      -5.162800532974942E-002
  0.329488933091603       2.362374492131833E-002 -0.319081178322976     
  -1.20876832492527       9.558696281418681E-002  0.307457509550599     
  0.320853137073368      -0.580108772045204      -3.427809658398917E-002
 -3.923991937859967E-002 -0.154228866734696      -3.169508575300391E-002
  0.323026404100468       0.104980052621502      -0.167481679847236     
 -0.435895837604053       0.167228481436553      -0.313337454940069     
 -1.976345000573874E-002 -0.110409421041282       0.510132059158657     
 -0.826710315027259      -0.332569915450752      -0.271853906847002     
  0.307992662230684      -0.229483133360449       -2.04438808662110     
 -0.191938284392874      -0.219386246194731       0.570965603462186     
  0.750218859378910      -8.646906398416998E-002  0.386832399915182     
 -0.276612677834306       0.907664994105984       0.622507004348866     
  0.196565527590169        1.01033290993691      -0.591210201994871     
 -2.421587002833474E-002 -0.355561835164152       1.968279452428056E-002
 -0.548721347218097        1.12849644410497       0.123440965000679     
  4.475727848487357E-002 -0.251547879544543        1.01479465049508     
 -0.135590632511567       1.709038107931345E-002 -9.929488069093437E-002
 -0.165190808843880      -0.481666600936817       0.959964886707574     
  0.340401664344910       0.174570175852839      -0.140343724826605     
 -0.670616701650603      -0.134034385075250      -0.175488997522691     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.6632437345731        10.1202384835387        22.7894086141948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.88025456424103        2.09091842757440       -5.95022051264379     
**************************************************
     Configuration num.    162
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.702860451975279E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90862354100817      -0.125732764991006       7.445313492099323E-002
  5.217627417840091E-002   8.05303767943592      -3.434408675438608E-003
 -3.671053546201230E-002 -4.196711127342886E-002   7.81011163000503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18901042235602       0.379877482229385        5.05614919880124     
   3.33274262941212       0.396208570499786        4.96908322891741     
   7.28325902266858        4.38481467036815        5.10626374602549     
   6.99800237802130       0.129386711081968        1.16930931858520     
   3.22413685955366        4.42871433776766        5.04356313447075     
   3.01880245304810       0.362088776293830        1.10959219650438     
   7.08972152338632        4.27010181399555        1.12643146879791     
   3.06756548485020        4.35974841747619        1.02899766011645     
   1.20167409306868        2.35356373891527        6.97718813418283     
   5.11439997562574        2.34483345968090        7.02671724807014     
   1.23580991708674        6.45273453322133        6.97601340157964     
   5.15657858388152        6.37723692586069        6.95766280640140     
   1.27623705653994        2.41978026432324        3.08502691328216     
   5.23708780277566        2.39715689621894        3.12295202192595     
   1.20862113404492        6.48208964362710        3.02339504403351     
   5.20591937009221        6.36219441807769        3.13503452550158     
   1.38250609779363        1.93199964137386        4.98916033874315     
  0.939200268740779       0.488096223589416        7.34246696658262     
   7.02404513818974        2.69205580736961        6.70913268892081     
   4.76972507268338        2.52875346091185        5.06949493625812     
   5.40022007147152       0.219320763693674        6.63290003696183     
   3.27151594410277        2.05916438152802        7.26390256133542     
  0.843574279297904        6.77613422734900        5.04346974763416     
   1.48789506109434        4.27080194717630        6.65326984413149     
   7.20227757499040        6.03977954574879        7.36915066168384     
   5.47464194412539        5.87074477452799        5.08640435012030     
   4.82212726283463        4.46523422079634        7.22148279763495     
   3.17511746226143        6.70115282644129        6.64802405598852     
   1.00563732279287        2.88439153304054        1.30405864098261     
   1.04713959318467       0.489861926200006        2.59277212863230     
   7.06883445812461        2.58547521788319        3.41073393753968     
   5.57016409714506        1.95374496894564        1.08366754627716     
   5.37659448004881       0.108573184237696        3.58256875328046     
   3.32594888043625        2.20298342682659        2.73201546536544     
   1.65638978051058        6.07699082023302        1.03499248203782     
   1.45394096773065        4.41687707034013        3.30585932739937     
   7.26744621642874        6.15565539419610        2.78229994785034     
   4.98410341235089        6.92178340501349        1.03452829137073     
   4.92345742602199        4.48290757450070        2.74789806390179     
   3.16944843839636        6.63133708505918        3.40452755286870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.960985975937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.185944975483150       0.358673264979022       0.359146610958807     
 -0.241366461208545       0.169810825060329       0.480080763616700     
  0.126336829462857       0.127038909318086      -0.319364106266404     
  0.276907833824095       0.138651576346749      -0.245696351795694     
  0.730750830493073       0.422535916632032      -0.632348689994391     
  0.568245130934429      -5.472185925545760E-002 -6.207058227347572E-002
 -0.237162051031392      -0.145013191847225       0.351443678502902     
  0.914140192875546      -0.862831154609974       0.957595575993496     
 -0.232733570682663       0.258352081704249       0.159282262274962     
  0.855585121641308      -0.194857848776974      -0.486323641963983     
 -7.465050718297786E-002  4.657383347055229E-002 -0.603079252838621     
  0.163100334779396      -8.874760245741699E-002  7.701463933894873E-002
 -0.415318897477146       0.126723534849557       0.195499900969772     
  -1.26789549340657      -0.154674152599871      -0.739830875143351     
   1.19563577126177      -0.276436160333579       0.460087997399534     
 -0.435097702937000      -0.904752414167319      -0.480427447758359     
  0.296416213493558       0.257004947918817      -0.395673160463732     
 -0.198867383697847      -5.737885898227118E-002  1.952635992147810E-002
  0.249850520977485      -0.377503949245009       0.365608117985889     
 -8.269324458865801E-002  0.235596750497082      -0.125803998769026     
  0.296210077370225      -8.917787318522380E-002 -0.287349093110353     
 -0.897882464870187       0.123866370548332       0.247930564086650     
  5.159217549713828E-002 -0.470822269342179       0.115147086257768     
 -0.137545623998921       2.361135796518173E-002 -1.177891674720127E-002
  0.433620492824902      -2.284043070165088E-002  1.767755483212090E-002
 -0.272788371889694       0.133861518816960      -0.319286049880727     
  3.003477952890572E-002 -0.122449754401479       0.538635741161021     
 -0.830169058172194      -0.184498329730134      -0.128406383640522     
  7.241464105915146E-002 -2.256097061895965E-002  -2.11816769479187     
 -0.169137956887838      -0.226041052540513       0.453345760063894     
  0.389872114233327      -7.682039744629542E-002  0.374552190580718     
 -0.119627592945557       0.843110559709026       0.703640713607850     
  0.143650416645220        1.14718940649867      -0.620241897624740     
  8.604940438857918E-002 -0.295469997432530       0.228154553900293     
 -0.631523192115019        1.08823703042154       0.114061834804617     
  3.410814919250102E-002 -0.343510098250015        1.10217383240712     
 -0.539423767653475      -0.111751905412842      -0.253728043679011     
 -0.195586919002176      -0.534948462422221       0.978952703159194     
  0.362755915063946       9.865982406181091E-002 -0.306955004150561     
 -0.478440420730537       9.658740048749342E-003 -0.169039319666460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.8344631009788        9.43972836386072        22.6813579521619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.85318290816526        2.77989078249413       -6.20581921071100     
**************************************************
     Configuration num.    163
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.702860451975279E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00889182095621      -0.270958397464775       4.518674317826648E-002
  5.176912205009037E-002   8.01799796177704       3.518815698189184E-002
 -3.697519812792020E-002 -4.226967094484967E-002   7.86641821711177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26936093876791       0.358560247798812        5.07983520880116     
   3.24449078812563       0.371521272791790        5.09796480731222     
   7.43805705512365        4.27967708321473        5.02968981638474     
   7.12325664686558       9.762088442387064E-002   1.13177227875255     
   3.46296591469552        4.28989324089392        5.01748951622598     
   3.05630346267026       0.250612677214577        1.06238258165857     
   7.17710574972175        4.18724105160292        1.25198640573511     
   3.20838491825336        4.35990731081563        1.16986154991720     
   1.24860041584009        2.46470236061718        7.01995042050405     
   5.28911774766353        2.22300118776137        6.99871462663060     
   1.16022720118915        6.37058561110622        7.03864646859564     
   5.19055410257590        6.20739410669896        7.07643047968205     
   1.13477448105900        2.39590785062586        3.03974550178825     
   5.21485811573125        2.22217443423422        2.99753681660005     
   1.20572505393774        6.41101160441476        3.04650139112310     
   5.22105051276555        6.31252617159831        3.09569241067689     
   1.42114276844208        2.00272249424877        4.91395571753005     
  0.893738482203922       0.521181200170445        7.33289135332981     
   7.15648271316770        2.49662760909691        6.51551833004290     
   4.85844380988003        2.41782072349940        5.07238807195341     
   5.52786151557774       4.420723409971223E-002   6.68606892594781     
   3.34445045144357        2.08559853239374        7.42140324590426     
  0.813841803889017        6.70837868553956        5.01577179712004     
   1.53795234344781        4.35882096914200        6.60032165272143     
   7.34746632661384        5.76409400817238        7.48847533620754     
   5.38527870568988        5.79640682473218        5.09722193494684     
   4.80289678022596        4.29203688681778        7.23252842396990     
   3.03465564782395        6.83900859333062        6.86758978985169     
  0.996879695652515        2.86623981903820        1.02853573583293     
  0.815932367867733       0.512955783744283        2.57771466540040     
   7.14011161390976        2.49756792914190        3.35252696765349     
   5.75562194926181        1.92441214183648        1.07122846597365     
   5.47798518654333       0.143647892517439        3.39991979786285     
   3.32523145835269        2.04674295302547        2.67335257401847     
   1.66254655424724        6.07588941074478        1.16628616227723     
   1.49614345679795        4.29389643162288        3.31051472028102     
   7.30060556514519        5.84712577318582        2.80169469682016     
   4.99973039205501        6.63702947319255        1.19716731954206     
   4.88804118605572        4.43721052441910        2.85462226116727     
   3.03891528302117        6.70483165153830        3.50895464710454     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.948896524147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.119730781027438E-002 -1.627192696084934E-002 -0.245872915133369     
  0.184832273633876       0.167447474523209      -0.330760457586234     
 -0.148453413117966       0.259844077596714       9.677637769448635E-002
 -0.103639422240872      -0.492547987379204      -0.466884494235409     
 -0.778312476737754       0.382362894134031       4.481122580045176E-002
 -0.157612813147388       0.423087540058117       0.211802881389733     
  0.102840969238309       -1.02497054253745      -0.488829284377141     
 -0.379683652085293       -1.23679852802738      -0.379957549724941     
 -0.211975122089535      -0.518370424181334      -0.552444743932256     
 -0.728603564352700       8.238820159011519E-002  0.247644045002741     
  0.857783136820719       0.419332325645323      -4.396034983588895E-002
  0.186802991660162      -0.124340986093991      -0.619223671427323     
   1.02173501250871       0.304480920988580       -1.05199324402510     
  0.120244266437350      -4.319731081343069E-002  0.553822637889729     
  0.143474003362443       0.183322351065468       0.993330121735492     
 -0.146510194878364      -0.158827548996767        1.13607429569140     
  0.229426383446050      -0.210820490457374       0.992478926893654     
 -0.115934245978179       0.115265267070942      -0.233070226744231     
 -9.522754582609567E-002 -0.377157195160845       0.570389983810451     
 -0.202354131450385      -0.321085902628191      -0.430376525346082     
 -1.805805945283638E-002  0.317232923602291       0.169908390103513     
  3.794947917898781E-002 -0.390239964602993      -0.484005122650627     
 -0.458172526413652       6.282492881818141E-002  0.260638078512141     
  6.717399411013789E-002 -0.374663474660963      -5.150246783941021E-002
 -0.406994205546878       0.492398490255125      -0.644619622233717     
  0.240805197967374       0.226495563231901      -5.444632979540764E-002
  0.320039975285640       0.843804789663436       0.575391719715184     
  0.354614793366869      -0.665075497181058      -0.178363956191849     
 -5.963872340836349E-002  0.309832442973729       0.595192667966717     
  0.612021776024282       3.056960048072135E-002  0.721284045086838     
 -0.536766688927056       7.066183254863415E-002  0.188603086196438     
 -0.450125113388734       0.979740802003765      -0.220896891123579     
  0.188924376068198       8.821063485668591E-002  9.092101094596679E-002
  3.236737482597990E-002  0.187206422687486       0.232150771963965     
 -0.432180686384025       0.654781367878285      -0.335282976454110     
 -6.336959066456806E-002 -0.173490076575456       0.457489251880915     
  0.319501387344053       0.444859661513282       0.288729587300378     
 -0.241688676341352      -5.767484896269060E-002 -0.713736667063829     
  0.109383248235866      -0.732078377623940      -0.316464517643667     
  0.559639255163635      -0.173404401399271      -0.579211558695753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.847863079250767        6.39261419430657        3.19888147086396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.73514391193703        1.61239164160378       0.663266118740772     
**************************************************
     Configuration num.    164
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.702860451975279E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01660393812305      -0.270667874059233       5.069613657279911E-002
  5.177251305654823E-002   8.01582627469289       3.144645401089081E-002
 -3.700020552638358E-002 -4.229825914878104E-002   7.87173850382330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26987572711119       0.365753994495171        5.08895835894666     
   3.25058935192205       0.368407675217567        5.11288539597805     
   7.43832769848545        4.28599828874444        5.03725363565313     
   7.12755169453485       9.659979032052081E-002   1.12494380842865     
   3.46715027485335        4.29338129105580        5.02068656869166     
   3.05811426815040       0.249722431405656        1.06105066771931     
   7.17301487161220        4.19128180849877        1.24998604195080     
   3.21546268784269        4.35417919983060        1.17214684568390     
   1.25387303160518        2.45390472813571        7.02774578731259     
   5.29528508565810        2.22122688171076        7.00101150663155     
   1.16919038450125        6.37671532512606        7.04777131619662     
   5.19964075432337        6.21383441766132        7.07464784419455     
   1.14833273849536        2.40205866679885        3.03492766564201     
   5.22019902747314        2.20760568622487        3.00420546118772     
   1.20269049655090        6.40520459168967        3.03851319711432     
   5.22686463567101        6.31606836335394        3.11093463151921     
   1.41041854245823        2.02464228525381        4.92278435478852     
  0.901890999174241       0.544691670512277        7.35056220142598     
   7.19705658868478        2.50349039894524        6.53407399280208     
   4.83564359405756        2.39510632376173        5.06973788790199     
   5.55541729895572       5.677615233111270E-002   6.68549996595848     
   3.32776833104246        2.09365544151857        7.44221303038049     
  0.827366564340217        6.69489632583496        5.02005838315402     
   1.55039704725985        4.34820786588529        6.61925689132707     
   7.37234150886442        5.75017744187605        7.48943146596498     
   5.39630072236954        5.79390377115564        5.10054516148635     
   4.78428486010219        4.30970624831988        7.21727136159608     
   3.04291691869716        6.83412247786763        6.84081236836646     
  0.994821811120560        2.84227910960999        1.03058262036572     
  0.848272810632673       0.525246026047226        2.58316052524771     
   7.10723393622246        2.50463236603604        3.35426176191860     
   5.73251714409894        1.94128858057684        1.07406064605049     
   5.50616599425039       0.134126691111637        3.44052351493241     
   3.35076744108159        2.04474143818336        2.68160585265198     
   1.67479026087107        6.07015530166534        1.14871473058450     
   1.49753472401744        4.31862933458048        3.30467009869968     
   7.33160542998933        5.82606208494021        2.77751515481313     
   5.01339121650967        6.60455006679300        1.19898230844709     
   4.91916177676735        4.42602065018960        2.87917439009009     
   3.05296687560529        6.71904364061680        3.51983066297020     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.947881478933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374271929559108       3.858237106516073E-002 -0.319724712008676     
  2.021353797686799E-002  0.356476064784900      -0.527443020329043     
  2.640971133359129E-002  0.166865033008491       7.869563531693083E-002
  6.526067636568091E-002 -0.249703454024900      -0.225365813784809     
 -0.921107865667047       0.350945952827139       5.587118346802082E-002
 -0.176305511325255       0.474112851028607       0.326754259822586     
  0.149211187897976       -1.33830490407232      -0.519352155950795     
 -0.313008547475338       -1.26376545621084      -0.340797135992353     
 -0.189032999919925      -0.148629601218128      -0.590790595672901     
 -0.734556305434457       0.212520831348241       0.247417810442377     
  0.889622603789985       0.178720778247975      -0.274880406967247     
  0.132941925339673      -0.207092469606900      -0.614628702781291     
  0.794579284701545       0.379013678474269      -0.898823131906854     
  6.715921112059969E-002  0.135656149857677       0.569661957717160     
  0.553983403639418       0.299451338317136        1.06770421825840     
 -0.138079156261258      -0.451726185513678        1.03323936066706     
  0.298149156018311      -0.299769200535112       0.848727606120470     
 -0.175337000301846      -0.254279619101633      -0.232158436832261     
 -0.550207103615633      -0.394561798655910       0.538405705673889     
 -3.320505522837554E-002 -0.260307129398977      -0.214878465749673     
 -0.118041559180491       0.176919825155973       0.389966710063321     
  0.236044421693065      -0.421524809111778      -0.548839248043406     
 -0.613225775561984       0.146533874974471       0.266741402176404     
  9.328561177030863E-002 -0.332999490970350      -7.247638739024748E-002
 -0.557813858286170       0.654362945693261      -0.653155251701852     
  0.297275892925597       0.304199361245860      -1.472071668122121E-002
  0.426248861016288       0.686422508722586       0.598309667845572     
  0.376411872949432      -0.604423566734686       9.824005726854344E-002
 -9.075764727881909E-002  0.457319390069695       0.713006401711297     
  0.289873375349388      -0.202387035722099       0.491148020882928     
 -3.529040824658353E-002  2.431734403338067E-002  0.243881958596980     
 -0.232752470916399       0.662620121550187      -0.245501554681214     
  0.134969399588992       0.132716032448167      -0.171911061922725     
 -0.167153111703235       0.122051241279592       0.133640209608123     
 -0.398612963706983       0.781268745131899      -0.242714718259333     
 -3.106607738415159E-002 -0.421298795049789       0.422126337713036     
  0.119515968106330       0.772203536466756       0.498825770327759     
 -0.224506101963128       0.143480401494766      -0.719391390991408     
 -5.424400661624491E-002 -0.536540939029947      -0.425548943782185     
  0.399231850661987      -0.292321062593582      -0.760453783106398     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.69038279531034        6.03661609412036       0.948112809003567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.00804962850562        1.34258347474635       -1.10371431973994     
**************************************************
     Configuration num.    165
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.702860451975279E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02409894876868      -0.269736139784777       5.576546957378137E-002
  5.177970048178020E-002   8.01453805973850       2.811754200915026E-002
 -3.702603762533042E-002 -4.232779014193184E-002   7.87723424433938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27185765719900       0.372800916629129        5.09735583127963     
   3.25665283477254       0.365729379019458        5.12658806988017     
   7.43819235655904        4.29388301704065        5.04497771647144     
   7.13066828630214       9.475376278406823E-002   1.11767449846578     
   3.46994625044820        4.29949136050199        5.02424674440753     
   3.05911195712866       0.249678122917801        1.06057104125973     
   7.16902131711785        4.19380258622922        1.24661806531294     
   3.22163522432492        4.34755674024203        1.17404489576678     
   1.25747047629265        2.44248199121682        7.03264861445335     
   5.29751104623979        2.22063334921948        7.00414018711509     
   1.18166816083707        6.38553547118049        7.05620345927825     
   5.20848086040831        6.22077149318461        7.07009750358842     
   1.16531063358236        2.40981772113858        3.02670205360593     
   5.22617336363560        2.19364851447329        3.01351765319098     
   1.20163309140365        6.40161214448928        3.03491517506607     
   5.23248040630888        6.31869808197078        3.13218038513304     
   1.40418458198895        2.04165331562281        4.94577562195570     
  0.908766500505417       0.563332017350330        7.36356717449854     
   7.22933412434546        2.50492873486685        6.56309346384436     
   4.81304512383584        2.37092342844554        5.06647458567533     
   5.58055282361048       7.172318721809091E-002   6.69216801521425     
   3.31273658193606        2.09384015263630        7.45487972008302     
  0.830690820702021        6.68421757610366        5.02907319031047     
   1.56387501456510        4.33469476182348        6.63874532190669     
   7.39045730935711        5.74755941155731        7.48160301254667     
   5.41223328775867        5.80021258145039        5.10470301614684     
   4.77668871761511        4.33749122148814        7.21353982520038     
   3.05876102767172        6.82231736224527        6.81769031604218     
  0.991120748935524        2.82273199434067        1.04506079616783     
  0.885980995968133       0.534979926334964        2.59590517171075     
   7.07350419759690        2.51450271317332        3.35696372305837     
   5.70542744569936        1.96970993588968        1.07268025108294     
   5.53769724740248       0.127423153155153        3.47697410065859     
   3.37598859720090        2.04551071950523        2.69085194837709     
   1.68041256178397        6.07617680051349        1.13197442909240     
   1.50074034918674        4.33704236035176        3.30455851393083     
   7.36696133456355        5.81490473865636        2.76043477324519     
   5.02426354388636        6.57685614449640        1.19211726517473     
   4.94735404100737        4.40642598621775        2.89541950258165     
   3.07340340846783        6.73044506293680        3.51774661256621     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.961515049697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.662075374270433       9.580269916394661E-002 -0.310883074656670     
 -0.121483041016446       0.515108455227140      -0.688389765785448     
  0.182435963917985       3.738711112631624E-002  0.114720948248518     
  0.189003867392563      -9.405375472608859E-003 -4.516517748412715E-002
  -1.00287860960198       0.277089746947000       8.534847190219474E-002
 -0.162313563722203       0.498492303963656       0.424690025574773     
  0.148558229349842       -1.50574010682638      -0.576846748754294     
 -0.266858228071999       -1.21448885207744      -0.338702000591026     
 -0.159113166181709       0.214003811890306      -0.528285372545611     
 -0.726386685043298       0.302060538243367       0.247397969652416     
  0.803284427977384      -6.117248381329962E-002 -0.467126385758169     
  0.122839665267347      -0.161175446392794      -0.526171743253729     
  0.605406097638369       0.340744532921269      -0.559023156149797     
 -4.575440839102435E-002  0.303092112622430       0.525307875603771     
  0.929746828932495       0.423947966950726        1.07398074037307     
 -0.134640504241759      -0.708433999819604       0.720584753446452     
  0.326547022957839      -0.339107997396744       0.512681841873364     
 -0.226443950159770      -0.606099176795349      -0.186457872892128     
 -0.858985944306445      -0.317292936518889       0.428348590469823     
  0.104166514657324      -0.128592723944197      -4.096331732794139E-003
 -0.208391919845834       2.721905839570138E-002  0.546297362908072     
  0.358140327968092      -0.393092730143394      -0.577601083710338     
 -0.630889417727268       0.181695440299149       0.240389808270587     
  0.113879244684966      -0.253080034689527      -8.938283235336843E-002
 -0.603837199446557       0.718743414271268      -0.573530361751805     
  0.300115977183388       0.297582663777044      -2.595715478814633E-002
  0.451618702914284       0.384841404434014       0.548735745681469     
  0.332147440525241      -0.534733052943098       0.298197463460752     
 -9.245352099668265E-002  0.561888593392926       0.636547753812129     
 -1.845530103532536E-002 -0.367166994626666       0.275151071553069     
  0.547904064013236      -7.229864744857111E-003  0.326626044496038     
  2.790327317439749E-002  0.322201974477848      -0.184580821576813     
  3.122671568779021E-002  0.136472724646920      -0.439227738013194     
 -0.450320276784660       3.711201071350771E-002  3.513434844220514E-002
 -0.316555880897837       0.791144042698301      -0.160059719520230     
  1.969286452799843E-002 -0.565870817498705       0.394761203671737     
 -0.156173169708170       0.975186649069321       0.629127136107789     
 -0.162699038283895       0.308470032079124      -0.526397667381203     
 -0.163067409853088      -0.203996253912722      -0.431178522671468     
  0.236862388932369      -0.394055259328967      -0.811387037434166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.25671550932155        4.50054428853524       -3.20301923048542     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.77225253582036        1.31150953224757       -2.21586009043289     
**************************************************
     Configuration num.    166
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.706387293734270E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99665834868712      -2.620959761362649E-002  8.993907169296285E-002
  5.148124081177585E-002   7.96996309215473       3.020593956434658E-002
 -3.683825348303944E-002 -4.211311721775672E-002   7.83728344832889     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34613997508824       0.635314037153701        5.02738361836528     
   3.32922766526450       0.601486310258388        4.92351858906694     
   7.42074392369481        4.60608494816082        5.08488638732526     
   7.13956985371442       0.272115087664755        1.19315939589890     
   3.32196098869781        4.71327227569629        5.03793693459581     
   3.14502717489039       0.341988691289779        1.20014443897646     
   7.08401230413233        4.26448420874434        1.08393351469636     
   3.13399396303243        4.18452919969261        1.13347840161497     
   1.26828314165621        2.41466098531110        6.96590005385599     
   5.21480802862769        2.37306793696912        6.98667031462859     
   1.22535305048093        6.47884733904486        7.07069934180998     
   5.24053705109928        6.40440750608626        6.96922066143378     
   1.17205921719746        2.47899970021012        2.97424202604462     
   5.22024589700644        2.50675308142447        3.07082761598239     
   1.22773717287916        6.36251356260329        3.00736181764041     
   5.25602214074216        6.44200492119054        3.09385526890114     
   1.48121193987846        2.05027524036873        5.04885120607941     
   1.14744254435252       0.446795752167638        7.29025605894447     
   7.20589240542399        2.59878939044589        6.57784934326638     
   4.80127750030871        2.65123171476303        5.02893056292678     
   5.46812103019833       0.275346220458382        6.53583602403358     
   3.29432929022053        2.24934471918711        7.49018512082356     
  0.765048410979318        6.56545167614637        4.85682505215740     
   1.53326594278039        4.40674532080419        6.74438944648816     
   7.23664509732791        6.17686330384624        7.30555004515184     
   5.40093322320754        5.94548919419168        4.87470094764091     
   4.99140021811215        4.58501736675718        7.23442623131154     
   3.14404038395294        6.82665873538516        6.66616032097542     
  0.911385844002323        2.87097331307871        1.11369023443697     
  0.974193747278323       0.573361470182237        2.73875664290595     
   7.09155098705693        2.82884138650779        3.39696328042128     
   5.70234311915466        2.27272707342012        1.08907701894389     
   5.55378940848510       0.379199079533266        3.46147060241347     
   3.34657312043443        2.23105041470615        2.75142803078628     
   1.64339549653354        6.20612876768308        1.15823640010926     
   1.53561023683634        4.34369826043546        3.36989171700459     
   7.29956559650797        6.25842618626803        2.60041210503825     
   5.14635017839341        7.01078162459208        1.23900820217870     
   4.92538979491773        4.49073533308641        2.64316788768830     
   3.20723305127363        6.72801765796536        3.37656981514737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.782832279314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.232374063575102      -8.723094136357756E-002  0.117176711847544     
  0.461602471738237      -0.115136395071196       0.666468208303787     
 -0.343425870848195      -0.850766599821960       0.120329964618450     
  0.275851898646085       0.279694643375230      -0.473037021469729     
 -7.292928694822860E-002 -0.738808834694879       8.972215447702646E-002
 -0.450574444151429      -2.948135709186513E-002 -0.737280059392037     
 -0.366858029610092       0.979589149081855       7.361267224003970E-002
  5.970780681370295E-002  0.784976204568646      -0.261619518999891     
 -0.197068993390737       0.133794128952976       0.189208244846001     
  0.257621444929136       0.274702773437531      -0.380567950330942     
  0.350865271598153      -0.554399350017443       -1.06545059961938     
 -0.178600507632120        1.07055884854554       3.862134308261834E-002
  0.379123391734957      -0.177610659113250        1.41447300871157     
  0.370211457680289      -0.189574792583879       0.397507024252146     
  9.705696383230901E-002  0.742407084413054      -0.236389227309319     
  0.231149056126943       2.538223778964930E-002  -1.07900956091670     
 -0.113583103823538       0.142569572900483      -0.753021529914561     
  -1.00218571828786       0.686541266116125       0.260796935668642     
 -0.698759452698539       0.231493051837852       0.471267374366018     
 -0.448874433587952       0.212144917807861       0.437225403851492     
 -2.000538184753001E-002  0.632604447543001       0.237484012880471     
  0.415825020534864      -0.375718382345604      -0.425920192963283     
  0.215319776381994       0.383785324319566       0.557330242295511     
 -0.203263982549286       9.748838052614869E-002 -0.316948119367909     
  0.600510484545498      -9.657174736647327E-002  5.690482513651748E-002
  0.415929991956066      -0.195608852621748        1.03482525711933     
 -0.302663316091245      -0.936302832050723       0.439306772785809     
  0.589346460999573      -0.817792146353947      -9.968720042894862E-002
  0.448054221829761      -0.329775214186996      -0.816312668463033     
 -6.831701619289302E-002 -1.923030651383443E-002 -6.106159945845524E-002
  0.286457162814027      -0.149938331713532       0.158240884233159     
 -9.839134852116881E-002 -0.385373891726059      -0.157068782975488     
 -0.211095875564362       0.262712244649763      -0.217681257511252     
 -0.306795732743566      -0.471769275193258      -0.255541623551176     
  0.478668188581750      -0.135480031300638       0.344778803795066     
 -0.101068116873369       0.119710019686936       9.478858850771493E-003
  0.117051271221865      -0.784475064037927       0.645443536991039     
 -0.604169513499649      -0.407649215649889      -0.513432399762505     
  0.209367831311403       0.776388347792729       5.104035002246958E-002
 -0.259826032617691      -3.140448109930161E-002  6.907340279323142E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.54207993876614        24.9130869453508        26.5679041282940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.58996823210794        1.60353951957305        1.35749753261049     
**************************************************
     Configuration num.    167
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.706387293734270E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99355168092488      -1.449585842419404E-002  9.114592487362841E-002
  5.146150891284978E-002   7.97209424509568       3.739380458272154E-002
 -3.683884672063370E-002 -4.211379540095121E-002   7.83740965874144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34376225270315       0.638911738120664        5.02655407456949     
   3.34002784394778       0.610695792245941        4.92024646126759     
   7.42177846455813        4.61218072438753        5.08854954144444     
   7.14739219576593       0.282218903031297        1.20544285203674     
   3.32029588670185        4.72491262249853        5.04249911283152     
   3.14840672964917       0.354490103941764        1.20170865844926     
   7.08471733864227        4.28070093895369        1.09307737877227     
   3.13151161134941        4.18604694051328        1.13611232764812     
   1.28306592203010        2.42138711530000        6.95303873573125     
   5.19735160392838        2.38745648399872        6.98981534616716     
   1.21498299883898        6.49072268607189        7.06576657785499     
   5.23639995083419        6.42765463286332        6.98663904586504     
   1.17268584148064        2.48609529539107        2.98640291339770     
   5.21504520315937        2.50290709496884        3.07282538745675     
   1.21876568754618        6.38329953899834        3.01635066138450     
   5.24102867433253        6.45049264174873        3.08221168226538     
   1.48684100109165        2.05368906600268        5.03604375001815     
   1.15628906662220       0.445020028741156        7.30430225397335     
   7.20621096654877        2.60165263652986        6.55872788542580     
   4.80467676234130        2.64482159224890        5.03052159295786     
   5.45557278078997       0.293099896476111        6.51257269599077     
   3.27850369199316        2.24329317314550        7.48407414040705     
  0.778104107898286        6.54727807448886        4.87826213245785     
   1.55565768335418        4.40432419858276        6.78195331316808     
   7.23805129404610        6.21078177962401        7.29967620202835     
   5.40395793399769        5.94041082366323        4.91330384270043     
   4.98701102159479        4.57995717748133        7.24070015098616     
   3.13450896001592        6.81862597767620        6.64542245009181     
  0.917366326908924        2.85652103399744        1.11227750292695     
  0.982282057144821       0.570956078862437        2.73471728896297     
   7.09084799891995        2.86058944826955        3.38657309509839     
   5.68849555366552        2.29726316783921        1.07601714562741     
   5.54465623500872       0.403982868097437        3.45672134128520     
   3.32630346613021        2.22295618472309        2.73065447891127     
   1.62774223708884        6.19017903895648        1.16011009934063     
   1.52895202933708        4.30670799872251        3.34654530132552     
   7.27281983145549        6.29208831561298        2.61141650866572     
   5.16197506648290        7.02863920757723        1.27328951666708     
   4.90919086605128        4.52558799735954        2.64841545700045     
   3.20048110561911        6.72002271448323        3.39688732300712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.753662886127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.253355857670237      -4.884288097552086E-002  0.141720972205023     
  0.418438394168049      -0.211412605676724       0.648734596819512     
 -0.470910113241923      -0.845471075240672       0.126298786107336     
  0.372529154224222       0.505279935163920      -0.565110095471099     
 -3.776919910973202E-002 -0.669798379602885       7.741073576838248E-002
 -0.634542737133416      -6.369082559720135E-002 -0.748460277276167     
 -0.242256843360313       0.869799772023151       5.682270467204129E-002
 -9.676843151879040E-002  0.789614450883698      -0.276472395248514     
 -0.396023052438208       2.316767380206165E-002  0.409412374779626     
  0.451046607595856       0.268261909832351      -0.499923376051342     
  0.563770780668338      -0.659406070308336      -0.900708074864425     
 -0.237329496518457       0.643444754404134      -0.154731781238554     
  0.331872090719165      -0.571599201289488        1.07005185060358     
  0.318477847920675       6.751508228969276E-002  0.258180277014487     
  0.186753056937043       0.425540149204661      -0.326708715435179     
  0.382742788121689      -6.560053943961774E-002 -2.876328050018759E-002
 -0.158121266454320       0.132142789167962      -0.700021147688067     
  -1.00716858701819       0.833141833876396       0.161652634677202     
 -0.652020196432375       0.248481272578424       0.543066535607250     
 -0.527630507884435       0.316184315293394       0.375246540326705     
 -7.543736145306412E-002  0.530514077188907       0.403661048274246     
  0.567625591375286      -0.376853907771811      -0.427217554970014     
  0.156011566875741       0.438918778418086       0.552930341513593     
 -0.311731968695022       6.122496875612024E-002 -0.519940189736618     
  0.568341439688919      -0.144117303732522       0.174446962187585     
  0.347839106766606       8.349938896076950E-003  0.335290507894118     
 -0.208635702838250      -0.563265786760057       0.477568821284040     
  0.572428776104567      -0.757372050845210       6.282866207551237E-002
  0.291447607799682      -0.274446267841922      -0.745711122228316     
 -0.147064812879375       0.120634533380298       1.637837349885109E-002
  0.158101601481842      -0.263867805541659       0.122471228544709     
 -5.640828863560753E-002 -0.436209207552263       5.140301489795429E-003
 -0.196566821099610       0.115979453540287      -0.185623129524241     
  1.039249241504034E-002 -0.406105633355372      -9.479799401080742E-002
  0.452027688605508       1.261695581313220E-002  0.224871773202877     
 -2.717314450456918E-002  0.705841453788696       0.228581937801277     
  0.397050307588329      -0.894305468571763       0.724523930534795     
 -0.814326071687843      -0.341313147751240       -1.07871785646300     
  0.274278969091419       0.434741256476122       7.684594380813875E-002
 -0.265823837219266       4.055752961741111E-002 -3.657846867209225E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.65029018476292        25.6479578469365        25.5916218514380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.40021920098243        2.26871943017060       0.569174688564418     
**************************************************
     Configuration num.    168
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.706387293734270E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99157374607351      -3.472264748225342E-003  9.253600206490299E-002
  5.145225964230586E-002   7.97583344223093       4.456727027075628E-002
 -3.684483682204898E-002 -4.212064322404307E-002   7.83868404387710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34183874456582       0.641752781065544        5.02691915967211     
   3.35188520800616       0.619569178432149        4.91944177981849     
   7.42267157787926        4.61737446053957        5.09216383810100     
   7.15704918899994       0.292299565618766        1.21738508237306     
   3.31950788139835        4.73545427740016        5.04872100856407     
   3.15227760405947       0.367651651190319        1.20171269015689     
   7.08584464311512        4.29835779012315        1.10235296092702     
   3.12881344134983        4.18993943431009        1.13856388131167     
   1.29652963711284        2.42831791565358        6.94257384875164     
   5.18344129834337        2.40266040906794        6.99192725255420     
   1.20730205876741        6.50131596001098        7.05802210599422     
   5.23260940785110        6.45331772941329        7.00467691485107     
   1.17392498334530        2.49047188043432        3.00338080324595     
   5.21097123543990        2.50009410606721        3.07530695117945     
   1.21141106724914        6.40732352397042        3.02481237997018     
   5.22870064338956        6.46062051498087        3.07276042393261     
   1.49097608938506        2.05775290467395        5.01529530775858     
   1.14702759106324       0.455341202080422        7.32438552918037     
   7.20135935499421        2.60971484243827        6.54755839793018     
   4.80250406831263        2.64336446345258        5.03822214810817     
   5.44130805000549       0.317890314910225        6.49393364142911     
   3.26706541565624        2.23329231459980        7.47413045884161     
  0.793435746509953        6.53819841760179        4.90822861010568     
   1.57528315854099        4.40461287928294        6.81020543291812     
   7.24823542757713        6.24281153970237        7.29767251363133     
   5.41234348263094        5.93561616985794        4.95819734609097     
   4.98139296878314        4.56705268079945        7.25521291410285     
   3.13726815388185        6.79957251947165        6.62553204875681     
  0.927825641152183        2.83645485583525        1.10323175570971     
  0.987254403063583       0.570946680266117        2.73080964236023     
   7.09479070890413        2.89003159765026        3.37740788915961     
   5.67733568566888        2.31475368558068        1.06361928457494     
   5.53230927119410       0.430209191238662        3.45050628871181     
   3.30675927502771        2.20744099872551        2.71014024884555     
   1.61725410049764        6.17800701256323        1.16589373275488     
   1.52254012836917        4.28017620227558        3.32966625318114     
   7.25005820524767        6.31348417608625        2.63185172387886     
   5.16813473186618        7.04540988514000        1.29213158894368     
   4.89709814571782        4.56366983911888        2.65533679629426     
   3.18949062688671        6.71237085383119        3.41471512044684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.732323686359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.274517508751366      -1.354303692332420E-002  0.211764658779980     
  0.349598701066350      -0.326313831174446       0.639337761923445     
 -0.549856848257982      -0.795911208169618       0.153353360572548     
  0.409069447674191       0.672231780084319      -0.669021337041320     
 -1.523074467280600E-003 -0.588610076132612       9.327520234127787E-002
 -0.804121751658110      -0.100337866197169      -0.789750203002513     
 -0.111496994079512       0.697586007857572       2.131477113606236E-002
 -0.219554846846763       0.738688341038562      -0.308707568038769     
 -0.590738013916303      -4.654527348149966E-002  0.574730634166714     
  0.598012865352066       0.266821890560225      -0.549677492643403     
  0.775213323323966      -0.667286489208812      -0.701387568680093     
 -0.264666497364856       0.181233164174559      -0.294195628252857     
  0.268894598605711      -0.892670295143583       0.592259063624986     
  0.274135308954275       0.297046443172723       0.125849973079055     
  0.248212708427542       0.159334011059491      -0.264079639597111     
  0.453942698392581      -9.834797579703899E-002  0.800969383246853     
 -0.208005703923964       0.108330704093935      -0.527229192465245     
 -0.888360879897374       0.771158474815087      -4.246607072617015E-003
 -0.557071760025316       0.252716456612047       0.537363627863967     
 -0.560205055530795       0.403329252516201       0.242524449992148     
 -9.060363067293523E-002  0.358190605510073       0.523004023793030     
  0.692463984240733      -0.342549294481530      -0.408433368288082     
  9.309871752579719E-002  0.468623458487206       0.396181056660204     
 -0.397341584986267      -4.914931713549060E-002 -0.668555809267680     
  0.422647725065462      -0.176534896024153       0.286943566837368     
  0.267937262717816       0.198826443812361      -0.252784804900625     
 -9.377590675255021E-002 -0.118165711702326       0.495665042405576     
  0.413360510812058      -0.579101826276168       0.217733434720487     
  0.115592867213503      -0.137988247828453      -0.513410488699747     
 -0.237376546745669       0.123015724157740       0.107967847949382     
 -3.912483353735985E-003 -0.382177571787544       8.866635409421100E-002
 -1.685165953757022E-002 -0.450447676841540       0.168469535483717     
 -0.152429644340479      -9.422181920927032E-002 -0.146822052067797     
  0.309356936748875      -0.246581882197527       9.035747502670173E-002
  0.391527358147231       0.149043901901209       6.246219963686443E-002
  5.319689017694749E-002   1.23714621417313       0.395804988449219     
  0.663154192172773      -0.904894419405364       0.743793790238013     
 -0.878552853426758      -0.289430378897209       -1.46242051185886     
  0.307417066795132       7.907083820781644E-002  7.946772599269140E-002
 -0.221928754480378       0.136577011932804      -0.102634920045217     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.25931004788062        24.7118108061521        23.4798125958261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.49859716062330        2.92307419178717      -0.369769647628876     
**************************************************
     Configuration num.    169
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.706387293734270E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99046430366357       5.593807481459315E-003  9.407446885780073E-002
  5.145114057500014E-002   7.98061320278668       5.144272803330835E-002
 -3.685201377871833E-002 -4.212884784801326E-002   7.84021093069674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34010359672423       0.643313905825254        5.02808018962290     
   3.36523967758131       0.627399211251286        4.91984578231918     
   7.42283866014598        4.61995733353667        5.09646089569488     
   7.16860065879346       0.302088497122038        1.22890570051523     
   3.31937184216743        4.74373260761777        5.05584105908836     
   3.15598920672900       0.379529628436104        1.20005448287154     
   7.08702708916319        4.31646734534794        1.11130060790702     
   3.12624495017816        4.19483377223479        1.14034204599364     
   1.30772086641289        2.43409804409316        6.93445366932899     
   5.17324775531790        2.41772014460433        6.99139656160239     
   1.20299080020085        6.50936866052104        7.04631655794708     
   5.22855152460800        6.47959909417483        7.02138703063442     
   1.17690424606457        2.49102589617505        3.02306254334026     
   5.20709863101579        2.49680955969381        3.07867295411365     
   1.20554137741022        6.43320783909918        3.03179565441332     
   5.21869875774007        6.47095042917240        3.06720864844018     
   1.49606885800568        2.06372089413400        4.98887031257335     
   1.12196534904892       0.474961530889685        7.34573977698227     
   7.19453684743767        2.62023111178425        6.54443539914089     
   4.79340244274560        2.64869986420993        5.04971960300052     
   5.42474987619680       0.347929420755281        6.48034908442622     
   3.25995891233774        2.21649473318001        7.45804360019123     
  0.807676374685190        6.54010389522720        4.94107455327106     
   1.59006751009719        4.40728060392835        6.82675125827630     
   7.26498970590382        6.27387722828324        7.30125989226851     
   5.42659097184166        5.93308488717248        4.99763585531884     
   4.97765092767881        4.55245238768013        7.27856478481081     
   3.14916717251577        6.77410181692489        6.60757481792142     
  0.940390862702744        2.81366021525774        1.08706863727817     
  0.988796577941750       0.574620967639901        2.72902883388402     
   7.09999212323924        2.91630812369164        3.36886090399359     
   5.66579560421641        2.32407582213725        1.05285566404414     
   5.52060691645552       0.451863136360028        3.44173269578191     
   3.29361491501206        2.18427787223520        2.69372205538757     
   1.60785643093997        6.17017940950567        1.17675866152956     
   1.51511443944182        4.27015011577626        3.31880188416292     
   7.23526234469563        6.32146604622241        2.66148935019954     
   5.16595979991886        7.05961292201447        1.28876335782487     
   4.88769737878492        4.60210693261853        2.66362733645881     
   3.17695729629206        6.70579616956982        3.43040743939929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.741602335358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.295550788582238       3.382464560345073E-003  0.305915655251949     
  0.258346694981698      -0.461448139237201       0.622812360753609     
 -0.563729987955854      -0.683720784418354       0.149507644666173     
  0.357314819955794       0.748701244851364      -0.764806311598871     
  2.641223836283288E-002 -0.489855634874831       7.345591042773150E-002
 -0.921711821740470      -0.169252512652337      -0.849508765057093     
 -2.939292335486509E-003  0.520670959378784       6.077684787274937E-003
 -0.311145338768502       0.672036764234172      -0.322523487059191     
 -0.762747835363900      -8.172356808879250E-002  0.662882994767571     
  0.700949980461556       0.249500026876131      -0.512217307724193     
  0.951543030727473      -0.582797974275484      -0.454265803771951     
 -0.234714662159515      -0.181973248322721      -0.368704969842466     
  0.212703681381309      -0.953637172300955       6.130672432307880E-002
  0.278429396076536       0.500589400083486      -8.196621019464863E-003
  0.294975876990888      -8.471622076833797E-002 -8.071742549975615E-002
  0.473671840342356      -4.293699835572507E-002   1.19739384179856     
 -0.262840013548180       7.863987246028328E-002 -0.218063306001751     
 -0.678580772148891       0.565436807009802      -0.210543823230980     
 -0.461258712035053       0.254103073052488       0.463014210660495     
 -0.528127819354413       0.466822762369978       9.460397734928389E-002
 -5.639028672377244E-002  0.154044888885364       0.567010114704684     
  0.773502990191879      -0.248469550908075      -0.364540233593971     
  2.462907485729985E-002  0.471423797346750       0.190324306465088     
 -0.445304962058059      -0.215780121158439      -0.742111441741958     
  0.231081517005901      -0.210039202814243       0.364174060076058     
  0.176552197754423       0.335659946059913      -0.545848128092934     
  4.022322385318381E-003  0.239307923976073       0.466009561557011     
  0.145624376054881      -0.341543475437747       0.351993560085135     
 -2.988639632800673E-002  4.681872275752225E-002 -0.184970131097518     
 -0.317483238210887       3.329159917831641E-002  0.193380575889648     
 -0.154264506653684      -0.500292041406717       6.875013288896084E-002
  2.766871468525177E-002 -0.424444984822502       0.282961593608612     
 -8.938254980174268E-002 -0.305024859336843      -9.537183182764911E-002
  0.497429678029761       2.853239726181117E-004  0.267384093654328     
  0.346311436777130       0.260810040250780      -0.204268132506743     
  0.128783625082634        1.47448748108637       0.483789392685729     
  0.886348206559676      -0.807244737647680       0.666426330138070     
 -0.798212701988238      -0.279470600256375       -1.53487317789478     
  0.300275503187075      -0.275837038313912       5.040798746384197E-002
 -0.205093741633415       0.257992692460527      -0.131483824471752     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.33499670533347        21.9122888294358        20.3293036453618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.85922163909062        3.24318256954130       -1.51619808416292     
**************************************************
     Configuration num.    170
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.706387293734270E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98939137207465       1.343214808422090E-002  9.542945939373459E-002
  5.145318600878768E-002   7.98623733296998       5.881213433481595E-002
 -3.686239623138408E-002 -4.214071696245125E-002   7.84241978200559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33752102739677       0.644143765787181        5.03068727243144     
   3.37885429335750       0.634282941894852        4.92249058545645     
   7.42248675496974        4.62099624148648        5.10181309027626     
   7.18092307258313       0.312261037077338        1.23898661623261     
   3.31872873197302        4.74993486217422        5.06459659978159     
   3.15868274958556       0.390418560994952        1.19712942530239     
   7.08700717900418        4.33467057757766        1.12005635276879     
   3.12312924833053        4.20037982872644        1.14187759435535     
   1.31529952969188        2.43889930231796        6.93134380648747     
   5.16735822159540        2.43277644677165        6.98852165963126     
   1.20178165285906        6.51420869403353        7.03320157772435     
   5.22310547365765        6.50579842816046        7.03848714694873     
   1.18095864626838        2.48903257681637        3.04292487467952     
   5.20424621060873        2.49374143803310        3.08165015605886     
   1.20038259393244        6.45820242600805        3.03861830334905     
   5.21216780386266        6.48289090137627        3.06816671432294     
   1.49904693953815        2.07183060391024        4.96321114507607     
   1.08533410334985       0.500599465618675        7.36419125684522     
   7.18422147338427        2.63553166801937        6.54938416360305     
   4.77797147490427        2.66053480024713        5.06403497954830     
   5.41026541682959       0.380829424896378        6.47420072347044     
   3.25741533892645        2.19362231439601        7.43702615067725     
  0.821036068464510        6.55187321736396        4.97597424841632     
   1.59983509618705        4.40873000539978        6.83083124690334     
   7.28334071153694        6.30372134901504        7.30879858208210     
   5.44368854104915        5.93713261622363        5.02736793505487     
   4.97573254642585        4.54338487001075        7.30707394085585     
   3.16352231556606        6.74639623798797        6.59577390795277     
  0.953764869461025        2.79081529293689        1.07051484095294     
  0.986366394166248       0.579464914170734        2.73062605458553     
   7.10291757566319        2.93548211658750        3.36217478606933     
   5.65426686823723        2.32566244180116        1.04606461965103     
   5.50977076182982       0.467417254921784        3.42879098828021     
   3.28590444304927        2.15743021235333        2.68160022709373     
   1.60122533774299        6.16415340827070        1.18756811200913     
   1.50968969420648        4.28228187561040        3.31317407282905     
   7.22998580513282        6.32069758909324        2.69784141819984     
   5.15279131921895        7.07056612522862        1.26654546996203     
   4.88039460421070        4.63712228431448        2.67249407767239     
   3.16587840436566        6.70386498736475        3.44548430774154     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.795263462671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.306369115515849      -1.341279077607701E-003  0.406256642880235     
  0.140766201091661      -0.603820470627411       0.594870900861046     
 -0.535960647935809      -0.523717078426590       0.119909656443383     
  0.199182699385314       0.734904875662358      -0.853076406344909     
  5.976225928436453E-002 -0.367144299304245      -4.440800329303619E-003
 -0.976715142154750      -0.292944909822802      -0.922221507042545     
  6.641201434562216E-002  0.381859786564921       7.440876018046548E-003
 -0.353694427937725       0.619919338251985      -0.314764800193283     
 -0.898432931879087      -0.104722563824545       0.684204070489512     
  0.753100771332392       0.218912237819174      -0.371521367224599     
   1.05786452825962      -0.452995894241686      -0.181594329828080     
 -0.142730960656404      -0.432884861400973      -0.428175440568318     
  0.188997685223059      -0.670064886994992      -0.424910533279589     
  0.275884907847031       0.671000155968645      -0.117306619680020     
  0.381194214020777      -0.310430079579453       0.132659708741674     
  0.421209681202600       4.271713611462647E-002   1.20701500065921     
 -0.300862759387001       4.032949831214966E-002  0.163110330411589     
 -0.431214884529728       0.311382525151479      -0.419482178323737     
 -0.372426099617263       0.254080557811909       0.352334177724717     
 -0.436983741116379       0.495909318562972      -7.577871875249861E-002
 -4.262356671382952E-003 -5.130704986056586E-002  0.534170333795196     
  0.800596846872124      -0.112359543608615      -0.308638611521470     
 -5.342985493974068E-002  0.456834318513016       3.415286151139515E-002
 -0.468853966581810      -0.400418479996183      -0.731103315007773     
  6.991009256140451E-002 -0.254515217311048       0.416847037811232     
  9.734646848446062E-002  0.408945710218534      -0.506801497585667     
  7.025966893415944E-002  0.437411310043712       0.407045128842122     
 -0.154034206565844      -8.430511247331646E-002  0.440460688679762     
 -0.137460248381120       0.254657829026874       0.127921304376721     
 -0.374424734400454      -6.535428300654611E-002  0.264060241701157     
 -0.250502011531886      -0.586321221944831       6.619512291164811E-002
  6.815974347106982E-002 -0.356290740959459       0.317780936517590     
 -1.447495037126074E-002 -0.475329452620537      -1.815113360688930E-002
  0.603137256003487       0.298032357365347       0.444568085965708     
  0.299779000185782       0.363978919112516      -0.535930282746769     
  0.140633208771692        1.25063725308834       0.494847019915789     
   1.06373655690082      -0.650199933757750       0.506573968718477     
 -0.575815475743244      -0.285192512542913       -1.38997776190881     
  0.280383827144261      -0.572442434723103       8.903090433255861E-003
 -0.274916867339628       0.385399555532445      -0.128662187359651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.25509309132859        17.2869878383038        15.9069042391552     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.90911969951231        2.78804126881227       -2.96021692020776     
**************************************************
     Configuration num.    171
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732190948944058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01058035457839      -0.231294811601154      -3.433007301562483E-002
  5.161002109220462E-002   7.94116713698907      -3.737283723271857E-002
 -3.688663416500963E-002 -4.216842552199408E-002   7.84757636626090     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45847139045263       0.485242756039728        4.90085936846099     
   3.35437809678012       0.428002097441304        4.89271120658136     
   7.53928299464049        4.38891497007973        4.91922936304883     
   7.18325007362825       0.121167161242142       0.941445256959892     
   3.36634963576006        4.48648380610902        4.88477088792530     
   3.14741861621250       0.378358997508124        1.05574745213655     
   7.24872513642729        4.20159968432775       0.965513449158573     
   3.32072765581086        4.30191349921589        1.02791492642842     
   1.30387072128127        2.56733003493633        6.89052771871509     
   5.30120317280111        2.34695414487995        6.86180198442367     
   1.37805083072980        6.43147015911609        6.81845328722136     
   5.37308453869663        6.25329310888072        6.85573077018536     
   1.21097690919003        2.44960817615346        2.82352247474690     
   5.32873923786089        2.32409832176491        2.89422014557847     
   1.25415880423208        6.42730676484157        2.89596031630238     
   5.33452381221861        6.31941978416954        2.94925471348010     
   1.53404961013619        2.12228459584826        4.80632658596614     
   1.05280983015736       0.599648852515301        7.16599853385926     
   7.34507764463707        2.55283971475717        6.51946756861128     
   4.93405295767420        2.63443300217490        4.93428731148111     
   5.64943236001719       0.241566396463861        6.61334127179327     
   3.22131684948577        2.08781432678639        7.04726038038915     
  0.913459051085052        6.65041514933609        4.80302808795101     
   1.59679481966341        4.34713590276831        6.41557440839422     
   7.45504850833845        5.94638536267148        7.24732347803532     
   5.40503503380460        5.88702512333650        4.90068394699373     
   5.03391664708896        4.40317125432290        7.14900877629781     
   3.16696583332878        6.59089578398539        6.50349541954038     
  0.986363202998310        3.01347976360428        1.09076662257659     
  0.974300807299376       0.546379524842068        2.56607336427764     
   7.15463813821553        2.53548968768485        3.34793712984437     
   5.77601689429939        2.19815053053381        1.00007368675019     
   5.64728954959705       0.203166415317074        3.20250529363185     
   3.46659010669188        2.22535651918288        2.44277547874747     
   1.71605956893221        6.20774226597029       0.988539791222473     
   1.52931304252415        4.35842786146168        3.31201759058420     
   7.38034727917763        5.89633451218947        2.65408762742692     
   5.13763443932405        6.74719071626055       0.885846561084443     
   4.96076796482410        4.53829152660983        2.63821954884448     
   3.22317900082554        6.83543520672166        3.10920154114065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.563539048329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.389733007886431       0.273264287487731       7.383132622114608E-002
  0.187131229073333       0.892150560037610       0.568647401767988     
 -0.804775785847172      -0.456556620077130      -0.518224206358208     
  1.160553023510244E-002  0.282775056920013      -0.252748650232521     
  0.581186943430615      -0.491727086491460      -0.249890909382410     
 -2.295788806136759E-002 -0.642826821747111      -0.901689282074125     
 -0.676321354755279       0.467059424242451       0.145673187812352     
 -0.377195371332639       0.348162086030969      -0.370986754433487     
 -0.148674904424963       -2.07974262613983      -0.404823528971763     
 -0.122054655865556      -0.248777681241056      -0.381045285176341     
  -1.58569028023679       6.663252744551650E-002  0.851922636390089     
 -0.431273975689603       0.764563402007222      -0.566163502470510     
  0.669865019894980       0.564940935670990        2.68603429000591     
 -5.459876266672530E-003  0.332460249709703        1.05387119572780     
  0.933871870329287      -7.575804212474862E-003 -0.234916001029155     
 -7.637262050677426E-003  0.465318487788642      -0.279223891166056     
  9.475359037337761E-002 -0.780365808800564      -0.553370766926974     
 -0.403781242949452      -7.669640793950176E-002  0.194148733489291     
 -0.537728922340748       0.135891559819991       0.123465588081931     
 -0.259358880677120      -0.633688338440070      -0.327248937203893     
 -7.296456835925547E-002 -3.268071250716061E-002 -0.399093929522446     
   1.19039583282868       0.331385592347518       0.835764699349414     
  0.192074014368810       0.488091563404228       0.827360302250827     
 -0.261945484886831       0.916083058947166       0.655543797802048     
  0.293820357629907       6.636813117541743E-002 -0.754056523303094     
  0.555128614746482       0.152437411905851       0.245418687365731     
 -0.140017737239997      -0.262040044539862       0.492112557269284     
   1.16495803475728       0.352293063132102      -0.274739797123746     
  0.755731838459215      -0.376977998943223       -1.62754889778117     
 -1.027208712962789E-002  0.434779634413829      -0.156846099557450     
  0.429367478537176       0.151038384907827      -0.200110338812000     
 -8.463035486757638E-002 -0.226180442309053      -0.932149210173877     
  8.071275521573228E-003  0.820053196081289       0.376626474597198     
 -0.529368752286856      -0.148366083100337       0.421879949042299     
  0.154053495870979      -0.245960081571197      -0.290387681108921     
  0.192076752832297      -5.404487881213796E-003 -0.276705967411625     
 -1.118171972740942E-002  0.165523981802233      -0.270102091726302     
 -0.217114866578381      -0.155334944748165       0.596129030046610     
 -6.665306591768370E-002  -1.18367365288426      -0.206682010066269     
 -0.285653900639695      -0.464006533189843       0.297354387415630     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.9612654002453        33.5931976432275        16.6367136369009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.0650546898596        9.25118661310565        7.71126361302037     
**************************************************
     Configuration num.    172
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732190948944058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07531895552047      -0.108929676985511       7.941955754126181E-002
  5.164969633651204E-002   7.98145199847703       1.004964234817748E-002
 -3.714354510102400E-002 -4.246212349452613E-002   7.90223378449733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43793164415348       0.716187325318355        4.97886258002954     
   3.44054823258452       0.553378230724199        5.00408693563118     
   7.48046787796664        4.59253397282335        5.05245625481853     
   7.34041013489197       0.193288010758602        1.06315523940176     
   3.47808963939954        4.57151384317102        5.03948591227849     
   3.21474102565200       0.416322077685977        1.06853068392335     
   7.38014732948693        4.27623743557796        1.00945290444890     
   3.33843522316221        4.33668403482848       0.992694255245987     
   1.37781100982656        2.42310006812146        6.97793760500697     
   5.38009170577087        2.37958873669206        7.02350665098426     
   1.36736296026676        6.48917143912021        6.92199767000586     
   5.37126158241374        6.45346086501375        6.93745747741333     
   1.47540674229237        2.55765801869501        3.07123516216914     
   5.43245336750139        2.48884098101612        3.04256397914208     
   1.46553102743776        6.55145258800537        3.01864659110459     
   5.46204256287975        6.44233087387590        2.99116092804629     
   1.62251982473753        2.05986403802668        5.01204910180573     
   1.04759561066336       0.507678970721415        7.27191642098488     
   7.32431488670522        2.63392383835094        6.62238172837354     
   4.95077432335390        2.68011000919906        5.10142099873779     
   5.63634812500789       0.364454467761586        6.59484571561247     
   3.47329776798905        2.20268835019866        7.34285741857816     
  0.953904172763237        6.80762206499866        4.97788667781778     
   1.61179486656402        4.35937555273342        6.53317539035683     
   7.43495310496959        6.06717225204665        7.42939108646385     
   5.72496859637059        6.03589035239639        4.95141781861985     
   4.97233031647973        4.53133511372244        7.19239436164577     
   3.31639589557322        6.75394746789292        6.66165536162926     
   1.22388286183186        2.87443842829055       0.960485300582687     
   1.14609874094428       0.656856082981466        2.91923028848645     
   7.39679281976598        2.81283570038906        3.47731358263681     
   6.00483836234995        2.26000924590158        1.00071124957467     
   5.59230500162799       0.390562894868321        3.36833096453237     
   3.52865504883989        2.19996098512655        2.83304480372662     
   1.83026959113684        6.25636894721760        1.04621802200127     
   1.79420206679374        4.42077936271275        3.45832761969074     
   7.68578522622911        6.25794257546727        2.58710962057274     
   5.18659921131703        6.87823876590946        1.04067571953358     
   5.22392371659363        4.48958790522349        2.63357211164449     
   3.39635129538581        6.71487810940199        3.33386259085638     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.922800662491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.466210335912476      -0.432983468954700       0.101969801270929     
  0.376631283772533       9.697826309624878E-002 -0.399674597816898     
   1.07967063240795      -0.530551143158735       0.150639423143369     
  0.144868274829260       0.207288049881065      -1.656326590652684E-002
  0.254702478772253       2.958202546559681E-002  3.373007450103904E-003
  0.120032816610564      -0.343707176487297       9.308870958999527E-002
 -2.582491828219682E-003  0.133663871056422       0.421728629592656     
  4.087820818502474E-002  0.402478171245318       0.242962084569753     
 -0.297639697835266       0.565539066647541       -1.06381141900090     
  0.540156818363511       0.515911137738003      -0.682079886950084     
 -0.105548136157022      -0.428591011515468       0.165192104156253     
  6.960277404998608E-002 -0.260712402347004       0.187685329720173     
 -0.591232733015186      -0.178566197158575       0.155440879819283     
  0.284362924392124      -0.153385014308830       0.345359707167413     
 -0.112732026795306      -0.477656576810016       0.130835903507334     
 -0.222063245829198      -4.437781220121359E-002  0.152791056576421     
  1.073083658218469E-002  0.159576923880047       0.598605300674442     
  0.103161989057772       0.587120695785495       0.476326803873123     
 -0.335367226086048       0.389148654768217       3.588325450665218E-002
  0.230727433227676      -0.247528957177377      -0.354015817892550     
 -4.013000483172072E-002 -0.468176797028559       0.281442838655821     
  2.380060441386205E-002 -0.445968714270922       0.550591590970380     
 -0.102407011540511      -0.309212262610741       6.314157042239162E-002
 -7.297489939109379E-002  0.137068432724846       0.694421526881733     
  0.648274031588477       0.209497077570752      -0.564344219979669     
 -0.529180158832297       0.263674886946230      -1.788454860719475E-002
  0.487623477642702       0.223369932495460       0.431609289391590     
 -0.363545881786935      -3.033967009782263E-002 -0.112420226433317     
  7.525151572290063E-002  0.227820161689267        1.07127496239994     
 -2.042199207936394E-002  3.259577761233586E-002  -1.44105413699052     
 -0.473318201292335      -0.458552827016027      -0.488622355765550     
 -0.544809301168206      -0.261830456173580       0.432251242101756     
  0.513327171080447       0.100887294551769      -0.199761498124282     
 -3.297246706706461E-002  4.630923892261440E-002 -0.937045009357815     
  0.399710204792937       0.169006694621962      -0.199800148121635     
 -0.626439705599345      -7.547930591330155E-003 -0.902998669617827     
 -0.858885442503013      -0.423358905954358       0.387661122214936     
 -1.374689945607762E-002  0.248085197843406       0.176414248770978     
  3.373704731418663E-002  0.522472388928675      -0.141042968435414     
 -0.608625760132270       0.223595817497735       0.168286119344930     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2443151804725       -10.7030231316137       -19.6886316034463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.76769341852893        3.29693985901782       -5.01550543958364     
**************************************************
     Configuration num.    173
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732190948944058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07611849424517      -9.930652239711424E-002  8.108097488131352E-002
  5.164390385246170E-002   7.98490192917579       1.608061561585998E-002
 -3.716738573844226E-002 -4.248937786907321E-002   7.90730584452629     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43647837719494       0.724219170404994        4.97601353719512     
   3.44504790089715       0.563111937761092        5.00410700381932     
   7.48116361629311        4.60817416227155        5.05304858969961     
   7.34552256051926       0.205074754203628        1.06887037497594     
   3.48543375014400        4.57977505842380        5.04815286619867     
   3.22164447663978       0.416509570726016        1.06911040564170     
   7.38001359266302        4.27937089149056        1.01429669439747     
   3.33526014779528        4.34257795783339       0.992096085208238     
   1.38640785445592        2.43663418909538        6.98896571337176     
   5.39086225944226        2.39317710534008        7.03676282181070     
   1.36759374508356        6.48913556843361        6.91443681246414     
   5.37245005339892        6.46142426640907        6.95747889890970     
   1.48585362665857        2.55048865463873        3.08912519857724     
   5.44694349881254        2.49126549817512        3.05025796381171     
   1.47709943237701        6.55858164976195        3.04047613304071     
   5.46277084604283        6.44732975017456        2.98792554734957     
   1.63150082527389        2.04336534568785        4.98988930827109     
   1.04826922032998       0.517425014094203        7.27710031263235     
   7.34467344143084        2.62237814926315        6.63960156765380     
   4.99725312960064        2.72729829383381        5.09454873896938     
   5.61005705546593       0.383829032634923        6.58734005439626     
   3.47238301120082        2.20458702915551        7.33483781695900     
  0.954763532792113        6.79021790050283        4.96549134449344     
   1.61560631213705        4.40520671132695        6.54314620284100     
   7.47139988542610        6.09087024951207        7.45602405712497     
   5.71638503307712        6.05936564833762        4.98507818566612     
   4.97182708846242        4.51970763050641        7.20937514919791     
   3.31433922593006        6.75366270636534        6.66169938251575     
   1.21040261482457        2.91253126118336       0.950093846821066     
   1.13586590825746       0.663983252183845        2.93180794562926     
   7.37811752238517        2.78858621914034        3.50166131592424     
   6.00287362047202        2.28997016195318       0.955163338472013     
   5.60354334607982       0.403962988358957        3.39755131638551     
   3.52951949212076        2.22383865298739        2.81169853327773     
   1.82832198872426        6.25237004632100        1.06456639867849     
   1.78990577237034        4.41611553096076        3.49095474827317     
   7.67595765202217        6.26764571320954        2.59384125488176     
   5.18576625626048        6.88287693338490        1.04638659818801     
   5.22866688329078        4.48717490143489        2.61701284464200     
   3.37466550600790        6.72741595230095        3.34837606935102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.804228822715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.482526800615721      -0.444248802538556       0.271769291520233     
  0.520283517118256       1.157512610734681E-002 -0.273333170645723     
   1.00105205787689      -0.600542719839679       0.156739268819307     
  0.270229530281028       0.117006030511073      -6.158565320032763E-002
  0.293211536668355       7.795951928545750E-002  1.698930795368888E-002
  2.994707236299072E-003 -0.338171570652111       1.066551246595235E-002
  4.041135394205636E-002  0.372803913058702       0.378185945595339     
  2.505193462358300E-002  0.377103988017521       0.306775888241533     
 -0.380119096688896       0.520431071700084       -1.28532613799094     
  0.437011901171150       0.513038113520841       -1.23850264169034     
 -9.920744431848087E-003 -0.273946354428574       0.413936644728546     
  6.090773247675146E-002 -0.223186421294675       5.415310956929643E-002
 -0.645210726027124       6.309423607374315E-002 -3.074152704994593E-002
  3.029655707848799E-002 -6.016263393803432E-002  0.249315128923662     
 -0.557394740005613      -0.593276298505610      -0.181771012858351     
 -0.162513518402352      -5.755568388436742E-002  0.386484987056360     
  4.373845085054157E-003  0.348703865920012        1.04962508520933     
  0.186502591426723       0.415386380645256       0.483659354475131     
 -0.315813901490702       0.533261640844169      -7.841079941928530E-002
  6.679226111170451E-002 -0.369204513693263      -0.127010301614900     
  4.302453959224782E-003 -0.467449151815091       0.381477433189959     
 -1.946514522498574E-002 -0.417702112786389       0.548731164556145     
 -0.179918247870508      -0.173654449116432       0.153714146474732     
 -9.793409624408997E-002 -0.245311039174324       0.638313080124801     
  0.379907871765407       0.212286223382647      -0.674646890908844     
 -0.430686684591295       0.123528380752680      -0.235674233010037     
  0.586245609191935       0.357196885009320       0.414048272271019     
 -0.442070931368634       1.449803628660810E-002 -7.858885541511157E-002
  0.181057166398936       4.065630925907494E-002   1.24906913095836     
  5.945299006725843E-003 -6.175489054601148E-002  -1.61205050964292     
 -0.224148946146878      -0.270976417665186      -0.617349102271469     
 -0.473360042855523      -0.525272856625784        1.01633844981334     
  0.313217334966156       5.468608934133320E-002 -0.474576099439724     
  6.438761761223999E-002 -0.103893092279522      -0.857151317774706     
  0.493498264940622       0.294662974561673      -0.123476187576864     
 -0.685705163747267      -6.085743724939231E-002 -0.960461531736152     
 -0.723090419256181      -0.379052079666893       0.459307273116152     
 -1.620297931306739E-002  0.332273603655932       0.153162433684383     
  8.535072710592077E-002  0.618796486158411       9.094515790869981E-005
 -0.168682892263829       0.245026453370498       0.161578263843798     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0018768693758       -15.1119195468731       -17.4201435283747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.15535325698899        2.41549232113123       -4.64378118405918     
**************************************************
     Configuration num.    174
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732190948944058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07659454203065      -8.997068453960108E-002  8.206912943747760E-002
  5.163396927468261E-002   7.98752584250399       2.185265111539939E-002
 -3.718744546084191E-002 -4.251230993997274E-002   7.91157352052786     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43515565171908       0.730965828310538        4.97260822667362     
   3.45010249412588       0.572534816135990        5.00279729640944     
   7.48289976008641        4.62202385772321        5.05292333932782     
   7.35096078679402       0.217666005940463        1.07330745723918     
   3.49302198889987        4.58747602445427        5.05664981561109     
   3.22855901247193       0.416556352296237        1.06992345165646     
   7.37854575218694        4.28218232736213        1.01856733230478     
   3.33168049849103        4.34857209252951       0.991509804052193     
   1.39187368739044        2.45118343929134        6.99323426872558     
   5.40297040078527        2.40845762765482        7.04409872609487     
   1.36758977467717        6.48723767433442        6.90775545557883     
   5.37465096322845        6.46778837004878        6.97777497538968     
   1.49382556599220        2.54386822676997        3.10660271303578     
   5.45949898426805        2.49392080612924        3.05717771136853     
   1.48479436008242        6.56293830952552        3.06176311840043     
   5.46285058866219        6.45105721472342        2.98474000322329     
   1.63927405891656        2.03392003187265        4.98770158406445     
   1.04986275561629       0.529265819001103        7.29001952543361     
   7.36145661330913        2.61911005121099        6.65190390199422     
   5.04370446515333        2.76823434845709        5.08530617034523     
   5.58374291088341       0.396557621741078        6.58550958786404     
   3.46995050095210        2.19971827149554        7.33372216352051     
  0.954733030669995        6.76866670688903        4.95465656782221     
   1.61947867883129        4.45107057554288        6.55915012340901     
   7.51245723112631        6.11691935738879        7.47127713067945     
   5.70228750765857        6.08346722686747        5.01567636317513     
   4.98186166040019        4.50955002977002        7.23076861696422     
   3.30994087548917        6.75439500908144        6.65807218851176     
   1.19833380685888        2.95051507112020       0.957732428993917     
   1.12788435135463       0.668351960031518        2.91935548437976     
   7.36024030868587        2.76090225306743        3.51616596938957     
   5.99512751548799        2.30964217130978       0.925068767667974     
   5.62350924479471       0.418955974930460        3.41874327897251     
   3.52936876940688        2.24513694854824        2.77729910084470     
   1.83369194723358        6.25119518012225        1.07994369102528     
   1.77634749930876        4.40757513210679        3.51015316013231     
   7.65309359559713        6.27208680077797        2.60712996977200     
   5.18335795409216        6.88941635166222        1.05180120581778     
   5.23264102353977        4.48882768742662        2.60227120452089     
   3.34811241978800        6.74238677643591        3.36158042112473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.750234299740     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.493016075009748      -0.500365025882039       0.401499843132747     
  0.653412728151360      -0.112482818985840      -0.146046732518400     
  0.865519799078863      -0.609383210350226       0.103199658752580     
  0.369779530230247       3.433279741969329E-002 -3.946213800616084E-002
  0.269773649646275       0.151680753447035      -2.632804606946729E-002
 -0.123869754672232      -0.309420150195398      -6.519773022483316E-002
  6.540879931013481E-002  0.608960192629277       0.367958044856381     
 -2.198373780259288E-002  0.324051913584938       0.406095467818980     
 -0.428774874611840       0.463357505533623       -1.12941911436248     
  0.246481334563083       0.438638445875041       -1.61696104299691     
  0.120442724318343      -2.198220977343560E-002  0.648274436980141     
  4.138864261735104E-002 -0.176620176503943      -4.251878718873438E-002
 -0.709627738958555       0.222012240095633      -0.307204486108150     
 -0.246024870007295       1.038613104321648E-003  9.256522431273595E-002
  -1.03880563656329      -0.687941640538221      -0.570150557739543     
 -8.905926098931620E-002 -3.746060995846908E-002  0.565184740519903     
 -2.008701869731305E-003  0.428444031712278        1.19815604020824     
  0.245673312985627       0.248213370734737       0.423193665765409     
 -0.282975800944184       0.616247480347213      -0.142961033189268     
 -0.135039239188452      -0.422758861531129       0.178428151743533     
  9.013207714506488E-002 -0.287174891105647       0.427013764574079     
 -5.055682420872815E-003 -0.293144109526098       0.445184087522294     
 -0.262635901047447      -4.751617652158566E-003  0.287771767128260     
 -8.649136856470920E-002 -0.627033324235643       0.531018991411324     
  6.174013701884030E-002  0.155169328759748      -0.699444590065531     
 -0.311105717396716      -5.402243610093226E-002 -0.340802935056857     
  0.643857091506484       0.382538569697451       0.329799847726287     
 -0.473776592711772       2.357936227518143E-002 -7.769301298059531E-002
  0.275259649906758      -0.141677899764502        1.09604501989729     
  1.441451877176480E-002 -0.105879880509793       -1.55061087149363     
  7.127171165836431E-002 -3.849111443959646E-002 -0.653514701463277     
 -0.372041012775597      -0.696618945332326        1.32360633830958     
  7.355335863053081E-002  2.758137687144161E-002 -0.669853902896018     
  0.148508562393912      -0.217648267769132      -0.668636003896030     
  0.500712151505069       0.377041958925704      -4.965848007635028E-002
 -0.618249744659454      -3.580020938422022E-002 -0.854625679379202     
 -0.490024494890406      -0.342778284404959       0.471656938263200     
 -3.850478122297784E-004  0.366901002872204       5.474460735641489E-002
  0.106031160152893       0.602897212212817       0.135705632767013     
  0.347809238292251       0.241377755244994       0.204006807191848     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4929539853367       -19.1119597712542       -15.4212389470999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.11333606174041        1.14862322433683       -4.49576341165777     
**************************************************
     Configuration num.    175
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732190948944058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03855829252042      -3.316392911824986E-002  9.718185470004570E-002
  5.113798765322625E-002   7.96445571963209       9.613157485165580E-002
 -3.720511632977765E-002 -4.253251109783498E-002   7.91533297152171     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41599227578041       0.695941860533056        4.97347382140741     
   3.56699021208999       0.608058375248486        4.98134891359292     
   7.49985684776351        4.63495645333853        5.02609082684703     
   7.38479105965067       0.323518839561212        1.12128329756654     
   3.55770294689450        4.64911506606670        5.11448658813003     
   3.25946617799598       0.396485848882860        1.05710881738526     
   7.29869298945750        4.33279802252259        1.09908760453873     
   3.28881281944662        4.37069489572490        1.05819327145335     
   1.38578057956827        2.55639296207586        7.03319811084998     
   5.45704624914478        2.50668160862025        6.99937664729661     
   1.36258041581624        6.52832703923599        7.02301779099195     
   5.40015094621629        6.48666505779192        7.10515504449489     
   1.39417699592331        2.53600826653133        3.02775633467062     
   5.44328369845849        2.50693269402014        2.98657053763115     
   1.33100160057850        6.44597935459784        3.06913258779059     
   5.40921025748578        6.48506806315064        3.11474532614329     
   1.70100587495099        2.13014025779581        4.89357021017780     
   1.16812586210332       0.618975814086071        7.37082944520384     
   7.42281182326388        2.85554177409818        6.75646992907292     
   5.08166542561363        2.75428329548990        4.97838710206937     
   5.63632868662770       0.446983698404486        6.57584139405526     
   3.51502581892149        2.38943697343812        7.31906679458032     
  0.782104914484260        6.85622643843825        4.95677325453835     
   1.76653950695415        4.42692439927476        6.81097169198724     
   7.50069877306091        6.16662549439308        7.38679054079232     
   5.52196020063227        5.99240757409546        5.16225562350096     
   5.26980636036492        4.57618167838136        7.51603729775555     
   3.25745906709564        6.69262393998026        6.55725957659223     
   1.26978765696510        3.04809096964827        1.12462086918905     
   1.20960460975474       0.613530448809162        2.51827652019706     
   7.38369066875573        2.71637452458736        3.36009840730023     
   5.92277312063535        2.16865407300318        1.09991237457992     
   5.72266166663875       0.343107309147138        3.28665925927090     
   3.52874164526547        2.30264217788089        2.73115055730905     
   1.93715668913984        6.29257902573841        1.24092591866418     
   1.59684200101362        4.46966565376064        3.52760688814205     
   7.46638597089634        6.07350882221415        2.84498141983535     
   5.21502230493013        6.89394593356679        1.08056725193579     
   5.20666554854533        4.57912576019485        2.77167917099655     
   3.38622478850734        6.80538962837026        3.53398139837874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.937890583256     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.339923512731455       0.538195297545488       0.289900346496398     
 -0.201297850129770       0.404133712128904      -0.169210400021308     
  7.319182950303450E-002 -0.315777321826625       0.215872540249405     
 -0.319814742013190      -0.137612369905734      -0.144962378387462     
 -0.660683631420443      -0.497858849778284      -0.589583466007697     
 -6.581390351603933E-002  0.712964580293894       0.287007492121108     
 -0.325892997363255       0.425743723401426       0.139600977045303     
  0.952972599923073      -8.416906058089597E-002  0.468706381531301     
  0.456783476153456      -0.393310436340254      -0.624512350762779     
 -0.232654647913143       0.188065844683372       0.258349795985833     
  0.111869065362861      -0.469347098988140      -0.466476645178910     
  0.344029992437760      -0.314826929709860      -0.378150129149942     
  0.641148907315037       0.232486946729509       0.167702716859112     
 -0.180528590434305       0.126235356018362       0.644832230827920     
   1.17728847047926       0.808325764520772       0.792474282422122     
 -5.843806658448086E-002  -1.12305445447477      -0.308451832371780     
 -0.420570791616564      -0.408436867202202       0.672105232887681     
 -6.599211362302747E-002 -3.950006295532452E-002 -0.134597741703073     
 -0.431107434502962      -0.427764102458552      -0.184585073189866     
  0.253329714910264      -0.184132129333826       0.289907710885118     
 -9.368572050542709E-002 -0.355817440284982       0.124604448536736     
  1.833399853502344E-002 -0.658971654833118       5.675911703480620E-002
  0.526780413389639      -0.705433795979597      -0.126616612308489     
 -0.400766626689350       0.602578643236945      -0.314475095732337     
  0.444885359788224       0.356466988867531       0.438804183146446     
  0.691653915787922       0.353431797196744       0.181389397294056     
 -0.514466906547298      -0.150876498796894      -0.323527657152416     
  4.771452005251851E-002  0.305297035907521       0.867688318881509     
 -0.273397280782792      -0.290717303713873      -1.556755221032060E-002
 -0.389976500031923       5.976685365331841E-002  0.283699254242412     
 -0.232311644099876       4.065237893637607E-003  0.178993826011582     
 -0.122913413980424       0.352954204016910      -0.438270913664613     
  9.187326203136269E-002  0.822230787807786       0.455951813476107     
 -9.964859274872706E-002 -0.379327733243132      -0.541096604152629     
 -0.539305952918839       0.108329988145536      -0.655217033169283     
  0.232439316288092      -0.261640314137976      -0.125329463958619     
  0.135203129347011       0.448960549688321      -0.533350255243717     
 -0.149373774752783       0.408614572772766      -6.841267912583290E-002
 -0.271208265098195       0.170472246557472      -0.200407649209264     
 -0.543772428873203      -0.231474451740263      -0.450495692574011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6108765527985        2.20746604867450       -9.84738957440833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.45182121325581       -6.04914514825536       -1.71459374443203     
**************************************************
     Configuration num.    176
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735396930808233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03183064811613      -3.000144552135313E-002  9.988713456526933E-002
  5.107425226165151E-002   7.96094481905190       0.104918255355500     
 -3.718592311949680E-002 -4.251056961478382E-002   7.91124964467967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41476493688896       0.690800658900994        4.97787826211921     
   3.57689512881143       0.608703554641776        4.98020208594999     
   7.49978829989806        4.62800024607381        5.02456954833032     
   7.38265552089178       0.331216852544853        1.12426532398952     
   3.55743641929958        4.65259021708170        5.11175408683276     
   3.25800538846811       0.400029058600571        1.05432324620849     
   7.28588921556009        4.34006524209220        1.11123454785782     
   3.28724837368702        4.36779980115366        1.07133113775123     
   1.39621066928042        2.54593258098515        7.04023430527326     
   5.44550924998310        2.51009111217450        7.00808379689493     
   1.35507365012102        6.53518598187341        7.04084311573870     
   5.40889432602992        6.49005735525132        7.10544105341235     
   1.38326801400806        2.54352258190867        3.00398110255589     
   5.43432483685517        2.50834154884111        2.97562967544761     
   1.32677519489144        6.43886868275248        3.07070714944669     
   5.39968335789233        6.48561805696788        3.13131594328503     
   1.68374929379828        2.11990125316508        4.83723132526884     
   1.18158986544377       0.634578153386273        7.34782377204607     
   7.40122012383648        2.86015515272895        6.76886949758955     
   5.06028169472738        2.71279416406952        4.95084366432353     
   5.66271208984551       0.456697820133544        6.55099656870370     
   3.53305176129547        2.41755194569930        7.31134134563867     
  0.788576639898364        6.87669003085377        4.95099597668969     
   1.77977660777786        4.45167285133940        6.82342944571588     
   7.51917820334283        6.15739480311072        7.40921892874108     
   5.54546225642960        5.97596526599622        5.18533345493905     
   5.25518534877199        4.55887514970461        7.51344784295688     
   3.27240991266292        6.68560362727081        6.57908165637344     
   1.26876738633185        3.04336973564084        1.11148115186073     
   1.22151609871067       0.597706156296086        2.55082399607736     
   7.36425550005587        2.72941260143462        3.35661690742266     
   5.93382956166197        2.18650172767598        1.07536699985125     
   5.73163710379978       0.332099568721615        3.30456475061453     
   3.50726757328715        2.29420341935940        2.76583438238707     
   1.92276394661984        6.27374678254769        1.21413817576368     
   1.61434889757656        4.48722840167147        3.54733988403026     
   7.45766841442308        6.06479645656387        2.82187972319021     
   5.21219278732755        6.88646607249022        1.09077580947719     
   5.18905899963971        4.57193402380564        2.79550997975097     
   3.36815306461347        6.78178470492047        3.52292701708143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.836283451128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.465453434793488       0.800725684633442       0.207078564883957     
 -0.404546356753398       0.440466978129900      -0.295624119111079     
  0.202389340787144      -0.380595511869311       0.350136473130988     
 -0.270439997759693      -0.191898219257524      -0.107326303127629     
 -0.660690786045395      -0.611823094857657      -0.417560255918153     
 -0.105053221866943       0.515068391695255       0.352521217045711     
 -0.272236488458668       0.368114653244949      -6.441012811865876E-002
  0.957204121735831       9.383780574859113E-002  0.332198786171794     
  0.303189888261551       0.226532794204740      -0.922963728850860     
  8.843992035566939E-002  0.274920356187760      -6.846733065694280E-002
  0.581537577334795      -0.644422087419468      -0.647223431351920     
  0.239613413633870      -0.492996073283414      -0.249607812416530     
  0.725217651868113       6.902918090514538E-002  0.440535035157110     
 -0.249671814255328       5.430584413965010E-002  0.760289600419135     
   1.21453825625007       0.897897934335243       0.597131781032593     
 -2.266473795042049E-002  -1.32919243354084      -0.398372549698204     
 -0.388421674375796      -0.357035264067880        1.06329299517992     
 -0.104167603498772      -0.322540422387177       3.431973123945578E-002
 -0.226074083319631      -0.387414586493301      -0.305224384332427     
  0.281745660134573      -3.036128425493209E-002  0.505308630118375     
 -0.305496300573001      -0.478948128344567       0.405267103307386     
 -0.273613703676985      -0.899674997844653       0.111350967440599     
  0.541304605053144      -0.986938327009493      -6.699596814184469E-002
 -0.479925607955512       0.230224684820366      -0.407527996955682     
  9.652799175007373E-002  0.475152349518833       0.378665990514987     
  0.559012974068074       0.457381555202969      -4.324006162901962E-003
 -0.394162277797429       0.105837070782350      -0.286095452054536     
 -4.487069111750813E-002  0.482528563210362       0.768060872184445     
 -0.283389796349182      -0.342535400695490       0.264431134224188     
 -0.535923092078990       8.345545598419966E-002 -0.174027265670332     
  2.558199642915387E-002  2.487911102757999E-003  6.771535597906063E-002
 -0.287094469839380       0.150038027721799      -2.504194141617951E-002
 -2.392101395246062E-002  0.946510741580516       0.245990374938311     
 -1.075766598509232E-002 -0.403237407377130      -0.884923696650784     
 -0.533183255584465       0.332285617168133      -0.247676107531608     
  6.408577776075447E-002 -0.381805102159335      -0.291182412893381     
  0.199449593933516       0.531989222434372      -0.301026890117968     
 -0.134082099214642       0.514154448633579      -0.127715921881747     
 -0.241294992558280       0.268999764654946      -0.236531997884236     
 -0.314887978428226      -8.496503438673621E-002 -0.341267179111598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.09097004004773        6.18084424746536       -5.78033464712002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.90169128776166       -6.55227767995867       -1.70125397202699     
**************************************************
     Configuration num.    177
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735396930808233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02473238689550      -2.743134369615134E-002  0.102628313685287     
  5.101788282769293E-002   7.95752173054980       0.112248056116039     
 -3.716565872282872E-002 -4.248740356233340E-002   7.90693842453261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41386880638411       0.686448904863338        4.98349379732154     
   3.58573841143175       0.609946005673375        4.97851897304807     
   7.50023150864569        4.61964223593759        5.02224370211321     
   7.37990383292002       0.337776766473722        1.12753240821111     
   3.55595672190607        4.65458618625700        5.10664784093783     
   3.25606906999404       0.404041032798419        1.05264065966552     
   7.27249952746361        4.34702548750692        1.12246315943515     
   3.28589802365880        4.36461328752045        1.08354115858502     
   1.40889740436673        2.53651529630786        7.04128825715811     
   5.43301060778597        2.51343967209231        7.01620016094505     
   1.34876308263094        6.54058765441112        7.05351981266467     
   5.41900503821949        6.49078932947874        7.10426495210821     
   1.37534127414299        2.55184844693675        2.98150052588758     
   5.42286705665904        2.51049529748978        2.96641321849963     
   1.32856994266345        6.43436767910462        3.07419187911450     
   5.38901098303267        6.47975511190215        3.14449702603514     
   1.66059979072085        2.10284993493430        4.79645673407032     
   1.19386025310159       0.646219629290217        7.32241002905774     
   7.37851997095536        2.86049054139411        6.77799525904326     
   5.04304600222639        2.67066195962304        4.92694930655790     
   5.68236011955635       0.460733899055136        6.53161115794650     
   3.54618663889081        2.43130606876854        7.30334078657517     
  0.802773372840437        6.88246043507733        4.94483534621339     
   1.78621714704086        4.48165725763694        6.82849821332980     
   7.53972032530136        6.15241405272660        7.43489126298338     
   5.57722705143346        5.96499831513697        5.20829804331265     
   5.23509229017717        4.54114607511079        7.50511857638455     
   3.28820788733757        6.68384261183366        6.60834310590717     
   1.26530059043293        3.03460844837707        1.10235290028071     
   1.22586507035951       0.582205937536190        2.58128618215001     
   7.34288984820349        2.74213902069298        3.35524128479118     
   5.93788487403889        2.20480424488308        1.05030184679777     
   5.74246062570650       0.332442986597961        3.32509600716808     
   3.48990772551446        2.28212356633675        2.78629984014263     
   1.90365412643234        6.26038074352638        1.18028201893412     
   1.63142032340059        4.50270753757482        3.56458494642364     
   7.44777860200216        6.06338635827538        2.79313363415188     
   5.20919275584527        6.88556264385675        1.09813884015792     
   5.16719517002537        4.56670468887390        2.81577285146146     
   3.34651093454248        6.75696896694505        3.50616685392951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.669782950710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.600619852523511       0.988421435748474       0.105813107888977     
 -0.574727131642524       0.430988448948440      -0.360899404176159     
  0.344826217988552      -0.459876156400660       0.466556026810271     
 -0.238769667109072      -0.223221820131189      -6.514694536155138E-002
 -0.617994993563134      -0.640490763414977      -0.200400887956180     
 -0.137603163879380       0.335347178954753       0.354930208087805     
 -0.192376119038285       0.277087000073944      -0.262969113246475     
  0.889228210895121       0.262448528838633       0.167791857895458     
  0.123592243318913       0.740154752316580       -1.13397281846375     
  0.416598464229457       0.291307988579798      -0.371801514089196     
   1.05207535816903      -0.753196400196598      -0.797047711277946     
  0.104573649530563      -0.577446676279415      -9.499905921868156E-002
  0.724695547449740      -0.165807961227667       0.760238932927778     
 -0.249988647800365      -6.980410156095485E-002  0.822518985937569     
   1.13107387303486       0.953534396905460       0.334597490458009     
  8.920072005310450E-002  -1.17876403763182      -0.452330290258043     
 -0.311243186897529      -0.240511524170185        1.35095122030332     
 -0.148848090403620      -0.570038990342351       0.188666335021941     
 -3.478220277460572E-002 -0.321335208297650      -0.412525890396752     
  0.256931724499759       0.167420200662319       0.672873688081587     
 -0.482799004215912      -0.545630403340539       0.642960032856021     
 -0.585035006405574       -1.03153679674520       0.162442923798035     
  0.506787447448711       -1.15653253233923       3.052711183976881E-002
 -0.490621757511063      -0.194475725921926      -0.490345146824002     
 -0.302068052904245       0.555218656053863       0.288610056197251     
  0.334358937993017       0.502851851138355      -0.229330204916337     
 -0.266628779623266       0.355300597004097      -0.212003465681895     
 -0.125358309739459       0.603850845082781       0.584567565155699     
 -0.271651522133567      -0.318645554858158       0.355713148173209     
 -0.621045003056555       0.116917445941140      -0.565783403047856     
  0.199716322726390       3.179314431439237E-002 -4.095864676947600E-002
 -0.408679707226325      -3.220191151007514E-002  0.428657271644345     
 -0.207453064629286       0.797909895224857      -1.063950069211529E-003
  8.419397737900491E-002 -0.379962330659770       -1.12588321674590     
 -0.463995532041264       0.471408822579750       0.220334048758639     
 -7.228539786890298E-002 -0.514224474537834      -0.443589127676628     
  0.281775621921035       0.586461126146257      -2.447570254427130E-002
 -0.108358421626866       0.544798713362322      -0.157655635454635     
 -0.207687294437532       0.297864067604155      -0.258101789203417     
 -3.847475185897912E-002  5.290804260288330E-002 -0.214865972947527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.72898103681882        9.47786740129063       -2.15570949973611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.48105182045953       -7.24307586446120       -1.97173138103234     
**************************************************
     Configuration num.    178
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735396930808233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01794501944274      -2.493650453066121E-002  0.105527720734590     
  5.096620352783108E-002   7.95402026590467       0.118463787027831     
 -3.714841227951254E-002 -4.246768760349146E-002   7.90326926945612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41435360536029       0.683431054555307        4.98970241691563     
   3.59327253384696       0.611365609102656        4.97623024974645     
   7.50138990006555        4.61023482483352        5.02078273825512     
   7.37715866703637       0.342713280785398        1.13070219054164     
   3.55262988211430        4.65537246351158        5.10095639246776     
   3.25459652870801       0.408509214729640        1.05136750130357     
   7.25957666001979        4.35449452089655        1.13193806365789     
   3.28560334676654        4.36174325630053        1.09555471287314     
   1.42397098793954        2.53107657613345        7.03704781195388     
   5.42165917480415        2.51829631173935        7.02313366513827     
   1.34582829204390        6.54303766154184        7.06276851001009     
   5.43124674078366        6.48978275341072        7.10272597660444     
   1.36966812307967        2.55931479316610        2.96118221647634     
   5.40966458686533        2.51237557683887        2.95998119089880     
   1.33736563115736        6.43280219850290        3.07719650260343     
   5.37842576137041        6.46824816673481        3.15419543404600     
   1.63233327636473        2.08049612200206        4.77637167930853     
   1.20587008348306       0.649919835186160        7.29875731511499     
   7.35743173411926        2.85416646703370        6.78064075878271     
   5.03039022586650        2.63262895071846        4.91216178129032     
   5.69575992904932       0.458633532695754        6.52193806587888     
   3.54908485979286        2.42921051003337        7.29874762481330     
  0.822501291013688        6.87182700829197        4.93826919595228     
   1.78798535806254        4.50605128947299        6.82396004950955     
   7.55230761257626        6.15304884249088        7.46405590595118     
   5.61418987281041        5.95803494696875        5.22675558716833     
   5.20967319644540        4.52540116073535        7.49386895007437     
   3.30143629491796        6.69077777991262        6.64569682887580     
   1.25789055352171        3.02204369879402        1.10064250599286     
   1.21952581482857       0.567674921777349        2.60667977840186     
   7.32329717711387        2.75495996776664        3.35498788590945     
   5.93531629207474        2.21985440719135        1.02960377495431     
   5.75119086660944       0.341413979814365        3.34402459226060     
   3.47779750163338        2.26595979165183        2.78758030131896     
   1.87995570082842        6.25287181525157        1.14775408803349     
   1.64745835529969        4.51825498488242        3.57639382369573     
   7.43710137715048        6.07047453100976        2.76506470070773     
   5.20477837988343        6.89251978229040        1.10257664070043     
   5.14212649665206        4.56535997478834        2.83247700586819     
   3.32639470250447        6.73340003924433        3.48598859306566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.542572078666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.716472892735040        1.05325563408942       2.390738895060633E-002
 -0.694600603522593       0.383506151559946      -0.344578771654454     
  0.486781780996808      -0.524335872529809       0.555972578954693     
 -0.238635290189278      -0.250794211980564      -5.068480038834464E-002
 -0.530002529304412      -0.596413939331383       4.045863386953175E-002
 -0.141503179206358       0.183595918704019       0.262961568804040     
 -0.112583276022235       0.178858386694895      -0.418125975284860     
  0.769154084917433       0.406448407809740      -2.481257315129786E-002
 -6.691659968481717E-002  0.979839068580700       -1.24432463688434     
  0.636807884072726       0.206890505899494      -0.627557899418095     
   1.37616306231811      -0.764397504366178      -0.910615607338083     
 -6.305411741251191E-002 -0.586450690156930       6.762459774489478E-002
  0.663425540252665      -0.435441335396145        1.17579763690767     
 -0.166041057511947      -0.215805158658202       0.838013946502411     
  0.896192095454931       0.991788278634747       0.109914501208780     
  0.253801377931702      -0.750309927916235      -0.473008560878297     
 -0.187895133105288      -4.858478032267666E-002   1.38110434631894     
 -0.206361564130678      -0.699618354138467       0.306448474229186     
  0.119169500070732      -0.223819166153729      -0.468234469667538     
  0.187960601760869       0.382490957827384       0.745096158852377     
 -0.597627285074683      -0.544194656049253       0.777459350504784     
 -0.778472505955542       -1.04947151811563       0.200326109827697     
  0.429802606317196       -1.18608354782730       0.115245379947139     
 -0.460594070039033      -0.510587617443241      -0.526018511261374     
 -0.593406866688337       0.582829198916416       0.162632360128064     
  5.216962678084961E-002  0.512342069940355      -0.411159990200383     
 -0.146641926441795       0.574458762077049      -0.120716174778759     
 -0.152350504109494       0.628083396597374       0.335486868125002     
 -0.239323320270205      -0.218247190569517       0.264945183331665     
 -0.628091137023396       0.114104505964998      -0.826120123830221     
  0.296631436408416       7.546121307196098E-002 -0.129750156135122     
 -0.481006765683775      -0.143145112800882       0.840108088021382     
 -0.403219468218592       0.498323801776646      -0.222728874758388     
  0.123351977397301      -0.303801628475004       -1.19588444859725     
 -0.329624177423725       0.485630601810896       0.696493305031208     
 -0.168005208293669      -0.654154880512505      -0.578445582711056     
  0.342591641573462       0.579389390132563       0.228994221381994     
 -7.432065147819571E-002  0.491200303732916      -0.171761441233552     
 -0.173869470058348       0.212127144535519      -0.283352625002945     
  0.265924886670712       0.179657105114094      -7.979533146967518E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.520805840587748        12.0616490471052       0.793745537239413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.07766785263280       -7.66855146287956       -2.10541798663519     
**************************************************
     Configuration num.    179
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735396930808233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01171921020319      -2.036282797130510E-002  0.107780166429639     
  5.091910420907061E-002   7.95141526753831       0.124942403032091     
 -3.713683049778586E-002 -4.245444742825520E-002   7.90080526267908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41631364894086       0.683466299337398        4.99610487255239     
   3.59927840001113       0.614021873134913        4.97352030803929     
   7.50416269833868        4.60280548634036        5.02095158041395     
   7.37490739499062       0.348492544755385        1.13280088007306     
   3.54845588022064        4.65720583906158        5.09585105867018     
   3.25314293154962       0.414883539264530        1.04990380715972     
   7.24635591347380        4.36519846025559        1.14012430797073     
   3.28634679304345        4.36122840792405        1.10763389107466     
   1.43989123207435        2.53111824907174        7.02744203374212     
   5.41361488110245        2.52625020678413        7.02810918669788     
   1.34984591419707        6.54319574428401        7.06855869946755     
   5.44533686721543        6.48825233381002        7.10151924924660     
   1.36742832988439        2.56511444986912        2.94585379796913     
   5.39619622681912        2.51500811531516        2.95734883142063     
   1.35152315116206        6.43585512410632        3.08190201768703     
   5.36959960526214        6.45617205000917        3.16208240493178     
   1.60212730360708        2.05666680568661        4.77896126369619     
   1.21615152179220       0.644185128223855        7.28025938079612     
   7.33735270515968        2.84650916308238        6.77419293974610     
   5.02146146988516        2.60256698285266        4.91078624502564     
   5.69985404608842       0.450549145133043        6.52423592373237     
   3.53849541708299        2.41129253661174        7.29705860873675     
  0.848553139854826        6.84422244383779        4.93606803509786     
   1.77993978409422        4.51964000858647        6.81276313215814     
   7.55606424969327        6.16269602933294        7.49404696414277     
   5.65134504032817        5.95976310540023        5.23802243522210     
   5.18393409139773        4.51630440195979        7.47911276637740     
   3.31172926997506        6.70863327555021        6.68986284685638     
   1.24838594596607        3.00748641069564        1.10628786504552     
   1.20259272604230       0.551648783063014        2.62228966535179     
   7.30631665833517        2.76710132866538        3.35652666881784     
   5.92443826694147        2.23430959684001        1.02002271877054     
   5.75700719323719       0.355980349943875        3.35853196672402     
   3.47002085208096        2.24653267741862        2.77117210426625     
   1.85062254664213        6.25498760256394        1.12255349828865     
   1.66066731844959        4.52853021905725        3.58092743271169     
   7.42974428538813        6.08900454900241        2.74183964689923     
   5.19929511608297        6.90977524703277        1.10340567792070     
   5.11188036139973        4.56898944064642        2.84482232387518     
   3.31125391500016        6.71679514771820        3.46461446592589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.566069673325     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.775696882901821       0.969631408860503      -1.423293444773674E-002
 -0.757144643028778       0.306708985980498      -0.249893659777081     
  0.610825012657705      -0.555905333577431       0.610663074859481     
 -0.265546004009964      -0.286749912954848      -7.254587812839966E-002
 -0.424294367874784      -0.509153347906715       0.261884508422890     
 -0.122494394610754       5.180342333007235E-002  8.705141924718324E-002
 -1.218476520463639E-002  0.106687060754825      -0.508722393285783     
  0.594872665947261       0.515672663616191      -0.223788598448178     
 -0.265355041397929       0.897707618267687       -1.22989786231603     
  0.619622792827136       1.665318297535457E-002 -0.777453602545086     
   1.43545996751161      -0.706108345176902      -0.941161124814834     
 -0.244822501330997      -0.509688689246538       0.228084882163603     
  0.550901997654527      -0.719498347790397        1.62791747092260     
 -3.611070888074729E-002 -0.364427871242286       0.840708206339830     
  0.554907744485157       0.971666050704081      -7.774209290698041E-002
  0.425630691201885      -0.188426875014306      -0.492708150334149     
 -2.930980209330064E-002  0.172864895639085        1.16725528496192     
 -0.272521791286896      -0.619679949870343       0.359825533849626     
  0.238697558232707      -0.134211315312038      -0.442704701368540     
  9.072727655542688E-002  0.586256481513329       0.692112647866938     
 -0.596062993089461      -0.454313977574784       0.764564526887961     
 -0.715882921860374      -0.932083928999391       0.217484505469219     
  0.308088695213969       -1.04945653404879       0.175972402568425     
 -0.369020669024274      -0.671592999914890      -0.528691662437322     
 -0.702325990675214       0.560481338838178       3.738432668353899E-003
 -0.228528310544639       0.481936799251508      -0.515572789424460     
 -7.637858468425636E-002  0.728972841994786      -1.624777216003544E-002
 -0.149248483986392       0.527449917173775       5.167234997847616E-002
 -0.209880997768992      -6.629934314836736E-002  8.129352445656232E-003
 -0.558872006159888       0.123888557823080      -0.891337436179364     
  0.324631882077097       0.132071862823082      -0.186668593117975     
 -0.490962700414667      -0.167907771590054        1.08069835884570     
 -0.562193481941423       0.192022303438523      -0.367874761260381     
  0.126463725851030      -0.178215187655874       -1.08004383595744     
 -0.117478815027733       0.358136619830544        1.10159897347696     
 -0.205508799957226      -0.724092939870993      -0.683966147648110     
  0.324455532993418       0.477839431600505       0.423055956502810     
 -2.109852794770050E-002  0.347188412293905      -0.154762865880188     
 -0.123796133471238       3.828497468790368E-002 -0.305103914142899     
  0.561717765662031       0.273242022023662       6.449517074503688E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.93311953736463        12.7842172472843        2.04554511557402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.97129509475343       -7.91875913389487       -1.81021571524383     
**************************************************
     Configuration num.    180
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735396930808233E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99883786266093       6.636242550795429E-002 -3.677771090131138E-002
  5.178759679304784E-002   8.02925195032625       4.685194581793996E-002
 -3.732003311845681E-002 -4.266388280367175E-002   7.93978134682575     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50436519266877       0.636317053783553        4.84199356454205     
   3.61447375669400       0.717146684815655        4.79015184093023     
   7.70343570000862        4.69963528361458        4.90746667240762     
   7.30505618623718       0.496108667112389       0.886968998665191     
   3.71428089454350        4.85643007696646        4.83902756755506     
   3.27478597694841       0.368463515230699       0.942195197695116     
   7.37942030674497        4.41814700590264       0.890328841360709     
   3.41866787568207        4.17964491667912       0.882493692064458     
   1.45513885720900        2.44304992812740        6.77704306868416     
   5.48545686535630        2.54177684520563        6.78372714831354     
   1.50204085311594        6.54110267704117        6.83135766215210     
   5.53101446730780        6.64045521336730        6.85345981631713     
   1.40131947901545        2.52224467860552        2.87935247655775     
   5.41543733084206        2.60441097984552        2.88368768196474     
   1.44291156267340        6.49808496875723        2.93600675992980     
   5.48172642752493        6.64171772597979        2.86760527061840     
   1.71995108908460        2.11335093005198        4.85466520087252     
   1.15329779325878       0.478424114848995        7.18187025218789     
   7.55935602032558        2.99553850544473        6.54953796040906     
   5.07532873899241        2.80264605479652        4.91252662689890     
   5.92667040728484       0.522619576285689        6.53378802957243     
   3.52232751083123        2.12719259742479        7.08234002136505     
   1.23896784288280        6.79610459316766        4.90431647483081     
   1.79304582162752        4.62191398778763        6.43632311232157     
   7.49544407454799        6.27008060933809        7.15903491370812     
   5.78013136222641        6.31034111898136        4.82189314121138     
   5.10369702962328        4.69093150991451        7.12478527247286     
   3.58143827540529        6.95656311146746        6.42905692774741     
   1.41509229921753        2.88279069899800       0.771793538900072     
   1.18362827978536       0.551975139624506        2.58166333276050     
   7.32596823194090        2.97285022346653        3.21293442796754     
   5.85989343918459        2.39167564387945       0.707094858611303     
   5.77432272996916       0.712076445494712        3.20419770165635     
   3.42701153299834        2.17751697272311        2.69340004896592     
   2.06906795404336        6.16473465051373       0.821101189560754     
   1.83680930692016        4.49025478760188        3.26197968097086     
   7.46040430519695        6.18812969337814        2.50952243074972     
   5.24884004200122        6.95187543213286        1.03676080045714     
   5.16650820651444        4.44558080788113        2.52439572590303     
   3.51072664630124        6.77033675148888        3.19016289229429     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.472009238038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.810373518152810       0.327223055858413      -0.194832047828139     
 -0.122422377504768      -0.184295636034080       0.300097432599684     
  8.673073321456234E-002  0.212798941807513      -0.332559738660258     
  0.261414907042231      -0.695032406357673      -0.346754704626970     
 -0.608046074257063      -0.255827965793048       0.448138469824275     
 -0.424473170521025      -0.260978640658415      -0.430544336084395     
 -0.289660530896518       0.582452824221253      -0.271825156389008     
  8.498122833890459E-002   1.14422554458619      -0.326651554507319     
   1.05094732047265       0.684810283996881       6.139503270129587E-002
 -0.269039527184837       0.604529467561694      -0.333524268036312     
  0.880167516766361      -0.476248915680471       0.685162810059494     
 -0.454146771619874      -0.790124816322466       0.312388083368050     
  0.399055847879617       0.341604461964471       0.397216411080823     
  0.288312463736284      -0.226292198874248       0.191741328975376     
  0.830066789190036      -0.258175042251474      -0.984157965312771     
  0.384827368077526      -0.940034697819643       0.599598635984529     
 -0.839315882114163      -0.163562034154481        1.09878162342048     
 -0.306830424039055      -0.879990997011102       0.322422583306184     
 -0.645587519564014      -0.491012996754313      -0.101521894848743     
  9.529754511295267E-002  0.104602152452265       0.786154436601158     
 -0.187464795354038       0.214487864839436       0.253803220639603     
 -0.553964566531945       1.179670807274411E-003  0.312168718138338     
 -0.916937472401180       0.320623152084597       0.892218544857651     
  8.503445745542111E-002 -7.804075334207404E-002 -6.317708195005016E-002
 -6.736282060836690E-002 -5.957174886694234E-003  0.173887571644781     
  0.423725377274971      -0.152032131773245      -0.881151866730154     
  0.404740812100432      -0.525608463259182      -7.065208763055718E-002
 -0.101660739953200      -1.693050441125598E-002  0.438785150295672     
 -0.943200834484045      -0.104296373787742       0.159245876530883     
 -0.539568792757768      -0.473011919637730      -0.435399619978270     
   1.19168515111005      -0.287757695798655      -0.508314869584729     
  0.158005500427269      -0.126880239771267       0.514689397459473     
  1.356827148241955E-002 -0.455009542501966      -0.402979158153680     
  0.726247665845937      -8.305463681021749E-002 -0.928203171649527     
 -0.584436086715463       0.850962266010430      -0.470704785313192     
 -0.744433314193202      -0.102954453910093      -0.417735041191881     
 -0.143662985161009       0.692871057599884       0.175681549896070     
  0.216476481710954       0.898864673417316      -0.757102863190581     
 -0.246614605703996       0.388429473843356       8.950249945021951E-002
  0.546433456176633       0.690807822467826       0.103910288770150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.5704741862374       -20.5532175561828       -8.83749538393624     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.62177403229990      -0.381448218760956        1.68115334194453     
**************************************************
     Configuration num.    181
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.739250352291554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99531706748137       6.354698113527803E-002 -3.874114151159536E-002
  5.169418142949191E-002   8.02202414100878       5.684002413950211E-002
 -3.729506947481900E-002 -4.263534461981153E-002   7.93447036889928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49807655360305       0.637089212766446        4.82662398414017     
   3.61924694531604       0.710220619530443        4.78238430190943     
   7.69685792305304        4.68960320571546        4.90829431573109     
   7.31805722909578       0.484054738545422       0.886075438245852     
   3.71749877398450        4.85336796661488        4.84256327673485     
   3.26632369813036       0.363003961915743       0.943038466974490     
   7.38456097618895        4.40852320383205       0.887601268708805     
   3.42020775789782        4.16880121638743       0.881678923294283     
   1.45256729887789        2.43408082233934        6.76228326439520     
   5.49159977550970        2.54662430489732        6.77135168879721     
   1.51034054267043        6.53894081718423        6.83630494053052     
   5.52834994460144        6.61746852740045        6.85648791145456     
   1.39853644395955        2.51996831579737        2.88268416169764     
   5.42144321498396        2.59388669629581        2.87939832414594     
   1.44279102683563        6.50582972436429        2.94627027681761     
   5.47434518220007        6.64193902697972        2.87114405876901     
   1.69224795410913        2.11338347252368        4.83499240426231     
   1.13767024328049       0.475159553281322        7.18599468744857     
   7.53585783292918        3.00825246837560        6.51591320529192     
   5.06192967098082        2.78289373077515        4.90213323272086     
   5.91201260608209       0.526285383595319        6.51937591038888     
   3.49852673170475        2.14888518807819        7.09955681452673     
   1.21283635882410        6.79954034197833        4.90338375460905     
   1.80957443675716        4.62869275994543        6.44010056314708     
   7.51927122759023        6.24404118962503        7.13958457854581     
   5.79039521189679        6.33214402805216        4.82753166360819     
   5.08326063410958        4.68269024395434        7.14507901015187     
   3.60370059646143        6.95681346212528        6.40464267747444     
   1.40274806318665        2.87123579257767       0.751631442891668     
   1.16113468643369       0.549615076381511        2.58074367970126     
   7.31944772321765        2.97948930523711        3.20037168126059     
   5.86830674250548        2.38837711749774       0.702693233664818     
   5.76336805532172       0.732604721002585        3.19888110438966     
   3.40868437781161        2.15619748731999        2.70518967731959     
   2.09956625394115        6.17826737995296       0.814387806030566     
   1.82675803264852        4.45453440462027        3.26563807950555     
   7.46066544446754        6.14974927141096        2.52768325017208     
   5.25018164318668        6.96024994792388        1.03286579092246     
   5.18874232844704        4.46764709322526        2.53508932713134     
   3.50957441900294        6.74699430133488        3.20148339529543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.426495019892     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.775634650647089       0.264475424721597      -6.735533670810238E-002
 -0.170482932168791      -4.045056918309526E-002  0.319827977823132     
  0.191832347519799       0.436198828143741      -0.543625119618443     
  7.904409853591407E-002 -0.567979718184551      -0.450564749765365     
 -0.666968546552469      -0.330660022865332       0.365071098750143     
 -0.341159573338590      -0.131111334864379      -0.486478568749038     
 -0.325801041202271       0.530048936531712      -0.175902911017626     
  4.339636168073816E-002   1.08636047650624      -0.229040786037065     
  0.920586148889145       0.811039757504951       6.500553799289610E-002
 -0.416055433329112       0.408263079504168      -0.196472931990748     
  0.820089835431572      -0.513193097731126       0.465485845493637     
 -0.260690031967675      -0.440623560762916       0.287229394334517     
  0.356833008958219       0.333717514971347       0.285478527464500     
  0.105836775346428       0.333073602695843       6.803408493497431E-002
  0.739207406866163      -0.548117546146920      -0.996438079219717     
  0.558965377598340       -1.06537565000139       0.542029172464238     
 -0.677847528047540      -0.303367696053863        1.32329710697210     
 -0.216297875252110      -0.934117106957646       0.257646747966374     
 -0.444947149496521      -0.653860560158842       9.078043345943583E-002
  9.776029643523457E-002  0.250119614399621       0.852263547198920     
 -0.150574571495854       0.108760394788943       0.302037372026612     
 -0.354387804287429      -0.101627860762333       0.147545500984991     
 -0.720245675076891       0.273088262570166        1.06576923088192     
  8.256780712898713E-002 -6.520372821827576E-002 -8.482229243177290E-002
 -0.335565461421639       3.684211046759404E-002  0.302485547771633     
  0.351368260397691      -0.239751273694459      -0.889725801391389     
  0.506513900973002      -0.479441913246450      -0.246000730394202     
 -0.367245474012025      -0.119166082672956       0.554745993941400     
 -0.933936012737016      -5.569255594173489E-002  0.372035903321431     
 -0.487747144100230      -0.245414079446389      -0.471441427376614     
   1.27578900087348      -0.417916630197546      -0.509040847253720     
  0.145065088062728      -0.109203422569475       0.496844660315714     
  4.671768195203729E-002 -0.867073549988343      -0.444133361733034     
  0.841617685417572      -9.902696948715321E-003  -1.05269130976004     
 -0.650351508230257       0.801243482720801      -0.413036859898763     
 -0.619658198619962       1.105528005315511E-002 -0.436822366437878     
 -6.397227061993464E-002  0.925098435387461       8.288089076643516E-002
  0.280701342513089       0.846165332391279      -0.635808666537604     
 -0.421553774311461       9.655151786618183E-003  5.676899659640770E-002
  0.401455311539028       0.789499637349213       5.767758567123605E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1253390348956       -15.0080212646632       -4.93275954399149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.65371687707532       -2.72005301422471       0.247331032716143     
**************************************************
     Configuration num.    182
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.739250352291554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99191477390280       5.931203566890467E-002 -4.001985725948990E-002
  5.159811832936001E-002   8.01432922399856       6.674713462097567E-002
 -3.726998076771590E-002 -4.260666346469245E-002   7.92913278390906     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49297296379743       0.637162828170665        4.81243673842992     
   3.62327022123881       0.702533197938934        4.77513351226447     
   7.69086991351230        4.67782447351248        4.90844938851965     
   7.33076439458840       0.469828331099564       0.884212501589050     
   3.71973247889823        4.84992261082922        4.84724859107537     
   3.25776894570938       0.356919835987628       0.943097551703844     
   7.38902585846409        4.39801027114625       0.884362866690955     
   3.42213064637147        4.15896583063891       0.880796512689738     
   1.45443839656422        2.42700776766546        6.74885755025718     
   5.49487580499253        2.55281797192992        6.75807520772578     
   1.52248136822972        6.53399321804867        6.84421612834937     
   5.52570424846237        6.59129546116335        6.86140305727176     
   1.39759195433160        2.51750074515831        2.88780122102255     
   5.42835444843706        2.58402791780324        2.87482913187373     
   1.44596658827242        6.51168061155076        2.95257184218978     
   5.46954453735187        6.63612675892439        2.87743275675442     
   1.65358358967307        2.11046364533528        4.82543312581469     
   1.11901743401945       0.460421051814770        7.19555776105711     
   7.50314532568889        3.00904984002577        6.48383219945990     
   5.04955467566106        2.76353398352465        4.89567768098221     
   5.89552968981120       0.525760616599786        6.51237733503420     
   3.47304659878282        2.16908723338090        7.11940727961716     
   1.17603821490612        6.80733019727943        4.90695437931093     
   1.83068791122185        4.62997325940807        6.44198218972534     
   7.53571922492157        6.21764686572926        7.12322354584085     
   5.80588491139967        6.35114806204782        4.82126021699660     
   5.06845010384758        4.67316181560519        7.16107680932534     
   3.62402026164147        6.95804540680333        6.38907943151126     
   1.37741249754525        2.85727393313870       0.745870484525213     
   1.13093438537934       0.544172301006654        2.57258475648741     
   7.33157803365741        2.97937644385540        3.18142625549583     
   5.87700420911233        2.38354819269729       0.714914633281229     
   5.75179408431386       0.741370462083312        3.18757157108440     
   3.40661466969018        2.13561388925108        2.70040770504643     
   2.12143438357102        6.20465618272610       0.809718070035445     
   1.80986972191108        4.41709557288973        3.26354725355716     
   7.46369441365604        6.12418829085196        2.54700250191200     
   5.25309157688526        6.97925909283619        1.01939893821712     
   5.20276732411624        4.49115612987939        2.54499973646676     
   3.50846824217200        6.73440890902064        3.21380629273397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.505091605963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.645634952992054       0.208643373553888       5.695103470680938E-002
 -0.186626420121106       5.836324963724707E-002  0.328899286417630     
  0.274841325840564       0.645700352511365      -0.746820579093914     
 -0.131630802452990      -0.443283493257342      -0.525525659227307     
 -0.696734631372579      -0.362665319929413       0.275286303523378     
 -0.206158595868806       2.891199391967755E-002 -0.541749858700854     
 -0.359807181404608       0.475937162608094      -6.217344621324318E-002
 -6.667094973642987E-002   1.01235887768141      -0.118962535668057     
  0.641114963452860       0.838662632656723       0.231456767844597     
 -0.492682777875101       0.127329196461751       0.170357714914459     
  0.622970318788591      -0.472351482287645       0.233107210307692     
 -4.970966351095918E-002 -4.373396880494163E-002  0.243452602536450     
  0.321624822450275       0.211359270462367       0.128804149833683     
  6.031885840780747E-002  0.741355646805392      -5.864016900808570E-002
  0.610948842657240      -0.761757775240514      -0.902950894076359     
  0.716906580812995       -1.04684080020434       0.260072610418059     
 -0.411547129098339      -0.435054824649712        1.36545913468274     
 -5.766430705686398E-002 -0.805790306009339       0.114799925768894     
 -0.163776044722050      -0.763528567914136       0.276017354201465     
  8.773629401527223E-002  0.390632831693082       0.808433998811500     
 -0.120782546248089       7.185399519195938E-002  0.258947472368150     
 -0.158907184442132      -0.174276161835139      -3.166797813132584E-002
 -0.429189431002604       0.131147749644693        1.06048934855762     
  6.373361887088161E-002 -4.952428645887740E-002 -7.687343638668687E-002
 -0.547516930634227       1.611125113312746E-002  0.409711616139367     
  0.231063456346040      -0.353990883286069      -0.771552538959146     
  0.552450336537364      -0.470406280529299      -0.395093712657822     
 -0.582599113622212      -0.235455288470094       0.575635842264369     
 -0.812942865833646       3.063350125671878E-002  0.405673520425060     
 -0.321440115926271       5.324632988116165E-002 -0.395796997088530     
   1.10768437847679      -0.489739591919584      -0.451939474342147     
  7.479827186058323E-002 -8.547651724767546E-003  0.239352670621996     
  7.795561462504472E-002  -1.12580193384890      -0.398484259376098     
  0.729627943518293       8.699061627725939E-002  -1.01919285681887     
 -0.665358821722335       0.561567374191731      -0.287363553707827     
 -0.399413039055450       0.174430429882149      -0.393464188313497     
  6.726535067010006E-003   1.03146556438087      -3.761266149172304E-002
  0.335832837345627       0.661562045249088      -0.291067032695432     
 -0.528036874447329      -0.302400733521926       5.018268020061008E-002
  0.222576706270890       0.799454659856451       4.028441022410618E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3020071814120       -8.74672127231058       -2.61824572453651     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.74649709397933       -4.86231236124790       -1.26533022664128     
**************************************************
     Configuration num.    183
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.739250352291554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98832106743084       5.508390569876558E-002 -4.193223243179918E-002
  5.150911624990810E-002   8.00639048665409       7.480232860726360E-002
 -3.724252768773945E-002 -4.257527938249137E-002   7.92329218211584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48863417258716       0.637386919321682        4.79786310925297     
   3.62654000250822       0.694730105218174        4.76797158743432     
   7.68534423797698        4.66684510528207        4.90581796120421     
   7.34328805185879       0.455316635826946       0.880188688155558     
   3.72065192796726        4.84602471578124        4.85130112671653     
   3.24843423361581       0.351266956572199       0.941430643406367     
   7.39304534610360        4.38768209474284       0.879488439616147     
   3.42366240725776        4.15123182213461       0.878448988774171     
   1.45907729531552        2.42260714960884        6.73691057390578     
   5.49530744797828        2.56032096878453        6.74350054018697     
   1.53715144529067        6.52684070819346        6.85215921810650     
   5.52327607667282        6.56397022466976        6.86456194449889     
   1.39868669391748        2.51570431695375        2.89476238759219     
   5.43487446221347        2.57604258973460        2.86749220391793     
   1.45129423485387        6.51292594562111        2.95432840007981     
   5.46885967498328        6.62570487774269        2.88264402363806     
   1.60821637358720        2.10193074939094        4.82525006375115     
   1.09849020655381       0.437058511496835        7.20534135948948     
   7.46586744257175        2.99737550393192        6.45169402635173     
   5.03701607646253        2.75023006022746        4.89346372242037     
   5.87792749616822       0.521129139573284        6.50992846328595     
   3.44533768689221        2.18681977583398        7.14028518191718     
   1.13238325982973        6.81776218481778        4.91434368490569     
   1.85584522241077        4.62965715849394        6.43807901807146     
   7.54040067872438        6.19152256922938        7.11099017448550     
   5.82640743767014        6.36614950263880        4.80700308820611     
   5.06035975454169        4.66242853656944        7.16997007526507     
   3.63687672939476        6.95922255840205        6.38042732798723     
   1.33698614541703        2.84388648834284       0.749784232500717     
   1.09420412529680       0.537762181630794        2.56079424944032     
   7.35915699860735        2.97076217281667        3.15468468805580     
   5.88773171006272        2.38114731108587       0.736143139446607     
   5.74196362561911       0.734714380724512        3.17027531811273     
   3.41836153083658        2.11715648918801        2.68049894501509     
   2.13312921981240        6.23790860319632       0.807507168818170     
   1.78776078806503        4.38277511426083        3.25354649062060     
   7.46973571696249        6.11510491555225        2.56386599184131     
   5.25628274426937        7.00797193536035       0.997059806251028     
   5.20682565416769        4.51238699900850        2.55404367622714     
   3.50422000608291        6.73272943719271        3.22533728656278     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.629237360663     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.460010331861350       0.160500703132475       0.175360607086032     
 -0.171475078312497       0.108063475571063       0.330470562808147     
  0.336293030025299       0.801777554999900      -0.898792386709781     
 -0.391561225599372      -0.316317264013897      -0.584730191033114     
 -0.690408372726940      -0.339938653751098       0.184617328511791     
 -3.592624231926121E-002  0.199876081825050      -0.592013295390998     
 -0.392552328386900       0.431711171091197       5.567973171293106E-002
 -0.211333303047763       0.927485405165470      -2.039218413640135E-002
  0.275933052767477       0.772087310638065       0.496522503081344     
 -0.520033947149542      -0.196464222414285       0.636288816967154     
  0.312118389527890      -0.355068512015647      -6.059592248986881E-003
  0.134067441695832       0.377695648298765       0.193436035289532     
  0.260469949653350      -3.913349455633640E-002 -8.879125835686358E-002
  0.139237666164576       0.871576838923417      -0.148017978927372     
  0.442967958899501      -0.834250958710239      -0.728952437640793     
  0.807557859546822      -0.890612104627756      -0.116988897321235     
 -6.040602390191223E-002 -0.500497748981815        1.23678701396101     
  0.152264933146237      -0.565775205513147      -5.973366839096925E-002
  0.151744717235437      -0.773808562298777       0.410482601124922     
  7.422742821840743E-002  0.482110102573483       0.649255455819130     
 -0.110572691841810       9.801120913320324E-002  0.152476965883331     
  4.028327830176805E-002 -0.218455191712304      -0.199297006044970     
 -6.792845944980443E-002 -9.370267505696914E-002  0.916370475554357     
  1.066322346104619E-002 -5.738091661148044E-002 -3.819197025077928E-002
 -0.674660055595338      -4.741671243550996E-002  0.475551211232785     
  6.394993950830641E-002 -0.481811018027229      -0.582682356297763     
  0.533743933923499      -0.480706924483397      -0.499930621793333     
 -0.682678185444345      -0.348963273752574       0.518123842168063     
 -0.563509405881825       0.113815102266613       0.308740238496601     
 -2.251939076703662E-002  0.271049698799177      -0.215153230397248     
  0.729682891405844      -0.477183466560761      -0.325796291366728     
 -3.617749733450241E-002  0.124049301342009      -0.124705725620756     
  7.209881995771630E-002  -1.13700610448053      -0.304179722278607     
  0.442215642333212       0.215731268119200      -0.855989425011176     
 -0.635378577272927       0.167913815301435      -0.120957183452817     
 -0.117276188440583       0.464548339024882      -0.289133029454987     
  1.965856181099184E-002  0.992884251131605      -0.184834977174703     
  0.368484318559753       0.356019274304097       0.169503737621958     
 -0.558388405200597      -0.499969816687795       5.436687972675705E-002
  0.114018994453674       0.729939250716887       4.313083324616707E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2509494911206       -3.18947474991544      -0.161191271560098     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.44601954444523       -6.08867778238799       -2.40318977327392     
**************************************************
     Configuration num.    184
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.739250352291554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98515204303548       5.092437038588322E-002 -4.591383464851036E-002
  5.142453420792552E-002   7.99853336616006       8.202345765469134E-002
 -3.721491484377958E-002 -4.254371265973653E-002   7.91741759077451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48548816292017       0.636863572960655        4.78180297244411     
   3.63004636742857       0.687344894659738        4.75982909882543     
   7.68102306061126        4.65655458231905        4.89961225402534     
   7.35549876957467       0.439735203421369       0.872438468006109     
   3.72040873009709        4.84214033886473        4.85435200744685     
   3.23953715440152       0.347082984823612       0.937277047393274     
   7.39705408176594        4.37761517650306       0.873635793771472     
   3.42464001297980        4.14513830434138       0.874735817858783     
   1.46564267128636        2.42146044435765        6.72756920390736     
   5.49319530916477        2.56719477953274        6.72926295285650     
   1.55367748928519        6.51706521516441        6.85953834502196     
   5.52184981907003        6.53858537360818        6.86583930192273     
   1.40172695498991        2.51392449148313        2.90232206000410     
   5.44200098302225        2.57200171494080        2.85791765878751     
   1.45875699953783        6.50910482969012        2.95175298948034     
   5.47239859571189        6.61046523574798        2.88543874264202     
   1.56121992784776        2.08536555290984        4.83586876926887     
   1.08007568728913       0.406016518460847        7.21435547354082     
   7.42801882025811        2.97668024699906        6.42439732616490     
   5.02667413310376        2.74443120524629        4.89325300130646     
   5.85982029099627       0.514594555461323        6.50990482955702     
   3.42038935594720        2.20152955106641        7.15934133419607     
   1.08774214240446        6.82514276840531        4.92767328844130     
   1.88305804377139        4.62806569871697        6.43163094379282     
   7.53361708199514        6.16255675704792        7.10380880971023     
   5.84847032704826        6.37354673134544        4.78639531628236     
   5.06056740234886        4.65137942682048        7.17093726881474     
   3.64237754984608        6.95682047192698        6.37697236024628     
   1.28780783830198        2.83389441914675       0.761275911661439     
   1.05734622941271       0.533661086350496        2.54586954830592     
   7.39818448596570        2.95622533369069        3.12169592342863     
   5.89735982030284        2.38135097962227       0.761384506656728     
   5.73506027811229       0.711441439073565        3.14973196946662     
   3.44051807879308        2.10200920913033        2.64736401305024     
   2.13533912033476        6.27413478527570       0.808061187396532     
   1.76493271602299        4.35667197897174        3.23894145185791     
   7.48030668822083        6.12137721789071        2.57234391719460     
   5.26298086714558        7.03974766196155       0.974893699980306     
   5.20357759570892        4.52621409433938        2.56201666866746     
   3.49734114292750        6.74116124855581        3.23363700631243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.687932671477     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.237523284568742       0.119307051041591       0.293923215498038     
 -0.136143725447537       0.124896730081207       0.338278001423051     
  0.376303818133751       0.882861036845392      -0.948042595658229     
 -0.676431662652896      -0.182270836192841      -0.637121986490173     
 -0.658902366509049      -0.283290118024310       0.111439126986889     
  0.151418409993940       0.365530970295692      -0.633608569741194     
 -0.436404531463728       0.405789180078476       0.126151917121414     
 -0.340954710486570       0.852008737792782       4.168308311911719E-002
 -0.134915741226968       0.646551284825013       0.823643602329730     
 -0.532731180610090      -0.504597103269230        1.09365125062047     
 -7.420532031890316E-002 -0.190196766205710      -0.228635458905351     
  0.274310506114461       0.736236219625008       0.138991515975676     
  0.213955584164214      -0.355825839969531      -0.316353837994922     
  0.287751152261937       0.677035780174014      -0.183476362074537     
  0.246725098684918      -0.778237052621122      -0.505363501647687     
  0.836269546596741      -0.618660851533743      -0.473506418889305     
  0.335075868705312      -0.478391807946052       0.925204869007425     
  0.377594836047493      -0.242699004135147      -0.244464933350543     
  0.483696664363864      -0.678531173975464       0.449420445219431     
  4.695392622555106E-002  0.508925582556858       0.414563629494427     
 -0.107522656945895       0.142998666737237      -8.474570268834932E-003
  0.226012141594198      -0.238997131873993      -0.336771912014951     
  0.312687510087603      -0.357007526065980       0.669807450303639     
 -6.536159328287364E-002 -0.101311721366072       1.601431235252669E-002
 -0.708083828539267      -0.116195218723966       0.478302694154372     
 -0.123444296270345      -0.607520472167921      -0.382171308360684     
  0.435659236480105      -0.503574411305393      -0.539599484171071     
 -0.669390205500388      -0.433827772871488       0.407223996259457     
 -0.204158228798669       0.155180043796298       9.650288808052071E-002
  0.364811222249925       0.388441868260674       5.830011610863078E-002
  0.213497773745245      -0.398172560917322      -0.129030062795267     
 -0.153440954210025       0.248866819987503      -0.499544569198982     
  2.426253634523098E-002 -0.894044279156155      -0.188958489618368     
  4.891933835070237E-002  0.370699465366541      -0.583245812615191     
 -0.562155774766778      -0.328740923352705       6.656431868152893E-002
  0.188570022299179       0.783219090016101      -0.138880529684417     
  3.674323159691812E-003  0.834997121206051      -0.299845451691584     
  0.342650211736902      -1.312052942062002E-002  0.609940072315826     
 -0.517248031601206      -0.512283054820360       6.784483771560627E-002
  4.502671006113163E-002  0.586580700445693       6.902389368484795E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.65079691812459        1.84257175173936        3.48807380533018     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.72549692060479       -6.62931771216565       -2.73758290058232     
**************************************************
     Configuration num.    185
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.739250352291554E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98246904209382       4.651105377094784E-002 -5.084449763013568E-002
  5.134591967792262E-002   7.99192460581456       8.969859854863466E-002
 -3.718580117931904E-002 -4.251043021422086E-002   7.91122370211104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48266675814892       0.637203358708082        4.76521528464315     
   3.63479022679606       0.680176414952758        4.75116523026226     
   7.67741626010650        4.64698264957913        4.89162169882912     
   7.36689551532594       0.422860449043087       0.862513870152025     
   3.71883014631629        4.83831859642623        4.85791022452988     
   3.23127688049884       0.344242640344802       0.931247347206324     
   7.40035109132419        4.36885427718367       0.867495191543028     
   3.42610417089300        4.14117516795707       0.870653473850956     
   1.47214950893991        2.42473958787183        6.72037301926300     
   5.49032686442315        2.57348284331048        6.71966235279962     
   1.57044333234106        6.50692647296189        6.86498446114912     
   5.52244148874805        6.51767653939829        6.86648497548409     
   1.40671741870759        2.51075670946091        2.90947683165401     
   5.45052620803005        2.57007385181040        2.84674625537690     
   1.46867516393710        6.50241129472825        2.94687379980599     
   5.47827425873231        6.59327355374325        2.88662786319826     
   1.51660411432259        2.06241080426900        4.85318587094313     
   1.06593407336859       0.370747942248400        7.21803052502557     
   7.39406648161369        2.94672345995592        6.40194308589320     
   5.01758708676271        2.74524999673611        4.88931286276494     
   5.84023622913282       0.504885553024302        6.50920138552135     
   3.40324592194762        2.21091903488617        7.17467859537458     
   1.04784375526400        6.82826785153031        4.94476871341006     
   1.90902492754738        4.62619170799599        6.42442322776211     
   7.51683356253170        6.12912921058568        7.10175533326200     
   5.86904422469534        6.37495737121632        4.76514394204883     
   5.06635724807701        4.63824111493086        7.16298918828479     
   3.64261719779713        6.94893686699744        6.38170991270100     
   1.23693060882996        2.82640648502624       0.779917865349066     
   1.02402399446582       0.533964757102849        2.53033862323915     
   7.44040871493879        2.93745499300047        3.08558887131714     
   5.90485511770447        2.38337867280016       0.784762346747787     
   5.73023309832182       0.676180955600635        3.12493039874628     
   3.46487425591726        2.09137582921798        2.60495437155237     
   2.12901174877286        6.30830344773289       0.816073987601287     
   1.74604025804755        4.34229687907978        3.22326447845359     
   7.49605278480470        6.13930685002640        2.57311340770520     
   5.27400423681929        7.07235960357992       0.957717856335372     
   5.19249954045413        4.53174569365193        2.57041108326935     
   3.48526673990900        6.75835801431272        3.24247003851858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.603652852333     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.213134441388291E-002  4.467861414696055E-002  0.393193919163912     
 -8.176594099082023E-002  0.111080585984417       0.375936037258606     
  0.394977445139009       0.913718732844996      -0.916322323837652     
 -0.949444837922400      -4.459714772923760E-002 -0.686223221379116     
 -0.598633054216378      -0.214887790680415       4.071576593172769E-002
  0.350443424155630       0.502373718398353      -0.677734460588299     
 -0.479014060080787       0.396974032848031       0.176525023789678     
 -0.438350213290171       0.774192613694252       8.406411347736259E-002
 -0.498780528045507       0.485594866698548        1.16849734127774     
 -0.584943838411387      -0.773457655822999        1.36945688002450     
 -0.445006136001779      -3.033533787098097E-002 -0.391582240551855     
  0.334146920698064       0.987553540714868       8.902321982424952E-002
  0.194596710488117      -0.607087000352700      -0.523891075154154     
  0.400824852545635       0.319440587506728      -0.186169470182769     
  3.321967335275497E-002 -0.638943747096877      -0.294993887720095     
  0.815546623892605      -0.287577801209302      -0.762410902285755     
  0.727299732041175      -0.376380106983444       0.488004057320163     
  0.562019913832758       0.109831060093992      -0.396993747289053     
  0.794625220962394      -0.501331831598189       0.411862198812811     
  3.847956200942920E-002  0.460076910901195       0.239147022618252     
 -8.599772665755612E-002  0.214340300704703      -0.188385351490237     
  0.355952401478765      -0.229690555202692      -0.435693992207356     
  0.635222282790042      -0.603560411409290       0.365102488042138     
 -0.166088516263765      -0.190619558451301       8.459253257560478E-002
 -0.672330457088775      -0.150695611977854       0.422579183266805     
 -0.289081686081039      -0.719963424532367      -0.196235749725332     
  0.300253527107119      -0.506190981619392      -0.509306497609245     
 -0.552584219007993      -0.459055075090439       0.264521180922602     
  0.203960465978051       0.145488012100697      -0.194479450199991     
  0.773759306504973       0.411390343153116       0.372914999472678     
 -0.312452721533400      -0.276094385705300       0.123361250038836     
 -0.240699910947640       0.338108623291001      -0.810472670942054     
 -3.163933812048458E-002 -0.524734604016685      -5.185770546613599E-002
 -0.340197116841158       0.516431060265180      -0.252632062400898     
 -0.481772885762202      -0.830237016954463       0.247577788763542     
  0.446637617910519        1.00353700881003       2.844993199884525E-002
 -1.253809781521483E-002  0.606208291986273      -0.358977862184548     
  0.254802814864034      -0.397158449215307       0.940317243488492     
 -0.404045404546486      -0.372327765099009       6.998093688855768E-002
  1.776651109110571E-002  0.403884514186887       8.892754891726015E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.250809070900045        6.52011913450441        8.18919742353202     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.34708827510688       -6.59680882798968       -2.38293252794011     
**************************************************
     Configuration num.    186
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.720439929922553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98005964211291       4.348657213561197E-002 -5.495898199845573E-002
  5.126824182779532E-002   7.98619619200911       9.839513499828637E-002
 -3.715931701452272E-002 -4.248015378602699E-002   7.90558923557704     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47945392681124       0.638922885044208        4.75015388503830     
   3.64044334319275       0.674114119044963        4.74370242059783     
   7.67436286605937        4.64103057148882        4.88340814162655     
   7.37695529261212       0.406797278891981       0.851674844368967     
   3.71698479996656        4.83555014803359        4.86284051331048     
   3.22319618522866       0.343126372294062       0.924622693508330     
   7.40283524779051        4.36236706085495       0.863049987987353     
   3.42724136484559        4.13993118341746       0.868022694780614     
   1.47675362298020        2.43181158076752        6.71953635043657     
   5.48492415268476        2.57885633701635        6.71854891001397     
   1.58502485779041        6.49714673574800        6.86872116765492     
   5.52369736046375        6.50257595947737        6.86861937967756     
   1.41140783739736        2.50571356672630        2.91512333562396     
   5.46038075145179        2.57019022905355        2.83644189045442     
   1.47885383018033        6.49215908386674        2.94116390269199     
   5.48699571772279        6.57644832759628        2.88707381636873     
   1.48318716274873        2.03583218762507        4.87052047416653     
   1.06146359242279       0.338002663508512        7.21541378443255     
   7.36765449522532        2.91121147353572        6.38525201710214     
   5.01032354346307        2.75298287765577        4.88245498043062     
   5.82067588290885       0.494691892103420        6.50765176749887     
   3.39579095930899        2.22053809939692        7.18394556209053     
   1.01459974770367        6.82468959140029        4.96576919080477     
   1.93276942132715        4.62476626035289        6.42041645300134     
   7.49110910168674        6.09436753157718        7.10760665061144     
   5.88259265137322        6.36897486860904        4.75147638478318     
   5.07748185896768        4.62223566985710        7.14882967750233     
   3.63561758617084        6.93419901776771        6.39367767265118     
   1.19046974388404        2.81933839068297       0.800134771313489     
   1.00136613147379       0.541083833157547        2.52176266148624     
   7.47587680597738        2.91630454399691        3.05228662663123     
   5.91014708383599        2.39097354074751       0.801569374357482     
   5.72574174459244       0.636096192454581        3.09976405448740     
   3.48480497599685        2.09042443127274        2.56035665416150     
   2.11649248621987        6.33234921543781       0.831778854757623     
   1.73238418174651        4.34319580366185        3.20864945068801     
   7.51942796236546        6.16599632443075        2.57176595569751     
   5.28711793354912        7.09845030953354       0.951685338385968     
   5.17384407471945        4.53013321071915        2.58238165103571     
   3.46850581362804        6.78244541667508        3.25396769514480     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.452290835121     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.175729384036397      -3.147729406236905E-002  0.460742899625397     
 -3.715895592246293E-002  0.106095185805839       0.426042031880976     
  0.378541643115215       0.873458505146253      -0.804925233360527     
  -1.14661726676587       0.100031333746526      -0.709126921315072     
 -0.513026828606635      -0.169040221410581      -4.151171767859092E-002
  0.543610609782790       0.589511144410622      -0.698196866064853     
 -0.525244960451571       0.405155744764140       0.209360858505905     
 -0.478140534895600       0.701130692051750       0.121163681099640     
 -0.754300790231489       0.318100641401554        1.34379325408402     
 -0.634898475885873      -0.961661839655882        1.40225399394985     
 -0.726486796437323       6.007893287781144E-002 -0.461256779344526     
  0.285322794713070        1.10012363818678       5.093472212915016E-002
  0.246596386817262      -0.676772332432127      -0.659747547056473     
  0.405392951884200      -3.982405733257047E-002 -0.150930431289146     
 -0.127671159398405      -0.446129061199893      -0.105084865737122     
  0.713877088635122       1.280887647222499E-002 -0.927422456126127     
   1.04408264792651      -0.216706259675081       0.100808393775443     
  0.646989006919262       0.417895407441623      -0.466286900506521     
   1.04799069573273      -0.284188003518187       0.332525970873715     
  5.516872967685944E-002  0.334582527321692       0.181631480218981     
 -6.044442759985273E-002  0.292436857829762      -0.335377178053087     
  0.411740348515991      -0.228477926153219      -0.473832952522290     
  0.854279435417713      -0.793248587315914       5.655232070778130E-002
 -0.304028596926070      -0.303980364215113       0.160630487182418     
 -0.526518943742127      -0.115014672547544       0.321976402156321     
 -0.391009477710912      -0.799403781975263      -4.962819884187198E-002
  0.149025003594823      -0.451350322204633      -0.419419042032527     
 -0.357374519689019      -0.413296546115210       0.133305524773968     
  0.591291097513833       0.101562316463660      -0.468259109060610     
   1.08968424300681       0.319204145668514       0.601992529074589     
 -0.739354808912131      -0.132099367877954       0.389543673998313     
 -0.288524877242329       0.347059887589784       -1.02401086842426     
 -6.285767011691068E-002 -0.117292093794499       9.320656542664628E-002
 -0.642700343252296       0.602406032157393       5.744066819806910E-002
 -0.418066857903760       -1.20489144969228       0.371887638495114     
  0.601001140910575        1.02342153724925       0.172134884284215     
 -5.123079713497679E-002  0.349278610184337      -0.377608556564455     
  0.131513952159985      -0.720587173927975        1.07525173351661     
 -0.235233091761360      -0.144029385051831       3.764591317186636E-002
 -2.700138132772638E-003  0.205727572274152       8.294119634785259E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.79229378316626        10.7898878461154        12.8667284690194     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.78521063188062       -6.51178591773790       -1.80958275476657     
**************************************************
     Configuration num.    187
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.720439929922553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97760007063284       4.157013664390406E-002 -5.908081635434347E-002
  5.120089190190540E-002   7.98139188597862       0.106160941781842     
 -3.713939302968616E-002 -4.245737688892854E-002   7.90135043753841     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47644420903232       0.641385893504635        4.73650644933367     
   3.64609863726513       0.668997778311983        4.73688233927060     
   7.67256812975633        4.63850368500725        4.87426614226379     
   7.38500958746579       0.391829669197070       0.839480883987425     
   3.71516221894781        4.83382619791721        4.86735503947589     
   3.21606034140160       0.343302935131356       0.916912969263981     
   7.40413255932840        4.35813044698498       0.858662969918289     
   3.42823582429924        4.14110923669956       0.865595629496114     
   1.47867834592061        2.44069917217064        6.72520683522134     
   5.47647364197197        2.58163724630828        6.72640373338340     
   1.59592214914246        6.48868638466118        6.87076291077226     
   5.52449125232155        6.49426887933668        6.87118294256209     
   1.41605458271700        2.49874307563324        2.91782041490664     
   5.47190925086480        2.57245519724213        2.82651111714767     
   1.48901318684586        6.48029277751641        2.93512636619078     
   5.49817349054124        6.55980960257485        2.88442008777576     
   1.46353829504022        2.00614779685610        4.88232877398644     
   1.06652639893094       0.312959866145129        7.20768582568399     
   7.35392136256609        2.87360531416474        6.37341935809851     
   5.00490283752693        2.76866672804451        4.86883440322685     
   5.80262288991034       0.483105532923631        6.50218844189141     
   3.39675285961077        2.22825235710292        7.18874045719155     
  0.991402919007069        6.81334306854698        4.98752544345645     
   1.95442713670202        4.62345658094263        6.42085430509719     
   7.45976599177015        6.06161476132234        7.11842574431521     
   5.89032177130831        6.35539216925429        4.74478268169675     
   5.09257369717167        4.60246992823261        7.13003496165924     
   3.62286586620243        6.91156662642566        6.40868004754319     
   1.15298397227710        2.81376480117484       0.817706480120183     
  0.994232393574456       0.556067611023459        2.52355490445764     
   7.50111837626062        2.89692753011547        3.02840241044660     
   5.91202150512954        2.40553538119437       0.812253953528203     
   5.72010279640810       0.597887020705478        3.07681546556167     
   3.49418687628139        2.09860558697689        2.51650601525902     
   2.09804162228716        6.33934508263543       0.851966587147308     
   1.72612441237177        4.35796256912885        3.19398107637179     
   7.54773964541431        6.19780078421839        2.56361522342478     
   5.30001824632801        7.11652229018669       0.955631059330272     
   5.15248475139090        4.52565559048994        2.59502456628161     
   3.44666541112972        6.80939155719833        3.26617853990861     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.355072202503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.279930023071185      -0.105781069104805       0.493786687503730     
 -2.091117968614815E-002  0.125184359799586       0.473692957824709     
  0.330115600447476       0.773400542867580      -0.647862422227950     
  -1.20016243954095       0.238012645765634      -0.661341304390033     
 -0.419640694761567      -0.152762359173296      -0.133301822563662     
  0.679501444673230       0.602419117403551      -0.668252035164699     
 -0.541209135767202       0.427326030916816       0.241952829538537     
 -0.492614100352808       0.640130325853082       0.159304231814569     
 -0.890426392988433       0.161121904484484        1.28968554724705     
 -0.609848511655308       -1.04775734685721        1.16637975541293     
 -0.900203270364449       4.691079975854984E-002 -0.441841476953640     
  0.145418566543446        1.01470639248153       1.730627775242682E-002
  0.340912692170889      -0.539122818373715      -0.717266629165875     
  0.286214334960386      -0.325818176715450      -8.087713417398573E-002
 -0.224502657493458      -0.236329345481395       3.696844793272547E-002
  0.545267384687983       0.255907686426908      -0.956803106755840     
   1.27003913554739      -2.219669666681721E-002 -0.128982081642608     
  0.628237800670365       0.627015191986677      -0.432654018436700     
   1.17360889228394      -8.697301739241552E-002  0.258817717687663     
  0.100250235759986       0.128891603480507       0.302613100615616     
 -3.874072780708646E-002  0.413409113882723      -0.405979216353072     
  0.382511198208575      -0.243219198592258      -0.472796871003800     
  0.936687538316532      -0.882599477910362      -0.199800820765261     
 -0.469427937417710      -0.413888498377262       0.233686428541258     
 -0.274306118818194       6.022085514954884E-003  0.199285898668490     
 -0.434710572945457      -0.821046706465853      -6.327738896981771E-005
  9.303024229145248E-003 -0.324861784852960      -0.294952215026582     
 -0.122396331653216      -0.287628369149311       3.889298959428983E-002
  0.892341950146287       3.442746137565742E-002 -0.654945566952786     
   1.21083301213098       0.118258422780015       0.643973771199274     
  -1.01451374907514      -7.039584307231778E-003  0.596740007469809     
 -0.297720150790345       0.251553784345904       -1.16419006446167     
 -5.894273452929937E-002  0.222108934192924       0.224815274678061     
 -0.794581106662018       0.616401956363547       0.303867768048046     
 -0.352583363152010       -1.34638124625921       0.393911999132421     
  0.642873789599950       0.826740503939827       0.283905382441668     
 -0.103133196985995       0.113543991305179      -0.357445697624753     
  5.480538064696884E-003 -0.949250552891022        1.05063838029519     
 -4.785869301276289E-002  0.133453927879873      -2.681814899111451E-002
  3.244477986974113E-003  2.425205681832991E-002  5.132089242096403E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6848741137800        13.8642122201899        15.8298507937609     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.62333839266881       -6.32567986310498       -1.54177309966882     
**************************************************
     Configuration num.    188
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.720439929922553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97569854560629       4.065153330603744E-002 -6.425174943512785E-002
  5.114799018564865E-002   7.97780399394373       0.112518695384957     
 -3.712225853338238E-002 -4.243778890677877E-002   7.89770509902162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47300729080097       0.644460165098172        4.72235935325262     
   3.65202772989415       0.665659276379816        4.72998013888578     
   7.67104297477423        4.63847444018914        4.86215917255390     
   7.39060220094173       0.378340577055397       0.825760512508791     
   3.71304694543809        4.83326392967019        4.86993936370297     
   3.21029717640460       0.345244694639040       0.907424167933576     
   7.40434308204230        4.35680695721353       0.853098932622950     
   3.42874444032541        4.14443776002816       0.863187556101051     
   1.47776124947432        2.45126456640866        6.73726708689711     
   5.46591046682436        2.58067251072063        6.74047752568965     
   1.60244738607224        6.48186241499932        6.86956799762074     
   5.52705068900019        6.49217081263200        6.87176011828974     
   1.42268425680008        2.48985441005479        2.91696546413469     
   5.48367589437645        2.57435371798555        2.81603967196231     
   1.49849183298294        6.46809287254489        2.92814203946400     
   5.51194314994005        6.54551589415539        2.87607067732325     
   1.46005778154744        1.97746388119913        4.88601676315837     
   1.08040567773017       0.299336815911059        7.19447387013033     
   7.35583607467403        2.83614569769124        6.36382468644535     
   4.99770072487488        2.78735806435216        4.84740702160048     
   5.78627775508955       0.471808409376635        6.49070225130372     
   3.40688580258390        2.23450246174211        7.18501525968232     
  0.979897909871365        6.79087526733843        5.00822187930917     
   1.97079933665492        4.61705071180161        6.42509845614246     
   7.42942279740062        6.03254629239907        7.13052566100996     
   5.89081738164641        6.33266440800667        4.74275605749796     
   5.11078977193979        4.58073564102114        7.10643556036375     
   3.60828851828872        6.88481383916336        6.42436676061408     
   1.13063292276943        2.80886194313616       0.827709154168546     
   1.00366807874934       0.574773107116186        2.53134139739284     
   7.51278386082545        2.88036859998611        3.01372054872615     
   5.90952453189801        2.42229363530099       0.816556869492568     
   5.71585532974100       0.565095516415605        3.05586140445609     
   3.49222657588682        2.11489992286835        2.47453792859398     
   2.07443283966078        6.32838984652715       0.874425573766629     
   1.72795216532725        4.38264772537957        3.18227912946675     
   7.57979779159224        6.23056258803355        2.54747846616462     
   5.31321234295511        7.12578913459213       0.967988848120991     
   5.13219647285183        4.52447536327733        2.60412870829461     
   3.41764438621677        6.83766366705331        3.27630991392770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.384653466397     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.244836745394139      -0.180271313760200       0.511058567528594     
 -4.695556821733463E-002  0.153747737447761       0.519778436597197     
  0.273707036944138       0.622675972546503      -0.478027973670937     
  -1.09728377890373       0.362401870381794      -0.567933321418825     
 -0.339492014138984      -0.153024739382837      -0.228361972697469     
  0.734061270400516       0.515706006217162      -0.601886298319311     
 -0.517419102010490       0.431981201816587       0.292545240459404     
 -0.483418945632022       0.618831318299033       0.175879351191503     
 -0.896684358965081      -9.442298667427879E-003  0.967574952462119     
 -0.468432057301218       -1.03930992832441       0.714330806727552     
 -0.953102289769789      -7.407875813714622E-002 -0.326217144282986     
 -8.374968079951453E-002  0.762765874412981      -1.716851479510274E-002
  0.413357450301260      -0.242261906452336      -0.688070850972026     
  9.861511901814382E-002 -0.472276188541160       5.394060943961147E-003
 -0.243774081416229      -1.856058476471519E-002  0.154864837181968     
  0.330723353745095       0.384826300906684      -0.829589179352700     
   1.37763125324317       0.172639388879389      -0.197314054888487     
  0.529971705903711       0.709363625487363      -0.313754371461000     
   1.12409131190144       7.031032794778470E-002  0.215665979116982     
  0.184241817536008      -0.120273777506634       0.556781680127490     
 -5.105553094078142E-003  0.557826371667005      -0.406768816236081     
  0.249811857549114      -0.276365356948578      -0.421250121533409     
  0.860428022022370      -0.824792656665236      -0.422265657348752     
 -0.628741711730065      -0.456672953534708       0.301842915480111     
  1.939284760508815E-002  0.199777945226563       7.001841725345166E-002
 -0.423524978678654      -0.762834420721827      -3.003809526128987E-002
 -0.104862416413387      -0.147499901786999      -0.144608272460834     
  0.125893803958665      -0.119689161541432      -7.839856798713275E-003
   1.06179829882235      -1.598016194045106E-002 -0.684837315286698     
   1.13768538431506      -0.118131051741166       0.524612875481504     
  -1.14761203896249       8.508007995114247E-002  0.720459830437372     
 -0.271630155671546       0.100888340401349       -1.25886722670408     
 -3.487496054193456E-002  0.444879244257514       0.347981475848622     
 -0.746065333454718       0.561177912111660       0.479896376454423     
 -0.259623328389292       -1.24694663860013       0.288438696243507     
  0.582999076799091       0.429503565034185       0.347940932234254     
 -0.210321598675222      -9.328108621131101E-002 -0.309565677659457     
 -0.118342977429366       -1.07843560940892       0.851788371907673     
  0.128447866684947       0.389964936630778      -0.116813850118440     
  9.168507676201861E-002 -0.122186916764536       1.055751580410937E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4339694019877        15.0964850847450        16.5968427982134     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.73452427741591       -6.44763416348773       -1.54137961178698     
**************************************************
     Configuration num.    189
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.720439929922553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97413105078868       4.117859361187211E-002 -6.901273185159026E-002
  5.110311895124422E-002   7.97440451562795       0.117416800384368     
 -3.710777456701719E-002 -4.242123098353690E-002   7.89462365679389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46935629829300       0.648235274638963        4.70941589406412     
   3.65815751043751       0.663304566442822        4.72417730918171     
   7.67001294823946        4.64058073473038        4.85006881807168     
   7.39525296363992       0.366950956595115       0.811689273275122     
   3.71020309688010        4.83325114649699        4.87108197639080     
   3.20618552146474       0.349116735960395       0.897329445254052     
   7.40385080203317        4.35871091117153       0.847738221410145     
   3.42870291085642        4.15001221713222       0.860843759164633     
   1.47387396175353        2.46282425978850        6.75354787222802     
   5.45356169970602        2.57630874893501        6.75797891923446     
   1.60435485267039        6.47422162679246        6.86637914765923     
   5.53052720669902        6.49558675041980        6.87175869502638     
   1.43051368595497        2.48073178572574        2.91237630783588     
   5.49492470699430        2.57506165768021        2.80566526250917     
   1.50799261538005        6.45574471468262        2.92014180355039     
   5.52758474429983        6.53394032771710        2.86408875769948     
   1.47418969973700        1.95108843802894        4.88428248761386     
   1.10219542175619       0.299056215688563        7.17635602840995     
   7.37184586211474        2.80179671202660        6.35894629088859     
   4.99264119493492        2.80655379229414        4.82229844664890     
   5.77042607212188       0.462967827484428        6.47851269406638     
   3.42648947802487        2.23833384016684        7.17534832712172     
  0.980381690319173        6.75533951716173        5.02526701211428     
   1.97786844142922        4.60460870463352        6.43266647587988     
   7.39934490715851        6.00924281875902        7.14337241374368     
   5.88435215655122        6.30082159149530        4.74419767248126     
   5.12724221919204        4.55920455250094        7.08034235895019     
   3.59501343159928        6.85861275123927        6.44082723194834     
   1.12479305213083        2.80479083558602       0.829630398060585     
   1.02770910678772       0.593527997457979        2.54353574578600     
   7.50720150481537        2.86831970092086        3.00936703780214     
   5.90305188992106        2.44006150307372       0.815469899078841     
   5.71116035923632       0.538839300669549        3.03873141372325     
   3.48060821055381        2.13923263382986        2.43904641138400     
   2.04874072463591        6.30243244247626       0.898386712909484     
   1.73974741816407        4.41411458748631        3.17564343903002     
   7.61372932716427        6.26129132686647        2.52548945829947     
   5.32541687521871        7.12454653909619       0.987996889199905     
   5.11452506249310        4.53163101582354        2.60709517542249     
   3.38541311951352        6.86562468314983        3.28350435810189     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.506579676185     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103355381337798      -0.261833753738780       0.515489666337080     
 -8.166744188714913E-002  0.179096019152467       0.546293352963908     
  0.190224907699809       0.450513189074913      -0.315930546703021     
 -0.934447196859141       0.460743790769147      -0.453295487386235     
 -0.256534273905309      -0.154990551183889      -0.323671360206857     
  0.762438623588839       0.359851304082470      -0.508417142185829     
 -0.484194087779302       0.402385078144258       0.355979118545339     
 -0.424235686185896       0.635549671898069       0.185586402257496     
 -0.759369096644725      -0.204615438133534       0.499933416240938     
 -0.222116887239850      -0.945227480577501       0.194435073566221     
 -0.902562826015535      -0.219393622295950      -0.132671227257397     
 -0.384578584011899       0.397815317611951      -6.311901714913415E-002
  0.430607645047574       0.120712935030861      -0.555528479637390     
 -0.137128100319044      -0.484307511420333       8.075441215154998E-002
 -0.198186873442367       0.213620031626079       0.258798574952013     
  8.856741084438592E-002  0.390134586692872      -0.574178301514530     
   1.32158025751063       0.355997064566440      -0.214368214015289     
  0.380539187208745       0.631178390986997      -0.143179265651630     
  0.927105755243388       0.181941410117766       0.189962024259972     
  0.271056260829477      -0.370107376097004       0.843822178025982     
  7.308333175002167E-002  0.720020618429600      -0.377251265705734     
 -5.687244553990232E-003 -0.315288270058228      -0.336718508603615     
  0.642612761074407      -0.606358406344949      -0.635022808546061     
 -0.741198724961513      -0.435173180610119       0.356563543645123     
  0.328655987179346       0.436524407413001      -4.649226451630602E-002
 -0.359325629836656      -0.623349490603812      -5.575621516069427E-002
 -0.176061565683876       3.568533762752152E-002  1.257714497315895E-002
  0.366624350562037       3.532626329733687E-002 -5.767913720505396E-003
   1.07652146089139      -3.722449863691738E-002 -0.521605555929373     
  0.903344026449877      -0.326952887066270       0.297057505742853     
  -1.14083353824961       0.121196151277631       0.744407488912820     
 -0.209121556519237      -7.850000134240670E-002  -1.29826804535031     
  3.060110344156413E-002  0.502964307367330       0.466837963146909     
 -0.460558357438807       0.448092878648865       0.572888212459630     
 -0.160651606456977      -0.961324694950098       8.863456325807779E-002
  0.425652037809251      -0.128097204484244       0.368396348336162     
 -0.341321567910296      -0.254539106175082      -0.242714680877554     
 -0.225649316410999       -1.07906328622258       0.455804358381883     
  0.272383715393173       0.618276665606474      -0.213500302486618     
  0.211209498035907      -0.218992164524481      -5.751411431955004E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.0844274539445        15.1270627758624        15.6276299876491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.74287061645395       -7.13312158436626       -1.76605376953754     
**************************************************
     Configuration num.    190
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.720439929922553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97329674944729       4.318194908139090E-002 -7.429800115143076E-002
  5.106121737126224E-002   7.97135823386633       0.122168735277196     
 -3.709445870762022E-002 -4.240600842831492E-002   7.89179072758019     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46593843146808       0.653002306369281        4.69716257261643     
   3.66396285256419       0.661844612005954        4.71876161277108     
   7.66992498450379        4.64482771305110        4.83724801157600     
   7.39821675921787       0.357841172071067       0.796910502991060     
   3.70814461789810        4.83336496906726        4.87085796858748     
   3.20404898771953       0.354013990008069       0.886557233091942     
   7.40268665696204        4.36290012466687       0.843294896408343     
   3.42834568361559        4.15792695968876       0.858160935350135     
   1.46704000047793        2.47439806111485        6.77165893227544     
   5.44075999605288        2.56993208514762        6.77539733215846     
   1.60242909428629        6.46513940648925        6.86435717267810     
   5.53419019603666        6.50305491348128        6.87130403272566     
   1.43949366127844        2.47349271221132        2.90585588829615     
   5.50452344053494        2.57455189144502        2.79453430124427     
   1.51660632872937        6.44443162947795        2.91248359959376     
   5.54445057390485        6.52445761313677        2.84942696544217     
   1.50484546130789        1.92807081990269        4.87864381064051     
   1.12879518040533       0.312595978617449        7.15718656681270     
   7.39983404555143        2.77035242779394        6.35929402861169     
   4.99323608953356        2.82226447282583        4.79665845424979     
   5.75693685187009       0.458795227646958        6.46299851461463     
   3.45092650709358        2.23793766920399        7.16143737471096     
  0.990190148765796        6.71073356528178        5.03694828853735     
   1.97536992870057        4.58591899430515        6.44493616000913     
   7.37462938206971        5.99412908700162        7.15354577095960     
   5.87426795448588        6.26069088561043        4.74549876328399     
   5.14079040023651        4.54224896856863        7.05364724045638     
   3.58612633777310        6.83577453860191        6.45818450670547     
   1.13475345485724        2.80247925951249       0.823380069419847     
   1.06557990701049       0.605743175450121        2.55767628311803     
   7.48638672481394        2.86215162427377        3.01524793703928     
   5.89374466825777        2.45470957201255       0.810470235823613     
   5.70832662164009       0.518279305669073        3.02621527758497     
   3.46277968004645        2.17255594879852        2.41105147355729     
   2.02234587169255        6.26205830633319       0.918206691074055     
   1.75724765930554        4.44592260046562        3.17185230239011     
   7.64419703147570        6.28770714489797        2.49660310114782     
   5.33623031628202        7.11025659954932        1.01153543843589     
   5.10005451991243        4.54832753459762        2.60233456896729     
   3.35112106364928        6.89021872868756        3.28848048764534     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.631660270141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.120080908509324      -0.297901776914397       0.518300277473866     
 -0.127806655765858       0.191361485322606       0.570292042661698     
  9.773788126474119E-002  0.262747053404476      -0.132687250639189     
 -0.741480304709286       0.514294822745998      -0.333222785398942     
 -0.194676213995068      -0.168894138700837      -0.392613410489994     
  0.752106991138322       0.194177381579799      -0.397933779748582     
 -0.418086332877804       0.362990014700434       0.366938268522763     
 -0.343445855865373       0.678896547030053       0.190491695592336     
 -0.498243245017552      -0.419086060208881      -4.496544034787115E-002
  7.822852008729167E-002 -0.798843351116598      -0.319925502789378     
 -0.799266842542434      -0.325352640398247       5.889985756312002E-002
 -0.691947264231373      -1.735314210867618E-002 -0.122536117631907     
  0.399639553400649       0.426529990935590      -0.357756066983487     
 -0.359378282279201      -0.409508773485713       0.123003716249272     
 -0.137640950648521       0.440142075650547       0.327752514600376     
 -0.140823247904814       0.304279622747275      -0.185189714002009     
   1.10719375816745       0.520263336331385      -0.193406730414431     
  0.227148636766972       0.370487958026710       3.870514589504508E-002
  0.649135395903921       0.282396991725172       0.148753893691427     
  0.339437307138862      -0.569217573531668        1.02419519591454     
  0.178203706985269       0.854855885290044      -0.316049034201656     
 -0.342933247256150      -0.349849542777723      -0.230229104737687     
  0.363974221203463      -0.291657924585449      -0.816468409649356     
 -0.773859684089410      -0.347651715557826       0.358206988638620     
  0.613054838807371       0.651654982435598      -0.125549129019751     
 -0.277539821560217      -0.417557571421743      -0.144254154050574     
 -0.205214926207853       0.145576265272511       0.159825317026165     
  0.535515641411993       0.162293428111694       7.891100829144147E-003
  0.934834980721379      -2.561231044392035E-002 -0.187830519534650     
  0.560907874173447      -0.471655960279321       1.054952646270761E-002
  -1.08981870095969       8.947187603072101E-002  0.660898851783645     
 -0.124771995128494      -0.243227404326285       -1.18685727685891     
  0.110096376137116       0.364663701902882       0.560137600955016     
  7.764603132550599E-002  0.278033510187770       0.605216675492358     
 -5.366906553364207E-002 -0.546169292646655      -0.117677471035984     
  0.219875316737927      -0.689222613963082       0.373205810515215     
 -0.514660269374955      -0.371703326215543      -0.151000110195941     
 -0.327266184866525      -0.922876956292806      -1.261626168616911E-002
  0.355587033439074       0.858288872578842      -0.300459596284548     
  0.433613130116697      -0.274624235603823      -1.188395122666862E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.9986551440370        16.7742064563934        14.1676335017535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.71165351139239       -8.31944330924274       -1.86061176266876     
**************************************************
     Configuration num.    191
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717676797784349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97239503020165       4.726466620908750E-002 -8.313964093784401E-002
  5.100344288898920E-002   7.96696615499548       0.128454466861433     
 -3.707908461287263E-002 -4.238843291934626E-002   7.88851991186732     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45988918825480       0.660676624952622        4.67963427390556     
   3.67262125254936       0.661594659806837        4.71216413970651     
   7.67038431581699        4.65219229058371        4.81603053332802     
   7.39977037483744       0.344865176788772       0.771893513430171     
   3.70445009010132        4.83408369943662        4.86741742770117     
   3.20362234205225       0.363458216534046       0.868750775277576     
   7.40151448070940        4.37129195616442       0.837804916789449     
   3.42591249979617        4.17343417351609       0.854524974754880     
   1.45076885872163        2.48836091790774        6.80088110081401     
   5.42219508625906        2.55572862977798        6.79784570434540     
   1.59031295548644        6.44844013445307        6.86310203403630     
   5.53308411054082        6.51655871033990        6.87150375674383     
   1.45693956870152        2.46606079849650        2.89188412753017     
   5.51503208766656        2.57116329617147        2.77856934011573     
   1.52820249902173        6.43119172539004        2.90356600537690     
   5.57161277445660        6.51117825222214        2.82636520218699     
   1.57838860093055        1.90723341887000        4.87302009520894     
   1.17915712499050       0.348735976675705        7.13076290185146     
   7.45404378323764        2.73071039193092        6.36684172910657     
   5.00507922471622        2.82751698327776        4.75920304015267     
   5.74252567384323       0.465405760718967        6.43148273797544     
   3.48866647588390        2.22958497948092        7.13617978438184     
   1.01573569119534        6.63000066912066        5.03822242387071     
   1.94739217706632        4.54701643918758        6.47422417364541     
   7.35567591270035        5.99119572008347        7.16566683668603     
   5.85289945253885        6.18745438578534        4.74088492645151     
   5.14997078528347        4.52529920351863        7.01626772423743     
   3.58495061428954        6.80587434847260        6.48267769936495     
   1.18327746115914        2.79947580108177       0.804385535797528     
   1.13895145101161       0.603536475856676        2.58014554032881     
   7.43741540673096        2.85600005491512        3.04402936994224     
   5.87648541719374        2.47349620101302       0.798498188336802     
   5.70396339488872       0.501002333411414        3.02298250043207     
   3.42884422554053        2.23301079774679        2.38348793345243     
   1.97763187447519        6.18232450204988       0.936722526453034     
   1.79238628296886        4.47592968884289        3.17128326353544     
   7.67172781137233        6.31476464226869        2.44042777438273     
   5.33996286533591        7.06406614069893        1.04072894177533     
   5.08819513707050        4.59718784393300        2.58224205981838     
   3.30678386261579        6.92618879238765        3.29652727697630     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.660680484594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.580035790537174      -0.224220809842599       0.531549785597054     
 -0.245204000991756       0.238223631055307       0.623425205165809     
  1.721450145128530E-002 -9.966423855307761E-002  0.146551801776256     
 -0.405996059836382       0.516538379234512      -0.190842327356885     
 -0.206497674885175      -0.269558299078418      -0.382023436432391     
  0.650813818421751       4.234854915481719E-002 -0.200755434604413     
 -0.198983633146727       0.282467331562213       0.275418056215494     
 -0.243444581186957       0.719137622868248       0.106160397442624     
  0.115138071056249      -0.768660207619722      -0.946965822530496     
  0.511264485077565      -0.484412875364001       -1.02397225854030     
 -0.543023270323439      -0.433138141077156       0.301200660560163     
 -0.948688103524107      -0.579789957975888      -0.232355605623466     
  0.269471866904734       0.721716948155564       1.456660486573246E-002
 -0.832850997466960      -9.941537302872247E-002  0.193322804986997     
 -0.143729250356357       0.685102461232860       0.355594911911615     
 -0.436853609945153       0.178124083704210       0.528265705354265     
  0.509026971053736       0.677784235506055       2.261924969079268E-002
 -5.938331497023832E-002 -0.197534938914041       0.305493703945100     
  0.107531230818450       0.395198895227526       7.668009981020416E-002
  0.404650466358373      -0.666019569624267       0.977429706027271     
  0.359800554855122       0.796488236858313      -0.145587512569128     
 -0.870153160349332      -0.383552330730132      -2.614854632741668E-002
 -3.314649738084952E-002  0.268715764785577      -0.934555400177477     
 -0.631245787528636      -0.108547056748547       0.222054300373073     
  0.826955290565317       0.891600935991978      -0.187605742596423     
 -0.118561914408917       6.530910208826172E-004 -0.310577640054137     
 -0.137031308657117       0.248845694992567       0.330416753296664     
  0.541534583632542       0.271478179706136       2.528508077660266E-002
  0.388322510216262       8.685121937365399E-002  0.339841827682484     
 -0.104227269556542      -0.612521887042975      -0.461624174075462     
 -0.417100861061347       4.921623037562492E-003  0.375845625925602     
  3.468200962990456E-002 -0.472465737723182      -0.634677706973894     
  0.242809633887231       0.182284048526306       0.523269243721075     
  0.824491930700623      -0.118063692860024       0.530762406201728     
  0.105095144833763       0.156044412535113      -0.395049691475708     
 -0.108799211498237       -1.15718857382183       0.347486068408731     
 -0.717700956502018      -0.455559975539219       6.249294140018199E-002
 -0.394163378352213      -0.430498148528314      -0.680447080961242     
  0.446349280414630       0.622356298957551      -0.351423891599612     
  0.866803679056783      -0.434575970446284      -7.798282109335405E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.4741783324842        20.0121216084591        13.0162377539412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14970696278252       -9.98253708237246       0.671310285054835     
**************************************************
     Configuration num.    192
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717676797784349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97285744194825       5.021550383513020E-002 -8.824572320541946E-002
  5.097989284724751E-002   7.96506900987655       0.130868327251479     
 -3.707522874238594E-002 -4.238402492736588E-002   7.88769958117550     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45852125891734       0.665397964275710        4.67035829058013     
   3.67788020980021       0.662262797644659        4.71028556509607     
   7.67163484047067        4.65758897117023        4.80235474041502     
   7.40052370560316       0.338286008277560       0.755941013131939     
   3.70198877787035        4.83484531282508        4.86362952986787     
   3.20483552383799       0.368841365048366       0.857381603484975     
   7.40023023570229        4.37822495962085       0.834217317137841     
   3.42361591760081        4.18580048246940       0.850867973350676     
   1.44160337514107        2.49254499504736        6.81525090243791     
   5.41250495193740        2.54518296774931        6.80668250769275     
   1.57935322728746        6.43674387700838        6.86345222407224     
   5.52901718254977        6.52474384926234        6.87180581293184     
   1.46895652978817        2.46607728640876        2.88195554329067     
   5.51587689013933        2.56975556027951        2.76925958013357     
   1.53415577497722        6.42884672565272        2.89848546588524     
   5.58701691402117        6.50409684008293        2.81510646571058     
   1.63468917588293        1.90430352427495        4.87410706957173     
   1.21292978940771       0.373033790154549        7.11964478628135     
   7.48705716589833        2.71281930580205        6.37321411925587     
   5.02083160273030        2.82139515100348        4.73858733774151     
   5.74039298184872       0.479082075067549        6.41162087830529     
   3.50428085134174        2.21668927568456        7.12116844380096     
   1.03551532019052        6.58134683740227        5.02306948910536     
   1.91898546053733        4.52129971684236        6.49651987416492     
   7.35867036038513        6.00671661057988        7.16790923969013     
   5.83802818915762        6.14390683178844        4.73323115424641     
   5.15377945112028        4.52115335509954        7.00044456828018     
   3.59368707547800        6.79334021890451        6.49696031151650     
   1.22248011264761        2.79861861791515       0.791963557877126     
   1.18405106814316       0.587989677546300        2.59133692807992     
   7.40821499387245        2.85593441522662        3.07292057971825     
   5.86568731633949        2.47768548788288       0.795617867056102     
   5.70504615726289       0.498748869092759        3.03404870179969     
   3.41444995901201        2.27080018046804        2.37883183032692     
   1.95097028002587        6.13317028181566       0.935876057121353     
   1.81275949866945        4.47854276163854        3.17708547189395     
   7.67113806636333        6.32077427140852        2.40230546342553     
   5.33498659468784        7.02400062696228        1.04092126131869     
   5.09353053933152        4.63916400101389        2.56263720369745     
   3.29606985606461        6.94400649175661        3.29814173070861     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.575066816215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.798206474695999      -0.101100332716568       0.529638424220732     
 -0.278201245803518       0.278901774886470       0.643725711817956     
 -3.519179937782198E-002 -0.341494901715093       0.289633488109951     
 -0.280991470665590       0.467464808040344      -0.135606703069605     
 -0.207740552949286      -0.380248592855734      -0.349895562272655     
  0.613599458792487       2.206768064145963E-002 -8.376491305325311E-002
 -8.488022688612881E-002  0.246813307867222       0.160293484905935     
 -0.144265856785198       0.696045833581014       5.270302193665739E-002
  0.554115152844819      -0.944002838197450       -1.41132202547626     
  0.722663568314198      -0.278485611539115       -1.31234791363607     
 -0.382156723347815      -0.431676401655831       0.325643233875159     
 -0.892250579370609      -0.785422494540781      -0.302292477006739     
  0.158934426684408       0.727038124042332       0.254701360109519     
  -1.09345992428316       8.062957912362326E-002  0.290299929636718     
 -0.210113220586611       0.691135618931888       0.339217560888940     
 -0.583241174701555       0.263688628091927       0.813579118439321     
  6.156169880199752E-002  0.743792057169021       0.158803580305455     
 -0.234598174400793      -0.502573844215556       0.418300342321439     
 -0.264097007687617       0.436884531558389       3.865299806943519E-002
  0.349737959264096      -0.576743469077541       0.914124574303506     
  0.436810968251562       0.601962816060640      -3.719570173493630E-002
  -1.03986861976842      -0.334496817579344       9.487994994906490E-002
 -0.157378551573053       0.568484189513485      -0.847471861502348     
 -0.468780837370459       1.227681474719199E-002  8.829078096488122E-002
  0.777035922655024       0.944563012919996      -0.194441407176268     
 -2.094957863346231E-002  0.246710061095276      -0.307983513847490     
 -7.154354768444696E-002  0.222959078295955       0.382831773991849     
  0.376942293010663       0.269057681591329       8.150904385602405E-003
  3.566609074652384E-003  0.159812993997710       0.611189645939537     
 -0.459165487987824      -0.514695241511892      -0.681326288132793     
  0.104749606478300      -4.825229132006006E-002  0.135543871724886     
  0.149136870567786      -0.546580837013052      -0.351016897075616     
  0.298207505543114       2.386321422251697E-002  0.358898035793091     
   1.18228839594902      -0.355489557109758       0.415100882552145     
  0.157507513606214       0.501525605162170      -0.420126074443550     
 -0.272381741369693       -1.15754261672684       0.271899388420742     
 -0.571947425889255      -0.432202564362234       0.235314767681163     
 -0.381643564044023      -4.582315720624163E-002 -0.856387088910536     
  0.416158709844751       0.159878278554299      -0.346939776968732     
  0.978168801336702      -0.601438168227736      -0.155824165523693     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1696879856085        20.6840577520805        13.0226104583163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.41319685692162       -10.4625364918492        2.59594148975181     
**************************************************
     Configuration num.    193
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717676797784349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97367465585208       5.368628477158530E-002 -9.328902740859277E-002
  5.096418347273309E-002   7.96424462403793       0.133090934149056     
 -3.707118520825604E-002 -4.237940240022506E-002   7.88683932532496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45904354543053       0.670003053693218        4.66183150000633     
   3.68233219617290       0.664551482271926        4.70979827170804     
   7.67371976431677        4.66312343029875        4.78830909203409     
   7.40145788442276       0.334010984716761       0.740388923563737     
   3.69990583345734        4.83591516989550        4.85879291521729     
   3.20687089675575       0.374259140782479       0.846824603165015     
   7.39877092396573        4.38693566764510       0.830272366714320     
   3.42034158951725        4.20037113312058       0.847598197733307     
   1.43605990827303        2.49349388306451        6.82286877726534     
   5.40585970346277        2.53235422718742        6.80969152368597     
   1.56785960500015        6.42380295849925        6.86472208855841     
   5.52217902736779        6.53216856841071        6.87153037257493     
   1.48148988784684        2.47018052246622        2.87268869024645     
   5.51121748153746        2.57027839681106        2.76065249599566     
   1.53994405809045        6.43067153176592        2.89511312016630     
   5.59951922490414        6.50001530585215        2.80741671001137     
   1.68922667866864        1.91142847534266        4.87754354364189     
   1.24390885131645       0.393591981322489        7.11497470792337     
   7.51295457351032        2.70287896085716        6.38041008445916     
   5.04171886784787        2.80980812350992        4.72093664699440     
   5.74362088556921       0.498625841619372        6.39281224126983     
   3.50978394998941        2.20023601491513        7.10746837440303     
   1.05530844516074        6.54110550474036        4.99810232569256     
   1.88428683452381        4.49581982644943        6.51809730558911     
   7.37091329182388        6.03573856069165        7.16349958927233     
   5.82090533090793        6.10745622551278        4.72153902296854     
   5.15830080101389        4.52354763217807        6.98923498863862     
   3.60775133894351        6.78670350655996        6.50830385849485     
   1.25799164325635        2.80075118810081       0.784385954139500     
   1.22202825266372       0.563084536285239        2.59523592384537     
   7.38565487457643        2.85511227705293        3.10509576627770     
   5.85742154239313        2.47616339133813       0.802327181458942     
   5.70974569103749       0.502120800408844        3.05132037997621     
   3.41019554204708        2.30308153340462        2.37968529710711     
   1.92758768431944        6.09155598578395       0.927651883307401     
   1.83218115797960        4.46998416301489        3.18652001409500     
   7.65856007326427        6.32140051326002        2.36446764206044     
   5.32317445356273        6.98390958276118        1.02585340900414     
   5.10747086231164        4.67931974598194        2.53721094578061     
   3.30300132251186        6.95353271308694        3.29645548817877     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.486330505657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.899363360896731       5.372977339815656E-002  0.483432296712349     
 -0.236561956359408       0.317910527639953       0.609817360848009     
 -0.110060635854329      -0.569522017903761       0.371824688784054     
 -0.251464752671426       0.450382254323640      -7.387643812065994E-002
 -0.169465707905160      -0.520429534285822      -0.363353720839940     
  0.615800644005560       2.202552263786180E-002  3.774167754730855E-002
 -7.231328687074379E-002  0.195907210059483       4.457226853050068E-002
 -1.689857884449891E-003  0.627341596344341       3.620917387955801E-002
  0.946194686815565       -1.06085692802904       -1.64498239126508     
  0.798672281143223      -9.244624428499025E-002  -1.52174614277515     
 -0.265846542048440      -0.337160650802798       0.253150273564918     
 -0.658134319222644      -0.863563046328301      -0.358112714774698     
  4.143277779399073E-002  0.582253725562593       0.449891981117202     
  -1.20337533294139       0.213560702616519       0.384578623951726     
 -0.265552413246035       0.590682612438084       0.293004965837378     
 -0.734204873683717       0.486894206362923       0.854717745585915     
 -0.350664371452309       0.770798227422722       0.318259262874416     
 -0.357674467053722      -0.572293224309409       0.435782203813268     
 -0.654514264693862       0.447429866007611       1.504523425996823E-002
  0.231244972905496      -0.408189600206047       0.459164050073328     
  0.438481768736719       0.362125655810709       6.286828542105417E-002
 -0.946060980182214      -0.198779441735805       0.154173099828081     
 -0.194642509302319       0.776208816481745      -0.706931443382484     
 -0.333418014867228      -3.422425000989433E-002 -3.924980486324811E-002
  0.592400027551262       0.921842682879591      -0.187922065625043     
  8.748186902950332E-002  0.440263359637146      -0.176737544722864     
 -9.887150081873190E-003  5.706836364383643E-002  0.390555413956901     
  0.110898416225721       0.233289744601864      -3.262807044251298E-002
 -0.279809500802019       0.176334134945130       0.665004736169136     
 -0.693649865501271      -0.241489212839657      -0.789473018479006     
  0.514563295532939      -5.534738627634192E-002 -7.231431678882531E-002
  0.305534151311357      -0.576288930996541       0.286318922585467     
  0.321344781448508      -0.212110097401014       0.145275297324251     
   1.42534849385038      -0.538672085233809       0.276499376209343     
  0.179436417186031       0.746548766352636      -0.279638092046327     
 -0.415531306223992      -0.985883193800544       0.155693753042025     
 -0.240285983849981      -0.377811303846236       0.432563846704840     
 -0.322590089026155       0.300647841996370      -0.810352560528185     
  0.326651227906097      -0.341611951383891      -0.312401482252392     
  0.907613680082694      -0.767862606616115      -0.238187816005081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.4240966903486        17.7099362743856        14.8289453303164     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.79965868295154       -11.5605623125116        6.35234362169792     
**************************************************
     Configuration num.    194
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717676797784349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97522646060830       5.768430100458097E-002 -9.812868571157365E-002
  5.095126160161852E-002   7.96344296225340       0.134747627071029     
 -3.706625538321821E-002 -4.237376667431395E-002   7.88579051240607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46251151200350       0.675649623538925        4.65399249356598     
   3.68664164218480       0.668318650379327        4.71045489539433     
   7.67688074423112        4.66765726144981        4.77437857739620     
   7.40304254347004       0.331841442204444       0.724996938531012     
   3.69810815516642        4.83590053520634        4.85310303126512     
   3.20960133306417       0.380845685258855       0.837010585498350     
   7.39855394660052        4.39641397108838       0.826993701414343     
   3.41798453431425        4.21633734281491       0.844562276781895     
   1.43483627910801        2.48985280795613        6.82184982167508     
   5.40342645341485        2.51774313815777        6.80633542023210     
   1.55507377310463        6.41013084906947        6.86751953183308     
   5.51397496469188        6.53711251938909        6.86945001496207     
   1.49569535286991        2.47715455814418        2.86401680252754     
   5.50069405289064        2.57272492131959        2.75392218554489     
   1.54494014745914        6.43521208855055        2.89382178162350     
   5.60843570812967        6.49820462395154        2.80295588175275     
   1.73814980565485        1.92562993788831        4.88659644787812     
   1.26942953437719       0.408429949388248        7.11375918013940     
   7.52752891711595        2.69801573078726        6.38860219599127     
   5.06221803581579        2.79360833972226        4.70679757721726     
   5.75265872420067       0.519385615282177        6.37865976141151     
   3.50425314373934        2.18129598871864        7.09476681513113     
   1.07524297121038        6.51009031691581        4.96658219306255     
   1.84396870726804        4.46998788630699        6.53563251316975     
   7.38859576551446        6.07940805431640        7.15273549128737     
   5.80190328046170        6.08036329838788        4.70707361305336     
   5.16158281933078        4.53189403878817        6.98375138397602     
   3.62477406131754        6.78314063778612        6.51731515526717     
   1.28849482601719        2.80477343552072       0.787718685915572     
   1.24892270788723       0.534127466991166        2.58854487151844     
   7.37493031100959        2.85386473643861        3.13521309006561     
   5.85349589993731        2.46656604380843       0.818519104999596     
   5.71925552919986       0.504899526771253        3.07163080301479     
   3.42192689130967        2.32800135142603        2.38494449614445     
   1.90725014288926        6.06035709722072       0.914020085416172     
   1.84482996491958        4.45118558255535        3.19835349628413     
   7.64241992688729        6.31657893512893        2.33217393443806     
   5.30525374083877        6.94808035778210       0.995041631803905     
   5.12741468360703        4.70979773631317        2.50648445799291     
   3.33002346249355        6.95011017800847        3.29112188684790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.487521172028     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.992635260459225       0.218893693431561       0.470840615654287     
 -0.206979575228284       0.332699829882862       0.580157912483046     
 -0.119841193086540      -0.793671595763878       0.458741465083443     
 -0.199348338460234       0.484934769828957      -5.980806799611992E-002
 -0.205977375513926      -0.675869015035695      -0.326758510685306     
  0.588903624159980       6.743228735338742E-002  7.234888315433974E-002
 -4.367259345058632E-002  6.699011011508363E-002 -0.104149021266702     
  8.540599302416725E-002  0.480287602264158      -3.848316956221734E-002
   1.17672119892709       -1.08996511541273       -1.57437514797167     
  0.837362507352363       0.179566631482825       -1.55186626503601     
 -0.156428879671956      -0.198352883380832       7.958866592945391E-002
 -0.314890495670362      -0.857199298458817      -0.403591108679316     
 -6.423114004148792E-002  0.347593019368261       0.598322417147168     
  -1.07637770517737       0.256138268756132       0.505720522064053     
 -0.187628876646725       0.407015730157724       0.227711053227916     
 -0.904325666456719       0.754402292466183       0.627306621072145     
 -0.681920552004320       0.728676884196356       0.249352980407228     
 -0.486303324112185      -0.668841321616702       0.428477562896893     
 -0.634889595118154       0.448291575974808      -4.136689693014676E-002
  9.010413484573920E-002 -0.190725668539304       1.909645338456448E-002
  0.362555572409392       0.257374894039472       0.154899408528218     
  -1.01125893706345      -7.499574474434174E-002  0.235288723244702     
 -0.190955892882759       0.909708218575600      -0.538520580390665     
 -0.160883355770269       5.849893305737056E-002 -0.183649068948007     
  0.259553169734680       0.835071916093040      -0.166273747230061     
  0.193743857287509       0.580265471782832       0.107898241889020     
  5.464653993524485E-002 -0.381136500348641       0.362416473843255     
 -0.148076102451897       0.172251877175580      -7.518043022484043E-002
 -0.496720986726618       0.162406091062897       0.609304333069213     
 -0.782838433194844       0.137223101790060      -0.779131704546015     
  0.728333008695581      -5.782495013137925E-002 -0.244049175983221     
  0.432446935211724      -0.541157572337497       0.695791704857823     
  0.306027113660944      -0.408693312921665      -8.621449748677941E-002
   1.47977884435563      -0.662965714872030       0.169011969981640     
  0.189542889659052       0.872043438088440       4.782693336655882E-003
 -0.500628860945630      -0.717538106304607       2.888355743274892E-002
  7.247526339373569E-002 -0.289724424106463       0.609811981781323     
 -0.195364211417685       0.541190352502047      -0.566536822291671     
  0.260601599898791      -0.779660788516121      -0.221702797418322     
  0.642600744252624      -0.890568923143663      -0.319524498704326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.1095591522200        13.8495371861468        16.0367625994436     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.42244447762275       -13.1588233773007        8.75967706357045     
**************************************************
     Configuration num.    195
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717676797784349E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07407105409421      -1.981675650222059E-002 -2.721487120439431E-002
  5.177440973796599E-002   7.97118844099401      -3.092947176771785E-002
 -3.705618738260445E-002 -4.236225703857432E-002   7.88364856031414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75869999397177       0.639372827223843        4.68489167609288     
   3.73648503968371       0.523641202396659        4.72191262812161     
   7.77393602226737        4.45454500325043        4.61800898065419     
   7.41931427491188       0.268496233359005       0.728405459405991     
   3.61606465666192        4.45136207514191        4.65987927183337     
   3.42328128039677       0.384908108378799       0.767132774548810     
   7.39712060301258        4.30700806752303       0.710661279984994     
   3.47576397122730        4.47885753143794       0.782999204797058     
   1.55393220431190        2.44302467572677        6.64158209615672     
   5.54928372953708        2.41478858832693        6.62345417127558     
   1.59437972045329        6.46910588171874        6.62707899192171     
   5.66956309153903        6.38331255725881        6.62151674466191     
   1.54209891015882        2.49303821560130        2.57944976506955     
   5.52135873072694        2.46914935744785        2.63654839075287     
   1.51114147570415        6.46567302373670        2.62858286739428     
   5.58810300756905        6.42419116649824        2.75909547165368     
   1.80306050112298        2.14464434971850        4.51862967332736     
   1.15691376288306       0.475931802093136        6.99704016586126     
   7.73524970200699        2.95275446565392        6.34612046494053     
   5.16838456912527        2.63916004615797        4.64614369273003     
   5.94671080382729       0.530794981348525        6.31816957669836     
   3.46232372916545        2.14772860366164        6.87032070702402     
   1.07994048932327        6.69415398439659        4.54163195834660     
   1.91890502278256        4.58322180709390        6.30762539346113     
   7.66359687313621        6.16988228766131        6.81109512425061     
   5.81811086680360        5.85666457726388        4.66514855195916     
   5.18799333814025        4.39162675874684        6.95038658960363     
   3.60158497862314        6.90091622672155        6.30563791826894     
   1.23497368883839        3.06868646744636       0.764105876848733     
   1.29901988200497       0.529085790584492        2.33299379149599     
   7.44893785817588        2.65347723241433        2.87130467980474     
   5.87664727896742        2.22981456190720       0.609610734890824     
   5.92469493869157       0.336072847946108        3.08229199979759     
   3.65794019313678        2.23421177359130        2.37583685053969     
   1.96367645525501        6.25122256116417       0.843194878342744     
   1.79963799142846        4.35326603506655        2.92662217062988     
   7.75936147339754        6.12471887287975        2.19877094421496     
   5.28264084241708        6.74120183979020       0.749088577316150     
   5.31383816057711        4.51591435816847        2.40354868160773     
   3.41066613655285        6.74115192313322        3.03219677461991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.802898925482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.877566723520657E-002 -9.852910977103668E-002 -0.400580859442803     
 -0.207194143826442       0.604866948605556      -0.711960431686398     
  0.269771194922449       0.820899669413526      -0.316753376510480     
  0.348783696024618       2.811807470163317E-002  0.175839057485126     
  0.265405784043771       0.396706644928917      -7.077168439441614E-002
 -0.286375794682166      -3.560248241195758E-002 -9.614302026833620E-002
 -0.135704714758755       0.320386348727632      -0.318042974157337     
  9.287766987066702E-002 -0.622072394729746      -0.305345791790065     
  3.068015313184344E-002  0.910485583987771       0.189390872502057     
 -0.282240518384548       0.849797933851349      -0.490060427790439     
 -0.384833484360641       0.311150564216718      -0.290284078666619     
 -0.690911174987474       0.116416907827803      -0.458241458517052     
 -0.187115815466248      -0.476142947167763       0.747684447361823     
  0.712036809905400      -0.381735047741023       0.333042466918351     
  0.515600259695357       9.174838302816656E-002   1.43675473984629     
  0.123030266684513      -0.381009355666285      -0.286220113214666     
 -0.183066917171120      -0.193186619727189       0.733450158411085     
  3.436819350799691E-002 -0.356286831529140      -3.994336475681400E-002
 -0.237469187805192      -0.952105084906277      -0.109019120110623     
  0.210233188100707      -2.392524283964018E-002  0.510810364849603     
  4.083933902076169E-002 -6.284934686004491E-002  6.251858306870708E-002
 -0.534080926351325      -0.240060136250342       0.276052648449077     
 -6.300528143844876E-002 -3.615407736315029E-002 -0.231702159820565     
  0.150238739389138      -0.354651569199662      -5.943017046503710E-004
 -0.616701970166743      -0.189013274332171       0.684929104686632     
 -0.171246714367396       0.522901432197269      -0.159349056803047     
  0.183917989502807      -0.726501837789431       3.431295218196482E-002
  1.958410723348660E-002 -0.662123338930979       0.639166547941032     
  0.900684023078297      -0.914670998663832      -0.636644058034832     
 -0.356685403734116       0.297098610628433      -0.486734472900334     
  0.215389571129874       0.208522461761219       0.298129108334194     
  0.341730333104711      -0.506729023045884       0.772578108513253     
 -0.367393674478557      -0.186988994034394      -0.153367347054780     
 -0.393051294047073      -0.147422277072211      -0.447270248552678     
  0.452791443830506       0.263874395189684       -1.36196679209927     
  0.217663770335531       0.984271993514900       0.681117717118203     
 -0.854626830373127       0.304547350281393       7.308252196804062E-002
  0.393860805717814       0.407158949588871      -3.686364862251389E-002
 -0.133353765901267       0.268640353297523      -0.211354867168612     
  0.587656933075244      -0.160042328744377       3.726110518075821E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1710266695720       -5.69859427171117       -4.77891821502852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.57357963592462        1.95007587385265        1.81223475225479     
**************************************************
     Configuration num.    196
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.719994956117651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07187770087640      -2.302754608363585E-002 -1.936455186003153E-002
  5.180737565626755E-002   7.97173737690926      -3.723316879606706E-002
 -3.703734025673806E-002 -4.234071119572657E-002   7.87963886241564     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75535306303461       0.638080218388894        4.68782917736084     
   3.74061005906817       0.521405574325813        4.71287043170280     
   7.76987959040472        4.45602492071989        4.61442350224529     
   7.42085860852529       0.259517324687321       0.733460219484226     
   3.61795405114439        4.43864219937861        4.65186545886054     
   3.42460772913117       0.380004754861115       0.766984675518968     
   7.39321719755207        4.30226828935881       0.710179353821086     
   3.47441295563376        4.47276771587203       0.778703143728126     
   1.56209925387743        2.41828952016619        6.63767847964677     
   5.55707201516647        2.40030891238022        6.62153822192932     
   1.59230625682532        6.45922360101389        6.62039048814078     
   5.65700950869170        6.39201666611193        6.62286661056469     
   1.53156774344732        2.51332892683174        2.57624094500408     
   5.51116311098367        2.47722067192940        2.63282128943411     
   1.51720187726837        6.46372175279442        2.62506860542015     
   5.58148108264930        6.43293023608379        2.76039558000401     
   1.78311842813812        2.16840056072062        4.50125971226896     
   1.15869027602066       0.440385351668016        6.96997133633907     
   7.71128447420595        2.95915050930432        6.34827500516928     
   5.13313439014901        2.62458768004304        4.63229930277330     
   5.93134449389405       0.528960967486436        6.32990607205132     
   3.46176116493526        2.13676424085498        6.83452817685847     
   1.07293088811279        6.74155858273053        4.49612276385274     
   1.92490180884734        4.59419473630598        6.32680487589061     
   7.67439849194667        6.16615138604102        6.83674676352621     
   5.82370725236023        5.88260474382133        4.63075368336759     
   5.18119493205079        4.38792629870033        6.92678523070746     
   3.58615968511037        6.89104967803067        6.35049718997954     
   1.21031646391226        3.07005674359707       0.747967373324589     
   1.29384053290416       0.508432161193909        2.32513763999786     
   7.48144546246265        2.67378506904054        2.88402245550920     
   5.83014737207618        2.20713378647365       0.627360375586128     
   5.92892205802818       0.327894569289048        3.11132849110805     
   3.69122982904635        2.21434305717502        2.39007888033978     
   1.97301972149274        6.25991441720850       0.825963162010104     
   1.80460086916748        4.35502673335021        2.92932571602592     
   7.76876444869482        6.12747057802223        2.19478339476776     
   5.28580659218156        6.72589132788198       0.741849104603491     
   5.32886579552334        4.49157746570862        2.39143266352491     
   3.43471517240927        6.72315501050412        3.03597895962860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.699063326108     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.053848289139996E-002  6.074696040634966E-003 -0.436300505766368     
 -0.308606898703114       0.425967079683497      -0.495527883189590     
  0.240358207586630       0.824083925576400      -0.245517875038425     
  0.347153735782917      -5.936532562587230E-002  0.183574192229795     
  0.241778373851971       0.457427731742501       0.101757468868578     
 -0.212137222819333      -0.131707606181652      -0.187978807128188     
 -0.315254802864865       0.476560561808527      -0.353041188888550     
  0.150010423181196      -0.437801305000012      -0.428666219547274     
 -0.295458849215107        1.08160345835774       2.374102376796373E-002
 -0.435238435448107        1.08703156397751      -0.462394257658651     
 -0.345784870349360       0.427710730124895      -0.266213521668121     
 -0.584357095144353      -6.153313273016102E-002 -0.528431752202669     
 -0.207685640816009      -0.907435115389038       0.614423511860022     
   1.36273953596199      -0.503689162593201       0.447628685855616     
  0.561055482405090       0.194088711234885        1.02846473743083     
  0.197712756447672      -0.667137118711119      -0.489125519347327     
 -2.940325029336495E-002 -0.275132645670826       0.788419886269535     
 -9.586947199978380E-003  4.144492778353592E-003  5.769939409023488E-002
 -0.111429130041436       -1.06123299726372      -0.106876158300248     
  0.426037228224907      -3.690511271237547E-002  0.589345239785330     
  0.103142210696631      -0.170298252934791      -6.886582620646474E-003
 -0.490877408588976      -0.255057780394526       0.411015186989386     
  7.219687724923307E-002 -0.391474193171478       0.128584532972836     
  0.181347603547833      -0.516234742271019      -0.237115716965499     
 -0.644428597659437      -0.185214036942004       0.498890351437571     
 -0.167391764897353       0.377692179560647       0.174697055220918     
  0.198049468175396      -0.765870967965758       5.106446910378325E-002
  3.283806681929323E-002 -0.409880126133365       0.224196721643396     
   1.19968831771869       -1.07762997433261      -0.372081810076261     
 -0.232062798365077       0.543432366257137      -0.480839952187939     
 -0.279211010993834       9.706165083471847E-002  0.226279189386849     
  0.508463183455838      -0.479864643701781       0.632169035161111     
 -0.387538947051445      -3.428447057470334E-002 -0.289186821776880     
  -1.14121696344087      -0.140609319746782      -0.514417069548810     
  0.496133851733665       0.150933653870599      -0.887556485880670     
  0.278286759948612        1.26242721623625       0.583444354594727     
 -0.875601144735809       0.235905624316683       3.272010344131796E-002
  0.365750119613526       0.498546774433065       0.241219730327353     
 -0.213290411195766       0.607598795022081      -0.178672952053452     
  0.339400070572938      -0.142894291136326      -1.336535714006596E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5881661175727       -4.21107732886698       -2.42144811850390     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.07690694757342        4.47501944875643        2.09790740960728     
**************************************************
     Configuration num.    197
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.719994956117651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06942991382475      -2.773148896261411E-002 -1.209831313493504E-002
  5.184022525100011E-002   7.97268981097503      -4.295176886053067E-002
 -3.702020971219512E-002 -4.232112773119698E-002   7.87599436463138     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.75129329528924       0.635518372383936        4.68956452856385     
   3.74440327240091       0.519640978446172        4.70267785533528     
   7.76642678071778        4.45877391261455        4.61048765070090     
   7.42287948475256       0.249496689535438       0.738812770720109     
   3.61967403218095        4.42513689264309        4.64400178739697     
   3.42559959377742       0.374044717412539       0.766382738250232     
   7.38871678025673        4.29751424120470       0.708960637405897     
   3.47366470166178        4.46581326137125       0.773972362622690     
   1.56937700095048        2.39837910113404        6.63487662865464     
   5.56346023980140        2.38967920595991        6.61725678554624     
   1.58808241335148        6.45130767191413        6.61233244980412     
   5.64144912921105        6.39842078371839        6.62222449998222     
   1.52041377751299        2.52944813998028        2.57568209486469     
   5.50698068412140        2.48124782247610        2.63020013535181     
   1.52494695188721        6.46258061290083        2.62645685574165     
   5.57562218671525        6.43723424554583        2.75836931562740     
   1.76047487923669        2.18826171915854        4.49520433715758     
   1.15831798371148       0.404790251902991        6.94196467978405     
   7.68732602983893        2.94967119718278        6.35022937136252     
   5.10518821528641        2.61169321501263        4.62876913996319     
   5.91531164820648       0.519649437826357        6.34077244942398     
   3.45593627354130        2.11829534841408        6.80562071863573     
   1.07027038166432        6.78152856225741        4.46005424214907     
   1.93193647722554        4.59671809710074        6.34276539471218     
   7.67711495587928        6.15679600164067        6.86754786995741     
   5.82935275838806        5.91368990165661        4.60378443401411     
   5.17835053377112        4.37463052156891        6.90075719321559     
   3.56697524769885        6.87517422596795        6.40206265554573     
   1.20007657926208        3.05521221530531       0.724502264318619     
   1.28600316913289       0.500607401031489        2.30718957451257     
   7.50802285960084        2.69489649454923        2.90119483168488     
   5.78989812990780        2.17895272818706       0.653080896535570     
   5.92907714028518       0.319112589381024        3.13466571591528     
   3.71407757975690        2.19208873700584        2.39592266398131     
   1.98930504264272        6.27237322190944       0.793411871988080     
   1.81313533680487        4.36925970120470        2.94007274567976     
   7.76585070537961        6.13141020865533        2.19329587412454     
   5.29497506732500        6.71628560075119       0.739080405250170     
   5.34124614607718        4.47483055581841        2.37963547728899     
   3.46246781407336        6.70079592260499        3.03955437864246     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.618234205271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.128891457424667       0.123486904768722      -0.431364733992891     
 -0.350853789129387       0.275320077486581      -0.279987516980952     
  0.196317635357298       0.754863834854159      -0.147089073523786     
  0.325968976395293      -0.134975743174899       0.170551263378928     
  0.221579658952273       0.524229594091025       0.251817848267202     
 -0.141743597366036      -0.196096922132165      -0.276076233074974     
 -0.362123082856086       0.548827720566648      -0.363690417893017     
  0.175157714563888      -0.275388341487849      -0.552321725010484     
 -0.588134374791438        1.14121464066557      -0.122177180375446     
 -0.534963286208127        1.12779674093370      -0.289749457819414     
 -0.298185967548725       0.424077795586312      -0.195520815279358     
 -0.475142222786523      -0.193657410113239      -0.533072949241224     
 -0.147303082142667       -1.13371281045758       0.464150232725350     
   1.70798412474358      -0.620997732453824       0.567172355568714     
  0.552569489149673       0.251730068498588       0.390766274549840     
  0.302888517980348      -0.798433279321118      -0.660305540246674     
  0.122402959999885      -0.343272999530846       0.834473501314963     
 -6.465101599762922E-002  0.342389104815677       0.105801329390719     
  1.050017490592432E-002  -1.06088055165538      -0.133994128501866     
  0.590161414193350      -5.947363932133941E-002  0.510388254567183     
  0.140172417130201      -0.179077355679340      -8.586664014725538E-002
 -0.389849192185529      -0.233082759370925       0.500800830685385     
  0.200199272608645      -0.669672383278421       0.468620741144034     
  0.157647178565511      -0.578608638698726      -0.427698228219753     
 -0.692997450787474      -0.199954564745535       0.297032340782552     
 -0.144885274996408       0.185590734391104       0.460654485089387     
  0.202438373813445      -0.706282185753032       0.122824537990404     
  0.188334799292953      -0.183601083670215      -0.235930540413231     
   1.30048934518204       -1.04207143658383      -0.102023335523186     
 -0.104465747529853       0.666658773161256      -0.378455628410910     
 -0.670339572023880       2.780695551356621E-002  0.155692767294127     
  0.654074211345455      -0.394672753229202       0.331605428623797     
 -0.391887608355009       0.115452768195241      -0.374246906099065     
  -1.61161346956722      -9.671875099826811E-002 -0.449759880416267     
  0.419021926904965       2.984411985603474E-002 -0.188583777249687     
  0.250667071893151        1.22429631635349       0.387540625961641     
 -0.720598521151673       0.152217591754563       2.922007119399744E-002
  0.320403348711765       0.515592879060957       0.419723499754732     
 -0.277108495394069       0.798621391720259      -0.144696950487484     
  4.697791218494648E-002 -8.177219427355870E-002 -4.843883398416132E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7351649744241       -2.51819368783810       -1.91126650964822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.965891362017745        6.32090149449334        2.15866986800814     
**************************************************
     Configuration num.    198
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.719994956117651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06656873068367      -3.191207036117191E-002 -5.558680350974281E-003
  5.186640973197993E-002   7.97317039959821      -4.789684723867952E-002
 -3.700560947216412E-002 -4.230443688508712E-002   7.87288818535554     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74625739694927       0.633358271224541        4.69000176933672     
   3.74705814681674       0.518309070470042        4.69174556385475     
   7.76274493314317        4.46320572687070        4.60561656542532     
   7.42577613172576       0.239392892646527       0.744201370889292     
   3.62131072862865        4.41163151465444        4.63697090778719     
   3.42636640961776       0.367840303138807       0.764756518526848     
   7.38350043454406        4.29409724143396       0.707936633838171     
   3.47311301671178        4.45899608889717       0.768150436798391     
   1.57228553303139        2.38329051863346        6.63147416070296     
   5.56744812580909        2.38338915410145        6.61150578384765     
   1.58261897154256        6.44460939573760        6.60403587238327     
   5.62232595626200        6.40253580740708        6.62057415244644     
   1.50905659638430        2.53947289566651        2.57649180563191     
   5.51046063204749        2.48184692728739        2.63087825578135     
   1.53491486961790        6.46073242443815        2.63107573330003     
   5.57056210545347        6.43644496232973        2.75244174218092     
   1.73900141840597        2.20448751365958        4.50365638210885     
   1.15585202225963       0.377725659867740        6.91458226361563     
   7.66317307830226        2.92627962583243        6.35239980804306     
   5.08747657104166        2.59939893817777        4.63130778160508     
   5.89991742160133       0.503645268603662        6.34913912073524     
   3.44593658810397        2.09439882835813        6.78518239289726     
   1.06958268991091        6.81043382517075        4.43359831308026     
   1.93907594934969        4.59098387813493        6.35319208302946     
   7.67168199374145        6.14408287708003        6.90124188782054     
   5.83485903833789        5.94834086810084        4.58751870852391     
   5.17965605001210        4.35457303963212        6.87515099914317     
   3.54516590929676        6.85774786058820        6.45220366867240     
   1.20913982694081        3.02217013001601       0.699727139090795     
   1.27573660423535       0.509508498937748        2.28176605204674     
   7.52224496092358        2.71554584454129        2.91844307746696     
   5.75700283595578        2.14814391050685       0.683132793055264     
   5.92395983665068       0.311338337705239        3.15148058807244     
   3.71492914293350        2.16804954717121        2.39268622986083     
   2.01086074363248        6.28780616445635       0.756431731327118     
   1.82505021258690        4.39347983696214        2.95767533756947     
   7.75321224215643        6.13696769401683        2.19292799493329     
   5.30785365201043        6.71351809618408       0.743000065900170     
   5.34870949470850        4.46636006661768        2.36725775282194     
   3.49054655777994        6.67761676113692        3.04367675651622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.616523676232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.248391486364073       0.227101526677169      -0.377697725589985     
 -0.361227909295379       0.171823951447087      -0.105720858524927     
  0.155924751219152       0.674240423222339      -2.417483112473711E-003
  0.274299210066182      -0.160721129115265       0.126371100892438     
  0.198404783611329       0.579433854238168       0.360141035969686     
 -8.811565282835918E-002 -0.139054157352106      -0.329065352947316     
 -0.278526689475063       0.505889068131251      -0.377792467529815     
  0.168808650577526      -0.204129005796176      -0.633528556889227     
 -0.773155148127960        1.13532761774014      -0.242616853524899     
 -0.576037841278432       0.953966026133645      -6.443341369992715E-002
 -0.282173106545420       0.353447113914362      -0.117094964894522     
 -0.362411099356866      -0.281193579249320      -0.474021012521905     
  4.501249786774735E-002  -1.18171369543258       0.367125237354484     
   1.49640217327118      -0.761586584779502       0.618843748794007     
  0.471366361506845       0.314607409579266      -0.232100187491103     
  0.425539667609483      -0.775859250051937      -0.728908954612141     
  0.231598517895462      -0.386134959197576       0.811254762165387     
 -0.135799251629899       0.517439061488396       0.120683550995849     
  0.148661378205697      -0.951484607515570      -0.172425748479140     
  0.685819210627104      -6.472710133916716E-002  0.330589835390576     
  0.145028521983844      -6.433623603708645E-002 -0.149001783795247     
 -0.269782765936083      -0.177023701242771       0.535475634162546     
  0.309463866602836      -0.857843642504669       0.793495341014598     
  7.860841956100027E-002 -0.512026549240957      -0.545914212007234     
 -0.702273868518249      -0.229523558038361       9.206025188394010E-002
 -0.117801116873863      -3.959985840965442E-002  0.657828796457108     
  0.190786896772510      -0.558904363766379       0.231840301114081     
  0.446567710774922      -5.199339164336331E-002 -0.676252727907107     
   1.15432506269468      -0.781430902125417       0.111236982190995     
  6.653362595962217E-003  0.641360831456783      -0.187234910669278     
 -0.908075874891402       1.506270440922768E-003  8.352447019789692E-002
  0.788844650128171      -0.267916573255938      -3.346338872565021E-002
 -0.378904306557160       0.236981055651957      -0.425955550658660     
  -1.54308494120646       5.310195040095117E-002 -0.239839912131775     
  0.258155610781037      -0.116293630995039       0.463658250732672     
  0.124674091146084       0.897252355629081       0.128086369675354     
 -0.469066771226444       4.841326133947110E-002  5.075859551329003E-002
  0.259778301640431       0.455938535552051       0.441401051989831     
 -0.310904935303729       0.850695551257025      -0.100406007513432     
 -0.242296649144301      -2.774233301312238E-003 -7.005102151568494E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2233175368102       -1.11333656165309       -2.17888255326427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.13039620924394        7.38360610452529        1.64356282899930     
**************************************************
     Configuration num.    199
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.719994956117651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06301869929852      -3.644522086274223E-002  4.656120482581100E-004
  5.188580854762655E-002   7.97317827281939      -5.204377317930740E-002
 -3.699061565430848E-002 -4.228729610480134E-002   7.86969827298476     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74007311672750       0.631699651252317        4.68840075275663     
   3.74836246880627       0.516946629352154        4.68064480877106     
   7.75811209057010        4.46775464943103        4.60009194515290     
   7.42831904363538       0.228542435719769       0.748653107088674     
   3.62274218296534        4.39807749559497        4.63126534620150     
   3.42598472965880       0.360617724580623       0.761833760573116     
   7.37712903013649        4.29074005752723       0.706974040965992     
   3.47343545002678        4.45088479041400       0.762041741802370     
   1.57029594387197        2.37242664805759        6.62637384166328     
   5.56781756414002        2.37972499039818        6.60473823020696     
   1.57563801359696        6.43853794516159        6.59323229800495     
   5.60156747347938        6.40434272222755        6.61555972009434     
   1.49779033537683        2.54324635602606        2.58189258716495     
   5.51977968790996        2.47750631259289        2.63407219385096     
   1.54588955741710        6.45797388697913        2.63445164867882     
   5.56628882932700        6.43140810765835        2.74284538971513     
   1.71820509900941        2.21741302314210        4.52389615259959     
   1.14834211934204       0.359610447217128        6.89000668048684     
   7.63957865782113        2.88924101494919        6.35375459100667     
   5.08295461507408        2.58429886549359        4.63772286061796     
   5.88441085682643       0.482666522330470        6.35354577310785     
   3.43359779059322        2.06702391454974        6.77420431059755     
   1.07043961378168        6.82685153403254        4.42003248351274     
   1.94841316092634        4.57761567097302        6.35534111593487     
   7.65953917505814        6.12781825774529        6.93618671025564     
   5.83841310417939        5.98361422458099        4.58746043027438     
   5.18375439531103        4.33018527429730        6.85218067646262     
   3.52035732593864        6.83975752771862        6.49176416167522     
   1.23430295267420        2.97691581600544       0.680308076438753     
   1.26457293909967       0.534315705387843        2.25422259017999     
   7.52084754192072        2.73327827040850        2.93520635304557     
   5.73501366381702        2.11579029335231       0.712342218556524     
   5.91535339386734       0.309293970931765        3.16070257210566     
   3.69107299327325        2.14198692817496        2.38585556657531     
   2.03587170915325        6.29929954158751       0.723158314957292     
   1.83677332646673        4.42597272249597        2.97731163596946     
   7.73264252533111        6.14210849480790        2.19341216416566     
   5.32568121305965        6.71636150034296       0.754084026163709     
   5.34899854144810        4.46757625318262        2.35462917455979     
   3.51708618738333        6.65548458270845        3.04710460445458     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.675945085502     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.386019489937170       0.268088917956232      -0.276826267516050     
 -0.344459289357169       0.101122268761547       3.033765720851524E-002
  0.115673891815244       0.609876145645943       0.186554243576611     
  0.191428568738003      -0.144411230395387       3.601312703874888E-002
  0.198330755687665       0.616112065722473       0.438475033279882     
 -3.731608699455150E-002  6.957123429762454E-003 -0.357895091744135     
 -0.124759921941701       0.398163930597207      -0.411157013599507     
  0.130743753124209      -0.218284224437171      -0.692869477876911     
 -0.856718912329186        1.08312925970312      -0.297100845296410     
 -0.564574033323253       0.615372561882409       0.154086650197813     
 -0.299120978420545       0.260707015495673      -3.120574912496810E-002
 -0.259415085778966      -0.331656344185934      -0.326883199522964     
  0.296150139513052       -1.09128720934362       0.258999391545826     
  0.849529511106177      -0.887899846905825       0.608409728408472     
  0.337296247635958       0.412162034684035      -0.634978859012690     
  0.560831384507393      -0.616932575876239      -0.609159421658913     
  0.294703474777939      -0.394301686953525       0.684883300383424     
 -0.188674070693800       0.531130153454303       0.114313514478236     
  0.303496845900229      -0.743009792428620      -0.200311777618975     
  0.677340516593123      -1.452985041903293E-002  6.933540339437765E-002
  0.123852440892422       0.137474411575021      -0.184093841999873     
 -0.141033515733548      -0.105782155577324       0.506180611566257     
  0.386522510806411      -0.950360758389005       0.963510061132079     
 -5.027832126236950E-002 -0.360236330638070      -0.579947611611510     
 -0.618003917307029      -0.275186756417506      -9.940201400207062E-002
 -9.422040285189914E-002 -0.260055874815993       0.617178238738908     
  0.158284524800764      -0.352197061047503       0.355770852560721     
  0.744081701235270       2.342149307781356E-003  -1.03763670626053     
  0.839264035310800      -0.383138325803851       0.265191378873162     
  8.183343475759366E-002  0.421238169733166       6.967844495555540E-002
 -0.939030247468255       6.766657822541194E-003  4.599950520510543E-003
  0.869416374520184      -0.111258246551472      -0.326987001128354     
 -0.371032662829300       0.247569510766218      -0.457457221995623     
  -1.00216921598770       0.302906565930225       5.560395092717057E-002
  2.933607019756830E-002 -0.236597772483834       0.977720560460663     
 -6.249210594500912E-002  0.379987013426659      -0.115397128988390     
 -0.177822646684139      -5.560099051174018E-002  0.103823098670962     
  0.153910716845729       0.354879923696285       0.294470818029198     
 -0.300547330006082       0.730148490442216      -3.733815189675513E-002
 -0.492552942457031       8.351572486827079E-002 -8.679145789949087E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4922811076839      -0.270314682442156       -2.65630861944771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55291758566365        7.78890858661929       0.958600536876105     
**************************************************
     Configuration num.    200
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.719994956117651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05876875165653      -4.043217048325339E-002  5.353638696008002E-003
  5.189358863271326E-002   7.97303432877194      -5.391115542110936E-002
 -3.697367177039845E-002 -4.226792602881311E-002   7.86609348697083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.73344141238720       0.630683276375033        4.68507312860418     
   3.74851074515969       0.516077659036536        4.66945655898617     
   7.75277509450569        4.47493061981479        4.59430809912460     
   7.43135135864243       0.218007667736150       0.751353021840071     
   3.62383489258654        4.38490716971746        4.62743128462857     
   3.42469866868656       0.353209431532400       0.757570651524195     
   7.36986664775717        4.29012115550246       0.705409344216162     
   3.47394050629533        4.44305241717346       0.756377783009414     
   1.56438391049356        2.36658712540048        6.62043245626585     
   5.56539603373630        2.37978954622215        6.59889256600440     
   1.56677434101963        6.43353638962601        6.58187784028128     
   5.57969341997428        6.40380579380246        6.60852691912668     
   1.48868187399140        2.54240464147860        2.58978916750911     
   5.53260586648319        2.46934122587716        2.63921478879375     
   1.55670090471315        6.45677868424434        2.63524585218184     
   5.56309450687338        6.42242342781909        2.73076604938165     
   1.70177527880799        2.22542975932180        4.55210856790847     
   1.13515399546657       0.352244400757425        6.86774029170282     
   7.61819523748073        2.84373446973136        6.34882708145213     
   5.09030663703451        2.56912111500861        4.64391518892154     
   5.86571728186826       0.461079660708862        6.35495583483853     
   3.42269709809552        2.03625346774403        6.77123787078529     
   1.07658047343338        6.83178271948733        4.42310985105681     
   1.95786564182178        4.56170570699342        6.34806239705693     
   7.64085464451541        6.10775788226648        6.96921556281213     
   5.83942726512729        6.01460133863085        4.59807963469040     
   5.19092091330979        4.30503856292365        6.83378200311691     
   3.49690966050681        6.82105632398355        6.51731959214789     
   1.26927434403436        2.92299183852466       0.668073651046341     
   1.25109357900068       0.569325089105937        2.22857375535680     
   7.50458860728562        2.74903484160800        2.95036595570327     
   5.72891476994686        2.08350013860853       0.733423397405871     
   5.89997164988440       0.312029144302245        3.16482252446424     
   3.64919190048887        2.11956018430621        2.38042949703908     
   2.06198320128213        6.30661938360786       0.703577089571353     
   1.84874580777513        4.45927949772841        2.99713599999024     
   7.70777080680374        6.14692199706149        2.19513258988362     
   5.34518680013778        6.72572170293457       0.769377267658720     
   5.34083768279173        4.47794769131651        2.34491526395712     
   3.53708798098233        6.63632535192548        3.05036838624910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.723493536359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.503675709403112       0.246380342576472      -0.146916100379320     
 -0.315546323595586       4.538969432560942E-002  0.147682181585097     
  0.101521372758033       0.554101431023968       0.375593880626489     
  9.016695373924934E-002 -8.438615959268085E-002 -9.909798719469921E-002
  0.197481676726169       0.647238711414950       0.470278417820855     
  6.299316569710525E-003  0.202753515555838      -0.370194151417269     
  2.880591654956061E-002  0.252235488281561      -0.448952901652776     
  5.315825302279025E-002 -0.287262052795833      -0.719013329803242     
 -0.836775136150115       0.986807770645121      -0.296170042411150     
 -0.517875158802014       0.146818433838849       0.302851996856160     
 -0.320473555596385       0.203577883437250       2.737450057934971E-002
 -0.173627149117234      -0.330416038634948      -0.139009994863824     
  0.503524185668669      -0.935738968050619       0.178265028174820     
  8.809159738088529E-002 -0.951859257141788       0.536486884646566     
  0.197318785541470       0.518576681791921      -0.730246642640265     
  0.642767111086261      -0.330581153515315      -0.331740131679662     
  0.316015149612832      -0.379700242051028       0.433761083742890     
 -0.212876515483013       0.391743425988055       0.117007953502114     
  0.459188749092396      -0.472649814694030      -0.181182487328457     
  0.584577720313900       7.534522822614571E-002 -0.205970594160096     
  0.111463969647644       0.360741973346336      -0.209436713174228     
 -3.340202078624067E-002 -3.290789270023098E-003  0.426377209226290     
  0.398455992112812      -0.949003264364365       0.907575218723338     
 -0.197044621135410      -0.217169722699620      -0.516563985576550     
 -0.452551118887456      -0.309867246682301      -0.265536789230675     
 -7.583300980034492E-002 -0.440918005602005       0.343630081573363     
  9.995197518778734E-002 -0.102992695179194       0.489409729356759     
   1.00828152067660       1.297780119523780E-002  -1.27921454836680     
  0.457594792895550       9.321787058369026E-002  0.349364857049102     
  0.114505445522530       0.109126285651975       0.350075775527634     
 -0.727347494454982       2.164151654025146E-002 -7.945186146435532E-002
  0.856248777840111       8.732940768672730E-002 -0.421163574979520     
 -0.351693742834705       0.162823918749341      -0.482398286547779     
 -0.292570885764802       0.560162903204399       0.322148043066694     
 -0.237718221678457      -0.322338570252239        1.28429220646522     
 -0.270291454018510      -0.217470240923225      -0.317864718520546     
  3.501710412740471E-002 -0.149871459176781       0.190327997529766     
  6.252883935196373E-003  0.222595095759685       0.106665290823303     
 -0.247026828545095       0.446106076145621       1.677769219272555E-003
 -0.567895445444712       0.169670115957280      -0.101577704167311     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0058411659477        1.16271035924127       -2.89252949424261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.24404651094020        7.56996364098998       0.902436237097792     
**************************************************
     Configuration num.    201
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732032626650753E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05283745199791      -4.499935939582474E-002  1.085259897955870E-002
  5.190430090173975E-002   7.97396687876527      -5.491254375846861E-002
 -3.695866641475270E-002 -4.225077205864286E-002   7.86290111995226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72486825718765       0.629522579756827        4.68310128626369     
   3.74777122794295       0.514880735127711        4.65935732022139     
   7.74608583299009        4.48321933250636        4.59079488360319     
   7.43307541557447       0.207074571335300       0.754429282382061     
   3.62474096774475        4.37349402469427        4.62479831300765     
   3.42196587723044       0.345687998908778       0.752771087120617     
   7.36119128360625        4.29025183656172       0.704719886836325     
   3.47373111509688        4.43474422748594       0.750382628910873     
   1.55308175097376        2.36531945942377        6.61471278303080     
   5.55889864303107        2.38137287641916        6.59656813782058     
   1.55784551021994        6.43111574125532        6.57046872848316     
   5.55557315546048        6.40109784335205        6.60185225205519     
   1.48112973540025        2.53725087903432        2.59970800645958     
   5.54464010830703        2.45646609171202        2.64643101916504     
   1.56828672723713        6.45737865251604        2.63419481185387     
   5.56055047371160        6.41284724395808        2.71854263651364     
   1.68829310592839        2.22792143950137        4.58401815699526     
   1.11708537485233       0.351019731982249        6.84848584275091     
   7.59920598862287        2.79311119873077        6.33999250312669     
   5.10501267742660        2.55354986702291        4.64742349185533     
   5.84621012891876       0.439990673785027        6.35585361575775     
   3.41343199365859        2.00274563969599        6.77483516874869     
   1.08773600444628        6.82359074311659        4.44161905577046     
   1.96711614705714        4.54288142273877        6.33322554014394     
   7.62044013561018        6.08016815068603        7.00091674584690     
   5.83784472544633        6.04127021911156        4.61687511480585     
   5.19944746056141        4.28366501773848        6.82361413783680     
   3.48140693489002        6.80476391526789        6.52694379880823     
   1.31174107675089        2.86841743352071       0.661822050796336     
   1.23780737249028       0.607386006187233        2.20782159044981     
   7.47730316196948        2.76412486287362        2.96434767007540     
   5.73559426165864        2.05693297800242       0.745649423642075     
   5.87654112045900       0.317199544402154        3.16354752954954     
   3.60176304645849        2.10374580870467        2.38078849537112     
   2.08758808595122        6.31124035475534       0.702340770285032     
   1.85587249247004        4.48641281669758        3.01289408714731     
   7.68267865339016        6.15102046857926        2.19953034614621     
   5.36229896755696        6.74251676607985       0.784871462861269     
   5.32881587275611        4.49406398000265        2.33563712370121     
   3.54668804523421        6.62128946444004        3.05351990857734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.713482316227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.578743983645347       0.148599584972453      -2.502973245296855E-002
 -0.299303814515906      -4.551625503944870E-003  0.255952362923266     
  0.106746782728847       0.513995272761080       0.536750723055337     
 -2.022709810336219E-002 -1.101557905927349E-002 -0.260685926677710     
  0.188791646290268       0.666902914259383       0.450252018459322     
  4.982593453470665E-002  0.420336739862183      -0.362540915242577     
  0.146602588267372       9.610003918233369E-002 -0.456710376500351     
 -4.666626955441852E-002 -0.386840524287712      -0.700685322706032     
 -0.691468331738207       0.846200480817666      -0.236191310867838     
 -0.446819292072280      -0.364577006707008       0.384082260147519     
 -0.312644950096796       0.125816854186910       6.892955124801108E-002
 -5.275320817215025E-002 -0.288908411937888       6.876327352525693E-002
  0.638811001332567      -0.712458383201191       9.566292997674933E-002
 -0.553144190952514      -0.918251151119307       0.414600343974147     
  4.057561457187077E-002  0.588290252339544      -0.588024969141558     
  0.644544729850270       1.005793630302438E-003 -2.626306283525297E-003
  0.315203449943118      -0.367252752768750       0.157061500261442     
 -0.204833391852329       0.200215089269333       0.138413747153273     
  0.583918547441553      -0.191519278303808      -0.127769542126561     
  0.441169606972609       0.196048650969266      -0.401289717410123     
  0.114223590128861       0.548638995413217      -0.223598765882026     
  3.210641923858107E-002  0.123713710786311       0.308823940348669     
  0.325058064699983      -0.837588293328174       0.653914967259780     
 -0.326558483857752      -7.540614306168655E-002 -0.375739569200756     
 -0.275001534257977      -0.288818474585934      -0.404537036987260     
 -6.116111390817523E-002 -0.587439272106756      -2.267939354045346E-002
  2.127762535418595E-002  0.146356652642065       0.587673231765211     
   1.13508432287789      -5.402237731842210E-003  -1.37233160945732     
  9.193630875371386E-002  0.542916072819493       0.317363087576746     
  0.101778698049036      -0.272196926215630       0.627664367637547     
 -0.349990148500650       1.474306784961957E-002 -0.144838804637847     
  0.765111890053910       0.279791127175860      -0.364122790521994     
 -0.289472731640056       2.974199518885028E-002 -0.477749774343470     
  0.333217602116330       0.733205572846269       0.494363454866735     
 -0.479399501773243      -0.364277998902192        1.33815538363350     
 -0.437697137702344      -0.740995801554089      -0.447359562712604     
  0.197629118994479      -0.207924740720926       0.297382245023799     
 -0.145318394476184       7.784210481441060E-002 -0.115396076257851     
 -0.183755665751487       9.546065474506397E-002  2.931518621192980E-002
 -0.499639001780790       0.241491360166360      -0.100847579457685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3760133294839        2.93826316686046       -2.50517764291412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.48447818768993        6.74275054233717        1.27416383292101     
**************************************************
     Configuration num.    202
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732032626650753E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04606388609220      -5.099373005515753E-002  1.677475523196147E-002
  5.191665121593095E-002   7.97520350685184      -5.584288070393948E-002
 -3.694214318609478E-002 -4.223188287145647E-002   7.85938582771551     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71388618854698       0.627533120871223        4.68062213492350     
   3.74606221063089       0.513072004252880        4.64931158726677     
   7.73925790822630        4.49154034186085        4.58836507892239     
   7.43400833212348       0.194986838470473       0.757449371376299     
   3.62454947352679        4.36215562503255        4.62209425800598     
   3.41852265599494       0.337896086863623       0.747704198268574     
   7.35203457869111        4.28969254906735       0.704230431606675     
   3.47300012362804        4.42559108720978       0.743420075000660     
   1.53880896573136        2.36975315722785        6.60918235731039     
   5.54998766117462        2.38013602219947        6.59663010894393     
   1.54730237159679        6.42929012128299        6.55848671451062     
   5.52902861850492        6.39590940694675        6.59451921124050     
   1.47552623910196        2.52759677495616        2.61018759849353     
   5.55395891412484        2.43822911357627        2.65514884865814     
   1.57954708020777        6.46117553843948        2.62981146075554     
   5.55882896872835        6.40189672298585        2.70672644811257     
   1.68064105555322        2.22397110217230        4.61512257003587     
   1.09561110026812       0.354913479351289        6.83480346293224     
   7.58350113432360        2.73793562420454        6.32899630142701     
   5.12709485656743        2.54006171880081        4.64498179481949     
   5.82761430234823       0.423490115305446        6.35488711704201     
   3.40729027818693        1.96884072459796        6.78322655024349     
   1.10264403218496        6.80189895650385        4.46869263820358     
   1.97235388581974        4.52383945787982        6.31311076620922     
   7.60116503353741        6.04370950422192        7.02951468381573     
   5.83367132692405        6.06092166241880        4.63986240082679     
   5.20883098230020        4.26746252806154        6.82368448447931     
   3.47505576229485        6.79017389152568        6.51761988861030     
   1.35631256362801        2.82121580859855       0.660560919672201     
   1.22306304810381       0.640624658758995        2.19728792117134     
   7.44570040897239        2.77837392228393        2.97625693875857     
   5.75484960799860        2.03555066197671       0.752494952702133     
   5.84736474781942       0.323269311319031        3.15644135358784     
   3.55812799517795        2.09657624401773        2.38946303671469     
   2.10820652420164        6.31302893202994       0.719985317656950     
   1.85957087805435        4.50070888842087        3.02122058367314     
   7.65983950999797        6.15326410064955        2.20687147029232     
   5.37435191841885        6.76090942582315       0.794618659886727     
   5.31327825772526        4.50819641617767        2.32504922414530     
   3.54695924620790        6.61029048982070        3.05488744548572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.666216579208     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.594980680702478      -6.281545234013364E-003  8.195560445819494E-002
 -0.296121763642201      -5.936786112161119E-002  0.339332475516464     
  0.117473245442695       0.477716184255574       0.642029027632686     
 -0.136597152973935       5.173504092638355E-002 -0.405337579733161     
  0.176698690711442       0.693574927432893       0.357952363425857     
  9.279122735259172E-002  0.623192531307105      -0.321281192279458     
  0.204863099818211      -5.987992878468237E-002 -0.389478053899602     
 -0.146014868087408      -0.488067964243277      -0.615366385864664     
 -0.480377718090000       0.636038297085950      -0.122434659964818     
 -0.364889316561342      -0.773453267064432       0.417648582315622     
 -0.241673294600245       7.036353943532545E-002  0.129930836481854     
  9.981163162614412E-002 -0.220917920802517       0.274280380762689     
  0.696734395408925      -0.405769500812818       2.768569154122236E-002
  -1.01816283684685      -0.803596523403167       0.247938353876445     
 -9.062167079874474E-002  0.542632905818314      -0.251833344931871     
  0.566697138773912       0.326472639290340       0.293417789463888     
  0.298757769616100      -0.359251759134584      -9.606524641012153E-002
 -0.153035284277344       7.603228364974975E-003  0.152986884017516     
  0.662263247724731       9.547084096133258E-002 -6.789757068540722E-002
  0.264927013878607       0.317368414351928      -0.453719035954239     
  0.128457017878444       0.642289662917344      -0.233726701611658     
  6.837173096915392E-002  0.277366608235119       0.163141009662909     
  0.159239707190822      -0.622852973380514       0.284600327300196     
 -0.426836468274513       3.385621024339223E-003 -0.188299593121883     
 -0.129783636236891      -0.182129813249678      -0.544202466085482     
 -4.140840044221747E-002 -0.698005038209131      -0.308980318594587     
 -6.536014897321306E-002  0.309320676136642       0.618556759688936     
   1.09588772009032      -3.972988655940673E-002  -1.29912022206520     
 -0.212100392470236       0.901183941681069       0.168556223425838     
  7.395063908666015E-002 -0.665597055207167       0.857528200203903     
  0.114013540249115      -1.617133723016690E-002 -0.172789510663196     
  0.608710909269346       0.443837452240849      -0.243894844187475     
 -0.183049016681887      -0.135014136494219      -0.434488905558331     
  0.822601025913778       0.768556802604912       0.551221385834989     
 -0.644511066798645      -0.355127246783233        1.10844524995196     
 -0.558643515474821       -1.08850358557951      -0.511491654296653     
  0.385077169631736      -0.247490695895640       0.384612495107950     
 -0.282051148691390      -5.125954638346230E-002 -0.408029450780254     
 -0.114639318981261      -0.212043854674232       5.589946741994097E-002
 -0.429992270535789       0.306464349640788      -7.940465370389084E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0081516460062        4.68651791933322      -0.761277285313012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.95775062936488        5.40884536443240        1.60686511286668     
**************************************************
     Configuration num.    203
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732032626650753E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00375126768700      -8.907036003777138E-002  4.526219943160844E-002
  5.207191519190969E-002   7.98828228866708      -7.096458222555449E-002
 -3.687548539354588E-002 -4.215568036031014E-002   7.84520448182819     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63489878315034       0.603021207326705        4.66822697183382     
   3.72631287092961       0.496427957419272        4.60170699274112     
   7.69769588282990        4.55733104018160        4.58791273753702     
   7.43321627237346       0.129473402443108       0.754013028549665     
   3.62402588321888        4.32748332940011        4.60150506539747     
   3.41119156345616       0.320441145766390       0.703022842753933     
   7.30307294556679        4.26650288513569       0.699508287743765     
   3.45981362571479        4.35347469256737       0.677392332856446     
   1.43911527773278        2.43700766650956        6.57997619987684     
   5.47770305794655        2.29966615295756        6.62511964004418     
   1.48532346669738        6.41312186520466        6.51548962731548     
   5.40263503605462        6.36073087197714        6.57593037420924     
   1.48310392441843        2.46133624867862        2.65544231759366     
   5.51367877693231        2.29452087571151        2.68056456597616     
   1.60929370881386        6.50539697812307        2.65123816816016     
   5.56721945525152        6.38982160578436        2.66613235098769     
   1.69852501610981        2.07489583292682        4.65549532042265     
  0.981275415039729       0.293232179675536        6.82426338678443     
   7.53397348259840        2.56128897194688        6.27465805925490     
   5.27712995961091        2.57950592610252        4.60481985754279     
   5.73607675507331       0.395062740646117        6.27902348287056     
   3.44574742518281        1.91786430616975        6.83190709129374     
   1.14030668538272        6.58055379880965        4.55185925694142     
   1.86266533426294        4.45828457794050        6.22384411844549     
   7.54673268843685        5.87685575368623        6.96537349640888     
   5.79175256125466        6.01490033983444        4.67507231558202     
   5.22754686603797        4.28598239168597        6.95830967618607     
   3.51910018205440        6.69180358137915        6.19758007389781     
   1.50272313354463        2.82986102668365       0.645344577693228     
   1.11160555288856       0.551526423141247        2.43133446871146     
   7.43026000634605        2.81018603121533        2.96997467282194     
   5.95925118306668        2.09003895374723       0.753458423388052     
   5.68796299247202       0.287375475871710        3.01525272379889     
   3.59989624716326        2.19263103565484        2.54240650572136     
   2.03932235370065        6.27540056218931       0.805723159401509     
   1.71879745492965        4.23560597139419        2.94100440021852     
   7.64568765798714        6.09236138026309        2.37488875296754     
   5.30239539683129        6.83462307734970       0.622863574091591     
   5.20073038381481        4.49445808558117        2.27618524024354     
   3.47666253216994        6.66365260409261        3.02977856257174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.789588669628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.558649695191028E-002 -0.292290562515684       5.201751204969372E-002
 -0.555716929695575       3.919686497095842E-002  0.536791202224404     
 -0.145353749990744      -0.626044640450182       0.271175670431258     
 -0.142191813632290       0.120196083667762      -4.039313908427405E-002
 -0.151278708561309       0.718991867780406      -0.503490999104580     
 -0.392468921229766       0.525215275829080       0.147855182459031     
  0.455677017846653      -0.650814826504583       0.582595712750551     
 -0.690290589073856      -0.363909870010120       0.330693657684950     
  0.860416543218222      -0.542336547415811      -0.121687641987318     
  0.419289713983877       0.169287781804915      -1.370498707929399E-002
  0.448757187012857      -0.602839214879708       0.177874795657710     
   1.30031772635853      -0.234312785783151      -0.655645286993719     
 -0.236525866097973      -0.955231035210804      -0.258182785657962     
  0.821463934996211        1.39749496109451      -0.148457426985318     
 -0.801638641977381      -0.794352548970159       0.483595541928504     
 -0.497364895819963      -0.548299104717926       7.403481200896109E-002
  0.300235801638893      -0.189339748074282       0.165135641680556     
  0.499904593288229       8.075066133818591E-002  0.167054738564105     
  0.354297641386223       0.502817569402964       0.278537786443893     
 -0.477533342135209       0.112132171378977       0.242591380095674     
  0.149014297701464       0.217983421051108       3.403368112945783E-002
 -0.413688904333068       0.481751125674852      -8.068315338082667E-002
 -0.189485180470219       0.645466447482395      -0.464450662866807     
  3.435811433797788E-002  0.440275496110278       0.170810774409332     
 -0.724388499491798       0.653238896078128      -0.173585346434646     
 -0.376172136935053      -0.266560532101322       0.281165325978562     
 -0.274932475911255      -0.590185686201312      -0.254652551222242     
  2.983769647439714E-002 -2.159176191277921E-002  0.495649237880243     
 -0.801858846094938       3.206070228481495E-002 -1.063889115729469E-002
  0.204659489001151       0.394712578802831      -0.285760896172994     
 -0.312750838627870      -0.874793939212251      -0.207702317338311     
 -0.326752914952750      -0.169749227890532       0.134636208060563     
  0.539131636748366      -6.074239359782617E-002  6.377856730586312E-002
 -7.746170672725405E-002 -0.540962964245468      -0.611676314220063     
  4.592920164632847E-002  0.215120455562189      -0.901162480694575     
  0.893154337210283        1.75853244757327       0.438983990806895     
 -0.230755970595699      -9.152995163503617E-003 -0.433075867886315     
 -5.800382684725997E-002 -0.257882661784052      -2.877813003797157E-002
  0.340673020048571       0.197233145186097       0.228506812332507     
  0.234716026404605      -7.521281487368572E-002 -0.121271111859243     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.17626580332347        14.3443465712570        9.70686846511921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.6014918044263      -0.745376888889208       -4.30551504293307     
**************************************************
     Configuration num.    204
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732032626650753E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99653668754072      -9.307626237313822E-002  4.865901932715935E-002
  5.211111705735615E-002   7.99187706135591      -7.437641836018560E-002
 -3.687178266859975E-002 -4.215144744276367E-002   7.84441673262215     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62038222525854       0.598944739220085        4.66712058840679     
   3.72103411748286       0.491892472752633        4.59829001568323     
   7.69140171115440        4.56947334135416        4.58967091072637     
   7.42968924862272       0.122526128961528       0.751021716289602     
   3.62239443532533        4.32821423257284        4.59746305398415     
   3.40967944027359       0.322852494056547       0.696341939601620     
   7.29789664082378        4.26209350410369       0.700347238045777     
   3.45521027892726        4.34113003348930       0.665865049200159     
   1.43133989947747        2.44256068911738        6.57692998190429     
   5.47117600300021        2.28409346339043        6.63238880919999     
   1.48148952099197        6.40145104999398        6.51263483572582     
   5.39984268891847        6.35636120745157        6.57229681782286     
   1.48683304103135        2.45106923905989        2.65829022199249     
   5.50496457018252        2.28502102695776        2.67825592815725     
   1.60248079816315        6.50820269482070        2.66735098035589     
   5.56587227488028        6.39021267958738        2.66197124383829     
   1.71728416015126        2.03974497272210        4.64333485502640     
  0.978710397256248       0.274625358727384        6.83371517497574     
   7.52309591007499        2.57331909483736        6.27597392163343     
   5.28026541898893        2.59852596485300        4.61376793571868     
   5.72906096498246       0.391223530032391        6.26613583967720     
   3.45696827778481        1.94314269070438        6.83518530051548     
   1.13594158585476        6.56650886049318        4.53545211683110     
   1.83801576923442        4.46186602251452        6.21975477449157     
   7.53385466239922        5.88448053378636        6.92737763384603     
   5.77731805972908        5.98308259851808        4.65948233859821     
   5.21918375081248        4.28789881381319        6.98278251273041     
   3.50389157994463        6.68334794799686        6.14995512916237     
   1.48849919076428        2.85914138157753       0.646583048216326     
   1.10219198174670       0.522435684197311        2.48703616461102     
   7.43783259695315        2.78293890802530        2.95527033862268     
   5.98561509624696        2.11080473437772       0.750268413539254     
   5.68392185200198       0.271469411355521        2.99369845832960     
   3.64008002382536        2.19890557940635        2.55805277819089     
   2.01596718178422        6.27180072233950       0.766638900005129     
   1.71083695503708        4.21508843761487        2.92704949229855     
   7.65398135900680        6.08065482226190        2.39668763277182     
   5.27424300489940        6.83819335056145       0.578681830793333     
   5.19564514176426        4.49684481576376        2.28128433367873     
   3.46819130713931        6.68172861652159        3.01962824065101     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.621285216417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.268568033149829E-002 -0.226757085947980       7.585865057428422E-003
 -0.561512812518882       8.315890383034358E-002  0.528390428654326     
 -0.264487722280322      -0.943233977676656       0.161331282099454     
 -6.253117622006761E-002  0.115490014036675       8.933062526536503E-002
 -0.109395098399061       0.707670138256371      -0.505023927952645     
 -0.533191719857187       0.340170216356569       0.139127567127215     
  0.541208868120538      -0.578387125917126       0.546176851281647     
 -0.743845043816091      -0.181975122735767       0.446913797931809     
  0.881012982412948      -0.574826040884194      -0.198831061953844     
  0.519872093036037       0.507013886671222      -0.138258840739103     
  0.479040364282522      -0.508047076754006       0.126571747153591     
   1.18105260054601      -0.345442380251022       -1.12595979132657     
 -0.347623896924238       -1.15301053453309      -0.255669086709165     
   1.47994127797707        1.54764295843341       1.341948434197201E-002
 -0.607753326034758      -0.925231124268044      -0.236831776844322     
 -0.568011136996105      -0.765460053870760      -1.861465802743870E-002
  0.212915833495381      -1.318287592685831E-002  0.378513492358555     
  0.536499749988522       0.262336731614283       0.131652092227151     
  0.411590423472820       0.353578722340368       0.249885905385539     
 -0.431736561608316      -3.001491011205570E-002  0.197573075199154     
  0.123077653354302       0.151342462290164       9.645631337414337E-002
 -0.584609653961732       0.358758865803371       4.690665093142106E-002
 -0.136173121635824       0.715230686457213      -9.667205277812321E-002
  0.142928794851924       0.378772595238561       9.530775113280816E-002
 -0.843142514879323       0.561582208412535       3.493629035137010E-002
 -0.444289414392773      -0.100014101688518       0.446313142008806     
 -0.195805225074594      -0.629527964728856      -0.391932626260836     
  0.168885766454520      -2.883535903705501E-002  0.643362324130729     
 -0.729992999219818      -0.254817600064027      -1.407653491484079E-002
  0.220817552666511       0.681855056472752      -0.685520562525862     
 -0.482506602801411      -0.816395493887498      -6.282395163028456E-002
 -0.432465305049554      -0.383236605012365       8.813027817999236E-002
  0.565246432525952       0.129308370054664       0.121951314123029     
 -0.801339944333659      -0.640212338914176      -0.827540618250472     
  0.112316356742636       0.302397421088366      -0.369153190576088     
   1.03361348287957        2.02934392314926       0.574450118719163     
 -0.517969152965667       1.035374676338792E-002 -0.604425752373595     
  7.932716886261942E-002 -0.194736314680049       0.484417739855796     
  0.340673254843937       0.233481051504660       0.148854379265222     
  0.299445877534997      -0.146974447669730      -0.230362674825099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.82739238797063        17.5851088808397        10.7066810807066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6763713986254      -0.350249648679270       -4.67135824691580     
**************************************************
     Configuration num.    205
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.732032626650753E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98965669784583      -9.689788855951749E-002  5.221312958553673E-002
  5.215083655713238E-002   7.99532661814381      -7.810080093072674E-002
 -3.686730767937417E-002 -4.214633168053378E-002   7.84346468534325     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60531772207256       0.594901594473955        4.66550597793605     
   3.71538770464159       0.486656438590934        4.59494562930127     
   7.68499760981630        4.58046222541204        4.59207355948603     
   7.42565422667606       0.115530670936887       0.748524674561906     
   3.62154646299567        4.32979021931771        4.59212402463437     
   3.40760478612148       0.325609794564896       0.690177572075174     
   7.29399669601736        4.25771249903792       0.702084420748844     
   3.44876636460543        4.32821249033702       0.654390432164152     
   1.42730650061814        2.44539035883607        6.57153046614760     
   5.46780596483830        2.27138620383294        6.63763038545525     
   1.47958274217248        6.38732599005330        6.50935850618408     
   5.40275246670872        6.35171444025456        6.56430832098368     
   1.48872624306288        2.43721902990153        2.65996701798132     
   5.50207115920951        2.28298362810206        2.67558536777649     
   1.59184779716285        6.50794607702615        2.68180770937888     
   5.56308491688871        6.38572022433519        2.65833774929236     
   1.73920405863611        2.00333253421301        4.63826543613270     
  0.981073417097365       0.259871487346699        6.84545895210769     
   7.51050795693714        2.58975692008000        6.28192066500974     
   5.27833294104647        2.61874411420495        4.62493276436057     
   5.72392051999029       0.386506167449965        6.25679731078301     
   3.46463175665237        1.97365363487935        6.83860856036590     
   1.13082085400983        6.56391510859402        4.52018418233438     
   1.81692705468986        4.46863961515717        6.21604072080392     
   7.51810706963298        5.89894286058463        6.88878966229433     
   5.75604209599106        5.95015279322179        4.64715151618987     
   5.20954404002259        4.28648752497433        7.00184181872374     
   3.48370899680766        6.67671087325990        6.11079823471334     
   1.46355414186111        2.88268076023185       0.650936054923079     
   1.09995181179236       0.503870909335937        2.53133918959778     
   7.43604795955017        2.74149381669851        2.93932984791788     
   6.00495271401588        2.12493141360179       0.745910232389833     
   5.68928650537518       0.257290255038881        2.97614788740422     
   3.66618790213307        2.19734686130961        2.55886963806743     
   1.99283405679642        6.27137262115032       0.722735870928423     
   1.71907522349017        4.22264747316672        2.91901737035159     
   7.65357541650784        6.07117287608316        2.41097686000557     
   5.24617162389901        6.83856309152086       0.542635709816001     
   5.19734370574515        4.50236593002274        2.28896681361319     
   3.46304484948845        6.69643403048138        3.00557434872634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.519594467900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171013405679611      -0.168225427178380       8.585361303993913E-003
 -0.528420257821135       8.260682433835716E-002  0.504326273715082     
 -0.354297904997034       -1.20822034925164       6.943481259869572E-002
 -2.518631176431695E-002  0.134382316159433       0.171150861728492     
 -8.088560456687741E-002  0.721485192839989      -0.479726889149598     
 -0.628389378587651       0.172636653920067       0.121645876129022     
  0.597479664695240      -0.519214916952240       0.439739978394091     
 -0.784175767490473      -1.904549589814340E-002  0.561689035310081     
  0.832796595882737      -0.575289127654175      -0.156115049168972     
  0.571570233366660       0.792677920810105      -0.227344330029667     
  0.476091776506526      -0.267348351372362       7.897537126801434E-002
  0.958498288778526      -0.440587279624814       -1.43798264653886     
 -0.330210163831533      -0.796956497076595      -0.176488039112248     
   1.87058945013237        1.52429602860918       0.135154530965807     
 -0.337577334436605       -1.00932980086479      -0.876037804698723     
 -0.621889610685364      -0.794564028110730      -8.164694127297770E-002
  7.524694767861585E-002  0.205468801179774       0.440347472731632     
  0.556910109757654       0.396066811654605       7.953746403244073E-002
  0.510295983849691       0.207997583451757       0.164002038966099     
 -0.371072607401228      -0.187548345659024       9.167476459252646E-002
  9.071237966165252E-002  0.108372200532892       0.130769791100783     
 -0.718852604719181       0.231220494372876       0.159250534043028     
 -0.141278468218838       0.741563290939607       0.272909198152802     
  0.203765453570073       0.248857819545688       2.965207105648206E-002
 -0.929880818452694       0.426872225633486       0.218496692242367     
 -0.436656224229991       3.907315262098893E-002  0.530111994884557     
 -9.113623766871327E-002 -0.612046147226503      -0.478792583943578     
  0.389342441920190      -3.074329432268739E-002  0.732104446362560     
 -0.618418893698957      -0.452385972352347      -5.801919211365379E-002
  0.222420938774651       0.790772024278250       -1.00571771208077     
 -0.462618158870436      -0.619210208803960       0.133283763930399     
 -0.524540868836161      -0.529300940453987       6.095864706673653E-002
  0.537815520280626       0.251647435321318       0.188323212572396     
  -1.29853644967400      -0.672921213580369      -0.949052501617398     
  0.158988988089821       0.325451024871388       0.127430925170787     
  0.953085058726551        1.65048121686646       0.605262213286704     
 -0.688401129053847       1.827039782406929E-002 -0.704376472511532     
  0.211545216081870      -0.139658199768627       0.880866238541533     
  0.301567607930435       0.160461500430625       3.892843806411845E-002
  0.290443099491489      -0.178173659835713      -0.318694870001452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.3422873242318        16.8571431534547        11.7854308575265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3612337023246       0.122811551348091       -5.33868924470800     
**************************************************
     Configuration num.    206
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.737061981782787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90621694715165       6.528528706138892E-002  7.854424061791687E-002
  5.204642581180652E-002   8.04992839951516       2.008019187056823E-002
 -3.748721442121656E-002 -4.285500277108280E-002   7.97534891946147     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50750569199936       0.668711862400724        4.61054589029694     
   3.55371725757661       0.410071843272682        4.60563403198313     
   7.56809806417986        4.52570173587165        4.72515056561183     
   7.32776342015192       0.253630437851358       0.638860704137249     
   3.58950397308464        4.68277332864178        4.64164873920431     
   3.25917786388179       0.285995975122983       0.612036847882127     
   7.23458438239758        4.36937205539115       0.664764259007110     
   3.40909560985803        4.28446090278867       0.710815618060801     
   1.44691748824656        2.37344532691144        6.50242372992802     
   5.43336635566580        2.40840677212982        6.63705942274968     
   1.53142608703873        6.40458960860178        6.56262232397907     
   5.50167447220421        6.44500031147780        6.54624950318958     
   1.43522129576284        2.42893289940028        2.51219824870539     
   5.46391149357238        2.52693440752529        2.59022537810309     
   1.47422911531978        6.49414729153692        2.69328968925711     
   5.54959210903914        6.49872657848292        2.71977947508605     
   1.61207175451147        1.91517251036669        4.52912463331063     
   1.03361418695792       0.403454163685058        6.90237493881196     
   7.37321956902299        2.79460072877670        6.32472792910294     
   4.98886989374734        2.64617558853702        4.53432029727369     
   5.68584554036532       0.472402325737586        6.15849270308633     
   3.46908142428657        1.92115683877105        6.81432103830764     
   1.18548212607807        6.71660764070459        4.60337495668723     
   1.82736717280482        4.20088089999790        6.11967975316380     
   7.54967495003877        6.14528790802263        6.98344156381069     
   5.63885931412302        5.86435097799179        4.73923634775007     
   4.98467046970743        4.38561886837194        7.08269381930760     
   3.36962818442778        6.68992063857218        6.15555026639117     
   1.29803181947459        2.97566642502536       0.552816763243636     
   1.17362747175708       0.606389500465228        2.25627696892710     
   7.30814895237067        2.76587207912103        2.95589924238972     
   5.86742680526495        2.14469725501531       0.662694398737369     
   5.70628657828953       0.302607439526587        3.06015750995349     
   3.52949534239482        2.20954686410527        2.16037757459058     
   1.98435690002128        6.30056782878281       0.668914461136255     
   1.61110178423817        4.36931063465221        2.96316396433121     
   7.52231286073595        6.31124897130495        2.27659216657602     
   5.38741470979997        7.02550622685834       0.497144092808644     
   5.28225834598597        4.64843987660283        2.34340185968770     
   3.42475468144704        6.64369881051661        2.92146511803958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.559765438476     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156617351138907       0.100743431841097       4.360607065389920E-002
  0.382519023989590        1.64914332417813      -0.282342185860797     
  0.828522506912492      -0.361947692854621      -0.818491428785678     
 -0.253650554120860       0.199729443652468       8.050290238084799E-002
 -0.497918481551544       -1.52461219650158      -0.715655495425141     
  0.597256691343050       0.536687114427905      -6.108929016176282E-002
  0.300136800058195       0.152132468885599       0.247857506377187     
 -0.831175732019099       3.652059012038222E-002  0.222444089295947     
  0.697897657351216      -0.504026427714180       0.626136132583994     
  -1.02093849327201      -0.334280125036251      -0.632825994169434     
 -0.675742536870151      -0.124827852583309       0.519382569055621     
 -0.281016634900414       0.585208523210330        1.64400831326992     
  0.396380550875969        1.29740613432545       0.856641383134927     
  -1.03554212087048       -1.03284683562306       0.539962331473695     
  0.593081373059078      -0.673641308214860       -1.18218490449199     
 -0.383943529570477       0.140932692596232      -0.695477536123854     
  0.216620246600424       3.531842574501843E-002  0.350144516546647     
  0.770963034784322       0.940226370048324      -0.306418779052186     
 -0.696070119046524       3.918983580419041E-002  3.523335425758145E-002
  8.803643810666585E-002  0.452399706646842      -0.118224396108579     
  0.160013317382789       -1.02614677816194       3.270523277914165E-002
  6.889694953144399E-002  0.142301803394810       0.343455952861544     
 -0.515839200375257      -0.121472387173405      -0.169372769603626     
 -0.364362312639735       0.756853419323675       0.387151006703325     
 -0.179200275081560      -0.469061024156558      -0.236757881280714     
  0.423829774264164       0.797861042962677      -8.651086485231713E-002
   1.02062302077261       0.415448648041164      -0.611203142692338     
  0.624124727825388      -5.074258794415683E-002  0.646613256256929     
 -0.103542509657913      -0.324281379767976      -0.339174367328410     
  0.158505649972746       -1.19913106488883      -0.459376321649704     
  0.195191979412433       0.143521185889553       0.253921132176838     
  0.108235860187036       0.599653078659146       0.426921562679181     
 -0.298059254474247       1.228639001097718E-002 -0.110840848323465     
  0.236379246321029       6.635985283753877E-002  1.450421198218735E-002
 -0.163237370973959      -0.120888779311992      -0.389064124863463     
  0.409198698381294      -0.386670382790450       8.970735829702819E-002
 -6.657883954687191E-002 -7.127527923553637E-002  0.298703001531598     
 -0.776942056133529      -0.537569020418397      -0.136175458849558     
 -0.162708346256457      -0.594918291934626      -0.554471023823403     
  0.201581940078557       0.399501395731388       0.319521363960897     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.4020082264173       -2.65311126998848       -8.14243800600341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.07845827588101       -6.98545131753306       -6.02888507176970     
**************************************************
     Configuration num.    207
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.737061981782787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91808219659929       4.780387028360324E-002  5.135999549400042E-002
  5.111127608093080E-002   7.99099670102831       0.138702883334925     
 -3.742749475907367E-002 -4.278673186004098E-002   7.96264365048640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51803955674069       0.487241427698012        4.51665517436960     
   3.61624877016460       0.590274760655130        4.56123323538969     
   7.61078131238784        4.38677802288665        4.58378354193076     
   7.27339276775239       0.349508985244022       0.522839492790380     
   3.60282483235824        4.58018463738691        4.62490252679005     
   3.20824867466884       0.254423787074657       0.596304163394908     
   7.15564473030876        4.34895398007819       0.622144424742076     
   3.44901490284629        4.24747203505668       0.682308882709789     
   1.46325734902328        2.32896201928193        6.63273161823987     
   5.41633676833128        2.28350017841135        6.56876000290214     
   1.46517902903582        6.26771815065900        6.62624658863671     
   5.36660789852648        6.36794187992007        6.61724521486588     
   1.47287309060102        2.34640770431745        2.57256435332964     
   5.40623767492145        2.34208584249177        2.59717371406572     
   1.48550135515970        6.29755486176550        2.59707235728510     
   5.38709662522727        6.44043083494535        2.64995837158358     
   1.62877511357704        2.16635020617091        4.62911925625539     
   1.15758244216950       0.172862747504581        6.93795386107406     
   7.34237571408060        2.54541204233478        6.16750747298482     
   4.98395203004350        2.56669487397303        4.49264146400014     
   5.63680570542686       0.354406910759418        6.36440107790277     
   3.47801043092008        2.11898613075618        6.91472583004018     
   1.05178188403877        6.55735534808807        4.40926620216644     
   1.67577093795384        4.31801197636401        6.25776974952606     
   7.41642152143551        6.23982407561180        7.04679247402615     
   5.76390904228632        6.07841372281172        4.67891215639624     
   5.05811427529984        4.41667139532206        6.92844319081707     
   3.34050672334925        6.74135376753602        6.30932956226736     
   1.20269376444535        2.76867724645068       0.599522794665918     
   1.21949795009785       0.395778129302681        2.23657210945077     
   7.46876416833606        2.56336901283612        3.00021592405192     
   5.80215124670710        2.19902972782710       0.627383294749241     
   5.65953835827340       0.285233887359133        2.80122586280614     
   3.46135043080863        2.06993531355196        2.22762453378989     
   1.88854370899915        6.03897935389266       0.787010997761374     
   1.98242777352226        4.29203741689365        2.86659194689287     
   7.41840692815533        6.12810233428214        2.12309696993337     
   5.11336097131040        6.77701164460270       0.623212078169775     
   5.23405469619525        4.39628217456471        2.39378106362268     
   3.47190312966278        6.76068275387946        3.09712974274216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.356111662491     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.124933526819446      -2.992001756117614E-002  0.273200863913915     
 -0.805606910472220      -0.597722495101914       8.274536146587992E-003
  7.587979663705477E-002  0.296037471970766       0.245801197748835     
  3.810656764072316E-002  -1.17822532669425       0.241314358522683     
 -0.301822899646351       1.951587353173649E-002  0.115606780729046     
  0.115503694629964      -4.501638320473009E-002 -0.333900338811225     
  0.706119810206546       0.340225506370552      -0.185264585342259     
 -0.805690710080722      -0.427783150318837       4.262548213687801E-002
 -0.238744627746022       3.411798181477864E-002 -0.554553776981546     
 -0.355031494501498        1.07709284038138       8.474617856821945E-002
 -0.567479121125407       0.421748989129265       0.270395982954006     
  0.533237098165613       0.579935379276634       0.601854748708348     
  0.703533033182762       0.101049238974092      -0.186424451112589     
  0.418501371989193       0.121412336495388      -0.420661822998867     
 -2.780573548532036E-002  0.410807431140937      -7.227494251336418E-002
  0.932034593891122      -0.972086565839127      -0.117002406191981     
  0.595984653288348       -1.12000123911386       9.288807391748106E-002
  0.249694979627910        1.34019581272429      -0.356660620680046     
 -0.123963294662947       0.131622182594626       0.478871153640875     
  0.212874285821212       9.752837928317301E-002  0.427436458689228     
  0.100117112526138      -0.678413117192349       -1.01075635253937     
 -0.338963164348391      -0.262182397785918      -5.783187324786861E-002
 -0.373498355858304      -0.456089088699533       0.783515483560931     
  9.741983107629565E-002  0.917457257827077      -0.154175244588168     
 -9.584487629068937E-003 -0.972134911932470      -0.272490989023653     
 -7.874749009433217E-002 -0.424406866463671       0.354124347658874     
  0.575412677458952       0.150193594479825      -0.393239233326789     
  0.458332242058600      -0.512227870470553      -0.390338924584187     
 -0.132045230577968      -0.145888461828076      -0.466295835630715     
 -0.266381880824165      -0.120996136031914      -8.443033098462818E-002
 -0.897828449472808       0.310142445015832      -0.230206137252539     
  7.829982469829057E-002  0.419383641732106       0.534237986526137     
  0.361519465694191       0.973807454125858       0.477575125585472     
 -0.165077505661401      -6.262656864263252E-002  6.473176702464155E-002
  0.679281544082728       0.123338713825932      -0.347374891762289     
 -0.770611680074073       0.365939445686002       0.402180151904850     
  0.194308792492840      -4.289850658400255E-003  0.776968560896895     
 -5.087731326960172E-002 -0.412816084221174      -0.130769720255058     
 -0.258990223610271       0.710932408480686      -0.208227588463974     
 -0.438332889005101      -0.529645083877657      -0.289057763797392     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.54888192841956       -10.9630181271984       -5.19919796137186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.58573300131844       -12.7019405628688        1.86248587382308     
**************************************************
     Configuration num.    208
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.737061981782787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91831847608491       4.456945537338659E-002  4.934611731279843E-002
  5.106169601729681E-002   7.98320986767676       0.138519421156079     
 -3.741085339311961E-002 -4.276770761986461E-002   7.95910322475945     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51839429223668       0.470919989576711        4.51334928813844     
   3.61812601805451       0.596248934181726        4.55883187187145     
   7.60815582537282        4.37986394331455        4.57363200045833     
   7.27050716185614       0.352127686192827       0.515822666967471     
   3.60583476643996        4.57207168688996        4.62366004376653     
   3.20650065758462       0.252136073762004       0.592002600520026     
   7.15733163331849        4.33742438284712       0.615201515159184     
   3.44137272130745        4.24243332318061       0.663806558851536     
   1.45724330089535        2.32999269364541        6.62260117842852     
   5.43817843171339        2.29036721367961        6.57577640396326     
   1.46529021317202        6.26601802723247        6.60584594645122     
   5.36224475647529        6.37107997453274        6.59696495973581     
   1.46723549262010        2.33542246764921        2.58022386236641     
   5.40761481137464        2.33031478175305        2.57750527211572     
   1.47374779729523        6.28806763364944        2.59594058779102     
   5.37906618849996        6.42136741189567        2.65451118893360     
   1.63060392156593        2.16227562724420        4.62297910504623     
   1.15825804978428       0.178776220806971        6.95809298153243     
   7.36500191858895        2.52404945351027        6.16634038567243     
   4.98459434970594        2.53976082620264        4.49599556483398     
   5.60854545650209       0.336008357917756        6.35922976908094     
   3.47830776671953        2.12899882020817        6.92205056184619     
   1.07501119359502        6.55473978422010        4.41372199949578     
   1.65792461193210        4.33488060808053        6.22762641092899     
   7.42996880263465        6.24000314993704        7.03960577134067     
   5.76881993560920        6.06820095808650        4.64808708884986     
   5.06033390455751        4.40345050790734        6.91882531582192     
   3.33003556120634        6.73864375902895        6.27467074097988     
   1.18292444113474        2.77133100932264       0.595724657961410     
   1.19637191160178       0.376824733673762        2.26268572757814     
   7.49240529431562        2.54950555002056        2.99717554200928     
   5.80303957354615        2.19021985759692       0.614064280626319     
   5.67327607286496       0.285895493969058        2.79904863327745     
   3.45551802958969        2.02912966174091        2.22032881602619     
   1.91795105981419        6.03558011605900       0.766627675756976     
   1.95628083675647        4.24700898860232        2.83840528371728     
   7.40469321998165        6.11271635747363        2.11948565653592     
   5.10200383423772        6.77192137624894       0.608135543913841     
   5.23924432725845        4.36589407998237        2.42990616530481     
   3.48100256037297        6.74344944852050        3.08121168651930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.288002619403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.132012696257746       3.618930256897278E-003  0.227985413722762     
 -0.848476281380423      -0.647275146147744       2.008197565267622E-003
  0.124764325616211       0.255447160965347       0.216249041609200     
  0.101030787321672       -1.32980771950627       0.274195883830363     
 -0.397767055442844      -2.970819278402298E-002  5.478554563421206E-002
  6.704137528314569E-002 -9.819682111368382E-002 -0.383434215033136     
  0.742779937139953       0.480400168866979      -0.193711175942205     
 -0.768681367326941      -0.465555885700241       0.154487933024991     
 -8.511547392988704E-002 -5.207309512307127E-002 -0.458364273018573     
 -0.668292932137805       0.831364642243877      -0.184007893535504     
 -0.598547124680869       0.603567242412989       0.410047034794592     
  0.526073327136166       0.360166915721895       0.725736654259855     
  0.801174895826687      -7.294287715928796E-002 -0.350642381796434     
  0.408346316942065       7.677727481399496E-002 -8.800518176136943E-002
  0.209878468744995       0.329472512323843      -0.350293316223711     
   1.02800738189097      -0.765461123142025      -0.340802912135611     
  0.656108073290022       -1.11542870091844      -0.169690011117908     
  0.300847451972158        1.13974450939919      -0.473483675217852     
 -0.161862516514272       0.166882847335292       0.483260945981013     
  0.334947503054146       0.233853727242051       0.311540474057965     
  0.216824679329962      -0.433066010031701       -1.02846367158910     
 -0.507533649121350      -0.182303555218123      -0.119215671712260     
 -0.489938754542956      -0.532651721180286       0.653139206149211     
  0.181589451498563       0.810920094183512      -0.135521032513966     
 -8.213895399293338E-002  -1.02273913789539      -0.293530838082039     
 -4.155031641336864E-002 -0.406551088090417       0.267988568776715     
  0.613758510214619       0.347717809423548      -0.462627142742672     
  0.467451787158937      -0.600038703619711      -0.352758724432578     
 -7.060339426778445E-002 -0.198944100455540      -0.167129487133614     
 -0.210766566696574       6.144262180459630E-003 -0.209317156129924     
 -0.866765482526042       0.352992892521754      -0.231632575797264     
  8.768721891675718E-002  0.495127333624849       0.671808982708518     
  0.306186263495138        1.09790561252082       0.415628202500821     
 -0.555174197270626       0.110735838097070       0.114640378341995     
  0.446996835395687       0.104532740688791       2.089524758088878E-002
 -0.586581476082278       0.789225242088876       0.568006267412224     
  0.140048414871462      -3.450351200891347E-002  0.774949392141064     
  1.204514345754404E-002 -0.532077326300624       0.350670762374342     
 -0.310425737898708       0.535663131219680      -0.418844487258449     
 -0.396014730720388      -0.593625307373660      -0.257523452654298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.71041142519332       -7.39145055128745       -4.91360429941011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.34151517274467       -10.9525656988560        2.38029817276083     
**************************************************
     Configuration num.    209
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.737061981782787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94400982125065       8.485491299194190E-003  5.797282960340974E-002
  5.077071740996752E-002   7.92796214511426       0.124187687193529     
 -3.726573618263170E-002 -4.260181109886842E-002   7.92822975482521     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52629580962024       0.342794536633277        4.51068697043308     
   3.61098944291508       0.583910950646633        4.52387298974315     
   7.61172706700450        4.33576097161810        4.53790544916942     
   7.28857623674145       0.305289008304536       0.500090942357591     
   3.61092116075589        4.50356677172160        4.59445978678517     
   3.20659909461785       0.229450842985688       0.547106162266639     
   7.24658334655581        4.28301970964172       0.567508883019062     
   3.35632908804540        4.16720044387496       0.527449732012121     
   1.42123701925375        2.36753333083323        6.50810531880020     
   5.45787993310133        2.38626875507022        6.54151806466635     
   1.43811734466613        6.37180811019061        6.50473085160299     
   5.40141809892372        6.34301859029121        6.54290090986706     
   1.46303638613947        2.24325879971728        2.57199177934498     
   5.47237200827644        2.29513362730495        2.56474970498152     
   1.44917916128764        6.24594890293180        2.55543418198998     
   5.45289244097927        6.23825831144210        2.61176593417577     
   1.78912279104478        1.82874176414904        4.71363874036629     
   1.24249007482989       0.340883190763214        6.85157930869175     
   7.38078596507452        2.44850377172150        6.29031044541665     
   5.12059921643888        2.58209563249716        4.66001812917796     
   5.64690193806376       0.333251179318500        6.09756026318511     
   3.43626121793689        2.17518005770929        6.99484491667100     
  0.984527236014833        6.41025344342849        4.55721574482950     
   1.71270180851848        4.33862259330488        6.10296388146701     
   7.51269173526751        6.02259762658344        6.92527069845543     
   5.77898722942696        5.93956925303929        4.60006594008830     
   5.26809721199599        4.43976102687174        6.75180055453287     
   3.37052112560646        6.48045313247490        6.04042868529563     
   1.09778456230937        2.71872647736439       0.385604548346393     
  0.990955507617932       0.315685105415494        2.22450749452573     
   7.48299917212044        2.60835555298514        2.96420145950083     
   5.86004592895126        2.25490770823182       0.551164204352494     
   5.81395043180592       0.454452526542401        2.82017287794488     
   3.31647071112777        1.88379146431113        2.27605066604145     
   1.97828234643274        6.10133696953350       0.581611730633648     
   1.66461061242859        4.28077017100533        2.87706333333746     
   7.32009164443676        5.98192999733796        2.31152286305349     
   5.11166549094896        6.53066860754645       0.659699246164510     
   5.08706368562676        4.12076176307652        2.30846681439618     
   3.54607563799807        6.46877036747929        2.97298759349153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.690988118629     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.625845046690371       0.779550322266746      -0.162981525763713     
  0.894500836517170       -1.41159186002483      -0.258078563137519     
 -0.294656684348075       0.304629946604105       0.459370333024400     
 -0.110206280577390      -0.162481913185295       0.259909883728475     
 -0.268202253983944       0.254562480309044      -0.574502556466475     
  0.429871518701587      -0.126786214874495       0.155695792628990     
  8.998256870932719E-002  3.791525666966426E-002  0.309631484318235     
  0.259769613194612       0.185409830124760       0.604732355950816     
  0.190802163111066      -0.479382554257314      -2.336121762743041E-002
 -0.399773526211622      -0.410446568780507       0.103703727026064     
  0.618695537183468       -1.67139898383679      -2.056953963870718E-002
  0.445477838357326      -0.223462657703332       2.974324148257129E-002
  -1.01656662580848       0.895061311522365      -7.154048514554963E-002
 -0.122198464469483       0.308846114268196       0.187532780863751     
  0.180838185116943      -5.761849545425539E-002  0.349787699121359     
 -0.488260694333573       0.336701968928303       0.320736091374020     
 -0.886424570468095       0.714291559779846      -0.558767866398927     
 -0.239758172404966       0.515396389048899       0.216072244222304     
  0.500842946037734       0.353869523043961      -0.574610659988936     
 -0.439705794311053       0.111034993195882      -0.613956760887207     
 -0.289836687114233      -0.418652061247351       0.736662326494774     
  0.207450261363413      -0.157816770241786      -0.442717306509326     
  0.245138509268674       0.367150617817611      -0.309231826767490     
 -0.197754955213186      -0.914189184024478       0.422838054494228     
  1.372406970154352E-002  0.807866230302215       0.243239325360875     
 -3.205999764838582E-002  0.113223653818784      -0.467071635177677     
 -0.510884129370712      -0.685549555032206       0.531129506311801     
 -0.251920213363048       0.630011122703894       0.626791933076234     
  0.435196848506737       0.230803474815560       0.835219042867755     
  0.574914040220734      -0.227988089586271      -0.280027048175782     
  0.254371724480645      -0.230887424175893      -0.208215836276364     
 -0.142148536221717      -0.650308466475472      -0.229623336225130     
 -0.364322929423393      -0.452761346954577      -0.221433027048266     
  0.788818345515695       6.774547481832349E-002 -0.106987699635190     
 -0.348129284990940      -0.165014375304218      -9.088402761822680E-002
  0.527748244911997      -0.296995624683721      -0.194684879775832     
  0.221003802437508      -0.118020949992868      -0.443462231014130     
  0.141337835924143       0.645754294506424      -0.481917325208051     
 -9.475582867251099E-002  0.661997556722466      -0.111092887179271     
  9.841519412589717E-002  0.581857196962024       8.186943217859255E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9233528508357        21.4451131887160        10.3572348811050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.22509461479171      -0.486250097258462        1.97807198363266     
**************************************************
     Configuration num.    210
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.737061981782787E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94859377089784       4.462387629289301E-003  6.210105125645909E-002
  5.076111232158650E-002   7.92596642013013       0.123475792586729     
 -3.725585297329570E-002 -4.259051271434984E-002   7.92612711679134     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52542039455025       0.333683059665354        4.51488464120207     
   3.61126557646819       0.573702680851455        4.52178517343932     
   7.61297838799679        4.33620698848545        4.54150413829171     
   7.29313961714706       0.295612748682132       0.503584787469824     
   3.60866738597391        4.49869954716724        4.58898635755388     
   3.21032971491998       0.226540467001491       0.541924990195823     
   7.26075395888801        4.28108848170096       0.566467562308546     
   3.34835814471911        4.15869193446326       0.516996247253511     
   1.42388408705282        2.37171065807659        6.49746295424254     
   5.44089004511742        2.39674462211267        6.53025558250670     
   1.44260685424396        6.38024880539380        6.49879678797078     
   5.41448483799734        6.32842889862808        6.54485527557162     
   1.44862493677725        2.24366121279254        2.56807425179742     
   5.48251305469256        2.30643707599415        2.58431339690338     
   1.45481338895820        6.24588645703744        2.55963290986602     
   5.46509695023284        6.22834096467648        2.60657979917874     
   1.77446699860814        1.80525836339273        4.71613222000745     
   1.23166782332537       0.330240663087707        6.82706926637741     
   7.38445142427985        2.45483010353472        6.29139105577160     
   5.12926200995732        2.61062753916080        4.66489797320977     
   5.66636520821631       0.325724060039052        6.10139869021628     
   3.44337695146006        2.18474378882802        6.99568789535246     
  0.973597552663665        6.41596139462816        4.54303595815328     
   1.73240091422096        4.29114596116273        6.12110094331102     
   7.51369965608916        6.04256279457610        6.92377950786132     
   5.77827482695592        5.94005936159009        4.58734302050852     
   5.27204017830109        4.44484274140166        6.76581010424565     
   3.37691975490061        6.46781543303314        6.05028579635591     
   1.11792221000676        2.72677248796511       0.390896147519937     
  0.984067081632727       0.302040807111602        2.19310175886676     
   7.50241393469276        2.61756581059225        2.95945081384357     
   5.85992113460656        2.23950053868173       0.528204458919730     
   5.80866398888717       0.426781954337417        2.81560883722880     
   3.32492605971522        1.88815603238216        2.29137023205847     
   1.93501737190706        6.11373736043651       0.562522044938379     
   1.65405133974884        4.30049525707329        2.88366709869146     
   7.32844876772943        5.97904402980634        2.32946049869358     
   5.12771885658022        6.51999026206245       0.666152233862180     
   5.04446190040683        4.09323306920614        2.25202765491283     
   3.55580808570272        6.45611090564113        2.97270072978634     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.701159758763     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.654881482763227       0.797976079447323      -0.138407553564082     
  0.923907212503382       -1.37752390844521      -0.307493703551423     
 -0.242562412393342       0.318952282466569       0.529825094404287     
 -0.214475826824217      -0.143233842944040       0.113499290080510     
 -0.323400698103135       0.338378904082122      -0.598609553768152     
  0.404054874286219      -0.105813219914095       0.239394477219573     
  3.297681450963238E-002 -9.303673388937905E-003  0.253022600227649     
  0.153363763808839       0.327726853716487       0.611825676340322     
  3.766993842487353E-002 -0.756145543505369       0.194605181135741     
  7.042354437126552E-002 -0.566616649392293       0.443272641774227     
  0.465027017441486       -1.90999126285515      -4.304244904709267E-002
  0.403153281158140       4.558174553696931E-002  8.899824960226710E-003
 -0.523899067900669       0.796664421226914      -0.129077578939359     
 -0.202704789498337      -0.295352833262846      -0.224819711264509     
  0.105692789155621       6.933338134757733E-003  0.159522561731708     
 -0.614582951333218       0.366671048239926       0.363636269345666     
 -0.747431545867658       0.724981322958240      -0.757151120301384     
 -0.116428519461190        1.01772168223113       0.345042639763538     
  0.459348359378179       0.402754731683817      -0.578193723422538     
 -0.456291393519662      -8.012949533958157E-003 -0.798699501808517     
 -0.467574678819278      -0.325202909911218       0.643929975815073     
  0.123873933731622      -0.360444940243961      -0.551699144508913     
  0.436353597225219       0.206763832817296      -0.120446003044969     
 -0.276419577344687      -0.461741448666976       0.192950297377543     
  5.039851732109236E-002  0.600162793937346       0.181675823049925     
 -2.700172185238817E-002 -3.772516693556348E-002 -0.402527432156608     
 -0.473473365887384      -0.840050756508077       0.423034675145661     
 -0.276313638111909       0.669089513470733       0.548504835501524     
  0.363647477414899       0.172381447316817       0.758690849629028     
  0.706799738724144      -9.098167208027867E-002 -7.399743640890855E-002
 -0.132981902024306      -0.261165778195573      -0.214968715118377     
 -8.694130686270300E-002 -0.585211243213608       7.675684118590691E-003
 -0.333587209094879       9.953850705684600E-002 -0.119640356261299     
  0.545240829901467      -6.337430936531695E-002 -0.115394794443518     
 -9.554312052425849E-002 -0.271432063055419       0.140725066395938     
  0.567877155547589      -0.426516275708873      -0.175793909357991     
  0.171262607012956      -0.280973058345220      -0.547795739495133     
  6.838641662164784E-002  0.706666734824100      -0.510464326524344     
  0.196715526207407       0.978681316188246       0.223236822322621     
 -2.269891021908434E-002  0.628792427266946       6.151710813761719E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7470358187469        22.5244671976184        11.4822800661010     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.61695903923056       0.403748953216697        1.22504449055308     
**************************************************
     Configuration num.    211
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.766361544635319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95312267738616       1.971454600187147E-003  6.682554812933478E-002
  5.075679549806179E-002   7.92463385935762       0.122551086231221     
 -3.724517269215469E-002 -4.257830312542200E-002   7.92385490291842     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52347398656672       0.327473520291925        4.52054218680026     
   3.61273294149845       0.561847197420147        4.51990571433064     
   7.61454261870404        4.33913397343227        4.54587355286419     
   7.29676144249183       0.287946663076975       0.508068308324582     
   3.60580248924792        4.49488476036574        4.58255958104399     
   3.21423714896484       0.224508568103591       0.537555495312236     
   7.27556157791024        4.28016523308747       0.565967083215961     
   3.34137100494530        4.15101031780653       0.507304917526471     
   1.42842220113012        2.37250611288249        6.48639771806516     
   5.42364515131383        2.40637945985548        6.52138661170886     
   1.44967925939275        6.38120271864123        6.49343191405700     
   5.43051602367845        6.31573954104667        6.54885228410431     
   1.43245752759371        2.24876328180064        2.56488653757654     
   5.49056680783329        2.31854881864691        2.60314753061538     
   1.46145460356624        6.24657899076873        2.56579931340842     
   5.47413261012293        6.22070815355080        2.60445753511759     
   1.74987993423434        1.79216341169546        4.70552075995256     
   1.21777315637378       0.327126534072121        6.80761462724997     
   7.38995327183910        2.46899291194751        6.28435262147292     
   5.13139950293523        2.64441473815846        4.65752964887817     
   5.68158348893312       0.311475154867445        6.11316537566807     
   3.45310473320264        2.18924728494908        6.98784371874907     
  0.967189096053826        6.42637857882243        4.52332781909736     
   1.74613355815923        4.24566078411410        6.14098209893899     
   7.51503484606355        6.07428119974692        6.92696583917579     
   5.77697363968553        5.94259341380397        4.56487311743645     
   5.26939888296280        4.44156133085597        6.78601157289653     
   3.37938540096499        6.46922162134180        6.06531010996970     
   1.14178458632713        2.73763138500705       0.408760102250296     
  0.986613590726663       0.287379134996456        2.15912195882081     
   7.52334486784111        2.62513233955952        2.95146966889396     
   5.85684868282377        2.21978108253495       0.505705881536532     
   5.79880659302302       0.403129613978069        2.81132040812720     
   3.33992530853670        1.88992682848865        2.30605128392587     
   1.88908980302915        6.12376362896762       0.547450276435435     
   1.65121030573020        4.31603250774578        2.88532063252355     
   7.34145036056303        5.97740444477043        2.34041453783869     
   5.14434095528556        6.51871839119629       0.670189547752169     
   5.00423886204713        4.08447861349771        2.19850704258515     
   3.56368008628650        6.45439999112048        2.97305897096587     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.710808711519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.685219130153880       0.833986201767306      -0.103627650667244     
  0.854775843028714       -1.24740594589372      -0.357867266740697     
 -0.205796793482872       0.302297341942174       0.525166082509689     
 -0.294317860361153      -0.155931771979316      -1.112373567355874E-002
 -0.360731741200268       0.441106519051354      -0.603910264364652     
  0.376194273711500      -7.318590042387306E-002  0.304279291710692     
 -3.143004156851105E-002 -5.071749859621866E-002  0.197393745248457     
  3.897825932628050E-002  0.436551910924078       0.606746428019942     
 -0.153036593911914       -1.07986879822462       0.448093206831035     
  0.504106903053596      -0.710398675425938       0.635376614587115     
  0.258783265632483       -1.87115314544005      -3.804008261643293E-002
  0.290106123317155       0.199034712649633      -3.944393408749316E-003
  0.131812380127003       0.589279516953493      -0.221227863284926     
 -0.337499962300267      -0.617942211174770      -0.613999864971476     
  3.118655978692305E-002  7.863536515166746E-002 -0.102816671055440     
 -0.629727435148984       0.406101501129193       0.259825896272810     
 -0.522832828053397       0.670456062358669      -0.847223546274882     
  1.891619063483297E-002   1.36062543768080       0.394747147993648     
  0.324553618889832       0.430032061147892      -0.529547157396812     
 -0.402440837921716      -0.162230404964334      -0.836469169150195     
 -0.578068436374906      -0.146304697192196       0.459501642882591     
  2.885653982475297E-002 -0.534953722720789      -0.636942867318823     
  0.599226331570259       1.714597880629937E-002  0.110246627323385     
 -0.289743766473394       7.168310465056621E-002 -7.889616798852679E-002
  6.909497481699986E-002  0.300725793150466       6.054827440649666E-002
 -2.177372567164891E-002 -0.202602682672468      -0.180398239907328     
 -0.389527307021594      -0.772543662354398       0.258509975331349     
 -0.241161918296418       0.584281410374577       0.443804988188454     
  0.284628724912122       7.910175096764298E-002  0.521219008725440     
  0.794886482886079       2.735874691337535E-002  0.162846767244392     
 -0.570990874086575      -0.242687327530883      -0.189814185112592     
 -5.371504313157106E-003 -0.473208611877541       0.261812936166498     
 -0.261587300919701       0.544892043820573       1.575099778478229E-002
  0.193330518853507      -0.135677669312158      -0.101184327030249     
  0.165750232730949      -0.386071727406225       0.376171222739083     
  0.580860263689035      -0.436068109699689      -9.800821606354283E-002
  2.877730725913877E-002 -0.416398654227509      -0.600343072404819     
  3.750929585191801E-003  0.731033419835103      -0.471008222290137     
  0.537823814937058        1.00466608716488       0.563733809999224     
 -0.137561344542216       0.635696351706403       6.364964409590829E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.7071840908770        23.0225960762325        10.8343760864520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.67260866120569       0.739539931839488        1.06410887635250     
**************************************************
     Configuration num.    212
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.766361544635319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97440907117766      -3.794172768995306E-002 -4.727074162720118E-002
  5.134070543471591E-002   8.02619405799795       0.138391474883315     
 -3.727384906876875E-002 -4.261108566789858E-002   7.92995575924783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28504721263170       0.373006215340309        4.18534435116138     
   3.50291605481173       0.355450285017796        4.21895888364433     
   7.54544057004886        4.37413803214081        4.25629338285256     
   7.34957981035476       0.154227694143283       0.200611755734030     
   3.53396657554159        4.48781099225786        4.35709263636781     
   3.23458373764630       0.286689261049990       0.290989310061806     
   7.27147837022569        4.29298482299722       0.312978583937967     
   3.22872110509948        4.25367403385815       0.330004215649554     
   1.35893688741918        2.29816154024993        6.18658646245917     
   5.28550095858219        2.32876720488696        6.19919413106126     
   1.31363735344677        6.36012529830612        6.22904969853215     
   5.30685766980112        6.28366515563271        6.28520266082280     
   1.38962885346157        2.38327698798774        2.25452062104718     
   5.36105476354948        2.24801941921715        2.22354082816771     
   1.35564858803654        6.35750684749886        2.31866451511596     
   5.28990310789064        6.40638310498294        2.22875640163669     
   1.68801467322485        1.98535114262184        4.21032860760838     
   1.03646458605368       0.395396044918667        6.46803185827928     
   7.22607338556826        2.54664826438887        5.80213195856906     
   5.00416091905414        2.67586965145858        4.30354149515850     
   5.42086124104935       0.161846329308272        5.82336169073156     
   3.34787936513110        2.12684452004493        6.65845627244710     
  0.814577141481355        6.46317251520379        4.23607055326946     
   1.48829278884969        4.29443288535881        5.99961050970688     
   7.37902028838353        6.11931420154627        6.70837598592954     
   5.66704190567883        5.99470003004213        4.18576269779421     
   4.97237608430039        4.51544885289926        6.71035422107004     
   3.20366687274936        6.54688851010478        5.81945262186812     
   1.10188689970845        2.71972053825702       0.223904224274217     
   1.21837725078913       0.369659181042309        1.96922367960789     
   7.27288737118227        2.55035639535454        2.54918728629509     
   5.82002357309598        1.94506617334883       0.183576404470862     
   5.59989999102371       0.272846743603252        2.55128404637767     
   3.38096847357369        2.10206716722106        1.89873137191703     
   1.76589041034622        6.17468798827697       0.338102065553647     
   1.65351668353192        4.29490763111501        2.62836321586554     
   7.34526355303523        6.08026066237716        1.85993775108947     
   4.94778804248965        6.88888080559316       0.367805533952760     
   5.14687429381825        4.47869419492494        1.86889225214775     
   3.44677472616212        6.64719865407045        2.80498998224379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.584370224795     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.721755615000192       0.357984112303643       0.218463265297037     
 -0.418876900224461       0.829375894573972      -0.120887063253957     
 -0.573817746673170      -0.521282885299808      -0.490652078886979     
 -0.183723677236161       0.354162640364587       5.811012699643577E-002
 -0.725010265750463       2.625918421882363E-002 -0.619821098086069     
  -1.13173527988379        1.08122726298187      -0.308129908531878     
 -0.333308547645910      -0.800993760930668      -0.145655660661207     
 -0.137776770937961      -0.403274108090576       0.135848964497988     
 -0.572381804582504       0.612707892876391       7.491230324380720E-002
  0.662064153459368      -0.336737941404333       0.875424645239880     
  5.690250414580547E-002 -0.151823073304461       0.549933810601563     
  0.116451606845624        1.57101780703072      -2.587036325291869E-003
 -0.256065692776214      -0.827106247494587       0.242747034296164     
 -0.172846984116379        1.30610437247836      -0.388851716158434     
  0.432882945640000      -2.417822409987968E-002  5.683243546354280E-002
   1.27919983564316       -1.04711777478573       0.816894810564913     
 -0.237740502287193      -9.277450991862164E-002  0.332256517993385     
  0.124575463953073      -0.123877319315661      -0.142354070087406     
 -0.237821922136301      -0.177135865959533       8.595654776297589E-002
 -0.430991844995921      -0.319823576972296      -0.303791619751282     
  0.416434485309748       0.175528511999832      -0.399158451058823     
  0.820894682514600       9.447876616340829E-002 -0.367667931596979     
  0.124607606882549       0.661497442772609       0.721420919929977     
  0.452224716450446      -0.426912928436468      -0.449185891716702     
 -0.120010683993327       5.051737778167006E-002 -0.494282871362002     
 -1.912572289931673E-002 -0.388667789751964       0.337432922448603     
  0.384327103491146       -1.17629053943515      -0.470484098434690     
  0.123441259305600      -0.185082692050427       0.260298531412714     
 -7.543630463022166E-002  9.066916523511905E-002  0.798535507474460     
 -0.526463920895268       0.235465108176300      -0.265358641376332     
  0.316586836053062      -4.311373180133841E-002  0.109741257301854     
 -0.282382087490792       0.623008400433174      -4.741701895832202E-002
 -0.225778551113262      -0.296832229366095      -3.437272753236800E-002
  0.900348315233639       6.832809898521419E-002  1.883008332828073E-002
  0.191693343671696       1.338427595446225E-002  7.825300905460089E-002
 -5.288329689578725E-002  0.343645090392646      -0.186670470972172     
 -0.365383162434872       0.515999742370185      -3.862977539937239E-002
   1.23541825621956      -0.967265716266626       0.209867358314402     
 -0.387108068707563      -0.257204945156137      -2.973296699961651E-002
 -0.860412458418288      -0.442941850837634      -0.616933672930815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.96228407293914       -9.51739571701535       -15.3010379827370     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.11412223549938       -4.40669162752279        9.85786298504796     
**************************************************
     Configuration num.    213
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.766361544635319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96836374277961      -4.916163947876596E-002 -5.527261878452743E-002
  5.127333992568030E-002   8.02152601582880       0.146349792823223     
 -3.727235790458772E-002 -4.260938098416386E-002   7.92963851629505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27797537767291       0.354992707807713        4.17642104558070     
   3.50265768570220       0.347456430916951        4.21517617311860     
   7.52860164935528        4.36201322203797        4.25138734589406     
   7.35072334615056       0.148361935645856       0.194306503397916     
   3.52617660713210        4.47892627786170        4.34363596404695     
   3.23052596553921       0.278099153626769       0.286458354602748     
   7.26834721522311        4.27742601536399       0.306083366508434     
   3.23250825821038        4.25251285511760       0.320621003487395     
   1.35609653646865        2.30861783609907        6.18692209553916     
   5.28460427575271        2.31125255293095        6.19164162211379     
   1.31565775361307        6.36469379090715        6.23725118213123     
   5.32420431264537        6.29089727318372        6.27541257998096     
   1.39521219511273        2.37822506540190        2.24863220869039     
   5.35667126147509        2.24223049825930        2.23374853471240     
   1.35242459725845        6.35163691958553        2.33318914483519     
   5.29751706330520        6.39088519852330        2.23186935353497     
   1.65542209726142        2.00171558113596        4.24127520364442     
   1.03657447431002       0.351386733209268        6.45626092105418     
   7.23735888216981        2.55273735232408        5.80788924948368     
   5.01649244254875        2.67453999141325        4.31935810457145     
   5.38793098948244       0.165216604751242        5.79887472964913     
   3.37410422300286        2.11978360486707        6.65687726027641     
  0.800530497301429        6.50479877565691        4.24089453106917     
   1.49699451584928        4.28081472832307        5.99538083621768     
   7.35606689719071        6.09538063397122        6.70174551064710     
   5.68196792299412        5.98047429213165        4.19846560439083     
   4.95449215961638        4.48900113999661        6.67884919833473     
   3.19064151782589        6.53596048716557        5.81268099970773     
   1.10411799724913        2.70859644704706       0.223429831640659     
   1.18621981226116       0.336983096914181        1.92983975910751     
   7.29578865229707        2.53288138224337        2.58047875783528     
   5.80777427509374        1.93217462592833       0.162473967469207     
   5.59865717283047       0.227374552056752        2.53540418652157     
   3.39373563420077        2.08204852666426        1.91531615442644     
   1.74893418907246        6.16978578291088       0.343652422794943     
   1.62634727991617        4.29270454081159        2.63651716235865     
   7.31516645351956        6.04334693432341        1.81292426169360     
   4.92482102705409        6.88179904009357       0.369162596664602     
   5.14770115418232        4.48642754516383        1.83602244006303     
   3.44708743929719        6.62100264781021        2.80518276938392     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.649029750755     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.778160064161371       0.566475209949452       0.271030145566371     
 -0.595176782873009       0.880708912396491      -0.100665852375819     
 -0.427905885003389      -0.603733251017743      -0.373724982673812     
 -0.260997237546536       0.279872885839979      -5.127186756447119E-002
 -0.661528778518099       1.461848393580783E-003 -0.350298776231890     
  -1.16208433283037        1.17353517982717      -0.389207649504527     
 -0.380523643081301      -0.896948243824754      -0.326298092118883     
 -0.111448633377400      -0.328910661170272      -1.001816880997749E-002
 -0.469078200808721       0.182378406597808       0.141902422897786     
  0.825055435033803      -0.152227368178479        1.04256630282305     
 -0.122751495520802      -0.374534051282919       0.489932745431243     
 -0.280220753429715       0.835335900871140       0.137994048675318     
 -0.393212822266217      -0.846393973933142       0.396390021522915     
  0.122067316255035        1.08293885323860      -0.443490833530471     
  0.351513543368485      -0.108880796615275      -0.108457857890847     
   1.10821481423368       -1.09641808907901       0.621090300934714     
  6.129469116931906E-002 -0.306870869612710       0.130107261997118     
  0.124332219869495       0.446612566336736      -8.059884101362698E-002
 -0.454325882030991      -0.280121306556902       0.117021492232470     
 -0.504355942522680      -0.305398906218341      -0.658397728288551     
  0.585522650325877       0.184179040194942      -0.353578712392662     
  0.394907062911187       3.346269945939712E-002 -0.352409513050788     
  0.184379576867429       0.339858049170309       0.511178901056837     
  0.450820270993130      -5.631540960074289E-002 -0.427808777431058     
  0.101006051270032       0.141403503801704      -0.535693967817173     
 -0.133820158364863      -0.335835792199962       0.161108041076140     
  0.469760086734076      -0.656427857773652      -0.444886421755941     
  0.228158129407344      -0.174787774973955       0.238929735490642     
  2.443738806422280E-002  2.272350251038796E-002  0.602238736243853     
 -0.293560386157196       0.255011738656038       9.241014402159974E-003
  6.357691024605006E-003 -0.115887782024075      -0.129131224283811     
 -0.171757164760309       0.581627052319157       0.198312101062428     
 -0.205982157975612       0.142098900505881       5.906928232086216E-003
  0.524652034520423       0.122822872974997       8.243399952761528E-002
  0.306248402224407      -0.143934526255937       0.203017508754425     
  6.751111023627870E-002  0.709515307217793      -0.216714091098392     
 -0.374158350259002       0.741419534868532       0.294763452508956     
   1.33930034316699       -1.08741842469093       0.124246440290945     
 -0.454139007859476      -0.427919598337839       0.176488495218627     
 -0.588503725119541      -0.396776367847037      -0.583998922677275     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.48746627270662       -10.5894785311450       -11.8344597613925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.17623567261398       -5.07955594803279        13.2504763743171     
**************************************************
     Configuration num.    214
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.766361544635319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96195039486155      -5.999737810792223E-002 -6.264180686432556E-002
  5.120195652957434E-002   8.01693306460541       0.155273533423258     
 -3.727122877528825E-002 -4.260809017501565E-002   7.92939829572141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27100644988129       0.337899558957558        4.16832597623155     
   3.50128676720378       0.340891702362869        4.21138442792592     
   7.51052554510094        4.34987543079183        4.24757687880364     
   7.35092402779093       0.143475586448027       0.187665536857184     
   3.51696967404318        4.47035182686976        4.33016494786038     
   3.22435911653875       0.271461207063643       0.282588082335497     
   7.26406818261614        4.26252978370694       0.299725209761307     
   3.23642703113347        4.25164677920029       0.313248067896260     
   1.35082203173361        2.32013293921840        6.18782004386119     
   5.28685093509212        2.29329417142702        6.18948050252703     
   1.31860682116881        6.36817480128366        6.24886555034720     
   5.34162073887473        6.30099043932094        6.26562437695656     
   1.39913774449726        2.36956262729253        2.24577492840523     
   5.35319011589176        2.24106898302523        2.24377228602915     
   1.35117507985980        6.34614386176615        2.34738109659619     
   5.30865761295135        6.37150200523789        2.23968733926768     
   1.62359835051403        2.01174195545246        4.27581772940972     
   1.03907115226521       0.310569192868125        6.44333316344078     
   7.24485261560224        2.55704830250949        5.81706445377452     
   5.02266586608044        2.66901073169183        4.32931175104634     
   5.36322183072221       0.171933897351792        5.77113401598024     
   3.40328403469380        2.11532352853990        6.64946274033371     
  0.788587678812937        6.54998383343636        4.25014906680719     
   1.51255638769109        4.27037787757576        5.98510813407702     
   7.33484506895292        6.07354334673109        6.68721241702675     
   5.69643940731918        5.96075589069109        4.21740274746629     
   4.94649536996407        4.45071969559445        6.64245889030245     
   3.17699644770471        6.52300553408431        5.81061093574566     
   1.10546694977995        2.69745326128805       0.232813398410241     
   1.14957884491305       0.308100731967499        1.88809304367980     
   7.31939342544181        2.51659784329958        2.61340644919951     
   5.79157219765456        1.92992023300185       0.140439307580973     
   5.59596020258435       0.184918086660416        2.51803198742256     
   3.41473055983821        2.06239947656500        1.93626805032271     
   1.73690367667587        6.16334684808401       0.356915962362684     
   1.60100890372804        4.29867119847021        2.64195430605907     
   7.28364976537684        6.01479240022479        1.76783443845951     
   4.91872948036050        6.85905977880413       0.372783298820194     
   5.13865894905944        4.48524288644655        1.80307389353092     
   3.43530644002850        6.59011578127081        2.79875633151028     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.640436847374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.810822611861092       0.766718839151549       0.292889671502512     
 -0.745692870763584       0.857752026190311      -0.119011289100716     
 -0.233623932171245      -0.645967976840365      -0.239657896962801     
 -0.395215727306504       0.196263035995796      -0.170933078114004     
 -0.603272034526582      -3.294967169168397E-002 -0.108013097650619     
 -0.982285328870239        1.07047055572228      -0.414419232842977     
 -0.429245355961442      -0.965651456699442      -0.504843287328867     
 -4.544069146136181E-002 -0.240109660242147      -0.153555304619377     
 -0.320139193996052      -0.161563226377977       0.248147775971383     
  0.909705079344057       9.577860662563258E-002   1.00936992559279     
 -0.289732926804137      -0.647343280274975       0.386673584822235     
 -0.676968193874060       3.237759701032163E-002  0.289442009205646     
 -0.442383750747608      -0.760981501182715       0.545938231115767     
  0.420325866209722       0.881954554849679      -0.460445854239995     
  0.209263716736614      -0.197366184743127      -0.217490673159959     
  0.810131962539257       -1.16151529806881       0.321331584107915     
  0.314309420639883      -0.450685201461004       7.016004975431196E-002
  0.112787498407818       0.887758744521802       5.429267754662081E-002
 -0.532111620914422      -0.361528405464734       0.144673345646405     
 -0.505941725494065      -0.312062420411918      -0.896373148771899     
  0.697446572558555       0.187382226267209      -0.253666273471023     
 -0.161462997303314      -8.709132233744274E-002 -0.282101612598369     
  0.262782972618346      -7.617134244037221E-003  0.126045990820161     
  0.399435571840852       0.327665965555154      -0.362228717262323     
  0.366704409231175       0.199585051271592      -0.488333927661185     
 -0.277600464637731      -0.234420169331295      -7.190886889356660E-002
  0.518984880104560      -8.172561538910594E-002 -0.372855314503403     
  0.397959937332794      -0.116469538629484       0.215610540915349     
  0.136960904141999      -4.096188380568626E-002  0.119276848823708     
 -2.524677286130719E-002  0.243618118092136       0.268363324262199     
 -0.310955820453327      -0.178069168956487      -0.366706375412371     
 -1.801471583397466E-002  0.457573353625774       0.481381511519866     
 -0.161656840344788       0.560522616166593       7.571145593080060E-002
  2.580249400540116E-002  0.124247938746799       9.333524265909701E-002
  0.374505302078382      -0.258552722959591       0.343863761521563     
  0.156932109836238       0.946035584540768      -0.191652884700927     
 -0.217801546086955       0.913116481225131       0.652523196302572     
   1.17943295042081      -0.944034355433361      -1.285174339322667E-002
 -0.411030892913891      -0.566740828159720       0.410700990312139     
 -0.313820282152467      -0.265266314823759      -0.463438685069129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.991845452232853       -9.34503947095231       -7.59252072100911     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.96920383562425       -6.55713607068200        16.8755837850330     
**************************************************
     Configuration num.    215
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.766361544635319E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95561120346940      -7.192732232123029E-002 -6.822794783794488E-002
  5.113299430225621E-002   8.01249015280590       0.163886626789725     
 -3.726860817233944E-002 -4.260509432835363E-002   7.92884076635455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26484627024635       0.321566980802451        4.16218014999774     
   3.49932104254782       0.335313078807965        4.20837366644009     
   7.49222528821541        4.33621972081805        4.24465586653297     
   7.34994787287632       0.138776260803842       0.182546356287105     
   3.50704981438281        4.46132682088125        4.31724900095658     
   3.21728826846666       0.265418130597958       0.279684605217467     
   7.25853408349011        4.24591763622073       0.293618913831447     
   3.24024334001650        4.25091352575629       0.307197105901437     
   1.34290406586355        2.33193055798169        6.19043289457063     
   5.29336854103405        2.27541662482097        6.19254935939715     
   1.32085662576001        6.36842603445078        6.26343127427977     
   5.35687896419442        6.31034189484823        6.25624988561802     
   1.40159492866989        2.35708188154882        2.24651820092094     
   5.35227119805376        2.24344566211985        2.25243307274697     
   1.35108390882941        6.33993172878056        2.35995130599043     
   5.32360566598187        6.34629462679589        2.24974035209624     
   1.59533849262427        2.01725516404495        4.30672983994348     
   1.04488675567257       0.278999569288554        6.43023714869029     
   7.24763342078253        2.55491558964171        5.82883225949668     
   5.02090126817042        2.65732012438642        4.33003166035767     
   5.34868927025890       0.181703285853791        5.74106882554556     
   3.42701467264269        2.11143782775313        6.64035332006345     
  0.780501678865425        6.59468978297788        4.26116822221104     
   1.53468441055952        4.26893192702554        5.96977824279504     
   7.31829402437994        6.05173674431558        6.66592912230106     
   5.70780890400426        5.93736189390280        4.24196328687463     
   4.94693536747692        4.40878503850476        6.60112312260393     
   3.16665160306802        6.50644435586103        5.81350270762863     
   1.10778541474317        2.68411191464939       0.249911960816372     
   1.11194776407703       0.286576454889212        1.85118945662994     
   7.33769675687328        2.49679904739184        2.64203008106653     
   5.77523002879291        1.93426820456326       0.122308010522629     
   5.58896172536535       0.151779217848697        2.50195026664183     
   3.43677491167997        2.04361631293216        1.95944464768837     
   1.73007762007422        6.15272625455456       0.377146471653640     
   1.57806533391212        4.31290629137020        2.64844458336078     
   7.25448374448335        5.99680049839335        1.72961717535099     
   4.92635149526654        6.82440080844185       0.376626254828468     
   5.12131712060433        4.47153622142081        1.77317028871381     
   3.41569323903987        6.55425487798823        2.78726612871053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.554923846437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.812362748292859       0.939603550955829       0.290250461512603     
 -0.868694754386201       0.784530594816689      -0.140233540467720     
 -3.842579889409419E-003 -0.647074290104591      -7.965162912303414E-002
 -0.540551544249628       0.103119319770939      -0.304553973012250     
 -0.570701395310454      -6.293530569220278E-002  0.106966621937136     
 -0.700249983514361       0.857421225703869      -0.410922107980651     
 -0.451019966210081      -0.967814569936072      -0.656385414160824     
  1.412243878924008E-002 -0.166220531093597      -0.308184331331613     
 -0.148028983073353      -0.415737807430484       0.341379152432546     
  0.824156395508382       0.366061491112723       0.745501425154889     
 -0.399598005906861      -0.899964887649078       0.234844626155137     
  -1.01864086285749      -0.632924273147062       0.424610223283807     
 -0.419727584316947      -0.613467734613021       0.706870564411487     
  0.630423662149593       0.699475164004385      -0.437871378601750     
  5.643202868979703E-002 -0.241990560490353      -0.262878563011190     
  0.403490990532864       -1.11728592471061       1.062661829680665E-002
  0.505837645239732      -0.523318763848896      -9.559569539608231E-002
  9.388569051646593E-002   1.18571950436345       0.229065878206365     
 -0.517271551077478      -0.383198502014633       0.158966721344054     
 -0.426180942836725      -0.337853059919557      -0.984330812477006     
  0.748617204850545       0.161655549138492      -0.111927976009824     
 -0.623451350750827      -0.225925650929970      -0.183449867535208     
  0.355664264826468      -0.357110535720156      -0.281056161768095     
  0.274141730256001       0.566683522846225      -0.248357788643854     
  0.604435302158610       0.209305949702453      -0.349029897573595     
 -0.412010502304230      -0.108897771876626      -0.464918075459392     
  0.526871719760241       0.360181106962268      -0.212947235158724     
  0.620246872836422      -1.014274094479083E-003  0.187476305932036     
  0.201485877683334      -3.792901192865393E-002 -0.300436532459206     
  0.255485559572598       0.103252597003639       0.480148550634523     
 -0.539910492949704      -0.200271461885400      -0.581773210811052     
  0.140901554620813       0.305862842484654       0.800821989229588     
 -0.117853062403629       0.811544464915847       0.138212015243007     
 -0.496435153459188       0.102316146222750       5.349023044579451E-002
  0.396365696577647      -0.313994821039801       0.408746714811286     
  0.194200105723544        1.11049286017482      -0.132605040121904     
 -2.632791837496260E-002  0.956396700060089       0.958948689291780     
  0.866070934073402      -0.651458793051439      -7.644096009704730E-002
 -0.234926121547499      -0.624694559032716       0.652535184695366     
 -2.341178182999880E-003 -7.545128581705074E-002 -0.308161369754623     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.58769510160936       -6.19438532822273       -4.31370197159746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.47255389002028       -7.48282817090874        19.5408656729848     
**************************************************
     Configuration num.    216
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.763528395923273E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85685071390800      -0.246714056561694       1.948450039636106E-002
  5.050680703102969E-002   7.96752559901744       0.235677853628959     
 -3.712553715464629E-002 -4.244153699415736E-002   7.89840262089067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30350374862246       0.241988865375851        4.22319277746758     
   3.36173297806051       0.323531967804678        4.12078604375589     
   7.27660829803828        4.10699619600397        4.32380508380470     
   7.15228853655350       8.219992066348027E-002  0.243387357572009     
   3.30707264791253        4.34056916198047        4.21652638259380     
   3.16582626717671       0.198827954101804       0.283720454315347     
   7.14165981205177        3.98076583795298       0.305670900328474     
   3.33738825744713        4.21248869391500       0.223582435892426     
   1.40300378239615        2.20871598955046        6.30734327186821     
   5.23988940317247        2.13837348596350        6.22521356860585     
   1.44829983155861        6.23296007554983        6.29120060992418     
   5.33885249588832        6.09376860666311        6.31827165114428     
   1.33088399724653        2.31904175340096        2.28888603342189     
   5.21234496512871        2.10969781602140        2.29385806521945     
   1.45661028372036        6.21129679857411        2.35724068635754     
   5.35124859200125        6.15163911645414        2.31448177062159     
   1.54903176385393        1.73064772048052        4.27349733565045     
   1.14119066504510       0.402271601581788        6.69565237438820     
   7.21142664639081        2.24880534922273        5.96466606025362     
   4.92427739423067        2.38447037378331        4.33229498621083     
   5.65677785085152       5.446144524495242E-002   6.05687191520751     
   3.37728990905803        2.05963930770136        6.56338698243445     
   1.20899336948977        6.50114127142727        4.51219873453172     
   1.64449278316113        4.05002474081684        5.99831984019779     
   7.34133192652472        5.83806746763678        6.57571381075043     
   5.46084970721353        5.75139035942365        4.34247650520758     
   5.09595476386470        4.17640777942209        6.70008476399754     
   3.33520836339960        6.43265267249070        6.09900642504625     
   1.16315326409394        2.78002211557722       0.478297277440791     
   1.23074425954919       0.336172627367050        1.89693878415256     
   7.30185355685165        2.26982588635416        2.73451017501955     
   5.69589873922930        1.92840612649791       0.262690112074395     
   5.50500190231537       0.234462117455859        2.58782431180006     
   3.31848700403778        2.07032165070463        1.88618776532334     
   1.81709556125984        6.01862105120779       0.262932226667554     
   1.60571853142585        4.17445645291197        2.81001636372102     
   7.30525192685153        5.77429570511796        2.14733427822767     
   5.11877805618143        6.46040560079243       0.563048313352752     
   5.16240830703857        4.12485828908749        2.09274130618589     
   3.31490708632739        6.39726984671830        2.63660532283795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.184767797437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.219085258645967E-002 -0.563328034243838       0.396042596286398     
  0.166460793370835       -1.00220867664825       0.313110365611500     
  7.563027764491455E-002  0.496404051226506      -0.112293784307045     
  0.107411343013254      -0.674855532755997      -1.838207669870274E-002
   1.45307996604442       4.264263772327576E-002   1.01150350815393     
  0.230152086801784      -0.314808600187531      -0.256342293071208     
  8.594164734229942E-002  0.817210022853342       0.455665323433402     
 -0.405567741794029      -0.368359466960392       0.906867236641406     
 -0.541650651885265       0.809031308211544      -0.370031245316435     
  0.884467186410957      -0.374082883016160       0.316801879080831     
 -0.743396292598264      -0.159031891422933        1.44099954700909     
  0.272250321527318       0.633214168033596       0.646213670261585     
  0.776031838191614      -0.957431766436802       0.494364822987381     
   1.27847804289552        1.58485575644256      -0.164142930572807     
  -1.76790222123148       0.284002242176296      -6.161303823620044E-002
 -6.009022563051362E-002 -0.857586314338735        2.74101974144547     
  0.275014583874433       0.363668035391087      -0.815302864855150     
  0.114723036152313      -0.544799280555812      -0.176140783588958     
 -0.134645692335200       0.371660095966457      -0.170137570151405     
 -0.303598020073214       9.214425251459851E-002  0.148418116555972     
 -0.592395981992674      -0.349203445154127      -0.770680349674423     
 -0.186674025774458      -0.752428172855317       0.291667612868139     
 -0.568178987479439       0.519771436979494       -1.70248601814656     
 -8.713700442016226E-002  0.781947720708214      -0.250779781674996     
  2.335763541682087E-002 -0.530350841797229       0.297770730604706     
  0.315701233149646      -3.463214366169747E-002  -1.15552109207099     
  0.494190303490405       0.555582545727179      -0.676614743329937     
  0.581794537867267       0.279040396677855      -0.411634094657577     
 -0.359313788580046      -2.721245410990374E-002 -0.637326922113479     
 -0.327059708997994      -9.405351665373028E-002 -1.602474125893049E-002
 -0.493079690931931       2.515664131015883E-002 -0.322450917113335     
 -6.662431152838370E-002  6.999405921192879E-002  3.120552234461362E-003
 -0.264160033390306       -1.03076343739341      -0.155062578512902     
 -0.674077204909500      -0.282305576892926       0.426808272144362     
 -0.144128667991545      -0.180100193236698       0.832108463222269     
 -0.733158825836425       0.546700814105847      -0.575382397532395     
  0.404475316752904       0.250565966228578      -0.228817460818081     
 -0.244886380707532       0.593560675945529       -1.45288395306696     
 -0.313068275188809      -0.329060740855974      -0.413642908073127     
   1.36392639595834       0.314035095786713       0.210064054833879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   42.1262178190711        14.7859662344121        35.7488859996806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5091506132486       -10.3847195861808       4.855316450263940E-002
**************************************************
     Configuration num.    217
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.763528395923273E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91793892855971      -0.231049996347447       0.122165704082467     
  5.081572087174564E-002   7.98443028220877       0.192934908640190     
 -3.743980452890280E-002 -4.280080426433316E-002   7.96526253569339     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46211830227072       0.245366303706862        4.34654745606689     
   3.36935616978636       0.229516788885809        4.12405179319380     
   7.34391537875750        4.17315281344787        4.37938296196664     
   7.10849591101971       4.461928067646740E-002  0.366578685551963     
   3.39054726431377        4.31633561139930        4.29883995594441     
   3.26133606995545       0.187794482470726       0.297156860574077     
   7.22643297091328        4.09457651445308       0.423680805320176     
   3.37866053194324        4.16628445179265       0.300395209998616     
   1.37492465122252        2.34380232219995        6.20455639350846     
   5.27932970992585        2.08153171325876        6.26908839738150     
   1.42594082855665        6.27327045837049        6.40332436806622     
   5.37405122755208        6.19054991417773        6.45775353533020     
   1.34489229402919        2.28545452930527        2.18740912235197     
   5.30379043473550        2.22631362758428        2.33717512328716     
   1.33136339141552        6.33975525185711        2.34930066689906     
   5.35962575592463        6.16156675443269        2.49611710576903     
   1.66158597565842        2.10294765750233        4.33947637415514     
   1.03846538166211       0.207211506594932        6.50328016276790     
   7.30683620015652        2.32852410882280        5.93803063709093     
   4.75619636436347        2.45333378523073        4.33078175466725     
   5.70091747605877       0.102098744089179        5.79412848085459     
   3.34429464934731        1.89517650582464        6.69245942378273     
   1.02269687213839        6.63783678011715        4.28964980776463     
   1.68740836775806        4.30184746766778        5.89503316218613     
   7.44536321151175        5.73200373430977        6.70707487707787     
   5.66072651068606        5.68525986446975        4.42341009043034     
   5.14153946364220        4.18754304624521        6.61994964879651     
   3.27180160002944        6.49121908305468        6.02038227158070     
   1.11281807706135        2.68915700452668       0.197981155974687     
  0.977346107393336       0.435233605700576        1.85392660794401     
   7.22845267633137        2.47969483300110        2.62310763294716     
   5.69696138134468        1.90288129467588       0.299354491824215     
   5.50822074981112       0.166979853653550        2.63887156420469     
   3.42892509731807        1.89713068952352        1.98730799374037     
   1.82726696698554        5.95272932380651       0.480579837482967     
   1.51616896541397        4.16344841601879        2.53285146214978     
   7.25537579054041        5.84103477457095        2.09397024307662     
   5.18314658112398        6.65620036445924       0.588372061700164     
   5.10240292867710        4.37799468993029        1.92482756429341     
   3.24568643999971        6.44420507235181        2.74795261919041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.252496701374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.180646543556102       0.190906829096720      -0.329091335736462     
  0.294026975566692       0.596027676353728       0.684224929635012     
   1.12529604691801      -2.755197832340757E-004  0.256374381514689     
   1.02055438002927       0.108252035619151      -0.352111260841810     
 -0.537614363321486       0.319444720163629      -0.109849889194281     
 -0.559435626732818      -0.141541934965235      -0.149407410987010     
  0.260150254872219      -0.341384432826923      -7.538373957581107E-002
 -0.736008994291885      -0.302912123456774       4.127629686041544E-002
 -0.227473202764620      -0.678195153713958       0.869272372558963     
  0.425804208734084       0.672950040248949       3.143181371711964E-002
 -0.803919934624595      -0.247233191700514      -0.517539409953560     
  8.810941247334468E-002 -0.659631191413997      -0.886122536810925     
 -0.175288121869126        1.04051158771228       0.319294391093565     
  0.270346092133862      -0.406606670989862       3.002428427656472E-002
 -0.238349985641849      -0.967640027318100       9.694216259988145E-002
 -0.346679155018392        1.16013958812925       1.194296310264159E-004
  0.128562399956101      -0.989159482327233      -0.549813169621703     
  0.109215463242393       0.858485761660587       0.149933666999288     
 -0.696301481520082      -2.027212368524342E-002  9.442324421897547E-002
  0.795124359401279      -0.227259451513463      -0.281061284051411     
  -1.02280943082395      -0.460307975129696       0.998191891582817     
  0.248852710463214       0.263132540597100      -0.215435578961165     
 -1.653911662787892E-002 -0.288726899676310      -0.493159341821571     
 -0.107697786882118      -1.996479010379848E-002  0.547035280327788     
 -0.459914163553455       0.151800894720471       0.383734589577651     
 -0.975911880714749       0.525211711554361      -0.612891628714944     
 -0.346143636980882       0.451563301152973       0.552321803448487     
   1.12593819023792       0.126435122252265       0.321061818299388     
  0.227061567784862       0.175230401586219      -0.671020452632153     
  0.485764484346050      -0.350194477428086       0.238225475806829     
 -0.770273780835142      -0.336177324000217       0.206068242861700     
 -0.179940720797355       0.277724143308729       0.137035969284847     
  0.209328671674828      -0.831656161895274       0.317854213710607     
 -0.412063545087901       0.395183703941004      -0.170711314159120     
  3.644061096605174E-002  0.433033220774357      -0.336387862191100     
  0.616674394234626       0.315142087913826       0.295145641115836     
   1.91817439935021       0.316914297732166       7.512830340141499E-002
 -0.598398782110884       8.361713974855428E-002  -1.24443224275497     
 -0.445026766481558       -1.43279760044362       0.361099195602356     
  0.462069458519628       0.236155220673529       5.327658583471388E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.41935345450749        2.01942124035624       -10.1392213231671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.34575744899382       -17.3634123531550       -10.8814900397589     
**************************************************
     Configuration num.    218
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.763528395923273E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96423313587990      -0.181520784222783       0.158386094978040     
  5.134145523233894E-002   7.98542609767249       8.163379914771647E-002
 -3.748256924038735E-002 -4.284969244813539E-002   7.97436066423663     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51378268807584       0.311868283620273        4.34957401248265     
   3.40399265419485       0.206367939806384        4.17097378562794     
   7.49215399659386        4.24519005857527        4.33553339539024     
   7.21180193897277       5.612929455416642E-002  0.380543036989385     
   3.42712733405795        4.32808993750435        4.31119173467491     
   3.26714390178587       0.172924268681538       0.255904886653693     
   7.27460482306609        4.16496318310160       0.428456068556701     
   3.33095520814036        4.09717960919059       0.320303887595736     
   1.35191775594706        2.34837080261532        6.11903689897348     
   5.29143111388838        2.20780984918462        6.26178566790053     
   1.35808155456738        6.35422514345528        6.24565724877039     
   5.34899702991957        6.15977412541647        6.25129226824496     
   1.29933121275968        2.34380622156956        2.15580509242686     
   5.32205969009527        2.23986033922781        2.31403008634354     
   1.35956528534918        6.30445630355726        2.24433215048233     
   5.32812450082788        6.24947214801535        2.29444552193211     
   1.68133328751157        1.93769370933784        4.18703444415247     
  0.997797110805632       0.289417333207782        6.24471097301166     
   7.19006663565703        2.45152748183403        5.90006843655950     
   5.07789815214028        2.46547063351021        4.20378570590317     
   5.45337927126918       7.994726156708644E-002   6.02352528035670     
   3.40966242046095        2.03947770976986        6.48469167141503     
  0.825794467365765        6.43618563266893        4.12288329390307     
   1.54330026998614        4.38986838195961        5.90347321431991     
   7.28248452670212        5.92746185435086        6.80807177625872     
   5.47830272860846        5.75719603321097        4.29383482937466     
   4.99671849339611        4.32305877536162        6.67032286758011     
   3.34053386713646        6.62300005572618        6.06812731059211     
   1.16308582178828        2.68794974002707       6.640378682526800E-002
   1.07375497373452       0.464701538198307        1.97372816988734     
   7.25685469682206        2.58210560898956        2.58440941979157     
   5.72258432831373        2.07687249890594       0.408016351587977     
   5.72589805338122       9.316340744707019E-002   2.65988954426853     
   3.42803268487649        1.88835171428377        1.91139521577359     
   1.82617315664128        6.15911145421771       0.420237407221739     
   1.71491459354525        4.23875170433492        2.55090902587787     
   7.44578758860649        6.03560669175149        1.90546466281675     
   5.12254384546433        6.66543901873339       0.266621294665249     
   5.02083470449926        4.28950687532811        2.02935203156579     
   3.36915089078608        6.45510487567553        2.74589389420402     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.454891409790     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01601783967684       0.208218459861404      -0.146103553648820     
  0.811531127358980        1.14600322593475       0.665424150850064     
 -0.743834923320034      -0.117806233325510       5.392240849850946E-002
 -9.142591589427174E-002  0.111586064269807      -0.497696893180524     
  0.415714507622495      -0.147758715481052      -0.394160496073776     
 -2.195670694266925E-002  0.205359334768397      -0.780401946252139     
 -0.400210865107308      -0.482001093578370      -0.603186579576052     
 -0.230682118057958       0.256271622835217       1.721154746435729E-002
 -1.464815308209541E-002 -0.329486442863931       0.213560415790719     
  0.480102793241488      -0.144841944237517      -0.223504028762182     
 -0.298980443846893      -0.610205603470440       0.203974668227276     
 -0.373723606250806       0.900113886503145       0.973351224175426     
  0.871221058615532       0.148255449804756       0.391661009145601     
  0.428613284272574      -0.211876131541953      -0.156658501913998     
  0.453366774200132       0.126913447335581       0.336234804210294     
  0.579042770665589      -0.818761201573064       0.419245209160456     
 -0.452329963281170       0.411543104425390       0.627595182781365     
 -2.548874363150515E-003  0.690019044263037       0.768340689661456     
  0.525515171256997      -0.182830661837791       0.363965158236136     
 -0.895966656272936       2.608594818302464E-002  0.438041961970046     
  0.899945684938598       0.652802113083938      -0.780976695732543     
 -0.345365954703269      -1.095176682510791E-002  0.424060259488436     
  0.465479037249421       0.476616152668286      -5.903821340839056E-002
  0.163710690789707      -0.610593717456105      -0.123101852408036     
  0.749468570891842      -2.881456616763603E-002 -0.446377324323661     
  0.582254426020447      -0.215391876984701       0.753064480974182     
  0.158497071263935      -0.471404906742761      -0.303393708816061     
 -0.682227421240954      -0.566505605321200      -0.552674659561573     
 -0.145069053663299       9.990755562110985E-002  0.297721515970800     
 -0.297120386976978      -0.403556857155173      -0.369832829384813     
  0.384439762494207      -5.381518604768538E-002  8.537632512186027E-002
  0.124407915693453      -0.325754908946536      -0.645957935272715     
 -0.412681545048545       0.290179082676752      -0.400783966509003     
 -2.225028921577149E-002  0.251781979027088       1.645729817334983E-002
  0.289690347846442      -0.162710310760273      -0.500754240407758     
 -0.405447469850797      -0.459599372397268      -0.268605821982655     
 -0.411511035978734      -0.653670012374073       8.367736419117500E-002
  7.176909011869902E-003 -8.937402565915377E-002  0.898675179974920     
  0.135274402418507       0.750697030483993      -0.425387148728206     
  -1.25354813377715       0.336559000041095      -0.361042253948526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.4179852877965       -8.13277386466408       -17.6202543158399     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.51215053476494       -9.33052008938121       -5.60179538881200     
**************************************************
     Configuration num.    219
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.763528395923273E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96823235794007      -0.177069414499566       0.160895435774829     
  5.142184426897790E-002   7.98553983422293       6.456146672336319E-002
 -3.746433819344784E-002 -4.282885090044274E-002   7.97048203620947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51081531845026       0.318794909819000        4.34738250336955     
   3.41136893460292       0.210110165393616        4.17854694664992     
   7.50987936251547        4.25230461377509        4.32520545937566     
   7.22422700142905       5.872446540719537E-002  0.373498278306068     
   3.42895959427214        4.32753575708744        4.30631937678111     
   3.26561429127542       0.170020971487617       0.244088182673084     
   7.27665693995247        4.16645555198967       0.420875187343969     
   3.32048299747893        4.08925961120810       0.320630165063792     
   1.34932020939054        2.33318667330520        6.11081487395984     
   5.29738358067146        2.21900613667619        6.25794899454310     
   1.34615374780541        6.36513451773471        6.22008509011983     
   5.34026110542581        6.17136922162052        6.23179702714625     
   1.31436327354233        2.35446839433916        2.15315795300683     
   5.32392641842082        2.23302775672860        2.29711510455640     
   1.38718529234981        6.29242115715332        2.22167519234102     
   5.32502770141335        6.24519649642669        2.26887005600316     
   1.64342152033907        1.91143529493332        4.18896812752411     
   1.00302164896095       0.293053953041747        6.25501603908869     
   7.19614789237831        2.47693296230488        5.88444746186423     
   5.08442865136929        2.47348520990935        4.19259634699129     
   5.44035598331530       7.545785508577318E-002   6.04205977815833     
   3.41535954970503        2.06049887698273        6.45785600276739     
  0.816368058480430        6.43062949458857        4.12658266379992     
   1.53855377178005        4.34900839646834        5.88932592643261     
   7.25354272318202        5.95158848393305        6.80160966585185     
   5.48400481230025        5.74548492085122        4.28487737878989     
   4.99747770875332        4.33678522687823        6.63969976588810     
   3.31643911213064        6.62450687831366        6.03395822970462     
   1.13869287395130        2.71618928693111       8.485639384472080E-002
   1.07083455073683       0.476221454203138        1.97087852582978     
   7.27759435239596        2.57321327623984        2.58477614032958     
   5.72399124961284        2.07629085859995       0.416873804365783     
   5.73289935113936       0.133920644404326        2.64028103813375     
   3.44272644927033        1.90306720945162        1.90683526112958     
   1.82243219041764        6.19988950914566       0.393102206465509     
   1.71025736445249        4.24351080146829        2.53895041534625     
   7.44060191026502        6.00999467850437        1.88282903742010     
   5.12679332598167        6.64870098696441       0.253396316323186     
   5.01835933969328        4.31103140709857        2.04136682052631     
   3.35321927838548        6.47147121582838        2.71865406511965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.491286958495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.967599535709266       0.262543057898719      -0.310312031291338     
  0.732596209364962        1.25233450802616       0.528825416599373     
 -0.884284205155876      -0.243118067803847      -1.914839581592707E-002
 -0.118497177469914       5.574163247411178E-002 -0.270752766347289     
  0.513338072035320      -0.209097943659109      -0.298433707093395     
  7.639534612191137E-002  0.258191640422850      -0.694797842478861     
 -0.453203380470918      -0.491830180472750      -0.630787660906943     
 -8.377665698071757E-002  0.306332258477485      -0.150445580427455     
 -0.129622868722726      -0.118022543587180       0.368195373384520     
  0.533971942207897      -5.471878634625425E-002 -0.328119234690438     
 -0.361204825498199      -0.980818659476980       0.222239806063803     
 -0.341790520207198       0.617129681488888        1.06275452468157     
  0.597744591699868      -0.126376875674649       0.420671903991323     
  0.694044384422665      -1.778676552631329E-002  0.232039740616289     
 -0.213263726134953       0.388115597714906       0.560999673368399     
  0.678199293053802      -0.468737062442313       0.580554411984958     
 -0.212397282229475       0.417170660241852       0.395753746073429     
 -4.114829250661512E-002  0.925000789560058       0.783684114607800     
  0.351665805369981      -0.386460288363264       0.509996405020922     
 -0.947827194329374      -3.625724918600295E-002  0.410311734439591     
  0.856557121091279       0.891640338644783      -0.857424448941307     
 -0.387047912506445      -0.100240096329087       0.545907526343291     
  0.598299275977367       0.537145459170662      -0.309833375649769     
  0.173199448859282      -0.255143830407596      -8.783439995075146E-002
  0.952193356535709      -5.970800874664077E-002 -0.524829248187328     
  0.453316731023083       5.795907802978390E-002  0.759205477309411     
 -1.591337101470850E-002 -0.585082761734916      -0.149432110204712     
 -0.327332563829089      -0.602921811880358      -0.502237602575911     
  9.741060285618598E-002 -4.713974059769494E-002  0.137767773916003     
 -0.236418834655767      -0.418398363989638      -0.415762744360083     
  0.177489308550729       3.589722045577936E-002  5.310035899487268E-002
  0.121532166221701      -0.244902061778018      -0.927682340242726     
 -0.464663297442874      -0.189208222170513      -0.351490315218857     
 -0.287704284986803       0.225955797840385      -7.441011821922454E-002
  0.351026206891812      -0.358656454325818      -0.538185437295944     
 -0.232982378559363      -0.500658209912216      -0.246032426424841     
 -8.170961168415697E-002 -0.415334115913898       0.253606119607214     
 -0.201517790344339       2.155949215401284E-003  0.756297355454526     
  4.193772101262021E-002  0.368202312912390      -0.570669507076224     
  -1.00441926969838       0.294404680293219      -0.327682578637474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1376629529248       -6.72682917731468       -18.3797207377619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.55574959181629       -7.84847996714781       -6.12709775878772     
**************************************************
     Configuration num.    220
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.763528395923273E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97148332226401      -0.172770058975472       0.162768042800035     
  5.149719689767647E-002   7.98498476861015       4.764013714694086E-002
 -3.744386193031433E-002 -4.280544264439740E-002   7.96612574178797     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50536640942330       0.326465972879231        4.34406078877983     
   3.42037740652765       0.216059848750083        4.18623621985744     
   7.52558569916847        4.25855028096153        4.31419113733152     
   7.23509012312760       6.104804419501802E-002  0.365206956009600     
   3.43071108386765        4.32516145670813        4.30104518053124     
   3.26404684660744       0.166696059309117       0.230182744078234     
   7.27704403408869        4.16604300444296       0.412143955482253     
   3.31014805559472        4.08158987968203       0.319799971948929     
   1.34484301793872        2.31712079896050        6.10306281847281     
   5.30485343422590        2.23089746974482        6.25206676982074     
   1.33231547555975        6.37042781127634        6.19426344302570     
   5.32863773238413        6.18578722739440        6.21589367634702     
   1.33307859982795        2.36521272183581        2.15175154615542     
   5.32913414044978        2.22578410409087        2.28117523763783     
   1.41280502302767        6.28184885024427        2.20157122722547     
   5.32418674026624        6.23719624068664        2.24524265595440     
   1.60256452190618        1.89106650337184        4.19796313091975     
   1.00736122076364       0.304981797134182        6.27938671634544     
   7.20827425629607        2.49788039814078        5.87431096348395     
   5.07929376674542        2.48095868003486        4.18622764944772     
   5.44029397923368       8.425138116886711E-002   6.05152408600787     
   3.41533947988455        2.07789688025325        6.43991247300214     
  0.817962414930954        6.43248246857318        4.12463309320040     
   1.53593539373528        4.30786189421248        5.87484064369311     
   7.23871312610271        5.97477935292429        6.78712034878025     
   5.49482458020300        5.73508356146522        4.28136346678761     
   4.99707117161422        4.33986425850289        6.60224859733344     
   3.28469876077967        6.61681100300338        5.99327978661612     
   1.11442221565122        2.74424751559727       0.106411064254690     
   1.06529278721038       0.478433685145480        1.96107903358444     
   7.30091337009194        2.56228258784761        2.58622293380521     
   5.72794188014238        2.07093246601216       0.413378259510053     
   5.73316206009668       0.171627503062365        2.61791187764287     
   3.45232292539334        1.92034921986536        1.89885208336271     
   1.82132677856407        6.23513292400837       0.354999636605902     
   1.69966030095179        4.23933519280755        2.52033969141897     
   7.43087731456112        5.97929722727165        1.86574723278960     
   5.12576126341582        6.62985041738157       0.252395352187970     
   5.01559776197112        4.33811011696222        2.04472391161142     
   3.32563314980855        6.49191459453090        2.68588477305578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.564257935948     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.922118989557783       0.256870252161794      -0.441593897487291     
  0.630254664332547        1.29256177787861       0.387885340500652     
 -0.991873710798680      -0.293099526600009      -6.969303888332767E-002
 -0.131791255245141      -6.639210468598723E-003 -6.773140414432070E-002
  0.600923646887555      -0.197210950541238      -0.202106154840324     
  0.124329661237692       0.289037960347452      -0.576312770790588     
 -0.508679436186486      -0.457144171885728      -0.690339797561102     
  4.595880995693002E-002  0.377062972428428      -0.336803898453351     
 -0.209819404208000       9.235192237909197E-002  0.608660910654331     
  0.512246368647520       1.584224370377097E-002 -0.365811384427905     
 -0.421806465742260       -1.12480677101887       0.304206835412244     
 -0.235245403896852       0.248161255684110        1.07580495006534     
  0.266151049252857      -0.568932374874228       0.392665377129502     
  0.850219739274432       0.173760526883032       0.523427091012040     
 -0.813615099682926       0.605625562213089       0.518010170967808     
  0.690810772494268      -6.054462240994779E-002  0.770435172802463     
  7.204198824086488E-002  0.382181530689291       0.156122904895263     
 -7.245094614703261E-002   1.02001380838898       0.713232555701230     
  0.143641252724256      -0.542074182530687       0.586982306358376     
 -0.917134857080815      -0.107173775768987       0.278914554529354     
  0.699815252711278       0.923518102682851      -0.868344576856397     
 -0.365119685214846      -0.189690962760514       0.602756745506506     
  0.641186228353544       0.532979090390960      -0.442538992988474     
  0.186252972905727       1.102530230559791E-002 -0.100686690941503     
   1.14583181359124      -0.112708761007806      -0.536155126796797     
  0.281316284104955       0.321148925347436       0.552294471208197     
 -0.146463235429643      -0.539339040465819       1.512503170712686E-002
  7.040997214853486E-003 -0.544673611670777      -0.454469065146867     
  0.347409733418574      -0.199075679771395      -0.128541723695596     
 -0.142827338762110      -0.289622337152436      -0.398845493794344     
 -8.076544674043284E-002  0.112034228235689       4.872197641476863E-002
  0.101254943935048      -0.132823433371125       -1.02058145261002     
 -0.480202485018253      -0.632115364894815      -0.232129078812915     
 -0.486612358747068       0.214982416938759      -0.116155806284183     
  0.335069667473288      -0.555243474485068      -0.385409940697191     
 -1.803182298849721E-002 -0.370658111898911      -0.150736360705327     
  0.255398807887927      -0.172983908517573       0.410712483243566     
 -0.355938137351736       0.109655691160103       0.538766259221730     
 -5.072827926165600E-002 -0.115803575336140      -0.665353847624629     
 -0.571092606536281       0.227101668254368      -0.236257529531677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5938742851642       -4.48117240047741       -18.4378030331167     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.81064602035432       -5.57705710569063       -6.38352188314252     
**************************************************
     Configuration num.    221
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735893029135255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08822869054823       3.713505742201662E-002  6.641870011353962E-002
  5.244808178930981E-002   7.94029832203017      -0.218205200303775     
 -3.692486920894483E-002 -4.221213543668281E-002   7.85571081488260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36734921946931       0.544738787662250        4.05221469262795     
   3.54791538216251       0.552445531324428        4.08047618283502     
   7.64363084890528        4.50629804661714        3.94466693109581     
   7.33935518394978       0.188692294427425       0.122049892230380     
   3.56873135576897        4.48830958014934        4.00008662293666     
   3.19903992671752       0.201787818790302       0.119676453113677     
   7.25245425863727        4.31974506853252      -1.646726813461832E-002
   3.26968187175478        4.20224933806144       0.129664129575514     
   1.35117946352697        2.22233416702376        5.89914927695313     
   5.40477525719544        2.33114693953554        6.09914887819168     
   1.41131230792577        6.27978122946372        5.85968092360555     
   5.46221305324410        6.25670302537487        5.95691107166153     
   1.39835719830213        2.33454794955733        2.02409775035422     
   5.43302514878197        2.39419964381596        2.09410887788926     
   1.43791311284770        6.23598274031017        2.00232298814925     
   5.44900061040733        6.33993876502389        1.88972591801621     
   1.63030269357189        1.98608878176207        3.98613550103318     
   1.06550673679126       0.171328142351989        6.33547051630078     
   7.53179000197777        2.61492973688127        5.72083365803891     
   4.99098743629209        2.52346370645422        4.07445456657518     
   5.76949016703583       0.458149231800022        5.67112657592394     
   3.30513329744861        1.97472800517038        6.29887416707094     
   1.03350071895694        6.45359690893312        3.86286173537863     
   1.67980881702971        4.47098403723834        5.61761888432025     
   7.40621492334341        6.04171017647510        6.14079828292923     
   5.71760208518924        5.85340736729542        3.93857504360286     
   5.19776838425877        4.15683368236032        6.49639284623444     
   3.59528181966643        6.62485209823853        5.61127244611042     
   1.04778803015436        2.64515828743465      -5.312390343580194E-002
   1.13176471441160       0.474884975757739        1.76098260037654     
   7.45237157549779        2.58540357697726        2.50352198052479     
   5.83589367877049        2.08877690075467       0.232240623806902     
   5.46176577630381       0.325690249587218        2.55200765579256     
   3.28463592995737        2.11142929424035        1.77261745422799     
   1.79504035985090        6.20228595294130       9.600367109587121E-002
   1.54807478276357        4.23720053021211        2.20522248284733     
   7.48837472281413        6.16473616893401        1.60235502640923     
   5.32058100201038        6.72167713936309      -3.246629357875130E-002
   5.15238672585807        4.44768520919158        1.54858106950904     
   3.27232808169918        6.40883473520072        2.44663802436268     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.500412443202     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.27382975295712       8.146767743991289E-002 -0.309288460552182     
 -0.280967971008426      -0.706982656218275       8.587661912969262E-002
  0.391754165310082      -0.602010982571842       0.407739453098241     
  0.881986081831350       0.710533132774804       0.488050148904437     
 -0.612456804417424       0.221126910103313      -0.103067769666536     
 -0.270556700149085       0.800350211534146       0.291269605036944     
  0.766388965642643      -0.914898185592748       0.578627775985409     
 -0.647379480139898      -0.588933935229654      -0.378291219805622     
 -0.191872040703123       0.882199691126607       0.836164589645129     
  0.334444892271769      -0.869331358077973      -0.267213615633039     
  1.836103065796679E-002  0.223428732473823      -0.195498836333789     
  8.034533754690303E-002  0.369721403807794       -1.48134618154051     
  -1.41118246424031      -0.340609595109217      -0.282321981631977     
 -0.285067062563953      -9.763324916909445E-002  0.201729103340078     
  -1.06603493036807        1.31256524783901      -0.370913481629860     
 -0.535842277271708      -9.635731767618760E-002   1.33507551764779     
  7.487033233557283E-002 -2.033398253192798E-002  0.446613748356430     
  2.887492947510461E-002  0.502718984361414       3.901229366813229E-003
 -0.169999631876518       0.201181631837476      -0.565459737543686     
  5.522786825538472E-002  0.882939219685308      -7.596187718200477E-002
 -0.492752445881311       7.787050742777488E-003  0.749179885191462     
 -0.246874838487019      -1.441131601505019E-002  0.144762563973408     
 -0.591566014911324       0.432581564397658       0.196916184195783     
  0.567848913232597       -1.08578346920629      -0.113605612856828     
 -0.450941365596692      -0.246622583623827       0.496521581322926     
 -0.418801076793353      -4.995826788310298E-002  0.444772579677898     
 -0.561873547508359       0.666189163272530      -0.735687891927086     
 -0.380127241745649      -0.279621754849267       8.843785665631695E-002
  0.298724009766545       0.401299587118958       0.610618556079125     
 -0.138692120665382      -0.583898484908881      -0.202817021011793     
 -0.286082851806074      -5.863229908611963E-002 -0.143935083190015     
  0.108749302820070      -0.341957370754483       -1.03765260077529     
  0.388767927890130      -0.571696443638210      -0.426103955913526     
   1.31886228612902       0.302068747273106      -0.376008450473381     
  0.489286051824732      -0.711499862568935      -0.885847413662180     
  0.526913695840671      -0.242405481453625       0.354251903617733     
  0.754615603508598      -4.302785465292791E-002  0.279705125574074     
 -0.582377784741507       0.435610183089901      -0.165936773962631     
  0.207914428938459      -0.172651286824090       0.557707398760459     
   1.05573997257773       0.218736658459199      -0.445508346198241     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.62028665112005        25.8741390918388       0.574359631772842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.13492866417483        13.5915653398015       -8.89602729948476     
**************************************************
     Configuration num.    222
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735893029135255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09535612241054       4.738112990170208E-002  5.735064902300323E-002
  5.245660032791350E-002   7.94208800783317      -0.217546457606717     
 -3.693578833393264E-002 -4.222461806947309E-002   7.85803384242764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.39148558770686       0.554352162057524        4.04188423072185     
   3.54298821480557       0.553613609916663        4.07227770223361     
   7.64619665677904        4.51013305634868        3.93496045344147     
   7.35037783692233       0.196742085954452       0.114136966615445     
   3.57120447246977        4.50189478393821        3.98976515938813     
   3.19628926140587       0.207143434381477       0.130669224760645     
   7.26444733115234        4.33000153142906      -2.257650108444923E-002
   3.26828821982628        4.20617394466745       0.123668425820284     
   1.35802391215553        2.22889335691097        5.89403574250536     
   5.41207918093870        2.33870136189346        6.09051751571710     
   1.40509165532723        6.28054376276482        5.85258426825520     
   5.44049674360064        6.27574738969762        5.94210311724294     
   1.39426515982887        2.33950579394027        1.99728316030792     
   5.44348359094487        2.41079765041043        2.10216248607299     
   1.43769291284505        6.24719613611458        2.00360580293597     
   5.44658163036497        6.33519301731909        1.88177840050522     
   1.62027235991465        1.98117365123930        4.00506689360978     
   1.02767129609526       0.178084865917666        6.34598888238854     
   7.55954028072414        2.64427612181978        5.71702412595508     
   4.98456894895531        2.52539395555724        4.08889781237605     
   5.79211908097204       0.451891651496706        5.65941309901668     
   3.29252797096096        1.94678925287356        6.30705055259991     
   1.03940301899259        6.45859397180014        3.84928496944197     
   1.70320278577903        4.49303166502222        5.61533324766397     
   7.40024364719139        6.04014925456554        6.13696668242023     
   5.72722169225484        5.88682225846153        3.94588469910354     
   5.22241039461679        4.18437568670509        6.48798616738739     
   3.58657753608033        6.63090710356370        5.60795389592719     
   1.04237277601764        2.66686341034033      -3.649278579510101E-002
   1.12609163725743       0.466460532663669        1.75896715405549     
   7.44077092314379        2.61176668525583        2.47651332012302     
   5.81917942482342        2.08280173607017       0.230209824317716     
   5.45690349508674       0.344370216124734        2.53894221568750     
   3.32214667018981        2.15052898799212        1.76226389452733     
   1.84554734204801        6.23163185204368       0.103117073202127     
   1.53435185994722        4.23516000851474        2.18732504379932     
   7.48226110529574        6.18300120842043        1.57667735319268     
   5.30585711413066        6.71938543902027      -3.874933373195111E-002
   5.17204434941512        4.47701237195805        1.52889438439678     
   3.26417290421688        6.39431267704000        2.46100213101361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.542242307172     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09233518167192       2.525370642807753E-002 -0.295782078085104     
 -0.181431338633662      -0.665720366909939       0.133886620264300     
  0.390612467004888      -0.455503231768881       0.474128827464964     
  0.585299086554809       0.605137118288475       0.454267355574173     
 -0.634668085150388       0.181382886372652      -4.635030262472801E-002
 -4.446192004997895E-002  0.863692236327228       0.197668339948647     
  0.638939511578977      -0.851964628869021       0.510026606661725     
 -0.491949747826014      -0.551869320393076      -0.396235049111441     
 -0.248018955923597       0.801529277343167        1.15930831373439     
  0.329910807857047      -0.804150520980267      -9.494740265378053E-002
 -4.402774963786641E-002  0.683312564513322      -2.905933548781836E-002
  0.522698078259118       0.299303628882789       -1.17805149208959     
  -1.20258772296945      -0.332989141162935      -7.054710601295523E-002
 -0.387181144815369      -0.207222010898548      -2.892940216806127E-002
  -1.09022824115668        1.13361070181557      -0.557847461992042     
 -0.417415406975220       0.428412208060566        1.29063314446060     
  9.207171530225955E-002 -2.597850403532073E-002  9.010124155709344E-002
  0.142013375735764       0.323109116194211      -0.135034391657761     
 -0.334158364358540       0.184726596025570      -0.642788565845798     
  0.137198406689491       0.953055851505352      -0.242809849419972     
 -0.534561416576537       0.205819745721494       0.773398877989315     
 -0.147002299503207       0.126561213609144       5.123371867994433E-002
 -0.725313156993595       0.419227906770009       0.366998536766198     
  0.554033808491650       -1.39290051186604      -0.120622007322770     
 -0.311206347404658      -0.205703129145205       0.463775590288726     
 -0.461258536928171      -0.206158640823116       0.206860445258141     
 -0.756929340296871       0.289208537194482      -0.788263964061581     
 -0.467497087095318      -0.184530445415728      -1.632306917500425E-002
  0.411941076610651       0.286680342729523       0.279572698872377     
 -2.832793271510637E-002 -0.358057768430042      -0.129470799122760     
 -0.497121166325572      -0.125809640113055      -3.916563247276134E-002
  0.154725977048493      -0.207739421017512       -1.01367148466047     
  0.399428959997302      -0.828234132149213      -0.338434736663552     
   1.14991929659294       0.249149891746821      -0.227213888151104     
  0.230204143245701      -0.915943480598572      -0.873591639555146     
  0.515276209250896      -7.763739168991322E-002  0.418925548072801     
  0.894626190538186      -1.544648046270987E-002  0.346200066477738     
 -0.573577177488600       0.513023590289375      -0.190071084810553     
  0.119073135584659      -0.453771401801069       0.663400020768514     
   1.21768475754280       0.294704344455161      -0.428931355747390     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1546761665523        25.8064655998372       -1.41873521349216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.27847633672207        12.4166524240439       -8.69606801889191     
**************************************************
     Configuration num.    223
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735893029135255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12123197596135       9.516746770644709E-002  1.837811784321098E-002
  5.253540280276232E-002   7.95885253386842      -0.211162929169966     
 -3.698873066157271E-002 -4.228514120069964E-002   7.86929724361771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50545959830676       0.599567999230213        3.99536797112584     
   3.52404519453658       0.551752271260796        4.03912909912295     
   7.66201606070138        4.53340142158497        3.90549251697659     
   7.39563814533774       0.249870348362181       8.531706126402241E-002
   3.57095562271440        4.56919779451757        3.95734793079209     
   3.18974212545966       0.247794388441866       0.184907381817146     
   7.31393694913995        4.36266571364930      -4.082641501612896E-002
   3.25887673273277        4.22443486913653       8.752278526345333E-002
   1.37395568459396        2.30151899766566        5.93265526860794     
   5.44903299789845        2.35094668537719        6.05256711673971     
   1.37996375551785        6.32140765654078        5.82561030281263     
   5.38162915743287        6.37410416600125        5.84796274146971     
   1.33975642303961        2.35212266119282        1.90302241341126     
   5.45783754479635        2.47321539812551        2.11363342037060     
   1.39417056005313        6.34105685101365        1.97333423331093     
   5.42654250087284        6.36629740365825        1.90759505956815     
   1.60457015997027        1.94145974949148        4.05296769632337     
  0.895712617349658       0.234600212927353        6.36878434544217     
   7.60849628465214        2.79506090508964        5.61754073531886     
   4.98871176988005        2.67059916852727        4.08484896502826     
   5.81174741892811       0.508745068917611        5.69701057670439     
   3.22064068439524        1.86753316585293        6.33757838028859     
  0.955431899848886        6.53526854657364        3.84277143007713     
   1.88302327463718        4.39229697169226        5.58170854649107     
   7.38097254722961        6.00910806931902        6.17882074382726     
   5.70952857197912        6.01094253685476        3.97111756481601     
   5.18079312371117        4.28676395323984        6.34774508448030     
   3.47264954701660        6.65496537075787        5.58656545154356     
   1.10388976121047        2.78203254155121      -7.359233947730084E-004
   1.13049252954857       0.433104996649375        1.77281659612098     
   7.32307088295242        2.69586774308509        2.38506118732104     
   5.77996787181109        2.07263996408784       0.131450611302254     
   5.48645850332277       0.319841729211419        2.45312739510391     
   3.57322932450465        2.33581608379989        1.72090334533687     
   2.02925143995636        6.19969185252591       4.588521885583829E-002
   1.53934711628526        4.24972298705987        2.18493067994177     
   7.57880885983969        6.27049219206872        1.53266839542004     
   5.16150598623480        6.78673363645505      -7.274442135808629E-002
   5.27372772143705        4.49831035731727        1.56440155181283     
   3.37594511025930        6.41502792389061        2.43107622059399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.070400703604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.360563150987338E-003  0.161671615894002       0.227657663960923     
  0.381097542795416      -0.147833554895823       0.436455477649862     
 -5.225398759046457E-002 -7.564309867177499E-002  0.485700446491022     
  -1.15680949393804       0.109165471754153       0.367107845633600     
 -0.282592752569795      -0.331100541614928       2.124400868047194E-002
  0.907093557714987       0.663734221128867      -0.394663059114760     
 -0.669353794267747      -0.419090708344119       0.156496492914109     
  0.871870911395512      -0.310793638976756      -0.466948934592624     
 -0.213728186156899       0.325348263132149       0.394156879673673     
 -0.335817691360562       0.708339220246111      -2.812598057493132E-002
  0.429340461301528      -0.511377131020748       0.431478486726122     
  0.623029501662204      -6.263020401057062E-002  0.796338976506851     
  0.165998470300591       0.368322734602331        1.32788975847866     
 -0.757347844766871      -0.403892962658835      -0.986013852185376     
  0.504097283191204      -0.324196435973048      -0.549536557620006     
  0.157582325567051       0.496493006834810       0.112625500241975     
 -0.122936748427255      -0.159187826420372      -0.775386498651926     
  0.468529855893655      -0.207390631696081      -0.488856386127793     
 -0.113619303965694      -3.991207418116401E-002 -0.110352579099037     
  0.300410402106132      -0.309283297401051      -0.150394187502014     
  3.776504332870394E-002 -0.251248080383038      -0.203257493626354     
  0.221935469079158       0.219324605958091      -0.221964495242114     
 -0.291893343523309       0.139358168404182       2.673108063379800E-002
 -0.803511820487540       0.528378031487726       0.277493471082906     
  0.261665706615145       0.273821872766901       0.100541967632000     
  8.570373064793044E-002 -0.344036654277814      -0.434451343362870     
 -0.407910473179632      -0.657905718213750      -2.200770736509236E-002
  0.100580409039793       0.449019527518844      -0.573173103694261     
  9.771226686397627E-002 -0.266873085270212      -0.310716141664104     
  0.144774942378295       0.349764172768262      -0.256856115322455     
  0.552665745751249      -0.408875043620847       0.241879923399992     
  0.648270277692489       0.219517836614106      -0.304243339621618     
  0.374837944503452       0.101392544124553       0.327337717935809     
 -0.895367598656387      -0.535509008883996       0.244610039208577     
  -1.19122120702843      -0.215674003680896       2.863399973376983E-002
  7.746799936813363E-003  9.913456055777609E-002  0.450663354619355     
  0.116113504157193      -1.968803241923691E-002  0.110856998110487     
  0.328685818228400       0.100108402822952      -0.171337665824444     
  0.159722897239022       1.975600863123332E-002  0.283054879379597     
 -0.641235778419199       0.671632308088964      -0.392258391713612     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2072404121987        11.0951711754323       -15.8348692670243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42216585429199        9.49243199473423       -8.26628533889835     
**************************************************
     Configuration num.    224
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735893029135255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12582815806846       0.106883665511319       7.671315345194631E-003
  5.255263059415093E-002   7.96396908070360      -0.207752305178979     
 -3.699888727676943E-002 -4.229675214004402E-002   7.87145804834286     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53257966045860       0.611051141634792        3.98298160784101     
   3.52044915816325       0.550890559949522        4.03267262273743     
   7.66572113171326        4.53976399008547        3.90073954400479     
   7.40243694031329       0.264515467924672       7.917254738202499E-002
   3.56776823163483        4.58550219673642        3.94942110392817     
   3.19189463486416       0.260368890250495       0.197446516948069     
   7.32397578081460        4.36860821126281      -4.544627695907703E-002
   3.25939459454305        4.22818701834793       7.750553885498507E-002
   1.37330050116769        2.32606650858265        5.95112576210619     
   5.45517810423736        2.35697800233708        6.04215884276566     
   1.37605829716947        6.33121272803609        5.82311490109206     
   5.37688633851520        6.39890567325985        5.83005858130713     
   1.32445825570522        2.35893437343573        1.89317110260987     
   5.45416240176466        2.48420655287123        2.10554731898268     
   1.38309379252707        6.36468013657608        1.96014673180619     
   5.42293353235561        6.38384221800261        1.92272169032432     
   1.60439819696300        1.92107044190636        4.04054263716222     
  0.874762822236503       0.241112957993353        6.36344137741263     
   7.61281532194965        2.83605625559801        5.58169424854804     
   4.99754994396865        2.71065879811718        4.07891817755086     
   5.80989866368667       0.527254858941519        5.70872803981529     
   3.20821113148703        1.86183091433351        6.33557877714009     
  0.921972098567321        6.56556588228124        3.84814764927572     
   1.91936085820340        4.36825608131086        5.57602092810288     
   7.38090253423907        6.00402922044585        6.19236480645930     
   5.69932377833830        6.03087918970721        3.96323091182353     
   5.14722887298917        4.28963905850160        6.30582533689924     
   3.44041604484659        6.67823973136258        5.56660254425362     
   1.13023900704984        2.80342030905602      -1.095664537209335E-002
   1.14323783453858       0.437806307766594        1.77442348372594     
   7.28877632425582        2.70195855698485        2.37439443211576     
   5.78873804153457        2.08198522384003       8.908944706899845E-002
   5.50279228422220       0.302908945488522        2.43651067522554     
   3.61966276918119        2.36988000837891        1.71926605578706     
   2.03983402600105        6.16906238748553       2.301554658302368E-002
   1.54713875325093        4.26264826069608        2.20468280707300     
   7.60677904733301        6.28837449330321        1.53671140162371     
   5.12398093973556        6.81611357699884      -8.981969339341700E-002
   5.30526003032633        4.49431359135937        1.58633553237831     
   3.40314668954502        6.44371040920872        2.40795445389694     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.834988968032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.246576662385508       0.280102681149355       0.348581858588580     
  0.454070846467345      -9.170954058117707E-003  0.518333911284211     
 -0.186128462182439       2.760437651401635E-002  0.359641184987870     
  -1.37670824522978       3.433139656520822E-003  0.281211937994331     
 -0.118127228900750      -0.432608892727922      -1.713047491150461E-002
  0.883416130094442       0.515366260611848      -0.577724581881440     
 -0.892796583930160      -0.314722525396662       0.135281881427669     
   1.19127098484223      -0.280336085923170      -0.484672048228301     
 -8.918982989935749E-002  1.755933653129350E-002 -0.282458100806251     
 -0.507792175592714       0.956912065097509      -0.235447133584887     
  0.473324432466731      -0.614153653169354       0.472855818747368     
  0.411336955958435      -0.124986281396938       0.994334082212676     
  0.313715036642076       0.529476946119926        1.55726074777712     
 -0.615489916234871      -0.370933384566051      -0.904500265898273     
  0.775555344263015      -0.620529700493667      -0.349355313477056     
  0.297879532148738       0.135768929053966      -0.211834027536422     
 -0.235279465779744      -3.464371403889851E-002 -0.589309243748921     
  0.464839413922091      -0.159632363911341      -0.424861149176422     
  2.297821051050598E-002 -0.139264671230087       0.157704152284899     
  0.280792883802673      -0.615960320721629      -0.108598626833134     
  0.189217998785282      -0.479419618396320      -0.432359572540447     
  0.228143981025989       0.190684002071676      -0.165715581085007     
 -4.971366739739559E-002 -4.617714913883542E-002 -0.113403087499466     
  -1.05755911316586       0.753660366285538       0.333352141183874     
  0.268007085013369       0.359378110267715       2.879780719849208E-002
  0.206326238984135      -0.306094199818578      -0.348094571495434     
 -0.250781268764791      -0.487773865815725       0.227317299134735     
  0.344454185282370       0.466416246216506      -0.596260006822279     
 -9.279658834103612E-002 -0.300541573953131      -4.170564049162092E-002
  9.565194385593698E-002  0.338118633316609      -0.377137981284330     
   1.25609172812827      -0.419707871995139       0.224726923363002     
  0.709809638172951       0.261282176260452       4.449737476550108E-005
  0.334775068598717       0.545792263820238       0.367288495516120     
  -1.53037772653008      -0.733203848844108       0.134864288506007     
  -1.33769726016799       0.228818011483496       0.205962208996676     
 -0.118529585848167      -3.128549763388568E-003  0.356111870278153     
 -0.173030810103682      -1.594040437443757E-002 -7.985773501902184E-002
  0.591807360450284      -0.104849929873891      -8.402219804073985E-002
  0.119069918935919       0.362591671237528       9.291966538182253E-002
  -1.03232751952642       0.646780962127809      -0.349418269552150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9113569159087        10.5970519526316       -16.9907250309510     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.16148159921467        9.39559801382616       -7.29850967695345     
**************************************************
     Configuration num.    225
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.735893029135255E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13021192403138       0.119771742319612      -4.533742670257856E-003
  5.257247104440375E-002   7.96979852706007      -0.203911969338423     
 -3.700548609414411E-002 -4.230429584104920E-002   7.87286193689143     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55848726831493       0.624516857763388        3.96908090925656     
   3.51739934128081       0.550358456853971        4.02585951759036     
   7.66891855545557        4.54701775566856        3.89450948044296     
   7.40757445464277       0.280430805205502       7.192306995264693E-002
   3.56533138014873        4.60193742567514        3.94039313172180     
   3.19548735325297       0.274591863527557       0.207694100772266     
   7.33200339774141        4.37530423535356      -5.009719278754529E-002
   3.26230248315169        4.23186853271327       6.602299524664801E-002
   1.37231706167638        2.35048555645642        5.96812300419545     
   5.45876067242176        2.36814317714530        6.02695781907265     
   1.37295022453282        6.33909803160838        5.82098382085214     
   5.37347157863057        6.42391449088492        5.81523048639975     
   1.31087580909002        2.36812156232645        1.89167050188926     
   5.44825943373000        2.49479737465463        2.09253880733182     
   1.37491518700954        6.38626960053370        1.94596149709741     
   5.42128483371755        6.40364862800464        1.93735878564062     
   1.60217911532446        1.90098199194191        4.01962917618706     
  0.861039542277829       0.244434534439515        6.35356340911619     
   7.61806519234443        2.87441854097473        5.54858016500418     
   5.00820001741420        2.74097616471271        4.07220454914744     
   5.81253243211926       0.537004082188948        5.71102901362741     
   3.19735976523973        1.85914020902817        6.33074369227946     
  0.890355900546960        6.59520403695607        3.85246365819397     
   1.94413541198087        4.35545862377465        5.57452887596037     
   7.38360603385912        6.00433050807232        6.20383137443305     
   5.69191688895035        6.04844059231009        3.94840570688458     
   5.11161127808305        4.28402873638269        6.26799863303705     
   3.41266668627205        6.71171665644601        5.53995084706388     
   1.15432593166520        2.81834638207609      -2.461046383345643E-002
   1.16010199941951       0.446515252337400        1.77189266151876     
   7.27117687879003        2.69869785371023        2.36615679692638     
   5.80863798815291        2.09908843692807       4.549757109840922E-002
   5.52263656239121       0.295124952778369        2.42219881607910     
   3.64313269624573        2.39094770852561        1.71820024294318     
   2.03045108887982        6.13865875796040       1.359027796064605E-005
   1.55282604690803        4.27605133234778        2.22971268898979     
   7.63104239144468        6.30842282667094        1.53695545770912     
   5.09467286808575        6.84564939930381      -0.107516247882081     
   5.34091571387254        4.49821162310022        1.60646356688424     
   3.41633218242825        6.48385840614099        2.37850762880125     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.605772481002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.466621233150420       0.404925662930500       0.448761269878959     
  0.490835700190280       0.129950116558436       0.573441535350015     
 -0.291904833895566       0.144661785623202       0.215953296608120     
  -1.45811558506640      -9.397449565660529E-002  0.160938900349138     
  2.782794953896751E-003 -0.490425334660505      -3.434238233207858E-002
  0.774986411602382       0.363010909546935      -0.743469368785787     
 -0.978737403470350      -0.207150096509889       0.114751129856561     
   1.36868300515523      -0.234749594849586      -0.489765330273482     
  1.562423825997935E-002 -0.324787661857819      -0.941416445265234     
 -0.586811460514480       0.925575397725483      -0.462075424477413     
  0.454258251747693      -0.598080583506780       0.487554345757892     
  0.278702678937362      -0.151703070539655        1.04916882921252     
  0.423970335666912       0.595951828955272        1.64061376098706     
 -0.304801331502598      -0.361103418778383      -0.732296430295210     
  0.947704255698409      -0.816697658874057      -0.165193146908577     
  0.434746151529300      -0.128813515211478      -0.489586430555239     
 -0.304273625592457       0.141430593168063      -0.363939931568992     
  0.429368987079346      -0.127803426881609      -0.318760722704714     
  0.118405869439282      -0.225554256540876       0.403069318469361     
  0.215345221108815      -0.775031399789913      -0.134578180433667     
  0.260653036418978      -0.512276750007038      -0.549820906920599     
  0.254080118695116       0.192492117431838      -9.576577485383365E-002
  0.206465677567712      -0.287707227260496      -0.169183373337138     
  -1.16600290458868       0.896620551135147       0.303104058832640     
  0.193020827590174       0.398776648199638      -4.287712177461027E-002
  0.249046979987783      -0.287259350682364      -0.177389062658351     
 -0.143873353377651      -0.189343476519729       0.418507455318283     
  0.558700665507905       0.363605929605029      -0.553870576976657     
 -0.269777410094880      -0.274432243783010       0.370366975766632     
  2.330184282818762E-002  0.279049961204049      -0.487117615285485     
   1.66706102420774      -0.387667300429878       0.158436815777349     
  0.685248345364322       0.305752756676299       0.338905970494312     
  0.268037745382391       0.869591767551184       0.346866496765121     
  -1.92079940207031      -0.813919029099627      -1.338418275819255E-002
  -1.33706933933665       0.593523850314970       0.309917467110626     
 -0.196107973371453      -8.439146091659210E-002  0.246411333272393     
 -0.424626347936028      -1.758930590520261E-002 -0.244850804262430     
  0.784081524416260      -0.291999020712957      -8.606368566523909E-003
  7.333088945657644E-003  0.565485435205566      -7.162067564969010E-002
  -1.25375241137114       0.509852846641056      -0.279519448482513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8042866275473        10.3094105573602       -17.0084795851873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.38693155733026        9.34019131916476       -6.21034510963727     
**************************************************
     Configuration num.    226
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.760525307232508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13384401354736       0.132291592526380      -1.851588677812729E-002
  5.259752839640527E-002   7.97607284060650      -0.200572204963377     
 -3.700903374862145E-002 -4.230835148361141E-002   7.87361669508655     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58209108364773       0.638722455036143        3.95340280735688     
   3.51501068269482       0.550173511354012        4.01854709338421     
   7.67114495126576        4.55501775983272        3.88603788772931     
   7.41003169164083       0.296514862128388       6.290241878688425E-002
   3.56228623586395        4.61682495325715        3.93000384139312     
   3.20003027823015       0.289187661094460       0.216596705660887     
   7.33765290461018        4.38114442213110      -5.669299336900824E-002
   3.26770914002384        4.23490221315160       5.361797449544575E-002
   1.37085885360432        2.37310752669547        5.98041601829140     
   5.45844561337095        2.38212950384691        6.00578923487145     
   1.37154732535848        6.34438023830986        5.81812083140411     
   5.37191239854725        6.44699339612856        5.80324460213385     
   1.29891042256585        2.38021540402045        1.89850738443711     
   5.43987404608568        2.50243037064428        2.07562924410784     
   1.37154758061235        6.40515155172885        1.93049595814848     
   5.42081401675122        6.42241767189557        1.94865443248597     
   1.59686608946958        1.88282542767506        3.99219408930253     
  0.850156517168041       0.246893700661737        6.34071626598832     
   7.62613475834352        2.91017204166134        5.51914790324714     
   5.01991156442270        2.75658977182001        4.06485148404324     
   5.81658857901341       0.537852320573518        5.70202861146686     
   3.19007533118168        1.86058610260697        6.32247209800019     
  0.865285151781317        6.61972347750335        3.85610076408785     
   1.95543648568284        4.35478091280890        5.57567705673992     
   7.38808692644126        6.01040206840904        6.21158867661253     
   5.68894156173042        6.06550103377077        3.92759429634911     
   5.07312528957421        4.27532366270141        6.23385767094648     
   3.39185447788578        6.75125032831641        5.50453125651654     
   1.17409066588566        2.83233367173657      -3.927587847924355E-002
   1.17798551492071       0.459586354735975        1.76015161261590     
   7.27894663812473        2.68632392331005        2.35824393300440     
   5.83644440057810        2.12135388714209       3.680443368443035E-003
   5.54573139496278       0.301599806353732        2.41025277446717     
   3.63463888007335        2.39849234240935        1.71795833344028     
   2.00171663775960        6.11462276088837      -2.227329954830897E-002
   1.55612133880477        4.28933882274308        2.25663087779894     
   7.64404308542662        6.32807506645205        1.53135381109214     
   5.07729000954916        6.86901873152802      -0.127171827526492     
   5.37763839029221        4.51327038506551        1.62391953243814     
   3.40839320978955        6.53147855134361        2.34389329897797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.556056264897     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.671450716268048       0.500344529640270       0.530350421826536     
  0.506554681049176       0.270436432299058       0.595592630922594     
 -0.354293235358980       0.283237466457659       6.250036747933289E-002
  -1.41603978335426      -0.206845210262515       4.062356188349584E-002
  7.852114926055312E-002 -0.512624595599280      -7.544640661547967E-003
  0.620319784991423       0.240061950825387      -0.895568977776037     
 -0.945391696325197      -7.262907289150224E-002  9.192134271565072E-002
   1.35968457313680      -0.146065232580034      -0.502588724295056     
  0.110312262321274      -0.640494648017068       -1.46689592336060     
 -0.579059792147194       0.655757880946778      -0.638931487540745     
  0.377283899134348      -0.471425913615775       0.488451018490419     
  0.221779087638538      -0.145895688696915       0.963747544887557     
  0.533476185397067       0.564837528928691        1.57016459561642     
  9.929752997720429E-002 -0.348240223091902      -0.531190962538201     
  0.922861636532463      -0.903107052360485      -2.377570886236478E-002
  0.552063411502369      -0.140103074993914      -0.694790117467256     
 -0.312490472586507       0.332214704353312      -0.126518092378249     
  0.404674849421924      -0.130534855267935      -0.210203116929486     
  0.135166209700759      -0.300992843037902       0.603566678695658     
  0.114724117802145      -0.769607822305432      -0.250352949519248     
  0.269150625021872      -0.340955000751639      -0.557600980857685     
  0.271969767937089       0.214895476660423      -1.704090757727674E-002
  0.441182389091117      -0.534851063306228      -0.180920746039940     
  -1.13111653404343       0.980066701228596       0.197774773188448     
  5.232279735708464E-002  0.382764861178830      -0.117498180952481     
  0.205936995132302      -0.292114465111297       3.941480076662687E-002
 -7.003423109867266E-002  0.127495510555890       0.543760449630204     
  0.721969764512440       0.158750061234209      -0.423692369085050     
 -0.400440482833436      -0.215184682572364       0.827347686880874     
 -6.515463852468756E-002  0.182011205915544      -0.552670380850957     
   1.48648894945288      -0.318339064826136       1.985220346594247E-002
  0.562381524616597       0.370518260042314       0.651524567296904     
  0.145989879231283       0.948577835431797       0.258832596241571     
  -1.76588476009009      -0.758564893101052      -0.121264614316938     
  -1.18037895950188       0.789594830653637       0.347821821708408     
 -0.228289021434250      -0.135198092445493       0.147654094736688     
 -0.516913473822012      -1.017570081207884E-002 -0.341220013307515     
  0.854281839538367      -0.414393075512892       9.326792659871710E-002
 -0.168113446338020       0.512248637472784      -0.190361886513979     
  -1.23081030724457       0.300889846155619      -0.211486878375727     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6481024999530        8.88385608058814       -17.0173139240753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.85795861671206        9.34792231941807       -5.71853045534202     
**************************************************
     Configuration num.    227
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.760525307232508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14064514091740       0.151907659273487      -4.921012808887531E-002
  5.265438885609286E-002   7.99118999542891      -0.191772719614482     
 -3.700615931579821E-002 -4.230506546122087E-002   7.87300516379501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62264503727791       0.663816380534120        3.91988160557233     
   3.51313580199372       0.550538630265027        4.00290759139398     
   7.67299767810479        4.56891618134993        3.86684920904723     
   7.40595919799676       0.322952356040369       4.302349760758575E-002
   3.55498380373995        4.64362043261924        3.90815538478656     
   3.21176482749537       0.318089569008815       0.227151641715031     
   7.34477380375368        4.38936244999523      -7.079756545306827E-002
   3.28647110620483        4.23922330213745       2.863251231932430E-002
   1.36640777930245        2.40575635198989        5.98353682733213     
   5.45055650159768        2.41329889573430        5.94890418702704     
   1.37333435795305        6.34781139133355        5.81384817396795     
   5.37335726550747        6.49008638406097        5.79070291259773     
   1.28018824635191        2.41266001301829        1.93337899689495     
   5.42686419315653        2.50907065129429        2.03123705410960     
   1.37332857413588        6.43229042061165        1.90150957461683     
   5.42586751020289        6.45874292659210        1.96068145890092     
   1.57051409858906        1.86286946901404        3.94088216705935     
  0.843196887514027       0.255821952100743        6.30902708276506     
   7.64278857513122        2.96362013117858        5.48719517987646     
   5.04345493293632        2.75017484884043        4.04481010630419     
   5.83185640748824       0.523429041214831        5.65659103735189     
   3.19029441034020        1.87796494036377        6.30504833534244     
  0.844462837150830        6.64087448792369        3.86205323232475     
   1.92851048518955        4.38302542186947        5.58166480757241     
   7.40415471321398        6.03486809006952        6.22055247542994     
   5.70056478281703        6.08832292280133        3.88952807837930     
   4.99442678822111        4.26846536096240        6.18514910202613     
   3.37142089758205        6.83563981335566        5.42390974373841     
   1.19533997494605        2.86063650587354      -3.840648029394431E-002
   1.20575772066625       0.489988683776990        1.70560443481754     
   7.34702702707885        2.64313180173541        2.33748961004616     
   5.90705303627067        2.18065193964335      -5.423918953359462E-002
   5.59824458437669       0.356148723902603        2.39147747898051     
   3.54867215994997        2.37501957823281        1.70793945458529     
   1.89711291511766        6.09740570407933      -5.346609173374582E-002
   1.54971273971927        4.30999795882095        2.31334458677728     
   7.64753757177322        6.36312823701235        1.50655713948695     
   5.08463656531387        6.89305629752605      -0.161626156155697     
   5.43931160489286        4.56630691731905        1.64904499001924     
   3.33755370556149        6.63812533841286        2.27435245637807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.862771788496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.925161406327549       0.422343445012852       0.657588362734786     
  0.463348128210895       0.598358471193592       0.497732719478979     
 -0.318340232320064       0.571925354203978      -0.152827915821108     
 -0.964906337034400      -0.445252496790271      -0.201137819350058     
  6.426511059261623E-002 -0.493091817692961       0.188879503126894     
  0.196924952654241       5.755542348304293E-002  -1.09287971870953     
 -0.608927608912059       0.260793247455394       2.393679939338538E-002
  0.783346849431286       0.109558877229562      -0.522670499296817     
  0.205437625869027      -0.995283202253270       -1.56781245685639     
 -0.354164301944754      -0.123343358404165      -0.500241550538646     
  6.012925236119653E-002  1.872732104352252E-002  0.483063770243093     
  0.351482501050892      -0.169972853687973       0.572552066311310     
  0.820262541339325       0.141423886816599        1.05565574159978     
  0.533123259642781      -0.404275868213462      -0.154708050488673     
  0.333834125777305      -0.798144314360547       0.102645697226940     
  0.734618876878948       0.375763005372852      -0.919183914427568     
 -0.104454802249357       0.583052021075695       0.248244963594944     
  0.328435243374637      -0.238552249347640      -1.271693732867350E-002
  3.703019288516280E-003 -0.388016170576216       0.755660381425013     
 -0.150246381832524      -0.390437555771112      -0.580508564652962     
  0.135266927265555       0.309789745501438      -0.336893279382185     
  0.247696888410059       0.323280562293385       6.006260764284257E-002
  0.679509487471749      -0.817650858993876      -0.130124463119988     
 -0.689055772598532       0.966832833474969      -0.130322855307231     
 -0.348976486281444       0.276252299127572      -0.305755714194580     
 -8.676128618568710E-002 -0.263054154398251       0.374005167203282     
  2.512897334143498E-002  0.521647837870135       0.530178992635831     
  0.898903078420814      -0.447951489717578       2.521742705050966E-002
 -0.442104563713576      -9.078277675427895E-002   1.08381838059685     
 -0.255942232651488       9.155959966135051E-002 -0.452019203375878     
  0.239295552591948       4.037651743311630E-002 -0.266770302203047     
  8.342010748946679E-002  0.472091444978217       0.804467068419059     
 -0.236801662390510       0.395686567242843      -1.473142217141877E-002
 -0.338838289604349      -0.340589363844324      -0.150642937819001     
 -0.430422494101579       0.639292316906235       0.267938057563232     
 -0.142380580291635      -0.138265276898005       4.915116324417693E-002
 -0.383233356541438       3.076657308287289E-002 -0.302922436752876     
  0.631703835788990      -0.393363756074058       0.377654554973294     
 -0.576934939273885      -9.339237716959552E-002 -0.275333867293920     
 -0.453349211290240      -0.190329270424350      -7.525335109382596E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1217989688652        1.12680701873552       -19.0700400204345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.63044705807042        8.77726209878574       -5.36453439812477     
**************************************************
     Configuration num.    228
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.760525307232508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14541397995800       0.164748978457752      -7.483392723522618E-002
  5.270424842292429E-002   8.00493274198613      -0.183380744749233     
 -3.700171446095271E-002 -4.229998414841617E-002   7.87205952757019     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64883096613293       0.683274383791643        3.89602093914562     
   3.51495467515498       0.552071955742990        3.98989744268889     
   7.67352888578316        4.58107167100663        3.85094172611248     
   7.39559246650913       0.338637680067191       2.628343054459439E-002
   3.54859361038563        4.66339549080033        3.89377665693347     
   3.22156801486049       0.340970737242592       0.230678073204650     
   7.34781983271214        4.39391455569066      -8.267451691634718E-002
   3.30589139887483        4.24298866224527       6.510582672147183E-003
   1.36272023106029        2.41682960093419        5.96569044982736     
   5.43855491402825        2.43708915256028        5.89703771436006     
   1.37761795950606        6.34882886390045        5.81548676466089     
   5.37881425099286        6.52409219969221        5.78806438417238     
   1.27442289672382        2.44022090977616        1.97454453377205     
   5.42301012979912        2.50800111938120        1.99212698027245     
   1.37727910842113        6.44564240936799        1.88110997443871     
   5.43796313466459        6.49185335150579        1.95749839628381     
   1.53955907656527        1.87031741950238        3.91638565105953     
  0.846253043458848       0.264113729167682        6.28437486377015     
   7.65149902121040        2.98529102372136        5.49210861379377     
   5.05352362193292        2.72120865396389        4.01624361316194     
   5.84199850290056       0.516665499411797        5.60707669403545     
   3.20544742600643        1.90388615393341        6.29249733223791     
  0.859802386610365        6.62771826439770        3.86559816008458     
   1.87486139274829        4.43449983517983        5.58456055518168     
   7.40674468197852        6.06322891536810        6.21363749909170     
   5.70972348400457        6.09535090417397        3.87632545018717     
   4.93437092318847        4.28481601460067        6.17033094886026     
   3.37738988606740        6.89249065153505        5.36542115248364     
   1.19379534063609        2.88464269449399       4.581305944298585E-003
   1.21720354353657       0.522857887002814        1.63563753093676     
   7.40657042813812        2.60595144274941        2.30776801822907     
   5.96737222992747        2.24874253293076      -7.567887875019548E-002
   5.63189738238801       0.418314835532710        2.38109889328336     
   3.46677793453344        2.33780368048658        1.69196780089884     
   1.78578886006453        6.11110219899268      -7.058108472828270E-002
   1.53802708651258        4.32003252970726        2.36170581412419     
   7.63801750251314        6.39283341630865        1.47289202827392     
   5.11524697059863        6.89435481117171      -0.178738187943416     
   5.46650190412004        4.61617176167062        1.65560882782211     
   3.25675105770036        6.71233972583505        2.21871263841927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.946083493298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.978673808227995       6.119008415727503E-002  0.721828364017605     
  0.434952950952183       0.824245641054861       0.318877669919293     
 -0.234640725316600       0.732331995938212      -0.171164087023814     
 -0.467204525425616      -0.536627029437390      -0.359309130698161     
  1.831910543483879E-002 -0.407784870080442       0.335592780517042     
 -0.150053455165844      -7.409751703395939E-002  -1.18317457308476     
 -0.295998552680699       0.545339751175214      -2.146958817112088E-002
  0.129357219596486       0.248891267459887      -0.424589811363944     
  0.219937464166595      -0.925496403231669      -0.766537901443485     
 -9.818621264007793E-002 -0.464556551737521       1.791514697771719E-002
 -0.287999448935546       0.543960931404221       0.453757169058023     
  0.549577619185831      -0.288152348911281       0.243687532662172     
   1.01220496323780      -0.298018921821545       0.350482479244687     
  0.626874237997852      -0.376268569669573       4.812972142991292E-002
 -0.542411021968953      -0.600531025461212       7.778493024574178E-002
  0.859776244745513       0.700601283122233      -0.939122293494240     
  0.178749080154782       0.595701435072018       0.387867853758660     
  0.267963428103875      -0.289828134252538       5.293214705338609E-002
 -0.156855311089594      -0.341757407366662       0.547919989165408     
 -0.336424139783463       7.573565552542383E-002 -0.612400582990134     
  1.789601243049776E-003  0.729636696097806      -9.392656405832041E-002
  0.121271947924737       0.427199224439120       2.984284740591953E-002
  0.557146642751092      -0.667360857461634      -8.047760080305280E-002
 -0.207617823663923       0.541683591960489      -0.316870334684876     
 -0.650449365660240       0.193949867186471      -0.473763743977876     
 -0.317542404677668      -0.182593589511963       0.358056122365914     
  0.125373066514270       0.449121263519926       0.235975453259990     
  0.902068702473466      -0.887176973635200       0.418206175237964     
 -0.247219107705924      -3.214770398394018E-002  0.525830478802766     
 -0.387559784710603       6.136405407025395E-003 -0.110846637365359     
 -0.425233781925057       0.452129692260355      -0.280321098573197     
 -0.400118159560120       0.355083098489393       0.472000348812940     
 -0.523184660766711      -0.293817339832720      -0.227548518919987     
  0.546635341863669       7.591832894056075E-002 -0.137952490852987     
  0.340565789247002       0.291082158325135       0.148869434446145     
 -1.454814994353245E-002 -7.876354516769474E-002  5.105249803407750E-002
 -0.229136127717829       7.545359686294846E-002 -6.808622850054466E-002
  0.268782457427234      -0.151227497920859       0.617159718662860     
 -0.837139048893150      -0.621990826540146      -0.238097394526342     
  0.635851051331101      -0.433689657331715       9.168769324644392E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.8528268717120       -5.15942888932541       -21.4705906876984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.60453855309628        7.91713693514434       -4.21822371246235     
**************************************************
     Configuration num.    229
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.760525307232508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14708670062669       0.171949096553861      -9.180582619671326E-002
  5.273190604797805E-002   8.01339844586370      -0.177556068237543     
 -3.699609179060428E-002 -4.229355636877954E-002   7.87086331284551     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66255179598251       0.695074308489531        3.88109452664990     
   3.51655464529268       0.554130255742797        3.98190683529953     
   7.67215000112803        4.58960468713727        3.84036026176652     
   7.38546633145083       0.347204923717415       1.383897327540883E-002
   3.54390395085566        4.67490915794978        3.88464460836675     
   3.22616014556854       0.354957398420833       0.229794198429711     
   7.34775972878776        4.39664785059049      -9.003240838785684E-002
   3.31820385575503        4.24621153441972      -8.673940215142938E-003
   1.36108819350874        2.41924618982818        5.94944951986980     
   5.42978804692190        2.44930353653663        5.86217964162749     
   1.37966482460165        6.35209012955331        5.81856083373511     
   5.38468390603769        6.54470202563033        5.78647782892857     
   1.27680015927290        2.45495877463211        2.00151800202067     
   5.42205246990583        2.50506253647476        1.96733126755298     
   1.37768655905758        6.45106883972661        1.86914005794952     
   5.44922607175054        6.51610926973411        1.95049191405725     
   1.52196804083808        1.88688065883835        3.91203419400132     
  0.851591922863413       0.264283811215116        6.27156955542260     
   7.65348148517733        2.99350651987490        5.50808065200392     
   5.05210794032937        2.70424141275134        3.98948660147498     
   5.84501271673397       0.527699988043422        5.57213047109571     
   3.21730510485498        1.92518754648139        6.28367900785336     
  0.881206549005034        6.60907940785720        3.86645042065086     
   1.83700678705133        4.47737392533238        5.57961542390999     
   7.39818040897985        6.08457149303035        6.19980596054989     
   5.70740513701183        6.09596728213783        3.87679270790294     
   4.89776297122594        4.30415240218624        6.16773536141065     
   3.39516675845955        6.91350657367534        5.33395778884142     
   1.18806698190571        2.89976761339190       4.203420971283144E-002
   1.21550364606932       0.545552957578578        1.58578349735304     
   7.43380667968040        2.59180212585822        2.28157860077391     
   5.99784776929339        2.29868366035650      -8.400614754196149E-002
   5.64359307491651       0.452424838042120        2.36932824010342     
   3.42834639297213        2.31508202610412        1.67980279544686     
   1.71709720448301        6.12490048786724      -7.551065514706802E-002
   1.53318519388359        4.32346507106189        2.39420062402042     
   7.62536715396694        6.41227230866620        1.45119057087968     
   5.13859185886044        6.88870593276266      -0.178816858349843     
   5.46658644069097        4.63688452462692        1.65319147358327     
   3.21866217104725        6.74875052589538        2.18671953449100     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.863232602031     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.976397456234437      -0.213860718688841       0.721410752790182     
  0.446685768826353       0.886980397432085       0.191314659670905     
 -0.192150228736501       0.800240684773109      -0.115319864993571     
 -0.207439095106274      -0.524015809321505      -0.427738745592933     
  3.030146689396825E-002 -0.310739260685130       0.381629837115946     
 -0.307436985068787      -0.163298048081661       -1.19203189558953     
 -0.163620579074721       0.712161241628017      -3.782654258251163E-002
 -0.175429014623016       0.279879813555504      -0.291089032936422     
  0.214743529377349      -0.768505201404253      -0.175615349558176     
  2.593069655354295E-002 -0.407244926205676       0.370914865911879     
 -0.476660351170968       0.868813768432777       0.415087467178426     
  0.638921172929062      -0.392770590951203       0.105854062781700     
   1.02758755099864      -0.504061611225831      -0.152577892224884     
  0.652813861597824      -0.243276149353322       0.127736687792931     
  -1.05091034950042      -0.505284081103674       8.296099045309216E-002
  0.879036662499263       0.606798690345817      -0.918204503202046     
  0.320036062973547       0.504213472805312       0.390184974931339     
  0.235395027525774      -0.222186149719496       4.010034233980377E-002
 -0.244498103065315      -0.282423297670223       0.288749600787014     
 -0.386176246447354       0.312057930651786      -0.471849772643270     
 -5.533752493132249E-002  0.782150838758143       3.747600600791839E-002
  2.702833300853627E-002  0.440262205611820      -7.711063023165202E-003
  0.375774316568926      -0.402954644864067      -9.029695718993706E-002
  4.333748883312633E-002  2.815045736085126E-002 -0.332603027748618     
 -0.783413287047439       0.163697926726082      -0.545929164099261     
 -0.352844460445622      -0.113359079501535       0.222891326807538     
  0.243347454199572       0.257887353406613      -3.185149661558437E-002
  0.822039562319800       -1.01365555788684       0.637106908500022     
 -9.274991553733397E-002  8.410931404075265E-003  0.116914143009239     
 -0.417365006488205      -6.553418932921844E-002  0.184800479295457     
 -0.555096646133627       0.634054323421207      -0.189666136201622     
 -0.660021152143773       0.138451286704162       0.195685640526138     
 -0.591938062429596      -0.620344380931220      -0.287727331405402     
  0.768366423440247       0.252500008332146      -0.123189986918709     
  0.727098097520991       0.113354177757609       7.606545413566924E-002
  2.931251983804351E-002 -3.874252053767074E-002  2.893588976387028E-002
 -0.133225490721771       9.390632977586871E-002  0.116190821493151     
  4.236032947199040E-002  6.454490282984060E-002  0.644184284592898     
 -0.907089209895975      -0.727026633719546      -0.179026400420423     
   1.19254197444557      -0.458703090728914       0.191653647178647     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7122054214446       -7.68068009066073       -22.2984019401359     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.61027779428281        7.17840369957379       -2.87128050500794     
**************************************************
     Configuration num.    230
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.760525307232508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14751952741514       0.178600225865308      -0.109189487298477     
  5.275230879898610E-002   8.02148716920712      -0.170699765260883     
 -3.698803118853298E-002 -4.228434157021067E-002   7.86914843177270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67441768337021       0.705822524611837        3.86630495007232     
   3.51798607928951       0.557680285776196        3.97412335467615     
   7.66937305451382        4.59897438111859        3.82949683327929     
   7.37345562710558       0.354106014359655       4.452082800320695E-004
   3.53843019377279        4.68533753193421        3.87594852821919     
   3.23059690335296       0.368360646257306       0.226856103625414     
   7.34649735672382        4.40049697494757      -9.671952455329680E-002
   3.32967705350568        4.25001076113412      -2.404188551486548E-002
   1.36058559295253        2.41811936467953        5.93332216395356     
   5.42139027756507        2.45970552345324        5.82776146982699     
   1.37876495098827        6.35950098815109        5.82364917928394     
   5.39215553623062        6.56442324813251        5.78433409495274     
   1.28313350239729        2.46731533469149        2.02741766203707     
   5.42226579915253        2.50052136092344        1.94258193402594     
   1.37305268963204        6.45475427595274        1.85836546294354     
   5.46423092699783        6.54271398479232        1.94007827314225     
   1.50831134275765        1.91197813686300        3.91584474626544     
  0.857562984022583       0.258761595038624        6.25770142701302     
   7.64914145193228        2.99622767572810        5.52930833123807     
   5.04513364539563        2.69442959700403        3.95417382851965     
   5.84439870371004       0.551465376784988        5.53758320640589     
   3.22782197652140        1.95138235855077        6.27556299041782     
  0.909848378183506        6.58677918314197        3.86782208965321     
   1.80161419969035        4.52249017295065        5.57058953695311     
   7.37909664423327        6.10927926546553        6.17851248185014     
   5.69673695767910        6.09266448856473        3.88026327991749     
   4.86351874380198        4.32770466280860        6.16795622160370     
   3.42365504567606        6.91980635552941        5.31166448961140     
   1.17915794001458        2.91173763841162       8.082034579628923E-002
   1.20538379158856       0.566828998092773        1.53728560666375     
   7.45156008846716        2.59051299404540        2.25307609263811     
   6.01823648203686        2.35197928791062      -8.946766097474046E-002
   5.64597500963154       0.476877310643522        2.35338440334498     
   3.40111220663133        2.29815192833484        1.66498102050837     
   1.65996707227969        6.13879097020452      -7.776625455386552E-002
   1.52996275000658        4.32650211622535        2.42617497248004     
   7.61094446134010        6.42906039422901        1.43229764220527     
   5.15912679198767        6.87975741935481      -0.167836403121890     
   5.45034007706988        4.64360338900641        1.64844123925717     
   3.19995797555862        6.77600980718155        2.16011075787191     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.763133662149     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.977219826647570      -0.437185106049973       0.690211261751990     
  0.478871008303058       0.830373184384854       9.246772851587896E-002
 -0.175654867260035       0.834750869493085      -2.187203327117445E-002
 -2.477593701883076E-002 -0.441890645697682      -0.498816989027070     
  8.525536872565591E-002 -0.172899684316783       0.381802341624103     
 -0.417507343518055      -0.274554657475682       -1.15509463699674     
 -0.110966584169223       0.850749405657757      -4.599027556241599E-002
 -0.358153400802758       0.313537284814725      -0.102531353544925     
  0.157210335333344      -0.550580098444405       0.347544821983446     
  9.779656940403038E-002 -0.174340204641145       0.635089646654370     
 -0.579277929927200        1.11997698565822       0.351546135400113     
  0.656835098745002      -0.512736117241949       3.334792195203325E-002
  0.942002019257598      -0.620722892810487      -0.655175501015803     
  0.626064704565248      -1.045930030511068E-002  0.165432948644983     
  -1.20810494357012      -0.425732361191832       0.139256656685046     
  0.750162445204877       0.246088768724851      -0.861238508663452     
  0.410104437121069       0.352671153139464       0.317102935333295     
  0.201564251830332      -7.036568394059760E-002  1.404583199581682E-002
 -0.261915589184143      -0.211722433817883      -1.795097027983706E-002
 -0.392025240292619       0.449553514748057      -0.164814101891253     
 -8.598576419586379E-002  0.677876621790606       0.134560855106800     
 -5.067896865921829E-002  0.389219457509481      -5.677779254018609E-002
  0.148077720714116      -5.981152103536046E-002 -0.145108013182140     
  0.216083021755612      -0.591859769651719      -0.284685476042385     
 -0.829649670303143       0.143281564455859      -0.558256415069222     
 -0.278118462735958      -2.824953371114286E-002  4.493143527274193E-002
  0.402221753825143       1.252456013566860E-002 -0.325274625218680     
  0.681787357754139      -0.957727490328749       0.776670198429817     
  5.216924656761865E-002  5.542521410581409E-002 -0.198036165016292     
 -0.388995083951346      -0.144990861933632       0.504916649277312     
 -0.460108768866659       0.705568687795879      -4.760354608839947E-002
 -0.855232349326808      -0.193498974902005      -8.367487907567180E-002
 -0.548647759476573      -0.796261805610697      -0.292702356590110     
  0.765723944910014       0.327788190202315      -7.772156576302829E-002
  0.962386143001277       2.047411703640670E-003  3.781419526595257E-002
  2.987321647773807E-002 -3.351448016616043E-002 -3.592747984238107E-002
 -5.323226408817829E-002  0.109709362710313       0.287310983837139     
 -0.124856205125172       0.296594398713178       0.534104135663135     
 -0.878879106801791      -0.607391451879233      -0.117898307049969     
   1.38873051588586      -0.412588428019733       0.245878216600831     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.8565188623887       -8.83337135757587       -22.4072248292780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.99152303049732        6.54711326554567       -1.18861504154421     
**************************************************
     Configuration num.    231
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755513569316461E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14829929499789       0.184451081131648      -0.126863212038674     
  5.276661641789014E-002   8.02903430566039      -0.163288927943870     
 -3.697589480015221E-002 -4.227046737428269E-002   7.86656643325785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.68453769469263       0.714621334781804        3.85117537786083     
   3.52042013259218       0.562045188687879        3.96529328321450     
   7.66586133964468        4.60919047856832        3.81827096562854     
   7.36183902273688       0.359493641408586      -1.384839066152307E-002
   3.53346193522809        4.69501526303500        3.86787267062644     
   3.23559713103634       0.380687343097874       0.222452958586932     
   7.34508070011195        4.40424511698227      -0.103071012565431     
   3.34007922716095        4.25325139013062      -3.888612364264922E-002
   1.36118497188620        2.41409183124685        5.91824593232400     
   5.41421278914397        2.46824863643811        5.79534933411565     
   1.37461747485043        6.37208681048850        5.82958420449931     
   5.40351397020600        6.58067960192322        5.78179417113484     
   1.29319431639198        2.47764741323550        2.04960550921652     
   5.42316367676225        2.49712695328974        1.91849841532142     
   1.36260279878506        6.45697993806760        1.84962074669978     
   5.48180533859140        6.56969760650814        1.92550066131935     
   1.50155733437817        1.94177195902837        3.92542638430091     
  0.864604779373269       0.248287995883721        6.24277139800616     
   7.63900411683038        2.99534720757892        5.54986866235160     
   5.03457844042218        2.69164884999558        3.91178221248623     
   5.84006084116349       0.583649404854896        5.50532868588968     
   3.24049683323540        1.98224335389980        6.26913854778756     
  0.940038575984599        6.56612836299730        3.86570380221928     
   1.77071516613175        4.56215899602629        5.55666659479007     
   7.34890268272337        6.13476591938666        6.14708184755585     
   5.68033378027363        6.08771364842749        3.88358548054547     
   4.83431635255557        4.34725781555009        6.16211211387324     
   3.46445707810185        6.91109196313750        5.30054067777083     
   1.17275608613241        2.92137150916565       0.114879060013361     
   1.19080265151344       0.586791677571292        1.49645043074787     
   7.46133867604891        2.59994967016711        2.22645437960973     
   6.02530942101031        2.40291883688944      -9.621332731760203E-002
   5.64095842657585       0.489434819477335        2.33064448444080     
   3.38765061698196        2.28794558735951        1.64753807812091     
   1.61871434261002        6.15143883849260      -7.791766271182984E-002
   1.53120075832838        4.32721936431476        2.45786348712902     
   7.59725023252100        6.44653922208652        1.41917742387183     
   5.17642369774747        6.87432327228548      -0.147417019355837     
   5.41686780820261        4.63791724715532        1.64117773049889     
   3.20419122323485        6.79268730515558        2.13892282953894     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.687824380781     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.956215688719821      -0.556807681092836       0.622141889400725     
  0.499442119109267       0.646358032665495       5.192806901189996E-002
 -0.151706364722062       0.828242115966562       8.054406684103282E-002
  0.103327775418696      -0.311189019140887      -0.552014432590305     
  0.148677664330945      -1.394227415734455E-002  0.347313993985957     
 -0.496425616949051      -0.408396700712003       -1.07866770878209     
 -8.108503571193344E-002  0.945104686814588      -6.563019362766374E-002
 -0.466656126137742       0.363896891029589       9.952356401779987E-002
  7.689608044545983E-002 -0.295207636401950       0.776596421621107     
  0.103528086405808       0.145685926643188       0.771192867511829     
 -0.561445298903813        1.17499043517696       0.243159741259612     
  0.551296366148526      -0.615829426609646      -1.828309001600852E-002
  0.791122948218744      -0.649314954953426       -1.10062884893959     
  0.582809733946171       0.221307490673964       0.193009345176590     
 -0.913203715370491      -0.330015091003427       0.244873241814876     
  0.457127337448473      -0.278341531563070      -0.737715995643834     
  0.445347701833780       0.123222525353721       0.256361731952438     
  0.151042172964166       0.145591389864743      -1.964437996201078E-003
 -0.193736285746537      -0.159986341134356      -0.304794347396292     
 -0.355504094405389       0.475578251333367       0.191739029465033     
 -7.292655325812128E-002  0.437106588735187       0.194126741478858     
 -0.145753021360905       0.266448331006055      -0.117587027659682     
 -7.549855375989883E-002  0.310325410337847      -0.178305361352306     
  0.296455622604270       -1.12288829594329      -0.177876367227888     
 -0.712473213421650       0.106016764580419      -0.458119281469685     
 -9.794755873782778E-002  6.714729186209800E-002 -0.173306203789226     
  0.595625218237257      -0.180430146009511      -0.565344953498255     
  0.435174081953941      -0.706170038169212       0.814312024323096     
  0.142261988274406       0.119793996365832      -0.469171217714508     
 -0.311940089959524      -0.244400889817199       0.784290716127943     
 -0.412381586855412       0.690291030994859       0.113835402822213     
 -0.962753115437606      -0.567922283124514      -0.243326436315869     
 -0.418363467460079      -0.800123988105224      -0.240778793962477     
  0.756321554509699       0.325675688754602      -7.204452630517712E-003
   1.04691557450448      -5.710255573444709E-002  1.950131037383845E-002
 -2.880227020258984E-002 -2.639995766883434E-002 -0.160508688042162     
  1.104925211028944E-002  8.637775982380463E-002  0.395450328391546     
 -0.203962436184808       0.486255124716150       0.283641020697021     
 -0.723114581900858      -0.328310388246046      -8.493464779846359E-002
   1.15638092584621      -0.331960902929968       0.256990053765468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2311946480360       -8.81559829046772       -22.3842292365785     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.15712667131910        6.04262234462493       0.494977898751091     
**************************************************
     Configuration num.    232
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755513569316461E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14839516046762       0.189053860106745      -0.143627783077657     
  5.276933181334226E-002   8.03592323994897      -0.154307227692589     
 -3.695993304044692E-002 -4.225222005271155E-002   7.86317059270366     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69275723656363       0.721554191904083        3.83671944608009     
   3.52380766412579       0.567031144232289        3.95609064600195     
   7.66166229196130        4.61902395059596        3.80861831678213     
   7.34947376519165       0.364008654528333      -2.783773579353531E-002
   3.52890781241087        4.70372456864766        3.86172180624649     
   3.23946233687420       0.391090233391273       0.217871278771681     
   7.34290589466266        4.40757648632945      -0.107737782129826     
   3.34788300014431        4.25681027552446      -5.218923501902015E-002
   1.36209734965024        2.40749801734163        5.90667853225609     
   5.40692945477965        2.47608001245654        5.76618711581769     
   1.36676052229453        6.38810062903992        5.83711017349807     
   5.41633189634676        6.59133295611692        5.77925202809027     
   1.30688764617501        2.48504416540805        2.06814710640541     
   5.42545324352292        2.49471934736740        1.89566533019857     
   1.34806042911640        6.45725035348553        1.84393383612583     
   5.49943450462596        6.59450639441550        1.90939247744668     
   1.50100179973145        1.96915202123714        3.94106033130189     
  0.874597988181939       0.234614749413118        6.22963366174495     
   7.62341764300778        2.99216324025370        5.56596098166156     
   5.01892443842776        2.69574711995809        3.86723613575415     
   5.83188253630962       0.619812256240293        5.47713479040388     
   3.25322630079542        2.01425395503681        6.26284469074177     
  0.968644200446275        6.55185853188525        3.86358972830928     
   1.74809640184503        4.59085231943949        5.53927822076752     
   7.30548652691217        6.16218271862169        6.10925279357628     
   5.65951859124811        6.08383180131915        3.88544915264883     
   4.81361267040947        4.35947080901319        6.14781065586294     
   3.51357965796932        6.89184051929895        5.30253938995691     
   1.16740068576695        2.93204456777579       0.141424389104717     
   1.16925741102342       0.604068815480162        1.46679222248575     
   7.46075866416948        2.61750382177956        2.20264424010831     
   6.01614380715366        2.44317838326757      -0.102423432082531     
   5.63064806379458       0.487682995517945        2.30148112704269     
   3.38979550070514        2.28304335010167        1.63080952108142     
   1.59291108859641        6.16322573295426      -7.501854401115650E-002
   1.53398314402510        4.32345455862461        2.48868284546912     
   7.58310103385760        6.46394234181965        1.41537425315902     
   5.19200632446674        6.87684266558990      -0.121330984504368     
   5.36915159988595        4.62607184463617        1.63676579141458     
   3.22575853783856        6.80129946594379        2.12139299632765     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.614109039932     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.928856595446002      -0.593384742312556       0.527380345661484     
  0.514550631678672       0.362543556772755       6.933613426527534E-002
 -0.125159751043550       0.797464981205274       0.160299477184409     
  0.181458003472625      -0.173172283529490      -0.584795835696299     
  0.205683870034708       0.145149176619130       0.282709454537844     
 -0.541516493419820      -0.552840554303539      -0.990147624084309     
 -7.277203015952166E-002  0.976584963200899      -9.629033565851645E-002
 -0.522200231011393       0.416904577789261       0.265770854911801     
 -8.179726528083790E-003 -2.023750259081488E-002   1.11455228183679     
  6.009989979480106E-002  0.483677628348312       0.815096003112289     
 -0.419571097326493       0.956669140079544       9.471941347048420E-002
  0.291023468475320      -0.658436363699323      -7.503028397823784E-002
  0.591176626788157      -0.606029636784612       -1.41826164936799     
  0.518222267137681       0.405293806582671       0.249651946092983     
 -0.358852555178353      -0.216078193424458       0.379957458270092     
  5.161201461985720E-002 -0.847086355079534      -0.544314388745408     
  0.428424881691700      -0.137454566025151       0.208216367960589     
  7.069044445444957E-002  0.405971871165468      -8.059136899905016E-004
 -7.350295655161310E-002 -0.131708567035500      -0.513441852985200     
 -0.272594808648569       0.387431502716892       0.447271536376079     
 -2.185866824630189E-002  0.116470264979936       0.199364931359137     
 -0.243671770692847       0.102108681201831      -0.163334090904110     
 -0.255724416862588       0.630946583970332      -0.183318666919150     
  0.256142301503064       -1.39263390659446      -1.173886135609724E-002
 -0.304715025010343       8.505870276490253E-003 -0.240534440445893     
  0.149711805805528       0.153004112407845      -0.415044886814922     
  0.766050807026022      -0.288190039830161      -0.687639035071684     
  5.309832909539113E-002 -0.315116770004159       0.751920578659841     
  0.208859935913013       0.179405506435576      -0.729725630727059     
 -0.171361448364365      -0.347811334743865       0.982935890661294     
 -0.560899680844757       0.607009459440356       0.270094396632587     
 -0.976036396614429      -0.858794817012332      -0.256045626927836     
 -0.238895903850618      -0.597868199694892      -0.132672384043161     
  0.837775889908235       0.261633576839307       3.060522445614895E-002
  0.996416806288314      -9.616604360052709E-002 -1.423099765799091E-002
 -0.112668610902511       3.827905715301528E-002 -0.310052537733522     
  7.365623240567644E-002  1.359844380717767E-002  0.420821992181044     
 -0.224862797171319       0.597738958958610      -3.681390138109262E-002
 -0.476042513241356      -3.692181012611577E-004 -0.116619127776639     
  0.664455330975233      -0.225153928443466       0.253349966688631     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7636771924008       -7.97323225521001       -22.5551904336234     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.28321645808740        5.65943653981556        2.40885066799025     
**************************************************
     Configuration num.    233
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755513569316461E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14800176492684       0.193165003749382      -0.159711131173393     
  5.276816761264359E-002   8.04293012758111      -0.144330240831641     
 -3.694108103202579E-002 -4.223066862816735E-002   7.85915985604834     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69848802224822       0.726683458978035        3.82345746514530     
   3.52750898363005       0.572198063641366        3.94699973230701     
   7.65737264573693        4.62898291070685        3.80007232062291     
   7.33696340078530       0.368292628425357      -4.164876515455266E-002
   3.52435074829281        4.71211888622755        3.85657015507955     
   3.24180710151749       0.399972487429662       0.211625334605271     
   7.34034589485533        4.41164733439637      -0.111222526092762     
   3.35441092403593        4.26146723736273      -6.410740878366605E-002
   1.36222354170918        2.40111421783896        5.90006540086293     
   5.39982389140708        2.48758721858621        5.74053587993322     
   1.35677003877043        6.40794026288066        5.84571762579379     
   5.42892930169004        6.59935448094633        5.77578695250763     
   1.32287481438645        2.48984925128458        2.08005488617237     
   5.42912672226084        2.49343168989830        1.87443605619723     
   1.33141169109695        6.45592304012998        1.84033667980734     
   5.51610488776940        6.61441209068764        1.89240979071674     
   1.50497438012792        1.99365616530620        3.95819026658277     
  0.884910174576836       0.226250304245250        6.21673475387032     
   7.60580841038806        2.98854421108774        5.57311657859212     
   4.99884916911461        2.70396967194996        3.82238737711875     
   5.82120843939794       0.655641233513033        5.45286125388778     
   3.26336410436194        2.04723237915458        6.25414411796870     
  0.994131356903330        6.54920106759008        3.86073602236829     
   1.73184930412048        4.60291591535435        5.52302812057059     
   7.25564238914499        6.18699898420289        6.06826994278547     
   5.64311248308772        6.08174482943385        3.87933228277423     
   4.80613757226240        4.36422636155781        6.12321265164816     
   3.56546940484622        6.86909017505061        5.31886663542879     
   1.16394371773415        2.94594612392206       0.157160567039707     
   1.14326338721732       0.615072485921454        1.45444668832823     
   7.45203352941618        2.64325700608305        2.18329800923436     
   5.99134918182315        2.47105329717115      -0.107771280998014     
   5.61717014307403       0.476991437127434        2.27237839630316     
   3.40354461299949        2.28052147845740        1.61715648553348     
   1.58174795756040        6.17330412881219      -7.050057775477854E-002
   1.53685286434571        4.32019492243150        2.51590509506930     
   7.57061948300678        6.48242359807129        1.42091150834298     
   5.20502147493262        6.88804775628754      -9.476400639118331E-002
   5.30993019275275        4.61431709433619        1.63214270694134     
   3.25425938835306        6.80557127119588        2.10885050367287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.518736808284     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.907774428217924      -0.550661054816732       0.402640469881935     
  0.542796065518577       7.131980350649504E-002  0.100477810974699     
 -9.358890513917016E-002  0.742716207316955       0.213550146363960     
  0.192519752030016      -3.463144998497114E-002 -0.587119710505030     
  0.268841875282293       0.272903815604308       0.206947078158507     
 -0.542527873327609      -0.686681778720017      -0.882869059282942     
 -0.108614875307845       0.918542919266947      -0.134393199398213     
 -0.512205537373566       0.461322417600562       0.348216980889080     
 -7.635720763920757E-002  0.252324378000551        1.32708990488040     
 -5.724590696581516E-004  0.740129404975043       0.770242976833392     
 -0.198435764941355       0.427624576085810      -0.102026436893385     
 -0.135602358328814      -0.636913576421243      -0.180313322774523     
  0.383112194682163      -0.519876311681142       -1.53967357532444     
  0.406363127122541       0.541031656992556       0.333747277805331     
  0.255768086089618      -9.359400204918791E-002  0.533131490869562     
 -0.405356943203739       -1.33401369226518      -0.280602400631996     
  0.378316240444037      -0.389871605803854       0.115679910755442     
 -1.846989094840985E-002  0.626211164182812       4.160283362679010E-002
  4.255136234712131E-002 -0.117450888574024      -0.615153851307105     
 -0.161180269586538       0.237128057196463       0.653534223310065     
  5.265294034081960E-002 -0.229214726794312       0.172275362297473     
 -0.330164165764114      -9.067084957164119E-002 -0.167414580711730     
 -0.380204261348581       0.856339230404076      -0.102797673189699     
  0.122115499698006       -1.27374667571462       0.187126740402241     
  0.474802017410979      -0.125060644358013       6.910009590613961E-002
  0.380004376554054       0.241725115675018      -0.587191032669395     
  0.864952092298759      -0.296446937101606      -0.666878499906079     
 -0.490218801199977       0.126898313307515       0.604837145338381     
  0.255479218899223       0.184527218005183      -0.898044477767328     
 -4.131277091602390E-003 -0.404903877949577        1.05555276785895     
 -0.736588748476812       0.490111613903830       0.380437995130330     
 -0.868566466881983       -1.02710209409483      -0.200473823594240     
 -3.991644999744119E-002 -0.276588275786917      -1.198136963687127E-002
  0.861593500139390       0.165814955940029       1.643549537343182E-002
  0.854435408228798      -0.104030625308107      -8.745508110052327E-002
 -0.202466429302492       0.101082230910309      -0.487274612133430     
  0.109738415952091      -0.102656086103898       0.342261221218671     
 -0.198732279738857       0.642528402177045      -0.385041524990547     
 -0.176862345366781       0.292773291579487      -0.206395973040594     
  0.146220855687802      -9.359560670981243E-002  0.248634292875191     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.8312251756309       -7.80948640240640       -22.9587954464247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.13899001110233        5.55092766042785        5.13706287125002     
**************************************************
     Configuration num.    234
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755513569316461E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14660562209979       0.196181798661242      -0.174199613238892     
  5.275774539406123E-002   8.04933303727280      -0.133207416395243     
 -3.692056755267738E-002 -4.220721782692666E-002   7.85479564393185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70205274447197       0.729649391556922        3.81212385390486     
   3.53233164087352       0.577699891842365        3.93909083631432     
   7.65231655037720        4.63816132658667        3.79444140638466     
   7.32429441789364       0.371850235032662      -5.521405630977712E-002
   3.51885661936792        4.71960563431156        3.85293785415980     
   3.24276198673029       0.407605182038110       0.204025190307902     
   7.33725567137614        4.41591317679583      -0.112237011017041     
   3.35943731924115        4.26584688195482      -7.307301865774297E-002
   1.36063886166784        2.39745033076836        5.89990784348237     
   5.39276117374695        2.50144262490900        5.71934739767135     
   1.34554217436068        6.42959377903798        5.85508698027820     
   5.44064147528465        6.60460936291219        5.77177488426242     
   1.34014833685652        2.49176265777877        2.08522411721094     
   5.43264424365130        2.49347778502997        1.85617696668750     
   1.31496181788923        6.45380714615322        1.84033427138162     
   5.53084628339021        6.62734690998391        1.87739637068034     
   1.51480511400231        2.01333232859012        3.97566877659189     
  0.893502929847923       0.226513763998282        6.20434948222850     
   7.58641912828508        2.98357947417726        5.57220771620375     
   4.97574637789985        2.71368970346613        3.78094719112687     
   5.81134141382529       0.686985827218519        5.43149832865202     
   3.26627258364369        2.07643470061303        6.24549964361475     
   1.01519903511370        6.55849570253297        3.85559780840460     
   1.71880551268746        4.59737641352613        5.51159003561913     
   7.21437744304956        6.20892524034403        6.03209493947645     
   5.63298011347618        6.08239826105685        3.86530720743944     
   4.81446766913802        4.36013030100787        6.08915610960367     
   3.60879106668350        6.84826650016536        5.34765008990407     
   1.16432861373079        2.96122146475498       0.162884682750529     
   1.11597066801651       0.618960600792484        1.46159553560122     
   7.43415537030481        2.67692207727124        2.17156666782271     
   5.95306304911373        2.48287606472609      -0.112975022706001     
   5.60174661861334       0.463458143524861        2.24478646616812     
   3.42690400648083        2.28313033328679        1.60546553834923     
   1.58205533204010        6.17991403438871      -6.633414368541118E-002
   1.53788926367461        4.31900255187379        2.53539385986473     
   7.55862273007058        6.49930800076626        1.43268772372120     
   5.21478963327354        6.90639112637118      -7.409281842332081E-002
   5.24536412437509        4.60747443522171        1.62544937506629     
   3.28399279909808        6.80845401346596        2.10381189206283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.417904206952     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.889684782805164      -0.449008772657260       0.272189695281204     
  0.577663600308539      -0.173984476988321       0.114899550269410     
 -4.891545582880865E-002  0.667772496065912       0.246966830341732     
  0.149455183180251       9.739000547733076E-002 -0.561537689874664     
  0.335704915283002       0.367371186299847       0.128210069225817     
 -0.485507225529803      -0.792194520468024      -0.755798780714181     
 -0.180453261353622       0.750586737973243      -0.190651410362523     
 -0.431535163372043       0.496081830733282       0.333945962092831     
 -0.123206918226203       0.494513041249574        1.39717955379981     
 -3.278324154692379E-002  0.852955734609134       0.683334527742491     
  6.593871842688033E-002 -0.273095733865816      -0.332307781648619     
 -0.698607858300634      -0.553493184445537      -0.313988448271347     
  0.151008137009016      -0.402441420081090       -1.46406669255544     
  0.253635273562936       0.661807018541042       0.424482217708866     
  0.826722706258306       1.897555258156551E-002  0.651623747845325     
 -0.893121032820011       -1.67114324322058      -1.848951405910021E-002
  0.291092140026310      -0.571899671082648      -6.361400176244884E-002
 -9.256386448074422E-002  0.750476187195393       0.116878856267568     
  0.144746829450580      -9.390955317785507E-002 -0.620592037606303     
 -5.188945277615138E-002  8.749765221819676E-002  0.842031513893939     
  0.116471490394241      -0.538467372916826       0.130817105213046     
 -0.359062200926350      -0.257919904698083      -0.138161293287143     
 -0.441988416629946       0.948914691169728       8.156766416433020E-002
 -4.379399917805084E-002 -0.849504676759019       0.357021397905990     
   1.45962508903060      -0.290991813656732       0.379691934352312     
  0.533692554777765       0.313460328153803      -0.639943991416207     
  0.846443248586052      -0.191721101140583      -0.505968177380194     
  -1.07187255266279       0.484085925233635       0.408836251902900     
  0.253699104537385       0.125456952252286      -0.932042205659732     
  0.143326540423792      -0.390367946382350        1.00945976952522     
 -0.745655345789250       0.373321999179853       0.402976594281329     
 -0.647673034413365       -1.03972878810685      -0.138326640401088     
  0.151952542194300       5.991383293844339E-002  0.101196427925931     
  0.703540515998687       3.919622633870730E-002 -5.036218399723193E-002
  0.684462049258194      -7.565190302573135E-002 -0.143325895451014     
 -0.274286905692382       0.132220219531412      -0.649794977766759     
  0.124273803354182      -0.234761564313830       0.198461504285041     
 -0.140341107192783       0.622875025395807      -0.681803931901479     
  0.115632527955939       0.493663168027344      -0.313435751784004     
 -0.281909713407039       2.545556142477421E-002  0.234261110257274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1126700843797       -8.31027912737271       -23.3752544246345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.12558019865473        5.78114787269806        8.26486794747460     
**************************************************
     Configuration num.    235
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.755513569316461E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14393517821437       0.199380326788523      -0.187346283764375     
  5.274886893616191E-002   8.05590010251917      -0.122188011093297     
 -3.689508404896868E-002 -4.217808534432804E-002   7.84937406655232     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70323959207948       0.731828034247643        3.80206879923173     
   3.53727635286866       0.584364880408925        3.93158985788529     
   7.64581843981955        4.64926192411441        3.78950205192964     
   7.31037306984370       0.375577016077136      -6.811818236427858E-002
   3.51299752006147        4.72805683653166        3.84967228233410     
   3.24177158543089       0.414460814941898       0.195388637482942     
   7.33309150701753        4.42058114520926      -0.112199995271116     
   3.36293998949321        4.27084134187532      -7.944745020472971E-002
   1.35936981818911        2.39692424945760        5.90639852114136     
   5.38435173408811        2.51799339241159        5.70134982491124     
   1.33436544179617        6.45004056134467        5.86225844381406     
   5.44897445787834        6.60845110510085        5.76490782992282     
   1.35945103196069        2.49119131423207        2.08279897999369     
   5.43502773788163        2.49665174805161        1.83973302617251     
   1.30187451240752        6.45282474247269        1.84342690392855     
   5.54084926281363        6.63306968251728        1.86352900625147     
   1.53078381223816        2.02550215378915        3.98687935703569     
  0.896718138073426       0.239093078985627        6.19618128301699     
   7.56672524781353        2.98058581515586        5.56227179519284     
   4.95346885311125        2.72497639647661        3.74870403539434     
   5.80205058827579       0.710552474186648        5.41226038755316     
   3.26531631179267        2.09806849230853        6.23636823249664     
   1.02931895001033        6.58195477721289        3.84954810744525     
   1.70744208125147        4.58222792070519        5.50354399696766     
   7.19860202998340        6.22560859707911        6.00144321409976     
   5.63085129210272        6.08797465934302        3.84217904798754     
   4.83496163445798        4.35432219952650        6.04543964651021     
   3.63005098446024        6.83762881972692        5.38281754596463     
   1.16812331649670        2.97696214152621       0.157131613627549     
   1.09150856467880       0.616471854281437        1.48552463406540     
   7.40944688047204        2.71925221667051        2.16767450164265     
   5.90355225494713        2.47851288093914      -0.118850105476098     
   5.58723663724521       0.449972969628767        2.21979281101949     
   3.45908268287296        2.28725999753400        1.59123874090041     
   1.59226084291580        6.18383923603580      -6.307414755984421E-002
   1.53315958240802        4.31737665848052        2.54356084468784     
   7.54647135269096        6.51235229131268        1.44557232150182     
   5.22445869005208        6.93489004856466      -6.625767340945056E-002
   5.18027416908877        4.60752995735600        1.61729041261767     
   3.30770316906536        6.81179646185305        2.10507798948736     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.421127825808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.866518429122298      -0.302223894159632       0.160760856396795     
  0.598628591793796      -0.337622784010838       0.110798341594415     
  1.467663118712276E-002  0.570202936327214       0.279949541825997     
  9.282550062024773E-002  0.195984094866965      -0.532151876382375     
  0.356943866613294       0.418395282519952       4.988240354127600E-002
 -0.397122787079391      -0.872686098978569      -0.661849062329250     
 -0.232953672673475       0.552647209458690      -0.266180912030682     
 -0.344638814307573       0.513194594648809       0.230493338754908     
 -0.193823669515595       0.649770461875574        1.27204232136681     
  6.207589615651071E-003  0.731707999603806       0.552753074234236     
  0.260873053608778      -0.795559201123590      -0.492918267173859     
  -1.08653203074724      -0.448649568747904      -0.422545341351091     
 -0.103785972052106      -0.302386007427615       -1.23419386000005     
  0.113810635790738       0.711839049674594       0.559464296383023     
   1.23203517302914       0.106210846217307       0.694270578517067     
  -1.30524061725340       -1.77534003547372       0.177835063395195     
  0.182849967277046      -0.670923368912791      -0.210189680552430     
 -0.118689613381573       0.684933736555438       0.192975087035576     
  0.239487510540251      -6.830287594779708E-002 -0.541803581139709     
  3.977337025958841E-002 -3.967695260179223E-002  0.942189822921700     
  0.151462380251033      -0.751140864591569       9.095290276259285E-002
 -0.348924229214404      -0.362337387623671      -8.691193832439487E-002
 -0.450180114486078       0.905137008699492       0.295350136561014     
 -0.164399682682065      -0.356417581033403       0.454134042870896     
   2.08930316614048      -0.386836162725162       0.595217267235451     
  0.568788056737317       0.377444168948112      -0.535372551690816     
  0.724546834561555       2.951572107050263E-002 -0.228382805162874     
  -1.41010126295111       0.671272567171124       0.224627314868140     
  0.221112820696938       1.738364543019233E-002 -0.854226577539560     
  0.242648815234945      -0.314094599926281       0.865581530193819     
 -0.650169893017506       0.243458471035829       0.316017747067611     
 -0.333212245791488      -0.904027078300497      -8.223139589281789E-002
  0.318833418033613       0.341446002885962       0.194756291615448     
  0.385233457526468      -7.948325975938192E-002 -0.127029168548974     
  0.517842040701517      -2.524566445534214E-002 -0.153281039120666     
 -0.273859682040889       0.193454203398687      -0.757575365683954     
  0.139929648833848      -0.362762959810555       2.405420150873204E-002
 -6.076564649995675E-002  0.520170310323714      -0.863012493216061     
  0.384899346319965       0.611840779488927      -0.426929176489918     
 -0.556899924203227       0.118668805550674       0.208830968363742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9654125593794       -10.1218045777740       -24.2384051678612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6077586401947        6.16513127486210        11.2998030217784     
**************************************************
     Configuration num.    236
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.785367971642506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14062163379954       0.201600512036478      -0.198365731054450     
  5.273925480325078E-002   8.06268367788776      -0.110709921127193     
 -3.686967323240631E-002 -4.214903595693358E-002   7.84396795325411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70269506357481       0.732804712189761        3.79409008393409     
   3.54387843555208       0.590728195250980        3.92579043061447     
   7.63888668771264        4.66090334399923        3.78803417860267     
   7.29584393918736       0.378363995792950      -7.918892449590648E-002
   3.50778086417711        4.73670615716150        3.84778967552719     
   3.23882479275866       0.420098038755685       0.186833896427205     
   7.32797813055191        4.42507426205155      -0.109953121696668     
   3.36534720614785        4.27644666170856      -8.379638757310510E-002
   1.35668538452452        2.39880253940273        5.91798542048373     
   5.37562080032476        2.53697451311765        5.68709053554850     
   1.32410160330853        6.46692983173138        5.86712650835259     
   5.45337526988453        6.60973003153335        5.75763319211913     
   1.37906825201837        2.48936565908196        2.07591080484870     
   5.43697679778414        2.50257203312109        1.82878096877392     
   1.29500943385446        6.45283432028491        1.85061868608496     
   5.54432116301795        6.62832044360204        1.85354450870714     
   1.54884675666810        2.02934166788114        3.99115885059137     
  0.895988790340909       0.262403210723905        6.19378293048621     
   7.55130190221924        2.98022755655435        5.54619001894283     
   4.93158770239477        2.73340667956041        3.72965095347474     
   5.79500863849319       0.718551837298984        5.39330768391702     
   3.25900386322333        2.10941735017247        6.22666480249936     
   1.03802175027782        6.61860285175950        3.84777610449317     
   1.69405592084512        4.56290299039000        5.50259386246410     
   7.21925266523480        6.23618456162222        5.98182700957833     
   5.63632579793860        6.09982992106691        3.81188848274032     
   4.86564226680393        4.35336987862662        5.99932834858778     
   3.62596524703217        6.84001552391700        5.42429946638920     
   1.17592945398947        2.99372453262694       0.142361455437703     
   1.07150618671936       0.608350226991976        1.52463370100049     
   7.37455846081318        2.76578220420915        2.17013309786127     
   5.84715568223107        2.46079835354578      -0.123144967314731     
   5.57730540141940       0.440977495417459        2.19963811207770     
   3.49574070814663        2.29057652164029        1.57430218639769     
   1.61023647916749        6.18828348718627      -5.973980289453642E-002
   1.52376207716718        4.31822020453535        2.53950642841791     
   7.53183051082407        6.51772723376713        1.45895591427250     
   5.23415978970928        6.96730041006912      -7.196061179828858E-002
   5.12100749014201        4.61459677184326        1.60629715143502     
   3.32121375339909        6.81437182266420        2.11162905382538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.624272078574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.839970979486106      -0.153746568118605       7.111461334063962E-002
  0.578569989556203      -0.424148194751896       9.768237782792336E-002
  0.111459326542091       0.483329045595148       0.301964060541715     
  4.936826513475651E-002  0.243070282924909      -0.495148667969568     
  0.298374106620554       0.429358336762121      -2.232205886056622E-002
 -0.292534235577315      -0.939688195228602      -0.624799607577915     
 -0.226872357257897       0.385702025701504      -0.345025425075158     
 -0.306890752157830       0.509399977975015       9.418406692796094E-002
 -0.244798959388581       0.709735450273417       0.987152424075826     
  0.129010735825980       0.278175513969009       0.398466922162575     
  0.362455655488404       -1.00514829607148      -0.525454233301734     
  -1.00534348953695      -0.383311831984902      -0.457088256417001     
 -0.344569812951810      -0.230687209989015      -0.953629244612059     
 -3.417681943754362E-002  0.680209069403386       0.670735772609665     
   1.40955652907772       0.170261228702129       0.661718674301288     
  -1.59357307454773       -1.54057478591151       0.222892118409754     
  7.795941456095105E-002 -0.654065084338921      -0.299427634238966     
 -0.106316445790961       0.452671861538320       0.262192932855885     
  0.278002272195428      -5.365458088095247E-002 -0.401750670744876     
  9.373066256201781E-002 -8.743952084295724E-002  0.971774914795493     
  0.123605476280289      -0.724452380037005       9.883663146753897E-002
 -0.286864625535596      -0.369656191148349      -2.393108722585014E-002
 -0.406064425834529       0.725419995203947       0.452132338859956     
 -0.174493037817013       6.539765131625015E-002  0.427403466730745     
   1.82091485527154      -0.335945536847504       0.634622848810203     
  0.479052677397154       0.390005866573272      -0.252841570569646     
  0.543304448729662       0.326646432942041       7.171833967158878E-002
  -1.30203584394079       0.646660115253588       6.646172090264182E-002
  0.152206565063150      -0.127924424574860      -0.646503348822868     
  0.276765857312678      -0.177418388499194       0.642144208906966     
 -0.413556950580533       0.130868986943080       0.156837093527804     
  1.645870841401861E-002 -0.671762687276626      -9.537013851428533E-002
  0.425847751171053       0.420738298969641       0.238042877112292     
 -4.825073163371785E-002 -0.151530657320416      -0.164117248642360     
  0.386435711186178       2.918480294665390E-002 -0.100644015168081     
 -0.195134633658073       0.259282471086221      -0.767638246089972     
  0.237987877985617      -0.466525755165436      -0.147607207286480     
  2.461300180016087E-002  0.358742487546130      -0.873678312034930     
  0.592685020431095       0.639284769881740      -0.490882052099334     
 -0.670389619151066       0.165798566767512       0.185114603003745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5224854419233       -13.8407926868759       -25.8766360146950     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7908360568759        6.56541433928460        13.3878652362496     
**************************************************
     Configuration num.    237
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.785367971642506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10976940115892       0.206773060171813      -0.238739398947917     
  5.265605527236658E-002   8.09089769946835      -5.370860139234424E-002
 -3.671105783595513E-002 -4.196770844731847E-002   7.81022276443178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66851369660753       0.734705946535797        3.76462621712958     
   3.57626135946371       0.613440644044904        3.90382890868808     
   7.59540550129275        4.71950086319775        3.79578914738333     
   7.21947232467004       0.394092007533970      -0.129276360170904     
   3.48074760749203        4.77675923378364        3.83835202990980     
   3.22004346537958       0.416997711842996       0.141101750806329     
   7.28842434497520        4.44921128529397      -9.271721659658366E-002
   3.35976995360560        4.30305409645937      -0.105128874833972     
   1.32429274550553        2.43427520520166        5.98514749983924     
   5.34364346627228        2.59927502094912        5.64631911304357     
   1.29398399188003        6.48999361757002        5.87014520881837     
   5.43590131316658        6.59326021446686        5.70618437455194     
   1.43514346793711        2.46683727228163        2.00821108667889     
   5.41412950701193        2.56165341784270        1.81784249952709     
   1.34377687298099        6.45418618153251        1.91495414972018     
   5.45935374863643        6.55207770142771        1.82572483751047     
   1.61306876864947        1.96349751176297        3.95308041975974     
  0.880404740186620       0.372852846404457        6.25334991696233     
   7.51411883205538        2.99677809797018        5.42483148173748     
   4.85954595703867        2.74704807762077        3.78745802905212     
   5.76994911283323       0.658189145453044        5.33283953630984     
   3.18864011355893        2.08588795902806        6.19195570278500     
   1.00211627948758        6.82723738705696        3.92578480187350     
   1.64937494986974        4.55220758163697        5.52027603249830     
   7.44156534473435        6.22652268143281        5.99636131881258     
   5.68306607743049        6.19858177431821        3.71732242233081     
   5.03321549893965        4.47940098091142        5.84630784189587     
   3.44988267678207        6.95424183546259        5.57933968870171     
   1.21700201880429        3.01967672056163       4.282316985636338E-002
   1.03651868542457       0.575942588908547        1.77718990215269     
   7.20204985281245        2.97163015939549        2.16587917412797     
   5.64252619315768        2.33687498049383      -0.160869902701879     
   5.60222969387857       0.437259178882889        2.15285327752431     
   3.55551237395097        2.28839565938085        1.47958089306629     
   1.73388252818705        6.23325160656462      -2.540125066495945E-002
   1.46884126786818        4.37355982155533        2.39570937774845     
   7.50621126363915        6.43228036292637        1.48737950210630     
   5.30775174483955        7.11661054763426      -0.194351397526410     
   4.99405783866651        4.72051063802531        1.49460693171401     
   3.25069248385731        6.82274565734617        2.18592741782193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.829510336720     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.782691349831952       0.572600629829475      -0.145194706557081     
  5.911675437918872E-002 -0.475434390884649       0.262133293010228     
  0.568516657903288       0.375400451975595       6.601686883180444E-002
  0.245903314576378       2.759336946798452E-002 -0.152372551776612     
 -0.249213196944605       0.145859480636731       4.305724483679017E-002
 -8.518310069904154E-002  -1.02798292435796       -1.10413059960018     
  0.202995459787402       0.456417082881972      -0.401424082962751     
 -0.755371884846901       0.317118697133345      -0.559990797219940     
 -0.164599773877815      -0.119628646903535       -1.22927857385131     
  0.620808575369138       -1.18131717568353       0.448332236858138     
  0.826590744890305       0.141611757792750       0.300031869762820     
 -6.204304160575103E-002  0.313967203739704      -1.797796077494899E-002
 -0.725413502208447       0.128001259493731       0.437305020333333     
 -0.738128773485885      -0.195357870307481       0.517881247685155     
 -5.141434919492091E-002  0.404653565689000       0.281807000939371     
 -0.426942996889017        1.44500973058945      -0.297639282590746     
 -0.242994878345503       0.513212518716515      -8.080985148683441E-002
 -9.179979386912084E-002 -0.641799358333250       0.270046727062246     
  0.151930314618684      -0.114061424118942       0.286463243914257     
 -5.780370684390960E-002  0.319311689738671      -0.359079269294320     
 -0.158956783193993       0.253466691871670       0.258020480156876     
  0.314370884429143       0.221398857007094       0.140327041827754     
  0.236008048423862      -0.901039067591834       4.726826063398135E-002
  0.440194815443029       0.422972138856769      -0.274508772073295     
  -1.37109069927411       6.038326793549254E-002  0.134919243701687     
 -0.381690544681571      -0.101970549495852       0.532126120598820     
 -0.222297996464251       4.985316064918538E-002  0.850949981681643     
  0.538967398337950      -0.277686950895955      -0.565933576311852     
 -0.370478156562031      -0.340867560382758       0.816645501242495     
  4.545100057303931E-002  5.056749585076592E-002 -0.909391618783720     
  0.781629257418911      -0.156965038679956      -0.367523821691695     
  0.902945874040590       0.441388225033964      -9.782517524919711E-002
  0.122941331549276      -0.229437034849103      -9.107670335523394E-003
 -0.951746322418128       0.180016876505401       0.442139493559574     
  0.228085321116517       9.552299869893104E-002  0.237365268936661     
  0.530989220104581      -5.114832845833232E-002  1.321773898890504E-002
  0.431341851807761      -0.354035232175876      -0.522840012842833     
 -0.239888787435088      -0.468413550028289       0.586012534180971     
  0.680805319035535      -0.305885831019953      -4.587589005090618E-002
  0.195948543912970      -7.109227846213651E-003  0.180377896689206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1584814769311       -20.8008780216455       -16.9052117634995     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.04127763829950        7.11264456154101        18.5032520005973     
**************************************************
     Configuration num.    238
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.785367971642506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10203372216808       0.207982967574275      -0.244249731216319     
  5.262964488616541E-002   8.09726566187691      -3.920746031591050E-002
 -3.667111587661561E-002 -4.192204720508905E-002   7.80172517219608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65533706293277       0.737093391181397        3.76122315065451     
   3.58227745491303       0.616236732462031        3.90139322572498     
   7.58802094840128        4.73454155444930        3.80198455809703     
   7.20293609488370       0.399545731332010      -0.138801523204900     
   3.47409284068886        4.78610299779237        3.83785798920502     
   3.21595238175649       0.409515384409098       0.129973871778849     
   7.27879655557297        4.45668796130979      -8.618706536664106E-002
   3.35462729746508        4.31109619227195      -0.110432673878144     
   1.31460427901314        2.44359567978528        5.98788395816009     
   5.34343888088503        2.59977005482889        5.64365028621463     
   1.29659447006945        6.49327589313741        5.87458705795327     
   5.42950386237143        6.59034920134030        5.69734488561858     
   1.43805971113257        2.46059611841865        1.99401531831329     
   5.39790370853102        2.57614135140878        1.82475251338329     
   1.36207403600184        6.45807520270307        1.93750364804976     
   5.42834637774508        6.54448711535657        1.82054174647663     
   1.61178557708002        1.95758765194130        3.94521967099283     
  0.876542498443999       0.376156690733317        6.28111780284013     
   7.51746272777159        3.00048754228826        5.39868716295838     
   4.84507413851942        2.75807746157027        3.81096007913540     
   5.76124764364775       0.650341475802316        5.32954532240396     
   3.17406212552780        2.07762924560623        6.18864969354958     
   1.00210736249803        6.85247755183706        3.95007876422762     
   1.65787388503701        4.56202841321635        5.51400357046505     
   7.45120295482662        6.21842479460977        6.01072271331586     
   5.68302261646158        6.22416844488149        3.72978197479088     
   5.05992001503252        4.52418611700989        5.84752460031165     
   3.41945512815523        6.98079477955546        5.59984163899213     
   1.21500049830981        3.00913361654215       4.071963203257656E-002
   1.02984774791424       0.576382403341841        1.81358101452195     
   7.19776045806880        3.01196722690816        2.15304390956743     
   5.59641707048820        2.27725752121307        7.62132038665658     
   5.62081482083788       0.428451509127918        2.14936474361468     
   3.52954156824144        2.28959352760727        1.46953831919972     
   1.76632106520062        6.25000056794098      -8.819521765854425E-003
   1.46793430307936        4.39249516353207        2.35461123107159     
   7.51120822137697        6.39775947094724        1.48158728712259     
   5.29049578784458        7.09724546586739        7.59125540582360     
   5.00400722449221        4.74237393941956        1.47072420547175     
   3.23136658050503        6.82266858181551        2.21524025704493     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.674087916239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.708111995522763       0.665029762243934      -0.178681261883088     
 -8.637573060779064E-002 -0.452761360795600       0.332572433853341     
  0.592901368207329       0.406127653701624      -8.252961316469094E-002
  0.398371656513144      -1.729123593007963E-002 -2.696313006920276E-002
 -0.314319245221849       8.851305312202344E-002  0.136468809212083     
 -0.141616364307621      -0.963927697638287       -1.21811241226297     
  0.242250000532614       0.500849862485030      -0.322821582302981     
 -0.854240038452700       0.230688984104917      -0.612576424504668     
 -1.830237508600939E-002 -0.351963242786304       -1.44511135815877     
  0.591666633231750      -0.923875543892730       0.644963795539840     
  0.829696143173692       0.347372308138755       0.522176839355049     
 -8.046915343270979E-003  0.502289018569638       0.145608133170205     
 -0.795959178063431       0.297932854019990       0.653541082721385     
 -0.535704391104057      -0.302278478779949       0.313884495063656     
 -0.630854990679335       0.368152200395928       9.077187599136133E-002
  0.153942042871099        1.92097406654673      -0.176800985393163     
 -0.201896078763047       0.646969415889304       7.650974346211731E-003
 -7.217912508665862E-002 -0.673217064291911       0.112415398679902     
  1.670248480527366E-002 -0.148264842543851       0.338333075359704     
 -5.798362112358325E-002  0.345602388472948      -0.780995956398070     
 -0.163068754119814       0.323246500642123       0.191420578735449     
  0.397671732857844       0.316668059599789       0.132175337914551     
  0.248126251296232       -1.05872406022049      -5.663207456189712E-002
  0.486307412654830       0.371202786908602      -0.276125574149109     
  -1.32284953258528       0.124538172641529      -6.283217149141799E-004
 -0.489127759274859      -0.203670941992268       0.250171719888372     
 -0.350959649609982      -0.484002401288605       0.826896555182699     
  0.681150356410099      -0.361002621552125      -0.645242979882189     
 -0.402365963041474      -0.266022443948280       0.835609101216821     
  2.621062520360051E-002 -7.640174503330342E-002  -1.11074529874431     
  0.476025445800936      -0.327339155451777      -0.357014532951081     
  0.808067245761353       0.586264049328743       0.196612408129461     
 -6.397307749730873E-002 -0.150862638741433      -5.665246442019814E-002
 -0.553842601700772       0.253767757184440       0.582745489239828     
  0.227020913676444       6.599374323845654E-002  0.179560114842610     
  0.686064398255852      -0.226665638788122       0.233236614642501     
  0.363905229119408      -0.171568923956392      -0.409929988904678     
 -0.495847247663489      -0.576803648208433       0.823980820148298     
  0.473031395013453      -0.647726750462048       2.573832045677138E-002
  0.580027536280958       1.013105760676462E-002  0.176512971692324     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7004653150456       -18.4589160949717       -12.6043156796166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.14325931344119        6.06437532529925        18.4427873435311     
**************************************************
     Configuration num.    239
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.785367971642506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04725567268825       0.193932250142089      -0.240595557304830     
  5.235275255182134E-002   8.11866499436436       4.984848215566362E-002
 -3.640779696544194E-002 -4.162102370034362E-002   7.74570446684317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55965406442189       0.760460929706462        3.75792675589793     
   3.59221099611772       0.613509089712635        3.90449729862081     
   7.55266603832150        4.81638690851584        3.84999401711865     
   7.11998079260267       0.408910079268805      -0.159368848667991     
   3.42580507552979        4.82853087030339        3.84983457604003     
   3.17701015627521       0.318622181132406       1.784110548277696E-002
   7.21019033245505        4.48139495587110      -2.589407074993143E-002
   3.25187440337655        4.31502204677532        7.60147223334892     
   1.28443408730284        2.44992055657602        5.88710974900477     
   5.37093455914371        2.55195257710174        5.71111666947948     
   1.39455638181564        6.54206490576774        5.99588548748238     
   5.37040589648882        6.59488315748049        5.72343090821173     
   1.35260615216222        2.46451237808946        1.98758682632619     
   5.28586064850326        2.61716307121471        1.90005625806517     
   1.37540500187769        6.50028086733438        2.06746383303874     
   5.28484332184690        6.64654970396137        1.82601322245130     
   1.52154969493945        2.06560725060735        4.00052173923540     
  0.867493715014998       0.235401605820557        6.36653781850265     
   7.45845054611553        2.93885492046334        5.30887614710941     
   4.81492497773579        2.86234016831642        3.80947402102640     
   5.69582647038448       0.636404610512107        5.35331107999695     
   3.17047220670641        2.08652098167217        6.18355855923171     
   1.00092113277881        6.68849362441609        4.07131525043324     
   1.82655197043739        4.62334371057843        5.48464013132438     
   7.32845758439440        6.23564847799019        6.04485202629380     
   5.54906827979105        6.23032695463716        3.83835265116547     
   5.07267968383500        4.47489232973801        6.07703891965076     
   3.41496688269470        7.00422536634769        5.54546082159165     
   1.08492156802911        2.87173070710126       6.454870226141519E-002
  0.969226210654486       0.498979005199248        1.71997412070217     
   7.23112779864058        3.00337053491157        2.07302708047298     
   5.79120349958389        2.39099768122817      -0.155679227411824     
   5.65430861783218       0.398788456379620        2.13490059534361     
   3.41417847796191        2.29428865405169        1.57468401688005     
   2.01156695987495        6.33982976031211       0.115888343292253     
   1.71486551277741        4.37882990628067        2.26106007055188     
   7.59618156424306        6.25272680431377        1.47883549376248     
   5.19038019416054        7.04968816679666      -7.633922552839731E-002
   5.12610555200817        4.69461991528685        1.41007644981274     
   3.35490133057147        6.84510252088999        2.45546160222417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.045715069093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.227230467629447E-002  0.147571313023840      -0.451670518581585     
 -0.339796769050482       0.585286158935541      -0.226150516951442     
  0.107320509524965      -7.232380206321772E-003 -0.601819995244558     
  0.561238461598026      -3.091748033477612E-002  0.676982895697510     
  0.480413376960422      -0.392466166262002      -6.664805357328772E-002
 -0.508938927086496       0.888886888191133       5.694777094776422E-002
 -0.354017159254034      -0.129550281964789      -0.225521633066577     
 -0.124502929928697      -0.800288015795644       0.790669851315742     
  0.493687190345647      -0.179034023104375       0.267697393229626     
 -0.353799539319384       0.614055788004535      -0.224359481791805     
 -0.345004298466829      -0.767501781492876      -0.451647618985160     
  0.226347722766135      -0.109456344791031       0.684137507011655     
 -0.189082218582495       4.350086539344856E-002  0.176371761508325     
  0.758206186675516       0.102101845440064      -0.622111910480526     
  0.398106456950944       5.844556262042928E-002 -0.271045905459002     
   1.26618935300094      -0.867588140742565       0.679140220399112     
  0.104424316155805      -0.480540432724864      -0.649132899811300     
  0.356043519491270       0.273203156123319      -0.773291668654335     
  2.215234523343475E-002 -5.562073900896878E-002  1.943171990426727E-002
  0.469812604204526      -0.478082547778379       0.342205832099895     
  2.857670560152926E-002  0.177484722390959      -1.088984454211462E-002
  0.202061776944756      -5.914821382564604E-002 -0.133387615086260     
 -0.499315235481628       0.466818757041643      -0.525443323358177     
 -0.785159062095703       0.124406070622148        1.07338420877181     
 -0.421622405498792       0.227208696507081      -0.266055191676732     
  0.495711752015627      -0.170636932124836      -0.519058115722881     
 -0.154214324078303      -0.214105313347031      -0.351971548059593     
  0.780274646229941      -0.169951501027476       8.398605221092897E-002
  0.115968950949343       2.457683006491966E-002 -0.276208247383845     
  0.202092249635187       0.276710602169637       0.156347453311420     
 -8.900436557071255E-002 -0.376683288039331       0.791905454792268     
 -0.226348084384636      -0.408022568461505       0.550527112072562     
 -0.150268435445165       0.357280744996658       9.987786729554461E-002
  0.255542781173439      -0.602134295369470      -0.110254814448336     
 -0.489820715442316      -7.761261099287663E-002 -3.641510878316616E-002
 -0.373173132931082       7.628068952624087E-002  0.169370497595395     
 -0.250640042660105       0.775541956411560       0.432745700919311     
 -5.291470078715010E-002  0.104396005472370      -0.119460395460071     
 -0.341646564079879       0.681779615757411       0.517854534594400     
  -1.26637079103296       0.366269492854339      -0.635719380678039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.37310329034447       -7.06593150588380        16.4824234017769     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.37346424240317       -12.5131824170555        13.4977135996939     
**************************************************
     Configuration num.    240
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.785367971642506E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03951114149799       0.189930295782999      -0.235005890048913     
  5.231766214317592E-002   8.12202599408658       6.203558235787918E-002
 -3.637396009225802E-002 -4.158234173059246E-002   7.73850572257383     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54614365449196       0.763569388753969        3.75902784207417     
   3.59079736103788       0.614621248782261        3.90818898678627     
   7.54851805964206        4.82658758731025        3.85736452415069     
   7.11420873870862       0.406426160585595      -0.153904412133278     
   3.42081036495141        4.83271613193402        3.85373557584075     
   3.16800697594158       0.305671672976943      -2.539556895276524E-003
   7.19931212545691        4.48339052323598      -1.402490027674504E-002
   3.23934205726326        4.31750605348720        7.59467837144811     
   1.28745672822116        2.44247459056227        5.86973804045427     
   5.37117216467122        2.55181129918320        5.72533989962576     
   1.41111826769755        6.54878450115966        6.02104846070483     
   5.36372138670974        6.59871447866629        5.74613394624898     
   1.32763708634813        2.46741251977614        1.99744666202378     
   5.28324981007332        2.61843622324720        1.90640938983742     
   1.37278041541447        6.51005584782925        2.08207233473746     
   5.28391165446886        6.66363523344575        1.83895169117037     
   1.50254995326658        2.07519704716823        4.00394978037136     
  0.879288827552627       0.206450681203705        6.34204098995539     
   7.43301476149063        2.92501153565068        5.30351965718212     
   4.84244914288662        2.86158053283469        3.82080189281945     
   5.68757460662487       0.640678217702415        5.35785477821735     
   3.18389711888435        2.09704885482824        6.18330518282586     
  0.980034218836278        6.65490541756648        4.07102396269174     
   1.82955972999133        4.63529225239737        5.51686422961885     
   7.29599918419255        6.25843073600401        6.02934104361933     
   5.53522642837329        6.21750328978897        3.82853501815854     
   5.06070693036419        4.41912087553738        6.11132226446560     
   3.45437287052607        6.99558646318814        5.52464454357169     
   1.06529299243494        2.85394889404614       4.086798978127214E-002
  0.963706429760920       0.489348783711959        1.68727282290351     
   7.22739904586867        2.96494880236741        2.09264287211942     
   5.81209716688113        2.40105795885132      -0.115829157540503     
   5.64548236333442       0.419716658790341        2.13993588996357     
   3.42269623264019        2.27472828065896        1.59527674924874     
   2.04175429540535        6.34723393321697       0.136530138578043     
   1.76332715372531        4.36817194369638        2.27898759271314     
   7.60681405268113        6.27380381811874        1.50230403415228     
   5.14093965400745        7.02074976340842      -5.232316411747336E-002
   5.12671430808918        4.70119080235594        1.42459185307551     
   3.34845522205402        6.86644954530956        2.46919715601980     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.011389576990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119996291284575       8.490535018546597E-002 -0.454662744951534     
 -0.234092058640863       0.780701944282104      -0.468133643223839     
 -3.566791351531384E-002 -0.122908917508022      -0.553085448774436     
  0.498862745113358       3.548546225606422E-002  0.666587107695395     
  0.698917293684966      -0.436660709912294      -1.481825130214537E-002
 -0.419262481551739        1.23693765296280       0.434505574419214     
 -0.373005988483314      -0.146065623303090      -0.207302393178448     
 -3.101152692046638E-002 -0.990548466752315        1.06230820576406     
  0.286357686741946       9.827319973206187E-003  0.522628625231642     
 -0.337709713874693       0.352466453769562      -0.200310112557632     
 -0.486566679755383       -1.16736768475025      -0.947668742524805     
  0.316275093341874      -0.249023119510416       0.178775018596598     
  0.173489449113961      -9.693636117459128E-002 -0.132924940208242     
  0.707516096905002       4.473767733189688E-002 -0.505268373417796     
  0.746907037709136       0.159025533171153      -0.221538528560509     
   1.09708502207675       -1.05441970457326       0.845386767127559     
  0.220805177378867      -0.588285565352105      -0.758091305184825     
  0.295164126691491       0.647375512221865      -0.618935835577110     
  0.312740798844773      -3.060878726110975E-002  6.253433238140294E-002
  0.286287022750383      -0.393809398711072       0.271984767977392     
  5.818186592645535E-002  8.576658666651436E-002  7.789689547918077E-002
  5.924029346711842E-002 -0.159305614507154      -0.228176787262515     
 -0.323918966285156       0.632876401259216      -0.359066187674846     
 -0.776176226508923       9.057556016406779E-002  0.979336249799239     
 -0.334756229873596       6.006238223574021E-002  3.693352665148521E-003
  0.587965660089712      -9.031442293530426E-002 -0.140810916825883     
 -1.539998356078580E-002  0.421702045486595      -0.483713079940714     
  0.339906336001666      -0.206824756641163       0.270063462563057     
  0.140809805038459       0.108232531173692       3.477349572015080E-002
  0.193834400994569       0.392080508384000       0.330977401876219     
  4.551547446597634E-002 -0.109835754012732       0.727512962968103     
 -0.268600832511648      -0.548262757244850       0.266597633074127     
 -6.408872395141624E-002  0.146165205387424       6.306842894889007E-002
  5.138120132352996E-002 -0.590274637511262      -0.202224385069881     
 -0.715611116785862      -9.777594260416625E-002 -6.323460853396357E-002
 -0.772271946064935       8.832419354787353E-002 -8.690310359610048E-002
 -0.508364427315967       0.503629066406343       0.187442743188845     
  0.273426593811451       0.241036011090315      -0.259990685304343     
 -0.263916963193067       0.637810968574470       0.512889998764350     
  -1.31512531767549       0.313618364062446      -0.587877345289019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7401135669117       -2.62755438039777        19.6918439135033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.34904673432501       -13.2068860689882        14.1890685998924     
**************************************************
     Configuration num.    241
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.843345961161546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03150794466915       0.186099349702868      -0.226999319839343     
  5.228841835983479E-002   8.12645229910636       7.444847502372623E-002
 -3.634649336356045E-002 -4.155094204531444E-002   7.73266221703624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53180223473235       0.767124753740414        3.76191020012084     
   3.58889886777308       0.618018706231777        3.91236655411023     
   7.54412397649615        4.83638472963986        3.86742914197412     
   7.10913574659134       0.403927493670273      -0.145360809133466     
   3.41719613129454        4.83714482745372        3.86061401661907     
   3.15804840148349       0.294513028948375      -2.069647414163131E-002
   7.18724563101475        4.48587311060908       3.182890088500649E-004
   3.22634692028466        4.31874464276634        7.59276400276150     
   1.29223585306568        2.43489170325693        5.85807122753011     
   5.37021166632136        2.55335417573227        5.74053865961557     
   1.42529335538913        6.55189455293610        6.04361764985620     
   5.35684277003196        6.60120219253970        5.77326642248406     
   1.30179206467368        2.47003756163233        2.00785050692191     
   5.28414309495203        2.61949645409619        1.91246827807716     
   1.37387389651799        6.52182982584601        2.09553482641831     
   5.28764059218799        6.67577931043157        1.85882254706250     
   1.48434404359328        2.07804051298323        3.99927685605442     
  0.893471987360822       0.186304995991413        6.31135288378306     
   7.41224914873268        2.91004262557738        5.30121207225297     
   4.87656352980216        2.85716288407878        3.83939199747632     
   5.67771908630206       0.651680472960087        5.36571134914968     
   3.19402198797252        2.10747934935581        6.18230611432431     
  0.956085609328981        6.62834355919386        4.06650419109887     
   1.82358878971872        4.64762789010642        5.56553818519334     
   7.25839585335534        6.28525689937042        6.01798657318980     
   5.53207331791262        6.20599123476745        3.82079673147874     
   5.04760823530080        4.37016753032519        6.13886530345547     
   3.50092280822560        6.98655066600529        5.51117900599732     
   1.04787143600325        2.83833767420441       1.676138648635910E-002
  0.959970772139214       0.485060504529288        1.65830310213620     
   7.22464291505991        2.92388051544376        2.12437761466811     
   5.82904902557566        2.40564208192983      -7.487248865171996E-002
   5.63514590395197       0.445347297310221        2.14978056860052     
   3.43065130903613        2.24309108264900        1.61182037984350     
   2.06444942099672        6.35498194592304       0.158307238798766     
   1.79864567849952        4.35944821724081        2.29770871050580     
   7.60994790153584        6.30003079386498        1.53010505530640     
   5.09510406855730        6.99593254471014      -3.309283740521584E-002
   5.12276137449998        4.72041344341067        1.44615320270262     
   3.31916965724472        6.89423577544663        2.47737825898946     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.891169177514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.249438363426252       3.763808016613958E-002 -0.428402414091848     
 -0.130615327914062       0.944225316499486      -0.673312208070288     
 -0.175859447715298      -0.260260994271345      -0.498861417989352     
  0.483304226954946       9.899560173991578E-002  0.619363402442070     
  0.850699751229354      -0.456730589419354       6.177554339360725E-002
 -0.304275335259353        1.53215926029046       0.775853956303228     
 -0.364188531357329      -0.143344542656695      -0.198825879927139     
  4.965717312230138E-002  -1.13445694754628        1.31142834606969     
  5.343543125114082E-002  0.128932086246574       0.600773206779931     
 -0.267087963202910      -3.232726505297145E-002 -0.190025119458723     
 -0.630511021217466       -1.42880980507609       -1.32351443451161     
  0.474327710446795      -0.290476611114031      -0.282283602664155     
  0.521614343216015      -0.239008230620398      -0.415143932717578     
  0.595281109933944      -5.632884969030010E-002 -0.314378944776728     
  0.896616791676585       0.261321197006560      -0.192633775463835     
  0.853590135055294       -1.00947513647180       0.873698225776991     
  0.362675370904812      -0.614737116186634      -0.731955835886250     
  0.226052546249080       0.943949177277204      -0.441523115403654     
  0.552706161281575       2.807264633238798E-002  0.134556079690911     
  2.137502671027334E-002 -0.233678282606466       6.003410491979622E-002
  8.653396813477390E-002 -8.626869965705047E-002  0.157277221607765     
 -3.992817114146011E-002 -0.219349677994112      -0.304589863911453     
 -8.070393502219096E-002  0.722609489924282      -0.133377557643559     
 -0.672478247596133       5.042002557767329E-002  0.695414354408246     
 -9.306022533495636E-002 -0.138748009216821       0.291653853068870     
  0.544559489611820      -9.797091731911655E-003  0.164749608846135     
  7.923924767903763E-002   1.06655292104809      -0.508378538332159     
 -0.308564826875560      -0.231982799724515       0.359238282547682     
  0.135665938216276       0.203048497340618       0.397816498890786     
  0.159982399433382       0.464849444305792       0.440659361311728     
  0.132608879471513       0.185875162689361       0.583624281855724     
 -0.294986615923342      -0.571819568540881       3.212881197275948E-002
 -5.796741229667972E-003 -0.170719969238725       1.377779197509585E-002
 -9.743442883613909E-002 -0.462247256694482      -0.239666570305689     
 -0.922345245103089      -0.138170655391845      -0.119541421390334     
  -1.05564801229420       6.997330698621200E-002 -0.287227737941521     
 -0.716281610966664       0.224776144211460      -8.080669762898399E-002
  0.549119494792592       0.328137171631525      -0.231626403548139     
 -0.177581074773096       0.430986680878750       0.486468405240591     
  -1.03865210339929       0.192477731412401      -0.456667338795829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.8014421299201        2.20222755566367        22.1704804112122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.67297031079649       -13.5324633932553        15.6092430277312     
**************************************************
     Configuration num.    242
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.843345961161546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02358101101752       0.181084341588973      -0.218223775470393     
  5.226257565369272E-002   8.13112035595663       8.646801288513596E-002
 -3.632201779731762E-002 -4.152296182656481E-002   7.72745507684605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51736067165406       0.770431573746485        3.76528755788104     
   3.58715066932035       0.623160650163321        3.91496052616049     
   7.53987548596719        4.84400068907297        3.87768581749285     
   7.10554011451107       0.400178395035592      -0.134434185903528     
   3.41549187652409        4.84024090846670        3.86825149430409     
   3.14721840244090       0.285430954262728      -3.685805676984721E-002
   7.17464809014617        4.48727853445295       1.522792466077504E-002
   3.21357358251375        4.31831421403817        7.59422307546361     
   1.29645995156710        2.42724281453685        5.85062453980670     
   5.36844521916691        2.55434429732220        5.75638047643932     
   1.43515700244338        6.55036562808654        6.06018855080355     
   5.35153225555304        6.60140216030502        5.80090115102674     
   1.27851144515186        2.47100125923079        2.01641424093762     
   5.28768544543477        2.61896562507766        1.91718596957603     
   1.37801920994574        6.53420035331710        2.10775294738659     
   5.29572832220752        6.68233399607313        1.88332319424648     
   1.47156015775532        2.07190597485971        3.98740993898225     
  0.909722326127838       0.179001650356919        6.27424751983721     
   7.39769730781174        2.89482496275402        5.30351645430747     
   4.91255597575333        2.84883167382628        3.86174364685862     
   5.66550420088432       0.665003733711068        5.37778067983775     
   3.20100882604355        2.11553421896895        6.17520141358682     
  0.930850081855308        6.61324070358672        4.06179845995050     
   1.80688935189113        4.65995140692862        5.62374326644930     
   7.22094195274512        6.30758039414668        6.01329487358311     
   5.54061724694515        6.19582892061844        3.81416073054018     
   5.03403683265277        4.33039942000512        6.15740783945809     
   3.54201999347718        6.97769966707368        5.50284613136873     
  0.997175469491780        2.78516456706490        7.72498203304455     
  0.958684552167303       0.485595905014094        1.63754325291109     
   7.22081012526996        2.88608546871595        2.16479074592227     
   5.84076464115772        2.40269803071600      -3.521023978233844E-002
   5.62335527205980       0.469746055009902        2.16092767802989     
   3.43811101346166        2.20398794197506        1.62357241243679     
   2.07691423293026        6.36066285100688       0.178026972419120     
   1.81680818587776        4.35298395993130        2.31231943352013     
   7.59867386267538        6.32656140548356        1.55892406791936     
   5.05836709416022        6.97721618708055      -1.878229656833130E-002
   5.11559093098240        4.74484574196457        1.47520065679362     
   3.27444215000662        6.92476605139328        2.47870639301702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.709493963717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.366047101468135      -1.258373391217753E-002 -0.367985264793792     
 -5.654734279633690E-002   1.06168602679080      -0.812509180219902     
 -0.296766029828941      -0.409034674443302      -0.450124827110582     
  0.492451458437835       0.132115064430063       0.536592199345579     
  0.930405950721525      -0.464821964845412       0.122115200616820     
 -0.171516223505215        1.74081966222613        1.04137294391517     
 -0.324116166646457      -0.116611583129380      -0.194651969690104     
  0.114114067572424       -1.22244503029801        1.52123855783933     
 -0.141909540880922       0.165114986367834       0.522077641323522     
 -0.171810593480580      -0.477349165361830      -0.214472082681127     
 -0.782557740641670       -1.41634142104380       -1.52893687069796     
  0.603510488103591      -0.272637178420981      -0.639284144000638     
  0.812690915705300      -0.360984571620873      -0.635979237487617     
  0.430583278226160      -0.178320097154910      -6.155901486412205E-002
  0.711796181104963       0.322143686302692      -0.217397218079134     
  0.608225829641674      -0.808529608927453       0.731954919639617     
  0.483762150247060      -0.552009197805375      -0.573914901355564     
  0.164756060586230        1.04651136073397      -0.253817200604880     
  0.714496303629517       0.103344014554843       0.207500206719322     
 -0.274714969520584      -3.700510105416382E-002 -0.237058409287505     
  0.128560826991010      -0.303296007393672       0.213135626189628     
 -0.108930837053809      -0.228551693741394      -0.325539314949803     
  0.180624497644789       0.730412554698371       8.590669774304638E-002
 -0.509962757450302      -3.042859426349305E-002  0.270343986170446     
  0.293269199148587      -0.319335022355226       0.549763544771618     
  0.364951859045431       6.410232795355278E-002  0.423946275989202     
  0.122040755660104        1.67698396412044      -0.433839962625190     
 -0.997165450633519      -0.251979465133361       0.346446715016573     
  0.119740421541268       0.278582303342082       0.735956976366170     
  9.606544937171918E-002  0.499864259289245       0.473198724088579     
  0.185106702112283       0.454544434715376       0.387221951596355     
 -0.302351663882452      -0.485177148523030      -0.169137574026098     
  3.932771151895829E-002 -0.516463410454833      -2.301741710329719E-002
 -0.186034707552809      -0.254509005879939      -0.242077822497341     
  -1.08401871417244      -0.173175055536265      -0.195020335639274     
  -1.17906290829927       5.328652360189311E-002 -0.373693673752826     
 -0.746021375783863       3.932599585257282E-003 -0.314369984369700     
  0.739439894778397       0.369931622343207      -5.837488795123248E-002
 -0.124170489105035       0.131584865112116       0.417005671634870     
 -0.511039621437861       3.294326875573386E-002 -0.249816624021670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.1065840780497        7.46595424547676        24.1921462720406     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.98471831044073       -13.5098255506310        17.3617379580872     
**************************************************
     Configuration num.    243
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.843345961161546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01676665296447       0.174843004488053      -0.208093553286561     
  5.223531960183366E-002   8.13557784360069       9.849815392737074E-002
 -3.629983913035691E-002 -4.149760739976120E-002   7.72273659855135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50379845911400       0.772709773538865        3.77032416257747     
   3.58603995304969       0.628939623218537        3.91652302862277     
   7.53654097056805        4.85000701928279        3.88940207687027     
   7.10359623299824       0.395176007423730      -0.121447440289421     
   3.41563737888171        4.84129225150598        3.87651042316301     
   3.13751231136362       0.279590038063464      -5.028281835693271E-002
   7.16250507082032        4.48742274103213       3.116226178646883E-002
   3.20184966106717        4.31525560070494        7.59964597137012     
   1.29994100532211        2.41875090759610        5.84632069133003     
   5.36590792779162        2.55319817726609        5.77243451579433     
   1.44148452864832        6.54341460249511        6.07054392665866     
   5.34952192022570        6.60021049821135        5.82664181249594     
   1.25906486142660        2.46989683511163        2.02249610284943     
   5.29431216226219        2.61750390635646        1.92294246962700     
   1.38516645940765        6.54716540948455        2.11900076432151     
   5.30784100338690        6.68302874005878        1.91258857557977     
   1.46768151459977        2.05595213948961        3.96930284037425     
  0.928909430591176       0.187261203246774        6.23348175501431     
   7.39405696349556        2.87995156644997        5.31164023450239     
   4.94428410743541        2.83962157906626        3.88667336612133     
   5.65562087672420       0.677004534994516        5.39290343305532     
   3.20472428028461        2.12116426523923        6.16480252286080     
  0.909885213725867        6.60883101684915        4.06077589055992     
   1.78318574380945        4.67082040673640        5.68630206814584     
   7.19323513281342        6.32113994562873        6.01838832306894     
   5.55914217909769        6.18737699173507        3.81202145855755     
   5.02468529691081        4.31154086895588        6.16972041297873     
   3.56740466767683        6.96739934543496        5.49900075232861     
  0.984827253175819        2.77915980393444        7.70979666246966     
  0.960125973915800       0.492806874267608        1.62475690857407     
   7.21865037948517        2.85280557952608        2.21230256999670     
   5.84807344227589        2.39690243091414      -2.429767267028513E-004
   5.61508336643515       0.484930535793875        2.17350881146714     
   3.44650079445306        2.16320522179599        1.63087655117340     
   2.07726728195578        6.36526428754918       0.193628482853567     
   1.81750472717390        4.34612443429909        2.32429569493235     
   7.57347866481003        6.34904097031365        1.58498452040362     
   5.03421865861064        6.96539583443009      -1.620090037055176E-003
   5.10796896643250        4.76788078334476        1.51237418920330     
   3.22064090235468        6.95644903797009        2.47606210745158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.547545006943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.414557562164110      -7.458065288227277E-002 -0.292432033310899     
 -3.142047473979058E-002   1.11860124676211      -0.893925682658386     
 -0.362037468910167      -0.562791398562069      -0.413887149485960     
  0.539558405852072       0.127558785124420       0.450219241096052     
  0.940437870763197      -0.463270484220239       0.139470167217102     
 -6.218726721530082E-002   1.82179196525982        1.22482477299535     
 -0.248178812541142      -5.180755033070798E-002 -0.199464430612552     
  0.170703587354922       -1.23231642096537        1.67779664677828     
 -0.292298080919175       0.138714552173870       0.360066172756338     
 -7.019438628488153E-002 -0.717572084760256      -0.215789232063260     
 -0.960484829845844       -1.01571585761659       -1.57236134950470     
  0.601599000026522      -0.241872212390140      -0.838801530540891     
   1.02771048343747      -0.457229004943019      -0.793748860591604     
  0.243224693001852      -0.310908088895125       0.202033817599301     
  0.114539494837365       0.303778721064509      -0.310553337073614     
  0.428861952340784      -0.523166075469233       0.468992678973915     
  0.572470767710335      -0.417753523101927      -0.307920414185440     
  0.127162701025352       0.864647845549252      -7.665791934102538E-002
  0.753989615263853       0.182185837437211       0.254735270793558     
 -0.537797993948586       0.140599884576161      -0.526574475328432     
  0.145890024361417      -0.523591320980241       0.261334648891758     
 -0.129720661256997      -0.184594187737216      -0.303470330752733     
  0.399759658527473       0.660851845499352       0.242670358217423     
 -0.333571530272127      -0.188012616445894      -0.211454851461704     
  0.668833232771147      -0.429816545804300       0.734459137437332     
  8.403259042587617E-002  0.137697669157800       0.657316581131818     
  0.128866467566612        1.99956604729552      -0.334015421639028     
  -1.44821156589915      -0.273776980405475       0.276798848385098     
  0.124033247999733       0.317846427124263       0.990258807812836     
  2.214035147583011E-004  0.482265515262746       0.433154257689479     
  0.176021318546776       0.677374189999612       0.158245335447266     
 -0.295882621810125      -0.350588964109346      -0.346337052177780     
  6.236769082025170E-002 -0.788734611294603      -4.000283045706376E-002
 -0.216447156450674      -4.270258214182566E-003 -0.222850018041055     
  -1.15346708440120      -0.210062329719154      -0.244600091957633     
  -1.14080040459311       7.395390732552976E-002 -0.349214650108461     
 -0.540308150320544      -0.126590657714458      -0.458451626357640     
  0.832921046701276       0.388284438173160       0.101391935440059     
 -0.133534197102828      -0.192881130709748       0.318456655946419     
  0.235430562009320      -0.115180528009691       1.233148070773563E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   36.1679170850117        11.4532675973547        25.3671387464516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.55568967007742       -13.6809463519738        18.7407217535097     
**************************************************
     Configuration num.    244
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.843345961161546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01228755623699       0.169016743942371      -0.195883906483969     
  5.221369190575725E-002   8.13968283670543       0.108832580291214     
 -3.627870993268013E-002 -4.147345271558622E-002   7.71824139328013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49145235839888       0.774784586974718        3.77666179880604     
   3.58657692702182       0.636976549887738        3.91693982051056     
   7.53464544068200        4.85471245467707        3.90207035671875     
   7.10407342204067       0.390515592827884      -0.106975460302502     
   3.41876503789543        4.84120308415075        3.88448431850578     
   3.12856559157053       0.276783185009858      -6.065889146735822E-002
   7.15153671017389        4.48753277993210       4.793605991599666E-002
   3.19100062559169        4.30960230041468        7.60833416514019     
   1.30212317111323        2.41265118542580        5.84293816151524     
   5.36401926911531        2.54929919224305        5.78800883131806     
   1.44414232425561        6.53260485180799        6.07391745276211     
   5.35183582294735        6.59832097796604        5.84852839998203     
   1.24355676667257        2.46797472695904        2.02557678247237     
   5.30325334360487        2.61539039402731        1.93036997402690     
   1.39272355078641        6.56171370072291        2.12788593906011     
   5.32260348604568        6.68152866843584        1.94421359279633     
   1.47136770889496        2.03517597351685        3.94655572468900     
  0.948142539688389       0.209024319499074        6.19354275474232     
   7.40175613287769        2.86794691592130        5.32791491247506     
   4.96879497638018        2.83106646364308        3.90853847539549     
   5.65047772608948       0.684511209313959        5.41308501978854     
   3.20583735211426        2.12459263502741        6.15049085120267     
  0.895269256627344        6.61155912674698        4.06285023602272     
   1.75182451450702        4.67890350680931        5.74674484865683     
   7.18175834882479        6.32560222326213        6.03651833078175     
   5.58402369990225        6.18109483881477        3.82104019219415     
   5.01846455332890        4.31911510085842        6.17566400908507     
   3.57103094595006        6.95331106669821        5.49651578824918     
  0.974766500400318        2.78102573624899        7.70816467179941     
  0.963817529748246       0.507587700386218        1.61911429323267     
   7.22202337065460        2.82866063448564        2.26157088331045     
   5.85320991870819        2.38854115274004       2.994437825860718E-002
   5.61022069499249       0.483420960879904        2.18715546706934     
   3.45370651459517        2.12271926615381        1.63381200460382     
   2.06255746972591        6.36742812125117       0.203458257259697     
   1.80198743442605        4.34163007009404        2.33548569696651     
   7.53943206007194        6.36898485851888        1.60383507523275     
   5.02462337772389        6.96117118629568       2.052279399497984E-002
   5.10016816044996        4.78629435382545        1.55571761267116     
   3.16995802375320        6.98694838696561        2.47382383327853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.504896411541     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357329176445495      -0.150528511104929      -0.204329983941048     
 -7.786984495904097E-002   1.07766700240033      -0.918111225528201     
 -0.347129630183089      -0.693192498915618      -0.385559786298497     
  0.615803192289361       6.080040104866597E-002  0.385113260005762     
  0.881196169949626      -0.443768924631930       0.121387710285447     
  9.551780627144011E-003   1.75660328746501        1.33010146664705     
 -0.132794546355950       6.236379955360039E-002 -0.209644379208254     
  0.199405919497118       -1.15117553354567        1.76078658485700     
 -0.385480373681393       7.915060213479765E-002  0.235037828326660     
 -1.330864750908203E-002 -0.572457912401843      -0.169171593633323     
  -1.14686216342462      -0.320117882960327       -1.50870020251585     
  0.412372232258669      -0.210111160846179      -0.896321608162177     
   1.17670556593640      -0.502865295455532      -0.882193106105653     
  5.898529749086001E-002 -0.447997282506060       0.425254080825188     
 -0.735164025039052       0.193478625431243      -0.433188555190387     
  0.326396600653763      -0.272046412360009       0.180159844363644     
  0.616970343754397      -0.251268095670295       9.524039763350946E-003
  0.111772227902406       0.468824746780218       8.190045811034713E-002
  0.652580328308867       0.249357953507480       0.253247321276729     
 -0.714795728469209       0.256749697340181      -0.712038858823031     
  0.125618593571843      -0.679640030790597       0.279720795058409     
 -0.105950697245964      -9.459689538857111E-002 -0.241998213814675     
  0.530501477136030       0.550994342254962       0.312189158111616     
 -0.149395578173747      -0.443855122224466      -0.669427738673228     
  0.849709048997973      -0.444711888051357       0.809058755182512     
 -0.226779466220961       0.221276434177334       0.821862346679099     
  0.148144916959319        1.82176436826100      -0.266408166902651     
  -1.44918541540415      -0.295250892635675       0.227913397116373     
  0.168493748829667       0.306882756381045        1.07063917941165     
 -0.119057790960305       0.388909681357855       0.338550547824239     
  5.561111252421341E-002  0.824851422456575      -6.717413649147985E-002
 -0.307134674962705      -0.177834698870165      -0.508146516452552     
  8.020121270001321E-002 -0.869583967821281      -2.237449329309698E-002
 -0.168194071588563       0.260426766842915      -0.186185623243740     
  -1.08995611115680      -0.218458863979844      -0.231234958935486     
 -0.969928284191503       0.118092262491265      -0.249957799412060     
 -0.182773363024514      -0.187132215314048      -0.494679780963198     
  0.813757663646137       0.400895274224812       0.145088097421930     
 -0.199737483435909      -0.480044962624722       0.212516659750096     
   1.05545377514789      -0.211079772357028       0.259240693098351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.3429123776158        13.0859439474398        25.1086304455286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.06479736640245       -14.0748098911324        19.2182055194775     
**************************************************
     Configuration num.    245
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.843345961161546E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00897163769807       0.163286119026633      -0.183036371934322     
  5.219935538042369E-002   8.14407594404033       0.118004230020384     
 -3.625810824919123E-002 -4.144990108027994E-002   7.71385841586600     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47965108781676       0.776619701133014        3.78348927134725     
   3.58787120526849       0.646253299964534        3.91584136644070     
   7.53317657701601        4.85854118198760        3.91435456585718     
   7.10714951985149       0.386043479921435      -9.085492783161286E-002
   3.42414566466568        4.84173972874623        3.89191166437477     
   3.08422973547219       0.235066935611984        7.64516589889861     
   7.14082600420118        4.48800709565606       6.383455828755116E-002
   3.18058500518295        4.30121800314842        7.61986065635606     
   1.30217186149356        2.40701138631789        5.83974333263802     
   5.36325893167861        2.54290787509650        5.80323192971314     
   1.44169930612225        6.51979148059281        6.06914568133028     
   5.35653782959362        6.59653900267567        5.86584596459406     
   1.23218255171619        2.46443284002306        2.02445871187743     
   5.31178552688682        2.61187920506050        1.94021684281316     
   1.39822088351318        6.57543885088645        2.13435188524085     
   5.33967875401549        6.67955099867120        1.97751004526275     
   1.48416546321648        2.01049857908720        3.92281791360151     
  0.966658682525201       0.237372242390887        6.15653435097120     
   7.41638834307678        2.85779658286210        5.34969330673861     
   4.98378821592349        2.82411470674705        3.92421207830671     
   5.64962996384943       0.684502876041293        5.43574729716971     
   3.20669694634519        2.12532325186195        6.13312775954198     
  0.886449650523579        6.61907210886204        4.07147817766702     
   1.71871159110620        4.67964461810890        5.79352812381160     
   7.18747203435741        6.32009466508920        6.06918807142407     
   5.60801662731530        6.18053065144326        3.84158094865047     
   5.01432939577440        4.35056940484252        6.17614943959201     
   3.54985037056031        6.93351597619861        5.49299850906799     
  0.968121196822460        2.78887275078262        7.72228528498150     
  0.968947507289134       0.529916046239501        1.62001181182677     
   7.22737497352518        2.81565009914207        2.30883495248902     
   5.85623921144692        2.37920567792953       5.320251142934708E-002
   5.60808781713137       0.465136342202692        2.19940712215872     
   3.45832121296301        2.08486595874529        1.63441149815530     
   2.02964739454763        6.36739793716998       0.208595013398431     
   1.77220203151816        4.34145197932791        2.34358148913104     
   7.50099168533405        6.38554647032909        1.61485963551995     
   5.02937208466304        6.96262027520061       4.646958900270736E-002
   5.08975905917994        4.79455086177026        1.60030659770995     
   3.13448149870119        7.01525034642447        2.47575150687456     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.619054871218     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.216828691921850      -0.224893130164109      -0.114084056914079     
 -0.163656115548871       0.937831189411044      -0.889544210294252     
 -0.259442468464382      -0.813904348106528      -0.352016173563718     
  0.695495562605925      -5.431937467737349E-002  0.318000710191978     
  0.763013054085907      -0.419739498587274       7.894894874054760E-002
  4.785954325447313E-002   1.53275569011970        1.35355189503235     
 -2.568138157873264E-004  0.197835505848522      -0.193431661802355     
  0.181801891488971      -0.984184871175620        1.75763305108834     
 -0.371959984177307       3.663768765631162E-002  0.200362336313264     
 -2.210847221530431E-002 -0.138005652579845      -0.120714338824119     
  -1.26561636954755       0.408593540652384       -1.35762709175450     
  0.117341437645714      -0.185133937142642      -0.841197217617736     
   1.26395157307411      -0.440967148939802      -0.859476720972149     
 -8.903391970658270E-002 -0.544070577146894       0.559339081478587     
  -1.50564845095968       5.645980688992140E-002 -0.514221071297377     
  0.221633323779778      -0.137493708566804      -0.110410591669626     
  0.577931219775137      -7.027965291222463E-002  0.287059590156419     
  8.407184193619067E-002  3.134850727665600E-002  0.226553368408384     
  0.444533976466845       0.298107024316153       0.202715030865365     
 -0.781743691998212       0.294898298016039      -0.742220294274560     
  7.442708424947114E-002 -0.733683596315420       0.274512650346104     
 -7.023996293503847E-002  1.988493343273667E-002 -0.134272630244426     
  0.558481247579242       0.432509053697733       0.236361627178307     
  9.203553559497858E-003 -0.715426110680887      -0.991644393799380     
  0.731821022614092      -0.358318028837015       0.744505251962282     
 -0.467392815069109       0.293357144116502       0.902348292314787     
  0.177845424189105        1.21640387810671      -0.229903390592196     
 -0.979537826019920      -0.301633408935855       0.254798295890417     
  0.239593164671680       0.249983959498111       0.932823994194873     
 -0.249005852576274       0.180454271373183       0.204068443873995     
 -0.118422102365880       0.877272838064414      -0.257449188624644     
 -0.336526957684784      -1.262899396161301E-002 -0.613903516834792     
  0.112015352486992      -0.730897303650315       2.369330602218223E-002
 -6.877495847654382E-002  0.505549872474519      -0.154839290646462     
 -0.886296453415068      -0.187798065311324      -0.166604786311328     
 -0.717903889705620       0.163081634580985      -0.103736740144861     
  0.219152919355792      -0.197328845852371      -0.420167073477015     
  0.676601861645299       0.422543961550886       7.959856660759805E-002
 -0.279707938456572      -0.640160403415776       0.134119951587648     
   1.67104884501234      -0.286176101446984       0.389372638553974     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   37.8982151372844        10.9989758932455        22.4746887824456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.73801208774848       -14.7944812171419        18.3953384706737     
**************************************************
     Configuration num.    246
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.879079149203013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00648024495171       0.157290213072394      -0.171154531631492     
  5.218771914151918E-002   8.14829372121066       0.126353706590516     
 -3.623998532684260E-002 -4.142918313953195E-002   7.71000279118534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46851928111199       0.777258588484941        3.79011916136238     
   3.58953726847133       0.656129062880092        3.91359393772020     
   7.53194672195572        4.86083483825063        3.92481409564956     
   7.11139405253817       0.381468967537946      -7.469011929403085E-002
   3.43110731932379        4.84224806830510        3.89901594163096     
   3.07710904692675       0.237008641561193        7.63422343933820     
   7.13086501328132        4.48880815489083       7.686123445674156E-002
   3.17062041865393        4.29121765978291        7.63431955429678     
   1.30248833641442        2.40167768957773        5.83650409860741     
   5.36396648667928        2.53606494531009        5.81660897207814     
   1.43365535494928        6.50785595305351        6.05748889000535     
   5.36148929362505        6.59325627528608        5.87724813127086     
   1.22664380010326        2.45920908538760        2.01875122219556     
   5.32020655883062        2.60637152872763        1.95173517372481     
   1.39781138391234        6.58838006225801        2.13871967854439     
   5.35887642463956        6.67701950693351        2.00922216122853     
   1.50341049039023        1.98606089717102        3.90343599454327     
  0.986139473929076       0.264649913891636        6.12280777887771     
   7.43795239552561        2.84907969275631        5.37361741767992     
   4.98904433131871        2.82138873844782        3.93299140795902     
   5.65281657186573       0.674871637328833        5.46012879129031     
   3.20818238810068        2.12474218513226        6.11391500309117     
  0.887646384491959        6.63060063304565        4.08485866047530     
   1.68658479254147        4.66852120756250        5.82224056185337     
   7.20601738428404        6.30821057918941        6.11287286649464     
   5.62663591034690        6.18399906785998        3.87543850031677     
   5.01451747439506        4.39603384538593        6.17249362043266     
   3.51346494229068        6.91085520958931        5.48855530631422     
   1.00334723298511        2.84144725301127       3.987602046018294E-002
  0.970676406753095       0.553041892722470        1.62317522643479     
   7.23291499103084        2.81370983262725        2.35037498358082     
   5.85459149833738        2.36918557569065       6.568365721189577E-002
   5.60941841271551       0.431767321174476        2.21259370804780     
   3.46208795368417        2.05355739531352        1.63127899093842     
   1.98249770119501        6.36676550074815       0.209310741250249     
   1.73111288882446        4.34662766190292        2.34921583439182     
   7.46518527911655        6.39899496414009        1.61599620031498     
   5.04673441992618        6.97121104642954       7.364952430003592E-002
   5.07399836887344        4.79219785210577        1.64676376076233     
   3.12456785274266        7.04044509182973        2.48283935005767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.837677175259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.457173172298359E-002 -0.263246910038482      -1.464024437671634E-002
 -0.269393288121837       0.721659275106427      -0.823995467836777     
 -0.131617028819015      -0.919379069648878      -0.296601200967650     
  0.739839604422292      -0.193384211890860       0.219190668437627     
  0.604866311755455      -0.370389934542149       2.556298500372362E-002
  7.978742659712787E-002   1.20699117486226        1.33699966830880     
  0.147962929224159       0.310858075163367      -0.161551850370221     
  0.110916104826868      -0.754665561097562        1.64560198773940     
 -0.256561379560700       4.254353380938147E-002  0.238206733470790     
 -5.271486120971400E-002  0.286833237831255      -0.132041343439687     
  -1.26772970308693       0.890323130908810       -1.12925260767706     
 -0.108562010945964      -0.149058976641462      -0.647162447807084     
   1.27588685174508      -0.276096896530957      -0.672570060501107     
 -0.196556800935194      -0.577924324897457       0.586999832113542     
  -1.74250282592306      -1.557864479968312E-002 -0.498797426461056     
  3.007059842687543E-002 -0.159182291028483      -0.304643102433401     
  0.461654506108530       9.348025226321792E-002  0.414508843318874     
  1.462173645318220E-002 -0.306854383435838       0.367022462905669     
  0.119563917773741       0.326832623813415       0.114925558585560     
 -0.738124732653639       0.245675155283527      -0.644356456059045     
  7.298401821628010E-003 -0.641966098389933       0.224720386757180     
 -2.603528519267691E-002  0.128792801637534       1.465991707618084E-002
  0.454362525521031       0.315100036385734       3.530871137521538E-002
  0.145493852734090      -0.842960695418102       -1.14510969693951     
  0.420273914847094      -0.216414830690409       0.552613602024912     
 -0.582860644025687       0.340693329922006       0.807610101170057     
  0.170837654891891       0.472841779036402      -0.165019815906069     
 -0.336877970459446      -0.270750095671962       0.341831036150991     
  0.301091788842547       0.174592346768286       0.630247164338868     
 -0.340414730225580      -9.725288454073511E-002  7.532456847058054E-002
 -0.285890537699648       0.829828283173578      -0.406738039149384     
 -0.358711321786357       0.130705673802020      -0.603421030058593     
  0.169395912038504      -0.369217695279315       7.644934125928729E-002
  3.632498030595940E-002  0.697134920185335      -0.120212440103173     
 -0.588681088000513      -0.143290961867407      -6.970924787292766E-002
 -0.437327366971285       0.188378209330600       4.042479107201552E-002
  0.568280996964806      -0.198045915340130      -0.241054345215693     
  0.462109533546279       0.421945780946010      -5.747871814867678E-002
 -0.312867228445238      -0.647062052489592       5.141394796309099E-002
   1.74034359017137      -0.423782434944416       0.326318038975982     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.8670115098120        7.47165453972324        19.3920647035963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.78325578817113       -15.3793602025630        16.6227826403106     
**************************************************
     Configuration num.    247
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.879079149203013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00666792468110       0.118167857516519      -3.820659113651437E-002
  5.216917496081821E-002   8.18560511734186       0.182126704448627     
 -3.631018735461033E-002 -4.150943738543197E-002   7.72493816789218     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42602708587427       0.785695111673700        3.91357942245577     
   3.58989902775118       0.740406063176931        3.89111547819697     
   7.56349966737756        4.80494625706954        4.02882048275981     
   7.20767298821822       0.322780196721639       8.981279950067789E-002
   3.53035915623798        4.83991579200779        3.98650193238102     
   3.06082571056156       0.276366438099452        7.67306382650566     
   7.11295697783920        4.51775753923932       0.202779077527818     
   3.10083191717133        4.24447238491534       0.190235196908238     
   1.32877263123705        2.43073776960216        5.86531072303295     
   5.37233937176572        2.57027500368099        5.93444486523859     
   1.24265146273539        6.51091229563961        5.92592453488290     
   5.37326185451329        6.61540452545455        6.07290772936790     
   1.35440067363846        2.49390931167161        2.05996312152891     
   5.33617633715611        2.53264260903827        2.06528916911214     
   1.32519430966704        6.64787576476254        2.11975465177033     
   5.40587177561681        6.61166045370412        2.20219466243536     
   1.61143894199248        2.01111925197655        3.84856319953638     
   1.04581355113863       0.334350213344579        6.17482318447583     
   7.38519492053937        2.88296243645640        5.60104150801781     
   4.78760502405418        2.71597149191281        4.01183634031518     
   5.69977532598565       0.597733705190832        5.62213367957964     
   3.22736242877016        2.15640482289563        6.25641368736882     
  0.877504082507327        6.85505386131486        4.01081369495508     
   1.67213205155244        4.48936724936283        5.48659852958183     
   7.26078436865560        6.29893857506290        6.39051409792599     
   5.67669665055602        6.32065991291407        4.10399631321208     
   5.06766630645358        4.42576745117653        6.30987186455851     
   3.42748251369169        6.78792079092700        5.75009544106901     
   1.13028296730635        2.96910169651309       0.114652909565738     
  0.896125957802605       0.585359579361706        1.68422227146600     
   7.14967088501674        2.98918930735932        2.44649279671863     
   5.76141157221604        2.42474650533182       0.192850732875201     
   5.74652832576756       0.449804949077248        2.41913890402711     
   3.45944331494073        2.23227066490670        1.58057479552857     
   1.66989943866467        6.33095534263630       0.177346111112321     
   1.48256446240148        4.40246372990369        2.47733569454551     
   7.39436855213788        6.37325464237811        1.86015621324453     
   5.19722059547341        7.15718103319878       0.235171126010249     
   4.91607865538460        4.76278103232935        1.88083256669721     
   3.28665484243179        6.87397182511470        2.44417088043081     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.700116710774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.659925024604145      -9.967663904104559E-002  0.427184068468575     
 -0.379830005725272       -1.66430673998446       0.345728077919807     
  5.199341971756558E-002 -0.437402985771531      -0.282106851900552     
 -0.394825579098849       0.223834258634028      -0.474091358370958     
 -0.485091770355811       0.162714459220630       0.435957369797019     
  0.119832473816861      -0.704281802318285       0.455271539585585     
  0.356868079748672      -0.276212842944284       0.312687247011296     
  0.785368809327788        1.08727091091164      -0.590648409918312     
 -0.388959159442356       0.378841122116640       0.107727458186967     
 -0.246848491977643      -0.654672861390628       0.368721987054487     
   1.28492880640918       0.366379097693082       0.699161439831185     
 -0.662052624400493       3.159585169507763E-002 -0.550088406817380     
 -0.887476927279276       0.106493741611089      -0.648369106181733     
 -0.163737972385713       0.630074358989673      -0.157055845827973     
  0.234765703307832      -0.578833284965303       2.813307702709239E-002
 -0.661384523929239        1.17857661152737      -0.553186549389520     
 -9.449285737641112E-002 -0.181745263166619        1.22588845192750     
 -0.263839461556132      -0.208609852598453      -0.150414823041196     
  0.704216210437155      -7.955486950360421E-002 -0.245491533111006     
  0.452134831915105       0.479685414803835      -0.326464685354024     
 -0.453005677279005       0.567814485281482      -4.535350216979485E-002
 -9.336499987174006E-002 -3.441354419728856E-002 -0.355971323304480     
  0.144797419045635      -0.212568295921615        1.05317501878167     
 -0.411321548350695       0.864491295709241       0.523455255490636     
 -0.156285823514246       4.643963847469010E-002 -0.283762531336997     
 -0.369816017483893      -0.406002046651317       0.360368974628370     
 -0.208562304989193       0.328066849645655      -0.178637796854230     
  0.489595828798899       0.605163549727543      -0.268424825722242     
 -0.460936051184838      -0.186141708062403       0.354418026772815     
  0.590887437021998       0.144687077828606      -0.172860213507083     
  0.224964209719436      -0.187586854747651       4.202646116136072E-002
  0.471915982037725      -0.404844270191758      -0.580103785450410     
 -0.978303600649535      -0.449790727233099      -0.724750548420821     
 -7.586987138841268E-002 -0.471945282240933       0.557121269775258     
  0.162508409267120      -8.826771763379745E-002 -0.123828629220526     
  0.827651863261455       8.591179649983602E-002 -0.351564869699830     
  0.426480101705121      -0.123601108077708      -0.578116725687058     
 -0.176248946025849      -0.215507684029345       0.430452619726897     
  0.449650914921556      -0.316391287110350      -0.293835577798689     
 -0.423910918798720       0.673853749424437       0.213926639838962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4193972579260       -20.9846813952078        13.2950009633942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.29066638818435       -23.4792559137596       0.252377573705071     
**************************************************
     Configuration num.    248
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.879079149203013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00780924407302       0.114833883861189      -2.433182021977708E-002
  5.217300558041942E-002   8.18769633747485       0.184208846205983     
 -3.633807776252198E-002 -4.154132141647219E-002   7.73087181054952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43058915596157       0.784304119222384        3.93253988240137     
   3.58774594366976       0.737429788632475        3.89282514812166     
   7.56749196826675        4.79064426377992        4.03715603759826     
   7.21461880188814       0.317256691387504       0.100932016516069     
   3.53946228165787        4.84108932418814        3.99864301224121     
   3.06290418077202       0.276882831645286        7.68818586635669     
   7.11833498877056        4.51770222155001       0.216031765341386     
   3.09263293781825        4.24222930008483       0.213723950210223     
   1.32857317275646        2.44456874675522        5.87024042900109     
   5.36961380003206        2.56847535474555        5.94844219474482     
   1.23755845794495        6.51549460333077        5.92760561267630     
   5.36792642635892        6.62233015468654        6.10236627602064     
   1.36540857898966        2.50470173045520        2.07315970863596     
   5.32589196696619        2.53370570679688        2.06256582413759     
   1.33519195562465        6.64108425999082        2.11407025127154     
   5.39296717831654        6.61297027744923        2.20484532174360     
   1.59310190999718        2.02459855407302        3.87937199373369     
   1.02761739573750       0.356450745773747        6.20145629099550     
   7.37920098997911        2.88250423831507        5.61283844479179     
   4.77963706329915        2.69704869554888        4.03780593619697     
   5.68656410365124       0.634045685122618        5.60915343172421     
   3.22843655912677        2.14896602351905        6.28125819347526     
  0.856216205133748        6.88329786726441        4.00487678637548     
   1.68293224445753        4.51129548721423        5.44932606083958     
   7.24294550480390        6.31041291876086        6.36490701168504     
   5.67915791762439        6.31986683122733        4.10202706402266     
   5.05951569370799        4.41349400542579        6.34634396031689     
   3.44643690189771        6.80846286299786        5.78031085828103     
   1.12851558949632        2.96185119479829       9.764092106095627E-002
  0.923581601988499       0.594296662105430        1.69441450862233     
   7.15516643830801        2.98662881895609        2.43644924319354     
   5.78377320416163        2.42701173591073       0.212945768005221     
   5.73383820706925       0.481733987549785        2.41053827277155     
   3.43891707047265        2.25666057010790        1.60296574097291     
   1.68777942931885        6.31610605453877       0.179102047494276     
   1.51522344787911        4.40043138968791        2.48088961631547     
   7.36413506277682        6.35198918020667        1.89312564456237     
   5.18334622894892        7.15603159093219       0.247816369872240     
   4.92607763069804        4.77376532139369        1.86640275551725     
   3.25193306209314        6.85089991196819        2.42661034703401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.647461077933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.464467036798578      -6.983829643205251E-002  0.278550731090731     
 -0.373074008808478       -1.60065875915238       0.442386197566886     
 -1.839507371079737E-002 -0.226756077163589      -0.309950024644505     
 -0.368882666362387       0.348587464126344      -0.320578578089579     
 -0.334556970062896       0.109267489187148       0.412127911722532     
 -4.850722594305661E-003 -0.666070806316527       0.392540034651858     
  0.218880145720640      -0.265138796790247       0.242340109460346     
  0.941018620897985        1.20600242208946      -0.744919620594021     
 -0.351780677295072       0.288458527518757       0.182653228830587     
 -0.267004669978875      -0.568214440637155       0.443036925198130     
   1.28231086196506       0.443345483133821       0.590222323625840     
 -0.690052977946801      -5.755028851064525E-002 -0.906242355177104     
  -1.05618022042041      -9.746288390996312E-002 -0.644792056409277     
  5.842866959187330E-002  0.679822871552572       9.824780959853195E-002
 -0.241455184619637      -0.545620893044738       0.185200289199711     
 -0.573751604032832        1.23989541486049      -0.484939380764022     
 -4.572219641382122E-003 -0.205901261741786        1.09682899825962     
 -0.199959928806105      -0.457296431476748      -0.214737701529920     
  0.758452996204276       9.287033641120494E-003 -0.228124934888361     
  0.424483030025710       0.733922498812555      -0.575877901575677     
 -0.387105275583455       0.208252576765109       0.164025527987212     
 -0.142288805608584       3.537041125807444E-002 -0.415566228028088     
  0.317250670165811      -0.346546566582733        1.03292099836463     
 -0.543405822022232       0.792931561700425       0.730597604365014     
  8.311396899834149E-002 -2.608405167590962E-002  5.710596619565821E-002
 -0.532742104764214      -0.363459680226410       0.469812431314005     
 -0.185686916760094       0.433734520261004      -0.263713686726809     
  0.265376851036435       0.618398314030495      -0.398406785033641     
 -0.489195092751542      -8.239507428937511E-002  0.405555429381668     
  0.457326325609974       7.219329666560792E-002 -0.275901689911152     
  0.188010310758419      -0.115151269157653       0.146930900601850     
  0.359153456912899      -0.498390896001553      -0.785346988242431     
 -0.935538690724532      -0.689104404415440      -0.595761697120117     
  0.110762886183312      -0.585246317969971       0.502991503203526     
 -9.541093023509988E-002 -2.306689837691097E-002 -0.169898183742548     
  0.656207369997483       0.141466605443458      -0.397109057034351     
  0.871281749640145      -2.726017754157770E-002 -0.795146299038241     
 -1.626637115329781E-002 -9.416571988798110E-002  0.446991951191851     
  0.350204879921157      -0.513759693268398      -0.162439637772431     
  2.573365863253352E-002  0.752944829076083       0.363992707159305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9765289473053       -19.2390370218315        10.6360185841677     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.17927741269371       -24.3690378137905      -0.676548850433501     
**************************************************
     Configuration num.    249
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.879079149203013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01020938625857       0.111982073983057      -1.127629815091403E-002
  5.218154384840128E-002   8.18997293864499       0.185539330563855     
 -3.637000314131008E-002 -4.157781818523713E-002   7.73766388723871     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43737510449158       0.784172442759423        3.95098470091640     
   3.58512038945971       0.732363215441407        3.89531486317763     
   7.57284459287715        4.77625829850792        4.04487825207200     
   7.22223455582698       0.313231675285719       0.110789729401185     
   3.54922063042206        4.84247750951272        4.01016538621643     
   3.06531928118294       0.276493777054303        7.70442038408575     
   7.12428252215895        4.51804543436169       0.228855511845783     
   3.08675617565797        4.24280729402356       0.234858884906567     
   1.32743511496562        2.45939146210875        5.87626327000528     
   5.36628708946956        2.56430160135631        5.96502743271795     
   1.23680280688565        6.52070869782598        5.93191318569523     
   5.36146392854310        6.63062504560890        6.12809405585331     
   1.37189804773106        2.51510540748717        2.08280888572937     
   5.31662671022402        2.53828937214864        2.05883020014566     
   1.34347989406026        6.63271103658357        2.10902936861482     
   5.37958537893780        6.61979344703136        2.20457721003052     
   1.57875160844047        2.03631734449405        3.92420734655718     
   1.00475879710236       0.377359128203934        6.22596315474845     
   7.38254103068350        2.88288832500790        5.62118514683039     
   4.77478110925818        2.69062925415647        4.05562158574283     
   5.66935669870236       0.673513154548188        5.59704185097159     
   3.23110637153942        2.14367624668107        6.29851113748017     
  0.840924629208793        6.90666769096884        4.00982021327013     
   1.68644547043815        4.54275973568302        5.42146921852462     
   7.23078761491887        6.32369151561190        6.33873048850931     
   5.67449437633310        6.31632651142868        4.10840538512424     
   5.04934229200797        4.40868032392161        6.37978218342032     
   3.46821940960832        6.83690108214324        5.80070163347686     
   1.11693756478508        2.95609990217453       8.665665640960622E-002
  0.956858546205740       0.604438237806275        1.70031082690612     
   7.16438228600090        2.98085502696077        2.42791026150612     
   5.81126373496926        2.42077798300388       0.224374561158077     
   5.71146826583067       0.505434332617219        2.39137565840951     
   3.42234804247418        2.27369240986545        1.63202707882543     
   1.70318727199103        6.30281245258852       0.181233717931690     
   1.55396214047251        4.40346740074841        2.47877320053641     
   7.34611577518137        6.32792053371163        1.91509790180802     
   5.16846933483642        7.15727484855134       0.264312455610253     
   4.94245282039008        4.77481617683487        1.84781446474024     
   3.21979592199249        6.83732485802236        2.41311524737548     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.630346578888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.232970188172208      -4.550745377317302E-002  0.148945162295571     
 -0.339944963739341       -1.44977771385019       0.532982049773509     
 -0.102487281865238      -1.364624003442184E-002 -0.302473749638851     
 -0.357309525925797       0.452900947007046      -0.209304318007379     
 -0.195401481709935       4.351470030868435E-002  0.400194481747704     
 -0.114367834821223      -0.572551982771381       0.322108502896934     
  7.110990726452907E-002 -0.242370468818113       0.118912882785849     
   1.05324885045865        1.23776153937672      -0.878005277880299     
 -0.293554902055490       0.195916985154580       0.305703620307046     
 -0.299379310303971      -0.304561603673333       0.424091559220980     
   1.20998500097298       0.510324548132071       0.510412896547477     
 -0.608427985331660      -0.156757275358449       -1.13011100412413     
  -1.13607071784751      -0.284339163622567      -0.460810555210057     
  0.272459438547719       0.691225702295516       0.297494232199276     
 -0.686371105080906      -0.492652494059605       0.364369588798392     
 -0.442645990406170        1.16157364182746      -0.345378169947140     
  2.688376527653142E-002 -0.186107133571168       0.698858478188232     
 -0.110446396498472      -0.690426483588907      -0.251964306130327     
  0.705649086947402       8.816520688872642E-002 -0.222014624611481     
  0.396763450374926       0.875987786053917      -0.740485308817859     
 -0.260682747760914      -0.236895611286623       0.299044151856149     
 -0.223164415202037       9.432365078161342E-002 -0.382380520843826     
  0.447505504837005      -0.439617672214218       0.839820515924750     
 -0.606673926852717       0.684068418069821       0.896776128422175     
  0.242658352599749      -8.203152258579843E-002  0.378672852836513     
 -0.626135861027529      -0.306563503249264       0.398091171772666     
 -0.151450906168941       0.447222309636289      -0.303394598433781     
 -3.817532067562221E-002  0.618686238971156      -0.462757702662367     
 -0.404675966586277       2.278792998484664E-002  0.368986303596368     
  0.312347539783618      -9.507121985732964E-003 -0.296813161000753     
  0.178314070759304      -6.448300374411785E-002  0.247495351064573     
  0.211005905561225      -0.537497521109639      -0.862597414398320     
 -0.768460058676564      -0.872830595695445      -0.357006727799044     
  0.241913939074401      -0.637840591085812       0.370446523228532     
 -0.279404415162126       5.179887965640323E-002 -0.230417654153265     
  0.450615802048161       0.127171586867908      -0.401168216371302     
   1.16033208396246       0.102002604666072      -0.893618791286574     
  0.135656398051390      -8.099588628623313E-003  0.342554029892905     
  0.231447156265496      -0.571525038877034      -2.746040898644015E-002
  0.480721460364305       0.774633718547972       0.485550630152474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.5035964615138       -18.8568008079599        6.52577804897463     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.76979095774874       -25.0508205037569       -1.72241635979737     
**************************************************
     Configuration num.    250
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.879079149203013E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01439994127345       0.110961646740618       4.145593732148178E-003
  5.220420650406114E-002   8.19199929952969       0.183495055042929     
 -3.640807992959404E-002 -4.162134718286203E-002   7.74576466711773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44710846427576       0.785684470246150        3.97188840452630     
   3.58279981193638       0.724411518174324        3.90048461892617     
   7.58045728393176        4.76118605155653        4.05238844606810     
   7.23175842092693       0.312096275973011       0.122221428699968     
   3.56185171524498        4.84370884124923        4.02282456401433     
   3.06798308894252       0.276694141363686        7.72450603195004     
   7.13199898366178        4.51935436488399       0.241013672559756     
   3.08349636409023        4.24587269166604       0.256181226213914     
   1.32455970514332        2.47865546930804        5.88486013641046     
   5.35992176092370        2.55978944999854        5.98591608458412     
   1.24239976020837        6.52932043304048        5.93635854213144     
   5.35146612778763        6.64178093222167        6.14965459811253     
   1.37393092561124        2.52536819398718        2.08948292912702     
   5.30838920543830        2.54877212567471        2.05681389362421     
   1.34898913093539        6.62027214879129        2.10120925518454     
   5.36156727309013        6.63439219371806        2.19963441064998     
   1.56278659710363        2.04862406398582        3.98865841340034     
  0.972245848742033       0.393509160312485        6.24964399535682     
   7.39674379311330        2.89166496735357        5.62895788305996     
   4.77654322017910        2.70249398510600        4.05849941000486     
   5.64753618514619       0.715153513141172        5.58743856236976     
   3.23496579987928        2.14320443059155        6.30991033823673     
  0.835894720041824        6.92711911517321        4.02369419798251     
   1.68075979426257        4.59088400079119        5.39907484483082     
   7.22967392451189        6.34195633952715        6.31137647454647     
   5.65660891991886        6.30803373236039        4.12429824928081     
   5.03371119706600        4.41283991936288        6.41648364731464     
   3.49224768680518        6.88280702824801        5.81047907360778     
   1.09305169285820        2.94909090471526       7.993803079074374E-002
  0.999280944812092       0.616918221075362        1.70293596476260     
   7.17984126536518        2.96968937348440        2.42200755335776     
   5.84915338248278        2.40641862041603       0.220104985225585     
   5.67304659136622       0.524043862830737        2.36487240198105     
   3.40676434595279        2.28490926454971        1.67828241980348     
   1.71519073712346        6.28599498277020       0.177968336906375     
   1.60588358296118        4.41251144580382        2.46692766551099     
   7.34551902089239        6.30124982456994        1.92272529614093     
   5.15486772299414        7.15917620754727       0.285905220965779     
   4.96682140928202        4.76122759353822        1.82225785874657     
   3.19309919724513        6.83939386953169        2.40401251915481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.703752795613     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.958365822493427E-003 -2.589624553134656E-003  8.033464035336405E-002
 -0.304377470200915       -1.17906261774800       0.597089451235684     
 -0.208988578558147       0.229484782554917      -0.246021545085995     
 -0.357896556140806       0.529207235843682      -0.136158668297683     
 -7.534454839851600E-002 -2.815484444752751E-002  0.375511566387591     
 -0.206854917328342      -0.416930651185797       0.247711853188425     
 -8.996944302646322E-002 -0.200203027883560      -7.932832960391015E-002
   1.11788004474239        1.16874422637583      -0.985102485062561     
 -0.233744559754878       8.728060691277895E-002  0.524749471625343     
 -0.323015692672959       0.154051985528504       0.307481673028148     
   1.03957259450302       0.567761738777194       0.441338612584086     
 -0.269551122642061      -0.277633748948894       -1.21429554108364     
  -1.11292268125057      -0.431078155828900      -0.189365078794413     
  0.505887283332186       0.641848888217969       0.351936202416842     
  -1.00758342384530      -0.413275044472203       0.553753744962445     
 -0.202969192660500       0.882241037196748      -0.117560710354036     
  6.572450425743476E-002 -0.165872148849984      -9.628197915258823E-003
  3.982052845120104E-002 -0.922041798450763      -0.274408772332165     
  0.519839246840233       0.144600948727997      -0.237992624173817     
  0.370015909008984       0.864849827292166      -0.717357691997240     
 -7.167975702517010E-002 -0.739761451348452       0.330280854527823     
 -0.329556841375242       0.125293695745139      -0.258034058674956     
  0.506226644029984      -0.477261613643521       0.522533543462539     
 -0.577397676331212       0.547156900785721        1.01681364839910     
  0.184773356474255      -0.123773441355054       0.662385967756931     
 -0.613087360238415      -0.228817365909619       0.148165091817864     
 -0.104980690936109       0.378599531880031      -0.342397149629671     
 -0.428646640793726       0.588245186656978      -0.448394884600116     
 -0.183849409032028       0.134309146638237       0.294951775096281     
  0.135451377566687      -0.114387215769189      -0.243113816071169     
  0.193975422911631      -2.958006035240174E-002  0.336796695828515     
 -2.177054428556742E-002 -0.527749418231887      -0.666848396456828     
 -0.496797469000827       -1.00974632173823      -3.678347162276445E-002
  0.319416581898662      -0.630944089467413       0.102544438357185     
 -0.369009383215409       0.161094732286700      -0.294610518174562     
  0.173204616977914       4.233029333241564E-002 -0.334663881733472     
   1.24661207111377       0.289123923394353      -0.812458253836938     
  0.242679694729317       5.779520859039396E-002  6.552933818145076E-002
  9.759101491343790E-002 -0.434653383661989       0.137019949545140     
  0.845734689106118       0.721509455947078       0.543513690989849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.8153065844020       -20.3813137628484        1.12561006574501     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.92065918132606       -25.2974493620317       -3.14742494126121     
**************************************************
     Configuration num.    251
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.881364092188436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02281952189579       0.110850771019107       2.902122436208917E-002
  5.227361781648351E-002   8.19460576065673       0.172236215988373     
 -3.646714900974903E-002 -4.168887435533342E-002   7.75833152576180     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46511035531017       0.791278252946537        4.00443454247588     
   3.57966826283995       0.705597605619690        3.90997956333952     
   7.59224753517676        4.73809501568341        4.05897550624559     
   7.24691834702285       0.315881836652519       0.141938697413173     
   3.58300819082975        4.84483609268444        4.04149481324924     
   3.06942058020231       0.275649310701784        7.75872131234533     
   7.14364300526435        4.52011801788128       0.255718921346878     
   3.08459839274555        4.25666028310945       0.284972713120218     
   1.31770157480489        2.51214017031078        5.90435260069620     
   5.34424949785741        2.55735730186057        6.02484791677692     
   1.26614771452904        6.55060549424822        5.94385712695129     
   5.33561351763660        6.65757864604386        6.16023060128686     
   1.36190342636662        2.53740662020983        2.09476369325189     
   5.30354217179175        2.57699938542374        2.05661222553809     
   1.34561998992244        6.59221889470854        2.08910086434290     
   5.33050416366273        6.67216822818144        2.18127361808080     
   1.54042755064831        2.06463255499050        4.09568215378517     
  0.913590636856225       0.383222015148982        6.27830813161329     
   7.44340645225942        2.92425128722409        5.62672359540513     
   4.79780205548830        2.76062302412944        4.03574228477104     
   5.61345198449391       0.748236174570306        5.57770027050234     
   3.23152925015517        2.15105354782385        6.32045253989883     
  0.858686271901326        6.94155989510813        4.05498539018073     
   1.65193122932071        4.69318455979994        5.39517306180748     
   7.25010933707000        6.37126000654579        6.28657417064455     
   5.59351344898987        6.28346822004841        4.15785542559400     
   5.00405978429170        4.43570925383586        6.45790729933638     
   3.50253044697685        6.99085463230030        5.80150494818378     
   1.03986668275478        2.94364632790548       7.950427819248460E-002
   1.07086508913647       0.629252128835380        1.69869540182547     
   7.21606021232949        2.95222820902134        2.42852032742915     
   5.90702397062343        2.35883100999009       0.171165033937339     
   5.58376052924468       0.516586151782792        2.31753302563526     
   3.40012231712621        2.28119657151259        1.76271090403809     
   1.71170992019516        6.26463872653304       0.165312118867156     
   1.70496851896288        4.42698566209115        2.42934002875025     
   7.40037337745808        6.27930341944643        1.88996349004349     
   5.14321210334615        7.16264249236143       0.308514319917894     
   5.00923408020116        4.71119766208124        1.77623929789608     
   3.19959385840175        6.88521252366082        2.41405188172390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.934874085135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182661839773289      -2.937827920849341E-002  0.207691180534660     
 -0.307478605817861      -0.681997420983887       0.621115905552292     
 -0.302857972946775       0.654486428528195       5.405846997345497E-002
 -0.302760228724955       0.442088730753238      -0.187325696489892     
 -0.138497157453706      -8.496982161061342E-002  0.391345624957386     
 -0.270348228809121      -0.147078438270075       0.153706817226050     
 -0.255576928903854      -6.875336225690699E-002 -0.560333622246882     
   1.05471543960220       0.916651503217861       -1.13191035690229     
 -0.102409482588601      -5.405365318310986E-002   1.04464184760499     
 -0.335985306006711       0.667246203778748      -0.185438071022977     
  0.575516843785201       0.697033134817993       0.377324131931331     
  0.307297950644897      -0.310015935695529       -1.04108765748089     
 -0.691429057590019      -0.593715689850103       3.187508468564321E-003
  0.704633015534758       0.277139761235753       0.270377571893421     
 -0.564251394624213      -9.145538736772206E-002  0.761972115790367     
  0.189116427421248       0.187551272981989       0.275387649609792     
  0.181482167981567      -0.214973617210968       -1.39333238573899     
  0.297511087068717      -0.978028126191552      -0.302977348133799     
 -4.816156934713326E-002  0.141239355129519      -0.224542128266603     
  0.414849882085404       0.486303852260231      -0.319646585207903     
  0.252222822711054       -1.03445770443170       0.186560850524158     
 -0.429673396122075       0.175425668209930       7.352646533828998E-003
  0.318414400623829      -0.311867219241577      -0.204693755711854     
 -0.262563746934191       7.789035605946375E-002  0.932674397720165     
 -0.333792777133056      -0.201197435064847       0.839194801958917     
 -0.217867110863698      -9.648730446794347E-002 -0.463220773694311     
 -1.952401771392909E-002  0.153544133604497      -0.345358742437824     
 -0.684639313659682       0.333426055243707      -0.213905037009361     
  0.264459123824552       0.224276134905788       0.266176408642745     
 -0.211314837647734      -0.184413221756285      -3.395023527623009E-002
  0.140792706260848      -9.911907388667328E-002  0.290801506342725     
 -0.365048056722145      -0.262997364329702       0.167008033046415     
  9.267208073029583E-002 -0.802090744311043       0.440813789000160     
  0.193619529755113      -0.437732539692800      -0.424041416907361     
 -0.199664745402742       0.285142119529940      -0.172476115154047     
 -0.351051765876295      -5.835385395876025E-002 -5.034766558548813E-002
  0.720715590666080       0.518461050706520      -0.276109923142111     
  0.297054789896272       3.061150802921973E-002 -0.476314693206680     
  4.175275681144047E-003  9.199923307061353E-002  0.350534821285586     
  0.547360429183843       0.366512713166999       0.358607552320891     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.67218073669797       -24.3728433976545       -3.81947575153455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.26221237062814       -23.9674628155385       -6.81326240484846     
**************************************************
     Configuration num.    252
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.881364092188436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02696320047756       0.111191963513212       4.041221076704704E-002
  5.231558927259505E-002   8.19424664409328       0.162741689221851     
 -3.649440381805482E-002 -4.172003177536484E-002   7.76412994555204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.47350088873957       0.793995349653740        4.01825617921677     
   3.57742103569453       0.694208112385570        3.91516026918194     
   7.59758233259775        4.72828862141202        4.05978441909145     
   7.25304594425273       0.319774540922875       0.151054459777788     
   3.59289267155963        4.84502284251939        4.04868793180159     
   3.06845913857058       0.274402500309776        7.77470039666349     
   7.14834802601027        4.51996962093936       0.259018528231020     
   3.08692590216568        4.26351994616960       0.294279032628253     
   1.31430850940537        2.52752537500883        5.91740072059275     
   5.33283001234827        2.56046782831530        6.03994218702292     
   1.28204184366699        6.56399218005512        5.94814138201854     
   5.33108808011514        6.66146846674221        6.15454057353498     
   1.35136265511486        2.53988721989246        2.09491438825883     
   5.30763192778917        2.59140818224586        2.05772615196106     
   1.33984999622680        6.57745072149455        2.08564624950271     
   5.31706459773419        6.69073926039589        2.17002658826668     
   1.53263170613623        2.06971095426684        4.12601608229270     
  0.893376421912540       0.357533629111968        6.29032645803241     
   7.46559110875074        2.94693890467526        5.62233034138455     
   4.81849561386298        2.79885596617390        4.01847648159514     
   5.60009580769635       0.743610543267160        5.57587773334258     
   3.22184074835713        2.15885196225991        6.32507354108031     
  0.879951797218409        6.94096524232181        4.06112525728224     
   1.63558825836574        4.74198765370279        5.40932480618302     
   7.26098595568675        6.37733950148628        6.29192319386044     
   5.55531369537296        6.26630129516898        4.16323653750815     
   4.98792751993091        4.44877089656030        6.47051704261963     
   3.48555841066519        7.05133524858947        5.78764504799625     
   1.01680873768011        2.94415317729597       7.795371612642102E-002
   1.10205865495297       0.629170470201882        1.69462591217660     
   7.23885852340744        2.94259472012126        2.43587387629471     
   5.92591865034163        2.33081376394769       0.144539989649178     
   5.54247277433770       0.498996998783459        2.30187217808052     
   3.40492117441784        2.27037340292205        1.79646303630487     
   1.70278082426838        6.25939063156035       0.153021156502737     
   1.74745138166754        4.42862459602284        2.40706042148964     
   7.44415979593192        6.27664125283548        1.86307234946285     
   5.14314340999403        7.16664344322444       0.305892872900090     
   5.02915829031164        4.68487537608419        1.75455250366605     
   3.21835204924093        6.91692643715460        2.42410368175713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.964622481646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.166782943515949      -6.915732922316822E-002  0.308483808817332     
 -0.343147845994384      -0.458382541095635       0.567872850963898     
 -0.302243244066299       0.825620846568822       0.219161032817665     
 -0.252709499807296       0.307326929429440      -0.220946732538651     
 -0.320628973687981      -9.577763649617246E-002  0.391298282437827     
 -0.256609880724194      -4.305695075156675E-002  0.150586021007565     
 -0.295899046472999       1.321202431508663E-002 -0.771259141967169     
  0.988457639147831       0.788436097369090       -1.17320416188307     
 -3.444569446185571E-002 -0.130284307122123        1.07021976866485     
 -0.286827689564970       0.614084318237775      -0.445571372400255     
  0.296455617924915       0.767978534653180       0.338245072748105     
  0.333047142102094      -0.203774051405944      -0.894714004533612     
 -0.359986473495454      -0.674107024371271      -1.927199841699727E-002
  0.653447397774718       1.008323709930668E-002  0.242629162375342     
 -4.632129592862431E-002  0.143247992053588       0.741865192589179     
  0.302409409460848      -0.116046324987964       0.351285686643031     
  0.214187605920426      -0.233215553113886       -1.71109637631470     
  0.363253054510231      -0.772875408282755      -0.351029587895278     
 -0.316324392090872       7.364596389164495E-002 -0.164987000149978     
  0.446833406012057       0.227391821964799      -3.933123663722109E-002
  0.361272764292960      -0.816080477312553       0.108724963698798     
 -0.380108989070086       0.200572631853470       9.807677800685673E-002
  0.123694956869373      -0.177508618267014      -0.456187741501424     
 -4.424685644635687E-002 -0.281058556750743       0.759487409617264     
 -0.581715641214602      -0.223437629038210       0.742436501385373     
  8.022603105710707E-002 -2.104467015201399E-002 -0.604791528159946     
  2.699619416652742E-002  4.636998808851741E-002 -0.354745407748779     
 -0.466610322631050       7.556584245604051E-002 -3.614588331010997E-002
  0.415862583203276       0.203620440815516       0.309401390928637     
 -0.387094967794627      -0.148789753737924       5.025496271661589E-002
  6.402838950086585E-002 -0.139823637489761       0.218269509446211     
 -0.465051951248843      -5.936607480225028E-002  0.491937424495291     
  0.381421128865004      -0.569217530429455       0.591453090907673     
  8.430206796020749E-002 -0.286637367081565      -0.636193287489886     
 -2.291992255022006E-002  0.289940565403943       1.796936175062739E-002
 -0.560244166536154      -4.733094467977454E-002  0.128428988252326     
  0.286907051323722       0.542310541596080       1.074723170690279E-002
  0.292638140399744      -4.000195149797405E-002 -0.632302172066954     
 -4.942631954451684E-003  0.376161229410628       0.404935603109438     
  0.165876090768023       0.105650432341942       0.199375482123424     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.752293588889564       -24.4303674262397       -3.66856548550032     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.64095277585726       -22.9717061360771       -8.89159892042369     
**************************************************
     Configuration num.    253
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.881364092188436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03056081630026       0.111435056780527       5.206378445463671E-002
  5.236001846301236E-002   8.19292825789581       0.151388656597935     
 -3.651991927772803E-002 -4.174920078951951E-002   7.76955832149995     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48116923267237       0.796296941045695        4.03192532805356     
   3.57463128953718       0.681138151630866        3.92116908264751     
   7.60174804812823        4.71972613465414        4.06039245517986     
   7.25784477501213       0.324601031741919       0.160753154574454     
   3.60216354667485        4.84445501332669        4.05451811386943     
   3.06698142372639       0.273184567904768        7.79025202964327     
   7.15241703391103        4.51865121541889       0.260351130019439     
   3.09018629372118        4.27175540561974       0.301938095066829     
   1.31186345687949        2.54158605760953        5.93361465288590     
   5.31959319400287        2.56712939038728        6.05261440011620     
   1.29875301031678        6.58057998091572        5.95192471371423     
   5.32907528690044        6.66311936269125        6.14358454720007     
   1.33844880952854        2.53966812246603        2.09453678966801     
   5.31325521720979        2.60456627017148        2.05911316149321     
   1.33397748755622        6.56270227417494        2.08310448609434     
   5.30419796935833        6.70837676072153        2.15884092254403     
   1.53173844193940        2.06869494248562        4.13325661116653     
  0.878942220495530       0.319136572980843        6.29873713345763     
   7.48309499352914        2.97099538612598        5.61675226932638     
   4.84466718857080        2.83675745666686        4.00051668292828     
   5.59139807178281       0.727786179036627        5.57652605505617     
   3.20608563457278        2.17066690395161        6.32978463354146     
  0.903587205210066        6.94006349745271        4.06220735706388     
   1.62076820307287        4.78158381987908        5.43063444377636     
   7.26495012898671        6.38213475275090        6.30672062141163     
   5.51791367128225        6.24976594566773        4.15849844470407     
   4.97168501618595        4.46463754356423        6.47522184647238     
   3.46046974206376        7.11247628863090        5.77253266070413     
  0.997428684923928        2.94637989869434       7.528283009495225E-002
   1.12611242306030       0.623630929032537        1.68986521090222     
   7.26165619921068        2.93151407330086        2.44489938345574     
   5.93764663368222        2.30172630238778       0.122239914256233     
   5.50695026915829       0.473868547431198        2.29066020957564     
   3.40912498544858        2.25364109967030        1.82037072377656     
   1.69251921750261        6.25905385395296       0.137119597514805     
   1.78176031179828        4.42916185477689        2.38415881881052     
   7.49047788304176        6.28102525111367        1.83106359066147     
   5.14486200566556        7.16927976470261       0.290576300999505     
   5.04792911199626        4.66341497876066        1.73572986121605     
   3.23782369070635        6.94782352251562        2.43532822719668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.898849735153     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.119929121659644      -0.127917193978665       0.387884580947560     
 -0.385161564375366      -0.242143049379087       0.479425313602008     
 -0.274411378135449       0.979439034067322       0.366744291998059     
 -0.210553532245091       0.105628685793103      -0.250188618846378     
 -0.574063530263281      -0.114206887625406       0.390102727259665     
 -0.213146286566570       2.754377729260720E-002  0.160881610024090     
 -0.321225531889945       0.140527346654557      -0.938762579481911     
  0.904726494853941       0.686009301988825       -1.21982704076572     
  1.817481435458055E-002 -0.225525708821046       0.733628073095545     
 -0.218587208836460       0.382661614866393      -0.685222634608249     
  1.587211782591095E-002  0.729923772567483       0.277832174686097     
  0.249415097747431      -3.794779926313426E-002 -0.741495823839379     
  4.392931664219880E-003 -0.765597176819680      -7.516785745873553E-002
  0.541948891186180      -0.278473657542002       0.215988783419677     
  0.499703048513916       0.410736484541630       0.662478214562505     
  0.373263293528450      -0.398434039665543       0.294028928108182     
  0.154884312563563      -0.166392147366299       -1.56283342256403     
  0.390938196542918      -0.353740316890352      -0.391216693341379     
 -0.492150208174365      -3.347256403143545E-002 -6.890299973038737E-002
  0.467571844313003      -1.569462562348826E-002  0.247117603451308     
  0.424656878397096      -0.421039131862111       4.925364748023618E-002
 -0.259783395960188       0.223313904096323       0.171322699388897     
 -9.915965122072437E-002 -7.865077486304277E-002 -0.650051269567836     
  0.162478194304935      -0.673962384235919       0.538638249678361     
 -0.709590383531609      -0.265675550949339       0.563298606668618     
  0.404670392217262       6.317368306532115E-002 -0.627347389363035     
  7.698990524538273E-002 -8.466366066336575E-002 -0.355007924419893     
 -0.172096424839181      -0.250190086600743       0.144017623544185     
  0.516898384625266       0.143284304908163       0.355621874566715     
 -0.553088560186939      -7.294687226459085E-002  0.104869312081610     
 -4.750891466635334E-002 -0.161230599455136       0.136431725881672     
 -0.560154197892915       0.201490837748686       0.717955302077777     
  0.659771965903669      -0.272999198882567       0.694062954345053     
  3.904094157971732E-002 -0.101222832861758      -0.802346138654794     
  0.188708710547613       0.254500309498044       0.259637218165835     
 -0.733846894087843      -2.085935849725167E-002  0.311428275022126     
 -0.195788658001961       0.484280889675645       0.279350505376876     
  0.263422270926787      -0.115757959193203      -0.603051733731530     
 -1.821341765211756E-002  0.633667662028617       0.417147390623295     
 -0.199983152190453      -0.180992614334137       2.208457404893110E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.312564613922613       -22.3802831660983       -2.99082588003971     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.10464295407826       -21.8337445893234       -11.1533648737093     
**************************************************
     Configuration num.    254
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.881364092188436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03372854640294       0.111689419631067       6.302754294753739E-002
  5.240929426981591E-002   8.19115952937026       0.138371624624721     
 -3.654339173993455E-002 -4.177603426990479E-002   7.77455205280246     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48818729100948       0.797764832502092        4.04572358963638     
   3.57120111821915       0.667736960780733        3.92712645948999     
   7.60498409251126        4.71270859422190        4.05957925425819     
   7.26176254852019       0.329336327305889       0.170578648278963     
   3.61058505741055        4.84324133847303        4.05879363322536     
   3.10185227828036       0.314259776637824       3.078760983218604E-002
   7.15578473642230        4.51717312780835       0.258823098848956     
   3.09512125271482        4.28047921760018       0.307464965302580     
   1.31038702289694        2.55462151586537        5.95122371692045     
   5.30442403581599        2.57593446895984        6.06006287413428     
   1.31670587550570        6.60031507197897        5.95511409712263     
   5.32759997933338        6.66417442697285        6.12719462134773     
   1.32452295692992        2.53579750041885        2.09252962025455     
   5.31996911843205        2.61658959833771        2.05996200050047     
   1.33119159590425        6.54973573705246        2.08043758722647     
   5.29307928866925        6.72473710500189        2.14740028496674     
   1.53613302157503        2.06228256917529        4.12058425318029     
  0.871451070673132       0.272308148622384        6.29979339649901     
   7.49333117189019        2.99657387645929        5.60872458616240     
   4.87778968196764        2.87248771675316        3.98979338151394     
   5.58902194656528       0.705420971488989        5.57761454752486     
   3.18557552852698        2.18625175644147        6.33567827711174     
  0.924027573654153        6.93936001976043        4.05634258661752     
   1.60992190300752        4.80983843374684        5.45766100181556     
   7.25651885664452        6.38428818266525        6.32874788429550     
   5.48579959466636        6.23523246934266        4.14480774645787     
   4.95474595905099        4.47889070547255        6.47328111623938     
   3.43236616508459        7.16845868389738        5.75674724153640     
  0.986334010096684        2.95069210184512       7.414951217650617E-002
   1.14103564021652       0.616031841208028        1.68432742247736     
   7.28323350421513        2.91661651741478        2.45327606393890     
   5.94215675126495        2.27582250432208       0.107227296846398     
   5.48144003024305       0.445618904003789        2.28937706455251     
   3.41269003173527        2.23391852454146        1.83261014886992     
   1.68501626119957        6.26256124484500       0.119028513069959     
   1.80650931229469        4.42804217876454        2.36316432137346     
   7.53248291469144        6.29424712645848        1.80021782630289     
   5.15251214711018        7.16739635236159       0.264291110523219     
   5.06531279376629        4.65047920854687        1.72048730107926     
   3.25836450069117        6.97430199795419        2.44705329402419     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.743604344527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.606133468230827E-002 -0.191709850995879       0.416187637075563     
 -0.404414691930621      -2.045112686872390E-002  0.365984263985380     
 -0.232264516342843        1.11239920579546       0.472499146132314     
 -0.186214873375340      -0.122216438800698      -0.281185165161832     
 -0.849545955376950      -0.155517616734449       0.383544977013870     
 -0.131937639988026       6.494005631137366E-002  0.174942774310888     
 -0.342633089737270       0.307736400699775       -1.04658882340704     
  0.814425072432418       0.614386890897785       -1.26279703019187     
  1.003659190493477E-002 -0.282882092654729       0.153651537563996     
 -0.110666040637435       9.106678869261935E-002 -0.834758682010731     
 -0.236226221164261       0.458948571346891       0.138334063748558     
  0.157444495728851       0.127626937048098      -0.576522965230034     
  0.365383473400603      -0.822941611939198      -0.125564898298163     
  0.419802612455483      -0.551329808309928       0.201998411816356     
  0.968638582388128       0.664885540293955       0.567571182838431     
  0.437627546263799      -0.703089494976527       0.153882754636853     
  3.749812517839406E-002 -3.316970735747433E-002  -1.08898599088589     
  0.341090483857684       0.294566391284476      -0.349292810834361     
 -0.523832392691547      -0.191180612811939       9.042615991231552E-002
  0.431798652160466      -0.221007469138490       0.450066044791884     
  0.431229264271947       8.824252495055120E-003  1.773599751275155E-002
 -8.087720921246927E-002  0.202804009879450       0.224732434493422     
 -0.286502134354711      -4.098649422671920E-002 -0.740602494023864     
  0.322711081742367       -1.00957984796828       0.301504303748033     
 -0.668755868595344      -0.312905677594716       0.338400127365837     
  0.704808034449312       0.151882869943508      -0.543257143922979     
  0.124970227306164      -0.188876287838562      -0.348257971780296     
  0.117698344264786      -0.576063007684277       0.308886579667410     
  0.536441323525088       5.304596009025522E-002  0.373400247818519     
 -0.666337413397533      -1.122355174043810E-003  0.115327021677053     
 -0.183192268283835      -0.138683646255248       5.528317118133059E-002
 -0.643951810688034       0.460089019026820       0.802224037682593     
  0.888851969727305       5.522339531296347E-002  0.718871877269002     
  5.903543852746025E-002  8.355149728490165E-002 -0.887376267567116     
  0.395807159593861       0.209833707720966       0.523814269067959     
 -0.862927198349439       6.741987413119255E-003  0.475015122923619     
 -0.665816274064470       0.350706182000524       0.464372353259452     
  0.164909932446752      -0.132967217894072      -0.414609861960410     
 -3.099252312971186E-002  0.827731295131550       0.403974409982882     
 -0.534059460320654      -0.440151203805224      -0.163980020605198     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.660165038307427       -18.7149795755479       -2.64337646731984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.59322146778358       -20.5474547657828       -13.3719152715826     
**************************************************
     Configuration num.    255
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.881364092188436E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03680355085593       0.112532208699654       7.303112879563005E-002
  5.246403845289323E-002   8.18864240329880       0.123143546701534     
 -3.656492002920519E-002 -4.180064519172465E-002   7.77913216423089     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49530178647367       0.798664217867308        4.05844283080177     
   3.56692999430943       0.655155482748738        3.93287672619192     
   7.60769132902252        4.70808047726244        4.05703294864045     
   7.26496020581864       0.334484461539650       0.179513227901410     
   3.61756775280781        4.84193382543041        4.06144765849701     
   3.10007453243607       0.314355645555896       4.060909366708008E-002
   7.15837950023406        4.51673423753597       0.253943024310693     
   3.10157020358664        4.29064811581319       0.309755665522558     
   1.31032927506812        2.56802172622359        5.96909021808970     
   5.28937167010343        2.58576597049097        6.06119256356854     
   1.33363094698160        6.62134098942767        5.95661145282611     
   5.32604461150164        6.66458504536318        6.10586444316473     
   1.31177585153301        2.52797010066888        2.08787571495521     
   5.32872308142336        2.62592786560782        2.05836418740439     
   1.33307672958893        6.54021116819616        2.07685528058394     
   5.28382064343415        6.73804263367084        2.13499397930245     
   1.54409843966398        2.05480570795204        4.09240001725761     
  0.869128572700836       0.227317613120628        6.29510902686919     
   7.49378266568021        3.02345434427587        5.60140228882506     
   4.91637687428289        2.90386899428410        3.98758768043808     
   5.59316370203223       0.682965117696164        5.57623973449958     
   3.16431055921439        2.20514854871915        6.34209060269727     
  0.939537828905027        6.93946108467277        4.04189680558868     
   1.60115613450446        4.82321993226741        5.48575363200349     
   7.23677478678919        6.38119537255811        6.35226887817210     
   5.46290562692388        6.22188166426303        4.12279745406585     
   4.93758770587879        4.48941709164143        6.46646563718278     
   3.40782251245942        7.21367779867297        5.74474681626418     
  0.981561784452851        2.95573193780907       7.331409584971393E-002
   1.14703850999402       0.609889609771771        1.67848419409284     
   7.30250111743522        2.90171034218476        2.45931623939506     
   5.93476037263250        2.25742688524675       0.100301820050350     
   5.46867811963667       0.420924031326480        2.29833318653390     
   3.41434714924117        2.21471761589812        1.83099015025011     
   1.64781758069075        6.22814483519841        7.88054130820781     
   1.81879214007189        4.42608856879162        2.34721029419584     
   7.56363511642367        6.31434885285417        1.77219321154708     
   5.16286130465862        7.16192314064287       0.226683556035435     
   5.08366426220832        4.64918321025948        1.70985556423218     
   3.27382199108299        6.99375348358162        2.45765704683186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.551169582592     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.065543998687293E-002 -0.231350129070251       0.390485999657969     
 -0.382339387668173       0.212651870851305       0.247828054315605     
 -0.191259539134156        1.20696804750274       0.518521851516514     
 -0.201865786135675      -0.323373574339685      -0.305555364567018     
  -1.09857183873460      -0.240747455194850       0.366870042307125     
 -2.304702409902053E-002  9.690273539774492E-002  0.185395294352728     
 -0.364046050465976       0.482241489632322       -1.09518901462764     
  0.728447228495544       0.547172122895456       -1.26883487728214     
 -0.105169165027902      -0.270872842669725      -0.495694882651643     
  2.281659268257659E-002 -0.165816501684135      -0.892859906190962     
 -0.398886278739823      -0.166768641600413      -0.116105942300908     
  9.261166684798383E-002  0.256631823517765      -0.419578987614336     
  0.682108367394502      -0.792535844088695      -0.164295625577048     
  0.280516679325126      -0.744606250306021       0.218265075295985     
   1.22140536469892       0.850615336535151       0.463020112398601     
  0.526109583025525       -1.01485088852726      -4.469419727544494E-002
 -0.100062187104502       0.104676042498992      -0.499686459746882     
  0.196051544249331        1.11882479073360      -0.217174247839500     
 -0.398536646642617      -0.389729748128166       0.288843128471439     
  0.328411060753891      -0.365527396032797       0.526667970646141     
  0.394870650174394       0.361296671121759       8.019299863387981E-003
  0.116254117082021       0.133505946914855       0.253192363651380     
 -0.409665137778613      -5.924027741571777E-002 -0.705708117548613     
  0.435304227699056       -1.16588992730620       9.902158392674883E-002
 -0.499403607394737      -0.339038763079700       0.109075013721417     
  0.926847144497427       0.246242401003912      -0.354307766829146     
  0.154906355908946      -0.237575711792891      -0.340880425558651     
  0.364428028099268      -0.843567823274442       0.401954425490933     
  0.503280766267015      -4.138307569172857E-002  0.396796139574716     
 -0.726044377289162       3.681917269689623E-002  8.383037180710846E-002
 -0.323096414491660      -0.102943711635326      -2.484063283748834E-002
 -0.672323903865121       0.642430862933956       0.778985234404046     
   1.03549826573429       0.356146210142794       0.672863033551403     
  0.137927608790560       0.247375227799631      -0.875589773290663     
  0.551411963826653       0.173770797413429       0.765176445312534     
 -0.921218784868777       1.634102559130664E-002  0.577501127098712     
 -0.992257325078175       0.209707744064645       0.560877803322629     
  1.791726439439699E-002 -8.271740976015762E-002 -8.271535792618125E-002
 -7.513740237490660E-002  0.921669359866834       0.371420340983209     
 -0.757814726449577      -0.634827077815708      -0.340043054781874     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.49485508195104       -14.1227899018175       -2.53686729436611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.936739252609650       -18.9541972653344       -15.4734270812297     
**************************************************
     Configuration num.    256
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904945532423883E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03961866998280       0.112774329500228       8.159891161760405E-002
  5.251443128427361E-002   8.18528095058574       0.107675964210595     
 -3.659109187575305E-002 -4.183056458087487E-002   7.78470018552321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50276647528003       0.798430263214398        4.07069927951541     
   3.56126998827706       0.643567777757007        3.93907903230606     
   7.60984962350122        4.70485973025553        4.05356168189752     
   7.26754426136506       0.339107117671022       0.186588591340973     
   3.62181033761027        4.83867076459878        4.06418127667127     
   3.09871078147414       0.314990894740249       5.053095254339361E-002
   7.15981548800571        4.51675532303541       0.245830542290625     
   3.10906464750588        4.30085461246435       0.308887767628491     
   1.30764209366866        2.58073437640825        5.98458317794772     
   5.27453308616534        2.59365824395963        6.05601552997388     
   1.34958379367316        6.64149737196869        5.95878477040571     
   5.32634552826431        6.66403055275191        6.08229417096543     
   1.30105551115879        2.51678139544553        2.08210890791729     
   5.33853523510403        2.63093256658638        2.05376059518688     
   1.34176691060251        6.53455716942864        2.07514732493987     
   5.27499722144173        6.74526285031712        2.12024038002185     
   1.55229228803212        2.04726282594004        4.05674585949505     
  0.870881268557902       0.197662069432846        6.28800630198305     
   7.48711361341350        3.04563247483956        5.59763407977459     
   4.95937079361879        2.93174905366813        3.99431944833766     
   5.60459273680698       0.665041149854845        5.57335042711066     
   3.14456904219235        2.22391914704377        6.35259676148861     
  0.946490547794485        6.93860982717340        4.02128688533572     
   1.59895549132632        4.81727544305216        5.51145689877868     
   7.21092930750642        6.36962270553077        6.37480169197965     
   5.45234232462957        6.20863051238926        4.09815302779010     
   4.92236201037766        4.49724222377927        6.45726035768296     
   3.39161873019511        7.24415764908574        5.73831513374947     
  0.983304234075096        2.96107215858259       7.685317965038380E-002
   1.14437625434028       0.605198520827821        1.67354378511586     
   7.31918174828567        2.88604722264988        2.46246587424698     
   5.91367361752082        2.24743572776024       0.102787282970411     
   5.46873463226432       0.401964139759735        2.31495367092803     
   3.41512725320467        2.19902564406450        1.81405346787672     
   1.65712741175553        6.23791558209334        7.87311055576314     
   1.81956707890615        4.42322828395636        2.34006856937336     
   7.57827130354548        6.33487553485613        1.75095227863614     
   5.17197206128720        7.15385824592995       0.184646456833301     
   5.10313162503242        4.66367076053257        1.70789732365653     
   3.27733073103083        7.00191795598158        2.46549110760889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.440647122443     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.666453467375540E-002 -0.245629175637528       0.293720318613604     
 -0.306466194192924       0.417542470145656       0.129135348680174     
 -0.172385851588382        1.25618043804543       0.491664739745139     
 -0.269653244513889      -0.459641894752044      -0.292024889963250     
  -1.24982356719224      -0.333935987758657       0.336977232038095     
  8.989057392607910E-002  0.152662107916579       0.182928953065473     
 -0.378307571053548       0.625643183992113       -1.06675936385177     
  0.652302225256405       0.467056489567986       -1.22464806537411     
 -0.205049185087250      -0.190346990605735      -0.956864470810066     
  0.174656302587639      -0.322454365984968      -0.825116172198737     
 -0.438339444612647       -1.08966671405034      -0.447108200216441     
  1.800275056565873E-002  0.338098067214049      -0.278679036794472     
  0.919856008372265      -0.669318936133570      -0.210007382311143     
  0.149162094122003      -0.817435148896006       0.276269094549087     
   1.09645159110886       0.916492516417374       0.315920255809048     
  0.652885957784425       -1.27252895694797      -0.185474738250361     
 -0.194190407263398       0.200368529369183       1.547401219994222E-002
 -8.286113545985485E-003   1.89104408743435      -4.708522412712304E-002
 -0.211728000865501      -0.579372081464415       0.488906072794393     
  0.158979222947681      -0.477197975938032       0.478162765984163     
  0.306931869867207       0.589160399283417       1.865905702154764E-002
  0.289093627122455       3.417175420134191E-002  0.218352174707346     
 -0.441580807176555      -0.119707439601265      -0.518515010684898     
  0.460586870903681       -1.01815726370471      -1.054788664965067E-002
 -0.233294447816480      -0.322195185888035      -9.720201324307964E-002
   1.02894754864743       0.338203616354427      -0.113336793296595     
  0.162141933422467      -0.263877431914947      -0.328422587356026     
  0.552020486028388       -1.00627604640090       0.395328045596353     
  0.417913982796452      -0.120540869723139       0.381475906101848     
 -0.727663039144284       3.977727905966141E-002  2.327703297400013E-002
 -0.455224148260410      -5.870087563448784E-002 -8.999723853719162E-002
 -0.618780976952328       0.721778871754519       0.634734715861812     
   1.05637123831323       0.566419667565453       0.585630965518216     
  0.228776335998733       0.368260941036671      -0.743903724500507     
  0.611641463428849       0.166987532833777       0.914098638301099     
 -0.905170516926398       2.511500426045696E-003  0.602839199440348     
  -1.01917150203659       0.115149070210466       0.590301901599421     
 -0.140736582936012       1.861789085487666E-002  0.270798114571361     
 -0.159225227557374       0.863428829557970       0.305351298187602     
 -0.790282200298342      -0.720144169074281      -0.458876542769226     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.43714423610276       -11.1065407097204       -3.45762313301821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.264142257617896       -17.2657878239420       -17.5160564863298     
**************************************************
     Configuration num.    257
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904945532423883E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04205403847410       0.112865437185971       8.800244268285665E-002
  5.255775621197528E-002   8.18114075621387       9.264218056898926E-002
 -3.661451179280550E-002 -4.185733799217277E-002   7.78968273792264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51050667753199       0.797794738463108        4.08056433091922     
   3.55560186166472       0.631959997202227        3.94424116957978     
   7.61133350006328        4.70347146753430        4.04914590351714     
   7.26975665353839       0.343225476294206       0.191671973021179     
   3.62412612601446        4.83389862725249        4.06636619841051     
   3.09737705863737       0.316743294638079       6.000780000249840E-002
   7.16026348743836        4.51717569700611       0.234310294857414     
   3.11708941459554        4.31192060837515       0.304480788541524     
   1.30222703293098        2.59190297378545        5.99424183361733     
   5.26042536096975        2.59913752472236        6.04547747995622     
   1.36426611768110        6.65729215723925        5.95959174481296     
   5.32635794855878        6.66500668561042        6.05557723899167     
   1.29366047753170        2.50223341865132        2.07566223800329     
   5.34867950251412        2.63246364246717        2.04775655579248     
   1.35584500282968        6.53321664619373        2.07377881720431     
   5.26882686033529        6.74568881916941        2.10296477305531     
   1.55798318544371        2.04085282317864        4.02239678654808     
  0.871478838394323       0.194559167422877        6.27948384449149     
   7.47647929195426        3.05813175681046        5.59862182247541     
   5.00452496839788        2.95362174437977        4.00987013556223     
   5.62155279072495       0.654774844466154        5.56893697243446     
   3.13094592109453        2.24191037145548        6.36771570641662     
  0.947876694228564        6.93330244643195        3.99730859826270     
   1.60549446827528        4.79409598754221        5.53422883183902     
   7.18227582151693        6.34997403082639        6.39388710870462     
   5.45867148810755        6.19749841311577        4.07019091095933     
   4.90903930410976        4.50220089840996        6.44143610333790     
   3.38389073348204        7.25915046873433        5.73556001719970     
  0.988735666150894        2.96639710136242       8.687504836305686E-002
   1.13357746223556       0.599189495985559        1.66616887071488     
   7.33206370272580        2.86784798841507        2.46330110552049     
   5.88213519350441        2.24781736554111       0.112263083497263     
   5.48213068921956       0.392298073272735        2.33676599778682     
   3.41840386882120        2.18831755153849        1.78197324612688     
   1.67658281563560        6.25245273923023        7.87348698879919     
   1.80805303793078        4.41827863137049        2.34300312366053     
   7.57407797010453        6.35661563108795        1.73642602622993     
   5.17899628884523        7.14638169967227       0.144870946229469     
   5.12226246695698        4.69320430896755        1.71158259110485     
   3.26663868176635        6.99991034103198        2.46671946309130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.511101317250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184312398762365      -0.237005471784667       0.156466442022223     
 -0.195673805750236       0.581667414984679       1.233643794028438E-002
 -0.175570476913711        1.22654085929329       0.406496105736816     
 -0.394881482041014      -0.510503977508284      -0.237924806531734     
  -1.26722790943888      -0.410727303533810       0.290050193695725     
  0.195379667708705       0.245177503049592       0.170417299850882     
 -0.385632971702810       0.714794199965056      -0.962186308037849     
  0.576811683882571       0.347863275680818       -1.13196169944719     
 -0.224703890564743      -0.127768380196723       -1.12457805401385     
  0.347235420380682      -0.402500776834828      -0.649602297632011     
 -0.457878433044736       -1.83274753403673      -0.685440792304057     
 -2.272113385941354E-002  0.368194490120523      -0.113429769346704     
   1.06050359580949      -0.462542390370757      -0.265036729976528     
  4.282425924844232E-002 -0.813675198047674       0.361939592878091     
  0.608463410590064       0.869222463721772       0.139506473979696     
  0.812443317786777       -1.35105241430656      -0.238698947910935     
 -0.195600270480137       0.229277900427484       0.350189287955203     
 -0.129577861582156        2.20229674368179       3.740754237513826E-002
 -1.737553349773512E-002 -0.674435354266799       0.628709697536844     
 -6.560331366003798E-002 -0.520200679809642       0.304370407195165     
  0.166411103951033       0.688818049343746       4.837404854822816E-002
  0.362850726833544      -6.430693565870016E-002  0.108466129692628     
 -0.402410987029749      -0.193282267969973      -0.212706541454360     
  0.413233688295856      -0.628441316835489      -3.502613688264525E-002
  0.100017751470179      -0.262329234201196      -0.290159666525961     
  0.952588889936373       0.397519190967023       0.141991613951964     
  0.138913747623871      -0.258933564842939      -0.299927679469641     
  0.670873838831806       -1.06709885559897       0.281580805805485     
  0.321417468251497      -0.165041304257182       0.294896774547606     
 -0.656502062868627       3.428209161718297E-002 -1.644138263810095E-002
 -0.563726998382710       1.016093892330599E-002 -0.127739446105977     
 -0.483913494679969       0.708171872448400       0.397719627480877     
  0.930382632450156       0.616926408100765       0.483976806243953     
  0.275043842989801       0.446452170358752      -0.491239861217936     
  0.561907002036325       0.174096419780319       0.893859395280620     
 -0.805044565024966      -1.477355871743048E-002  0.553287932868998     
 -0.738641234819921       5.289484156364973E-002  0.569665169458060     
 -0.302429570839411       0.130851459760756       0.554723406225272     
 -0.272591649119761       0.642928859069288       0.220739282866882     
 -0.581269841367491      -0.697086583344415      -0.481329815980720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.47134431129091       -11.7811106462453       -5.47936922084179     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.908949607631972E-003  -15.7160528430865       -19.2576291503872     
**************************************************
     Configuration num.    258
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904945532423883E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04516343211214       0.112119016334899       9.281892900412922E-002
  5.259140403153628E-002   8.17678271226533       7.938011116155601E-002
 -3.664058411740028E-002 -4.188714360883584E-002   7.79522958606771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51848439407338       0.796183422338993        4.08955398122787     
   3.54985601680742       0.620864999328070        3.94873387238738     
   7.61271284300622        4.70386596850036        4.04524323837596     
   7.27159485880973       0.345325021528345       0.194656044969404     
   3.62416384625494        4.82711737808380        4.06912444072609     
   3.09684474236071       0.318765033299584       6.874002968901334E-002
   7.16037441952665        4.51837943491826       0.220373827376265     
   3.12618510951192        4.32300395156250       0.298530741556957     
   1.29444630355476        2.60110218700263        5.99819517026519     
   5.24791475054879        2.60109558597109        6.03288203170878     
   1.37618053813584        6.66535086120032        5.95979965448763     
   5.32616686446538        6.66745546492140        6.02916568089021     
   1.29143720726941        2.48507670878264        2.06813065359804     
   5.36002108251416        2.63034571063912        2.04194006401308     
   1.37279494515288        6.53667155194105        2.07288466037151     
   5.26632341475703        6.73800842288941        2.08479453299244     
   1.56073687048493        2.03713620919755        3.99614264417481     
  0.868804580187821       0.223021639412328        6.27286265991218     
   7.46604140406216        3.06128127930379        5.60507380125125     
   5.04973669612328        2.96640745960535        4.03112826196120     
   5.64248602335868       0.653401607923280        5.56703550987053     
   3.12441962376461        2.25673092637245        6.38729347382611     
  0.944975303047818        6.92616449329598        3.97361564526282     
   1.61956056960349        4.76035991319447        5.55444510297217     
   7.15928190487074        6.32466373862386        6.40824367416573     
   5.47627503594777        6.19274435338246        4.04531540288234     
   4.89685888451223        4.50525869165600        6.42171314637111     
   3.38704747701362        7.25790874918744        5.73846527484572     
  0.996957848165952        2.97097578727398       0.103673286913261     
   1.11496924441763       0.594752336038057        1.65663143463510     
   7.33925924608431        2.84949175564033        2.46241856520943     
   5.84182867787749        2.25995415846286       0.124968563594810     
   5.51001468133060       0.391135213584037        2.36294180105502     
   3.42658274275283        2.18338128307709        1.74187586154653     
   1.74024692208391        6.31392520696884       8.975868859664286E-002
   1.78502181755166        4.41128342732238        2.35709246982937     
   7.55551292866463        6.38051166170641        1.72958557338171     
   5.14500891636899        7.09943551893472        7.90855527937307     
   5.13921707483843        4.73304077228007        1.71707671423966     
   3.24925178983527        6.98881836642349        2.46160968432577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.734613806839     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.306508305379449      -0.193837582326444      -2.686287876228937E-003
 -5.570992045894944E-002  0.675192246225367      -7.823430895459513E-002
 -0.198091999149193        1.11167086524028       0.282262384322989     
 -0.556585404162188      -0.465811331547261      -0.148827358982487     
  -1.14861205143606      -0.460799646108288       0.234807680653723     
  0.275255615972474       0.373900864667228       0.128972245467210     
 -0.374246040136771       0.719106832826899      -0.793470395806636     
  0.499546358210974       0.189003782158355       -1.02176335003309     
 -0.142794648233507      -0.149024532648450       -1.01981861402721     
  0.501517137206217      -0.408963411939537      -0.395119039720598     
 -0.545746532392935       -1.94620542698001      -0.712649329349855     
 -2.820203102861726E-004  0.349420808654246       9.441575363794710E-002
   1.05485328924180      -0.166745185171835      -0.278615610758495     
 -4.465338504389051E-002 -0.777340173514402       0.483344843335700     
 -9.324778895794847E-002  0.729634917968212      -3.753022105328579E-002
   1.01259781771515       -1.12941921651334      -0.181426556032319     
 -0.113896358194993       0.199397735316292       0.509500144231858     
 -5.695840464757678E-002   1.78155302962627      -2.770401654712483E-002
  0.155395116938729      -0.655271454583812       0.700948005572049     
 -0.327971432761364      -0.480015560378681       4.171160333370687E-002
 -1.644589056546508E-002  0.682974120487472       9.788196405786605E-002
  0.328607288588661      -0.137232515206375      -6.338405785884303E-002
 -0.299744751469352      -0.273218529697907       0.169686729212326     
  0.318549107233475      -0.134009329295194      -5.322463960635800E-003
  0.411566472435167      -0.165247363477717      -0.455912341138862     
  0.744038635493055       0.384989639441022       0.358323071984726     
  9.917790117515823E-002 -0.245994812661480      -0.261830833567619     
  0.666030483152687       -1.02594958028565       7.579308483296464E-002
  0.221698530943988      -0.148326865147398       0.117309829372601     
 -0.505893179181974      -3.235400448312997E-003 -2.130197574789768E-002
 -0.618675844978703       0.100279468441189      -0.144668837847227     
 -0.258162723539856       0.612827078159285       0.111552783088492     
  0.665742946882474       0.498079370263582       0.364447993876550     
  0.268146820008906       0.486515990596487      -0.161791614185807     
  0.420377419906154       0.170469265029004       0.681860727922998     
 -0.633164434248005      -1.828187550714655E-002  0.443944769338215     
 -0.302192702862606      -1.864311113691864E-002  0.491951612647301     
 -0.413893836959429       0.214776999376746       0.706565317466569     
 -0.396173367166424       0.281310182723491       0.135333030011694     
 -0.209672168251585      -0.569109479503384      -0.394754944896675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.657188039561322       -16.7690070477090       -8.64482894341207     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.682085672766434       -14.7383851021701       -20.2959176467386     
**************************************************
     Configuration num.    259
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904945532423883E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84216735872976      -2.218733234646080E-002 -9.814695993273219E-003
  5.307010114152609E-002   8.05512265123727      -0.192118810045277     
 -3.750423872403703E-002 -4.287446478357094E-002   7.97897081474342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18620890419733       0.737039729421245        3.70687647934266     
   3.15487258511082       0.653101096444374        3.78211553321952     
   7.21936126927112        4.67291282739560        3.77859208558648     
   6.90352179398715       0.315442798844758        7.73736593448024     
   3.19265832997376        4.79182581828000        3.56623781938947     
   2.83671746557840       0.425697267983791        7.64523838668815     
   6.71519809186080        4.38944055410244        7.64323310181523     
   2.94282417056333        4.44697511720960        7.62690979099558     
   1.14117020461400        2.61222834394686        5.70231595505857     
   5.07729719820210        2.47364486363386        5.59264182812752     
   1.19496328072770        6.56214942311538        5.58933558590863     
   5.11298603136140        6.58036064658586        5.53723914191640     
   1.11708947603693        2.69036984922952        1.68780425770486     
   5.05728424380449        2.57173732402961        1.68596491972680     
   1.10710147725992        6.70805758735279        1.50907597548898     
   5.07299924712430        6.63313543409328        1.52819047809416     
   1.36716070069082        2.26187412520770        3.83354751138618     
  0.836857052189617       0.405871367631871        6.00163741307089     
   6.94325769455886        2.80279088424929        5.26764817340738     
   4.56540301977938        2.84070364350085        3.52872936305717     
   5.49334888254944       0.679916613808764        5.33289877324130     
   3.14232716765955        2.13840056457740        5.93697331375914     
  0.652767488198111        6.83580084538097        3.48946615078871     
   1.47900408842732        4.66163147728481        5.39739036345255     
   7.10203875820386        6.25286897731571        6.08320626589330     
   5.21521749593438        6.00153160929405        3.73058339939912     
   4.72290462346765        4.43684243530265        5.95306759307618     
   3.10994732856354        6.99551260299002        5.14304639795520     
  0.856869602220676        2.82559114551847        7.61670400065143     
  0.876511670371106       0.687859636342524        1.45953234014495     
   6.99266079498100        2.92723680007653        2.08616220377018     
   5.42523302200633        2.24701396959207        7.75381996948458     
   5.45434048194626       0.518653445116570        2.07969571962366     
   3.12755466667763        2.33997971687831        1.21596406302147     
   1.64027586281477        6.45743825568740        7.66620462696345     
   1.42643088451178        4.54116826165512        1.96833177402753     
   7.03067070949773        6.28528755985408        1.10852088224016     
   4.79244875981219        7.00094659630262        7.42348862481003     
   4.67646138755482        4.74705566333041        1.20102833508720     
   3.09139890926399        6.85859966251644        1.97645395116911     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.862872377504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.669228068077640E-002  0.451198624134325      -0.127416580462913     
  0.409745830394961       0.653364275431675      -0.690540415070319     
 -0.250708782445893      -0.177439570279827      -0.840295356406748     
 -0.415214372339335       0.394262182727735      -0.270867094182251     
  0.104402381965679      -0.380824646164340       0.204116341062320     
  0.696554078143425       0.968787286505436       0.345707371167898     
  0.140373816804161      -0.358324609182794      -0.125036796185692     
  8.440775535842519E-002 -0.694118812863991      -0.222941344808704     
 -4.472340313222645E-003 -0.761739849093601       7.170077231379640E-002
 -0.852138157929408        1.44711620855145       0.654724712738774     
 -0.469697849399985       0.638151328766915       3.627748610164080E-002
 -0.506567126715823      -4.251088711182932E-002  0.836063121544460     
  0.425226793636227       -1.14616138726659      -2.529586509532720E-002
 -0.394431870450843      -0.216120141676194      -0.257865359290903     
  0.474252622519026      -0.981160783778467        1.33562589349396     
 -7.306801078171445E-002  0.304696107637765       0.389149297650661     
  2.004783459643706E-002  1.778273359287532E-002 -0.216272498052106     
 -2.058992037684722E-002  0.307599654023235       0.135867778944882     
   1.43462494244586       0.709035513862861       0.302933994546277     
  4.942596501736266E-002 -0.161857956977739      -0.124047013135836     
 -0.661190062150897       -1.50134894163357       6.265874787952047E-003
 -0.781572053337195       2.298599722469635E-002  0.128614015340452     
  0.348723281331168      -0.359325438746602      -0.572975096622361     
 -0.100989215126732       7.653619061071844E-002 -0.253598201796914     
 -0.838709717292480      -0.261193297600217      -0.823006614719675     
   1.08609495253982       0.633972989265995      -0.354616776159508     
  0.280139686196507      -0.143916031816037       0.299617450490535     
  0.538571904215128      -0.571030167510533       0.454697605632641     
 -0.243756381626504       0.550994129107409      -0.896952771526452     
 -0.145395719729067       0.431995130567746       5.885939434081153E-002
 -0.303183060898522       0.220480993908597      -8.106138935553490E-002
  0.374188850322143       8.614969796047067E-002  0.400824150588213     
 -0.618931697102884      -0.909950078437826      -0.209378688696114     
  1.855794454236829E-002  9.440577128911330E-002  0.374334592060713     
 -0.409593288085691      -0.342491118561306       0.124918733967943     
 -0.243570088246525       0.258934492606646      -0.253930300790575     
  0.301056335980381       0.379709228224508       0.297423233578998     
  6.115270747237588E-002  0.131558628351194      -0.463747641955879     
  0.759010772807495      -0.197189965162165       0.326112205889333     
 -0.162488552132593       0.420232442254003       5.603567234226348E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.56134294106905        9.57201945343849        10.8659435360603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.35465988800128        4.33322550245108        11.1945804186667     
**************************************************
     Configuration num.    260
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904945532423883E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83803907817099      -1.925470234550896E-002  3.407765164363981E-003
  5.303825373519989E-002   8.05592617006900      -0.184177276527401     
 -3.749145685174742E-002 -4.285985267699581E-002   7.97625149049040     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18657532687600       0.739500362815568        3.72008147112435     
   3.15322710027351       0.651169484133144        3.79376841966954     
   7.20753917018345        4.67893772040998        3.78875325935248     
   6.89800655742564       0.319063688065583        7.74941629172412     
   3.18311279593302        4.79561003838254        3.57772248867125     
   2.83049091158199       0.433591434579103        7.64690070256360     
   6.70697768138612        4.39665213059270        7.64877436511320     
   2.94303005311695        4.45421687078728        7.62212727748379     
   1.14087994050971        2.61266159298997        5.69898812347830     
   5.07055088408689        2.47273341900554        5.59399712281684     
   1.19628785006642        6.56649133744684        5.60265671851824     
   5.09936113339666        6.57412843196390        5.54758700523261     
   1.11855287368048        2.68364444850890        1.69463974163735     
   5.05137133140862        2.57745973366303        1.69535447186471     
   1.10706646381942        6.71247735511134        1.51583527199474     
   5.08364758429561        6.63212411934133        1.55321944939820     
   1.32585644604452        2.25104492948490        3.84083383436115     
  0.835254188775559       0.401229470663759        5.97968267556963     
   6.98027083724606        2.84906469894434        5.28381353461271     
   4.53153527325412        2.85593762479255        3.55138781691583     
   5.52264828150571       0.652848904473783        5.36153288097431     
   3.11286912053292        2.15123647780075        5.90590870047646     
  0.658871347790100        6.81845671663415        3.49039091973284     
   1.46801593504628        4.65397472066115        5.36905989720308     
   7.07947612411442        6.25838556180237        6.07990226426535     
   5.21980863381858        5.98816405496187        3.75880259929758     
   4.71999406664924        4.39754178591020        5.96211374959124     
   3.09665035260552        6.99855245164983        5.12815616636171     
  0.890153891554151        2.82866420761010        7.62225479154971     
  0.861178379394514       0.696744105984360        1.44808694980065     
   6.97642716186393        2.92615427511744        2.11126715810606     
   5.43647136779382        2.25465082914984        7.77149539646232     
   5.44710283995890       0.511989708756451        2.06305433562262     
   3.12488668614564        2.34380950306326        1.22698839068409     
   1.63280463958790        6.45456172281389        7.70322375517091     
   1.44380024159490        4.51563735745209        1.98322891851850     
   7.01379849330356        6.25763844133545        1.08965984758062     
   4.77983953652436        7.00021895343530        7.46191536906742     
   4.69838722667746        4.74015514670331        1.22692941353183     
   3.07355890986512        6.85689667204725        1.97568703546985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.890694081922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.124191034471064E-002  0.383025177658277      -0.188424210015644     
  0.252908995819981       0.791664852973901      -0.939300025853459     
 -7.025361136511808E-002 -0.206043293117421      -0.878363392803282     
 -0.525191952267930       0.328563128874763      -0.351101750924554     
  3.325177068919268E-002 -0.363306574502952       7.778083685371177E-002
  0.702283943821645       0.982992116012356       0.424002970613640     
  0.239147325106848      -0.537957079806598      -0.190366165749770     
  0.126063521682084      -0.734077293383042       6.951181335442844E-002
 -0.105618839519311      -0.673354723686986       0.127504116383579     
 -0.429685957792887        1.21433137916048       0.649339108407369     
 -0.688709687115182       0.376253442829691      -0.140544480236336     
 -0.336480413752279       0.100051743060665        1.10587608892873     
  0.314633345719665       -1.07321544195201      -3.961600014087899E-002
 -0.408790985445538      -0.157651146117284      -8.101474282881481E-002
  0.322718071826632       -1.07456366226634        1.56572097648677     
 -0.293198696155404       0.175731876047517       0.264059256105337     
  0.288430081666690      -0.109254252869537      -0.448682941237425     
  1.163976390406289E-002  0.336911518264669       0.300443538613782     
  0.760978100810187       0.291057472532144       0.480596600774835     
  0.285404416373810      -0.444868136026887      -0.244594685114994     
 -0.855477397970987      -0.905495158285818       1.640481853949829E-002
 -0.536186546116512      -0.169990522850917       0.334270231271893     
  0.232898490135803      -0.166933911916343      -0.652326100634407     
 -7.088727267739032E-003  0.341920021641368       4.289291809059725E-002
 -0.701814434889934      -0.269847058584589      -0.735413847997681     
  0.923481724513136       0.764762277232906      -0.491374176843167     
  0.214653146915984       0.174599524205620       0.320222347248509     
  0.699661460443749      -0.696980403249420       0.736760451670427     
 -0.313799328563346       0.561838439233779      -0.933319103325731     
 -8.373970054650710E-002  0.327445334214669       0.108539466413090     
 -0.227476596172245       0.159279717551458      -0.126905790843365     
  0.253784594485518       1.868962983012004E-002  0.184297364354582     
 -0.495527957140878      -0.852993621371701       3.392050257566148E-002
  0.106422768749910      -1.704081726501530E-002  0.284532029820457     
 -0.342445848115595      -0.305251260540300      -0.481401646602336     
 -0.340789958202934       0.392906540647074      -0.329913228649318     
  0.568189501692421       0.687398466143144       0.612049716380524     
 -5.284377098428432E-002  5.695449077433934E-002 -0.880961852227021     
  0.506324659294321      -0.154403688831860       0.182472006441183     
  6.703568034715374E-002  0.476801488860656       0.182453532282110     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8458504495491        11.8020767297483        14.3918728937143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.46372620298320        3.32271068469209        8.67887779874528     
**************************************************
     Configuration num.    261
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.920001539949149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83411446960618      -1.688699763943288E-002  1.688186013149755E-002
  5.301047240418136E-002   8.05687256244005      -0.176908900402324     
 -3.748308189331696E-002 -4.285027850951993E-002   7.97446973057309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18619416647404       0.741888289425539        3.73332803364934     
   3.15131540835454       0.650999962480640        3.80485352706921     
   7.19550914725099        4.68463868485228        3.79850048893736     
   6.89210948245271       0.321623044262264        7.76205770064638     
   3.17448922730310        4.79822476668684        3.58939802521471     
   2.82558158375423       0.442029268166335        7.65029445550413     
   6.69935440349251        4.40246680345804        7.65453889260538     
   2.94375996038638        4.46023615323100        7.61735728507844     
   1.14116607101895        2.61124607844814        5.69747641603908     
   5.06253826674809        2.47688872581615        5.59830143712411     
   1.19413939691922        6.57261991902157        5.61571007079870     
   5.08323738517753        6.56681833684268        5.56392687818387     
   1.12071445165625        2.67144161106930        1.70103147991312     
   5.04373186766434        2.58170856255071        1.70356312836837     
   1.10866188547431        6.71190075444463        1.52851575420130     
   5.09297050483021        6.63201298083377        1.57898216501557     
   1.29266660312241        2.24104722439611        3.83978860316585     
  0.835341763042958       0.401337909972227        5.96393458748275     
   7.02410745508150        2.89964313218791        5.30948848069087     
   4.50341835392220        2.86159765320432        3.56986249128864     
   5.53825556277279       0.612053683077652        5.39080543957648     
   3.08428744044753        2.16329598991632        5.87857462735828     
  0.668231975550949        6.80003967187096        3.48516858254356     
   1.45691755082462        4.65393161939717        5.34149259318812     
   7.05206376693691        6.26022381208443        6.06524484193151     
   5.24010915893710        5.98184844827072        3.77761872209143     
   4.72103196120635        4.36035039764595        5.97787642228553     
   3.08804839956222        6.98917051428164        5.12542236595156     
  0.917813192275449        2.84002771515412        7.62090101942831     
  0.847017262430019       0.710724427375783        1.43736141581613     
   6.95805345164919        2.92447130686573        2.13401890922213     
   5.45081362554063        2.26203410015038        7.79170369917601     
   5.43338242567271       0.492441414547950        2.04640285056867     
   3.12056482883623        2.34797188025659        1.24405458157186     
   1.62142969333138        6.44881657289997        7.73110257013894     
   1.45715550354361        4.49627603927921        1.99453821225077     
   7.00167496327207        6.24240741450561        1.08036974332748     
   4.76764272806027        6.99861181284167        7.48756503362868     
   4.72538256590295        4.73292553145145        1.25296591400489     
   3.06052916381611        6.86183474318323        1.97875525541732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.905490955956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.118642410352381       0.270157850893809      -0.212756005285558     
  0.147030690132104       0.819506842733088       -1.08523332797200     
  0.137959484764920      -0.214848893838431      -0.928785219672852     
 -0.621413238931286       0.232732677329680      -0.416264395052545     
  2.284509706118453E-002 -0.294848146024236      -6.558438644592486E-002
  0.689107675356669       0.923633537956208       0.507986335979812     
  0.377405587891201      -0.643515321986945      -0.213039494101293     
  0.106523530750112      -0.733101701415901       0.367812738788118     
 -0.190741219932477      -0.519497061100739       8.591820739799083E-002
 -3.699725131280711E-002  0.748049711060825       0.632110041754803     
 -0.839312177901213       0.110065680750973      -0.310642040712151     
 -0.126311251991703       0.213457738949442        1.08236753481318     
  0.193611714947651      -0.826107738157853      -6.128661848314586E-002
 -0.367240054366671      -0.113845497150905       8.680843246255343E-002
  0.186937550290906       -1.09150521840123        1.63125408666921     
 -0.451677549165954      -1.961678741526130E-002  0.140133108890206     
  0.499137642820543      -0.220262879384492      -0.565359863893760     
  2.993184776875884E-002  0.344115726087721       0.407487738486091     
  8.117418531817523E-002 -0.159854214073343       0.615309689899171     
  0.485442502307180      -0.651842771708453      -0.243102537204158     
 -0.972381031019442      -0.125625993758615      -3.465896423166066E-002
 -0.290825360685999      -0.315139289048829       0.536863611414782     
  0.129351240177679       8.024475286115679E-002 -0.618066410131489     
  0.111148702047714       0.490100267370389       0.304377472578616     
 -0.536017310897439      -0.271468414630152      -0.553836736126693     
  0.561260947665535       0.843329403364779      -0.482750289471674     
  0.130136453872461       0.492772192217916       0.275871294028651     
  0.802595078648734      -0.714940548836223       0.873972698020913     
 -0.338037498723369       0.538687050890656      -0.844420201317923     
 -2.727623344169944E-002  0.129555121559557       0.138838878231607     
 -0.140943046522394       5.278825958633901E-002 -0.158100170478698     
  0.114978761217243      -6.214734581690048E-002 -7.336596633328821E-002
 -0.343301093375681      -0.639421865209699       0.266993858569921     
  0.199664294687939      -0.137765192848025       0.148237647721480     
 -0.244161982300178      -0.235977202256557      -0.938393462296165     
 -0.390406679777841       0.431783656074238      -0.383968968466666     
  0.771373174001443       0.923991503500142       0.817767085564288     
 -0.159250385661732      -1.720835008653431E-002  -1.05270504936493     
  0.218419696634074      -8.260203051069763E-002  3.765932228350091E-002
  0.230429534819640       0.477299502711951       0.264962721151876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4077307619269        13.7422530368145        16.9591717368458     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.35893410556018        2.95248698810582        6.11834967489846     
**************************************************
     Configuration num.    262
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.920001539949149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83237270354164       5.700717318326189E-002  0.209723099249835     
  5.248085687170819E-002   8.11351991754753       1.524841073654578E-002
 -3.739247085032358E-002 -4.274669288552618E-002   7.95519236641938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02127227076895       0.843120943441616        3.94700642293234     
   3.24222953455254       0.640545394103630        3.75707447769777     
   7.10913095932387        4.79553799736069        3.73516519096240     
   6.74919269503497       0.373450986130135        7.93178092467682     
   3.16924319846345        4.77590284495252        3.75470522839317     
   2.85524374976036       0.508180319740243        7.81338092402164     
   6.80074932513702        4.59092728724692        7.81152200931955     
   2.93568158144369        4.52222076355459        7.79027654009008     
   1.00976594223200        2.53794662686163        5.70231024798828     
   4.93852826929588        2.62054633239302        5.81730357071030     
   1.08655471109934        6.77269047746774        5.76423048907752     
   5.00481536768856        6.75354463640353        5.86464609946083     
   1.09939680465208        2.57982787404163        1.79630790272024     
   4.97263358739815        2.73953705552019        1.78877976633350     
   1.08718481598874        6.76175110799007        1.79096425501079     
   5.00065352089035        6.61049683889730        1.86248637193067     
   1.25818461427317        2.10555084162921        3.86170960866255     
  0.788651198268977       0.478508136994320        6.11701814739101     
   6.89772911549263        2.98888825287747        5.55792643210950     
   4.54563919556984        2.82881104121781        3.82137833256704     
   5.17755490285248       0.582422268137125        5.51054111149873     
   3.03557376537350        2.47305433261627        6.19595772217825     
  0.494829550448401        6.96289360864450        3.65328458670618     
   1.40600739673221        4.81980253960764        5.30082496725902     
   6.97021254735890        6.53799606009820        6.21272545032859     
   5.24656047674859        6.27651458817694        3.99927005128555     
   4.75698350123798        4.83389968470986        6.30484492886690     
   2.97432610231085        7.02829816391741        5.48187237866928     
  0.757740086399720        2.97849550298508        7.56270608186020     
  0.783987423757846       0.692338659721934        1.39169095005963     
   6.94413736070392        2.86341855171587        2.25875962955561     
   5.35890347340301        2.35179086985722        7.83509539696540     
   5.24535013867977       0.349609112000405        2.16901053448990     
   3.04024246954627        2.49523200843273        1.44464372944089     
   1.41917005597000        6.40419491237160        7.88809014186813     
   1.32094781598941        4.57794143286611        2.11138000598775     
   6.89563257995394        6.44088602333895        1.47564952326743     
   4.64848717640699        7.18687807851472        7.70736502932469     
   4.76160750853131        4.70850127624743        1.45115005610948     
   3.01891184818554        6.96479533152327        2.21461496736673     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.710863253567     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375030612246788      -0.137331799068168      -0.434565298448907     
 -8.646393447852371E-002  0.103524985922951       0.502365038024216     
  0.451443735820084       0.165290944359381        1.31012199725729     
  0.244228131773963       0.376241203244031      -6.232860312541102E-002
 -0.667004695086541       0.403445989037560       0.772623665835883     
 -0.667154407357452       0.536203768289724      -0.619093103020450     
  0.234592689607492      -0.299937313802835      -0.679545002941852     
 -0.925585818363476      -0.236270345412719      -0.577045581816928     
  0.496163552233579       0.901134025323892       0.918909737746336     
  0.349224827927357       0.630493912314947       0.564046374708184     
 -0.176360206058570       -1.76529046129979      -0.625327353488522     
 -0.361654618014770      -0.570356775006448      -0.232188883528486     
 -0.515270088249138       0.804331806837179      -0.541429220400170     
  0.472445650874479       -1.29403410375106       0.548240275379677     
 -0.650905908668088      -0.560232377269718      -5.533964391259882E-002
 -0.169128613569796       0.747929247757029      -1.941697509177563E-002
  0.486500557974692      -6.034255463271133E-002 -2.241532510349459E-002
 -0.157090751955477        1.22051215254050       0.194195468765355     
 -0.216168074949794      -9.589080901789948E-002 -0.461063876927250     
  0.216095234659414      -1.323179597357141E-002 -9.981846859568611E-002
  1.147034848518705E-002 -0.334645547140746      -0.261780471280227     
 -0.214734161340409      -0.367200992144816      -0.205461796041804     
  0.642526840643529      -0.144543286205549      -0.911273253889699     
 -0.413289398376134      -0.378555326654796       0.162117221785947     
 -0.356946070580316      -0.200749067352296       0.584124909823258     
 -0.326502374789597      -0.326380160366261      -0.136695151033806     
  3.595714958764198E-002 -0.227278261808004      -0.335960479374411     
  0.938123157935549       0.295398791635455      -0.275955964640358     
  0.137294428979979       0.249222521883135      -9.255277931106698E-003
  0.291996003923634      -0.473482352975804       0.112158127739906     
 -0.396767981018260       0.220784292269816      -3.973186111434857E-002
 -8.617142296406084E-002  7.054548959660038E-002 -0.225218103142953     
 -0.137019476497350        1.23956759363902       0.241530081076880     
  0.185686645044357      -0.552327253913991       4.951851950610759E-002
  0.259834097389690       0.110010601910928       0.136243778933802     
  7.440395144613972E-003  5.531386064112223E-002  0.110986564783018     
  0.713021436435915      -0.366288890710786       0.178045324479760     
  0.475437253600761      -0.408567807938828       9.089510808128026E-002
  4.403459362348405E-002  0.924921068703557       0.420376859808354     
  0.253970757151549      -0.262636212956280      -6.810512924207585E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5524954568185       -3.20522137339626       -1.51901103822559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6002494558610       -5.76903864942809       -13.6952807290828     
**************************************************
     Configuration num.    263
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.920001539949149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83586356521388       5.153539711901027E-002  0.205965928288017     
  5.243002392487062E-002   8.10839654527230       1.903109115157835E-002
 -3.738232444739975E-002 -4.273509362076443E-002   7.95303373434104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02007694370552       0.835951302403420        3.94864929691276     
   3.24222464058763       0.634850590669614        3.74902161552516     
   7.11552598867456        4.78415671139648        3.73366416620564     
   6.75778576865140       0.372687633239709        7.92364269690039     
   3.16713902618537        4.77350119378844        3.75644847223303     
   2.84923572318201       0.506800440297431        7.80553448065476     
   6.80463381095932        4.59018244523173        7.80377214027318     
   2.93081114677796        4.51357736717648        7.79446967116321     
   1.01369637872922        2.52715875731359        5.70638135727315     
   4.94454744425010        2.62532881330166        5.81440076189923     
   1.08866325906137        6.76996313572897        5.75667145152771     
   5.00375893810687        6.74052247896266        5.86439014650984     
   1.09305761965277        2.57284548756305        1.79673918924584     
   4.97773658529160        2.72649181919813        1.77466308462473     
   1.08484326109193        6.76218559098910        1.80570346385706     
   4.99112490342512        6.61055553314928        1.85666582904906     
   1.23965677908917        2.12184022676158        3.83480299989945     
  0.785440325912841       0.519382960102133        6.14268221522829     
   6.91373838980731        3.00658071080329        5.56760590650874     
   4.53453074190220        2.80831710760081        3.81159739682744     
   5.17730457073042       0.558316689859705        5.49255434054119     
   3.04331569599945        2.45366034268998        6.16651220177165     
  0.468251966692514        6.93258087276862        3.63572670827001     
   1.43050281243004        4.80829370072456        5.29418979261856     
   6.97408342259337        6.53506326941270        6.22285909676458     
   5.24304897360908        6.25916221927172        3.98912171419342     
   4.77350881753915        4.80881473656388        6.31130864684430     
   2.96384025534905        6.98392840746050        5.45573968448862     
  0.777258587857095        2.98021762702613        7.57455000053149     
  0.791299958023914       0.710569307462550        1.40325373351317     
   6.94283809176301        2.89064911283023        2.27692320852382     
   5.35170723305942        2.38172729219848        7.78962138122849     
   5.25453391536266       0.333548978131681        2.15462952184799     
   3.01278052705511        2.47041459632052        1.44056285357058     
   1.41336554290827        6.41712689785929        7.85571292514199     
   1.31866198788280        4.57012429443833        2.11199811421294     
   6.90675701462547        6.45458768414733        1.45400399593516     
   4.65916934808149        7.16650725257346        7.71160232970847     
   4.73682395148805        4.71794484831257        1.46246177121659     
   3.02079223856680        6.96699309080580        2.23410461368875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.722261019124     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.400749417417669      -0.108240250900521      -0.438451540775602     
 -7.423296568040542E-002  0.262506361561157       0.621764788132789     
  0.351362205478470       0.186386103119379        1.37913354473957     
  0.154113290364472       0.284896782449007      -8.916496018154245E-002
 -0.540804968031733       0.333257783028194       0.751425272442391     
 -0.597283439542378       0.456629064171993      -0.629660838500801     
  0.227545301311645      -0.228779340111891      -0.663101460126814     
 -0.904767689586775      -0.160868154897460      -0.699965974250484     
  0.531414285613160        1.09627828725835       0.707034767885691     
  0.325280633080298       0.577738224225748       0.365125789684327     
 -0.328465737136592       -1.56062896499973      -0.474257759657192     
 -0.327084932103729      -0.746867448187061      -0.317750295994411     
 -0.557998055263017        1.08928879175066      -0.530280634406845     
  0.230292061238768       -1.03904566756374       0.565566175272856     
 -0.632082482963183      -0.666498039733160      -0.595345291807422     
  9.730061257388557E-002  0.548397395702438      -2.364562078357512E-002
  0.502416424863152      -0.200255723202076       0.404535723700314     
 -5.027106189044965E-002  0.673768266787278      -9.203327529762537E-002
 -0.376774673212635      -0.201041043687270      -0.513107402079474     
  0.336325552035249      -4.179495759277608E-002  1.721726095230176E-002
  1.803143281936724E-002 -0.109189051903536      -0.209641176551538     
 -0.227295976662865      -0.364515526235388      -9.437920558089641E-002
  0.684411071182359       8.094092705490842E-002 -0.687406109696570     
 -0.617966418947597      -0.441041627746640       0.262358420706877     
 -0.143314102456316      -0.142166688626022       0.474587604537884     
 -0.289699425337797      -0.285644728898039      -0.123731581820125     
 -5.566150621687189E-002 -5.532691200124564E-002 -0.365869979333167     
  0.961731266681659       0.522386467707108      -0.255932656259756     
  8.904507831077599E-002  0.248707688788335      -0.107382493531924     
  0.159402855600770      -0.629143353893302       6.305871680697443E-002
 -0.386543503603789      -7.642702109372955E-002 -0.300011681470739     
 -1.502354867496122E-002 -0.133388900764169       0.129233911808847     
 -0.148877200819645        1.50401229829633       0.290520963021361     
  0.580232973049550      -0.508457549520774       2.361922820718553E-002
  0.354239617862921       9.441010610642900E-002  0.693999327364927     
  5.347084836627188E-002  1.314517268452819E-002  5.631232502267452E-003
  0.635868539739165      -0.432172023247484       0.248140587681580     
  0.275319388303803      -0.260112997935520       0.100249798430236     
  0.128735598171099       0.701112005766827       0.380860071957269     
 -1.510738322812317E-002 -0.294264849317471      -0.233980522391675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.4437618629855       -2.55749184850743       -2.02909981129141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.83858503710960       -4.96313492407664       -13.2655240370981     
**************************************************
     Configuration num.    264
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.920001539949149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84065335999422       4.518662539207360E-002  0.201589672210483     
  5.237348881973250E-002   8.10248654353321       2.294389219794404E-002
 -3.737600050673724E-002 -4.272786415604152E-002   7.95168832540362     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01873309596525       0.827958645405592        3.94872139962129     
   3.24252337194265       0.629078254895355        3.74190886581153     
   7.12306478655176        4.77105863924182        3.73414844104408     
   6.76761700249355       0.371896373822546        7.91524298164208     
   3.16579743250721        4.77184125480634        3.75986026305699     
   2.84201710816024       0.505486390213938        7.79796990316146     
   6.81043508833916        4.58728677340982        7.79547300807110     
   2.92447430860620        4.50295496022118        7.79818920493844     
   1.02130556665857        2.52228887588139        5.71335208144568     
   4.95183450739570        2.63196667537527        5.81258766701254     
   1.08845769615613        6.75917325909401        5.74748402135102     
   5.00196700087171        6.72329936502445        5.86241293026230     
   1.08483334735464        2.56908047022795        1.79352370301341     
   4.98371633583176        2.70768291152483        1.76232548045162     
   1.07935058537536        6.75913276442725        1.81798115528798     
   4.98321933390614        6.61327266109104        1.84897648213849     
   1.22685207285604        2.13400591217873        3.80952392726851     
  0.782146534703922       0.565159220615491        6.16625981025618     
   6.92303636970145        3.01957099888106        5.56782245664479     
   4.53131664664837        2.78904681758778        3.79528177050134     
   5.17800146453641       0.532437045790717        5.46762613867353     
   3.04968804788336        2.42662921083259        6.13449592210042     
  0.450990144337320        6.90534825519788        3.61362634870144     
   1.44258626744079        4.79519832697316        5.29185172819629     
   6.98245124338332        6.52561547769541        6.23901198814754     
   5.23749272879106        6.23665562371121        3.97873855447753     
   4.78899513490392        4.78081979139110        6.31393658116413     
   2.95980875847505        6.94799114089728        5.42615696161320     
  0.797692803482483        2.98641953850721        7.59180811649546     
  0.798774793163537       0.724160132261539        1.41557015730767     
   6.94069734090406        2.91648275230731        2.29110141557804     
   5.34440770916165        2.41102425304421        7.75171905171915     
   5.26112822581024       0.339718950786068        2.14307328000758     
   2.99283817173579        2.43823134340029        1.43540100117507     
   1.41248532605051        6.43008792163676        7.82650053939894     
   1.31851127013335        4.55362398238654        2.11338230054929     
   6.92698669905932        6.46036293215729        1.43720369283719     
   4.67330868994874        7.13996371895427        7.72019004151323     
   4.71450328588196        4.73808114037496        1.48075392545349     
   3.02728166566557        6.96196325471147        2.24995736271841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.727295098099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402898191877491      -4.364792223314915E-002 -0.462356409748241     
 -5.441740113508092E-002  0.443810104220524       0.680878708073617     
  0.227811287492544       0.184208540114510        1.41973289448977     
  7.775368459339423E-002  0.184305828351204      -9.961100400250349E-002
 -0.388747233528403       0.229200271922457       0.667056168103677     
 -0.498557230985962       0.345141662808588      -0.636145377582011     
  0.182526615648585      -0.156305873848135      -0.591522998309564     
 -0.805314748809562      -8.316534859099203E-002 -0.737376480185733     
  0.498092146109388        1.27678828276065       0.426004985890747     
  0.266725830922554       0.480357316205198       6.599445913552110E-002
 -0.375134457219276       -1.24704875494959      -0.317349047776389     
 -0.259769445935554      -0.855975874625859      -0.356299325752029     
 -0.533561136220474        1.26019172904288      -0.469076396371818     
  3.868611946397651E-002 -0.741135814023195       0.590520524001097     
 -0.494787180343017      -0.726129247458951       -1.08987034675196     
  0.368756910506635       0.499990372620764       2.501015180354818E-002
  0.481312944368831      -0.284528982965716       0.727645372761020     
  1.277969705710110E-002  8.311909252447398E-002 -0.331136834776927     
 -0.409308912832081      -0.292040789665208      -0.489790478893051     
  0.390088943069859      -1.679679300699023E-002  0.137382512860091     
  3.626865029314556E-002  8.644237880561717E-002 -9.216554170391927E-002
 -0.217472232229191      -0.314026869130934       2.642568953150463E-002
  0.665350002877832       0.275294956461257      -0.309034913667645     
 -0.746577323554617      -0.558645451591297       0.345460962484637     
 -2.500937544557245E-002 -6.170410552355564E-002  0.307686766181636     
 -0.214750338300906      -0.211406264213627      -0.108778130785309     
 -0.178192654196819       0.135595457846623      -0.390450700032283     
  0.870175353233263       0.629865798288394      -0.176451577550021     
  4.438866484741768E-002  0.228773920138818      -0.180504898317652     
  1.740933799050222E-002 -0.710862402448783      -4.712890435043159E-003
 -0.380768585865314      -0.360145507882401      -0.555753191557343     
  6.713549150088466E-002 -0.327278945059871       0.504214753062081     
 -0.138640410556612        1.48465866883313       0.276099057358985     
  0.878527819222382      -0.403012137730044      -1.173372290918827E-002
  0.448959604321765       5.371121704269527E-002   1.07839000144355     
  0.107228180092562       1.770986768955026E-002 -9.850643054015479E-002
  0.525208202847976      -0.422947850331147       0.317655698483438     
  9.491112250488047E-002 -8.644364534360972E-002  5.020793602441700E-002
  0.172522380525324       0.286082594241543       0.268401161487707     
 -0.346840387021848      -0.302574107355444      -0.373016170997640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5560152646929       -2.18909409430083       -2.37877950180926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.09516376096662       -4.09396260499278       -13.6086629269967     
**************************************************
     Configuration num.    265
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.920001539949149E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94514489208944       0.107285101669027      -0.225690372596396     
  5.038938067468014E-002   7.92370025416663       0.200005053228629     
 -3.783866146471040E-002 -4.325677346266734E-002   8.05011875368464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10050632911514       0.994092102152540        3.27458720800070     
   3.40520457701312       0.905809820054658        3.51361889871271     
   7.09935997934655        4.89607388501464        3.61686296525591     
   6.81718423730556       0.470137271397839        7.35898602360871     
   2.98967390645388        4.89266482141866        3.61660079530774     
   2.75968544292288       0.552995027443282        7.64333555884478     
   6.84329737519013        4.52368711254256        7.60642377871015     
   2.87454660905340        4.46524618669480        7.56677510726019     
   1.02134748597683        2.57821471562784        5.58299727847509     
   5.00369303919612        2.63663121272994        5.46196400119863     
   1.07638207079829        6.62650332661211        5.69418689810522     
   4.96123802407000        6.61489250668334        5.62045927809839     
   1.06727628001484        2.66487453790858        1.58488984782142     
   5.02781481439807        2.75554416717062        1.41812592495822     
   1.05030275589448        6.60193621916158        1.61693321734345     
   5.06076826455196        6.65638838994665        1.54231783098222     
   1.37447078417882        2.27033660262653        3.44098334057649     
  0.631240429283935       0.711363421309335        5.83388626297911     
   6.99938055782242        2.87411305282437        5.12816389749106     
   4.63118720295206        2.93236669808313        3.64360685038283     
   5.18407605084720       0.598949799439207        5.01355746879852     
   2.93603664912629        2.39615610941195        5.84301632789874     
  0.588452927058393        6.88837217468477        3.89140520664940     
   1.21818514347017        4.46106296168912        5.29407740489820     
   7.02514829765741        6.39390223718676        5.96040663529218     
   5.27736074908876        6.25106593513842        3.44345280062000     
   4.83343748081006        4.69861487431664        5.86285813761946     
   3.03758463725948        6.77832579597810        5.35388253804228     
  0.760484105369995        3.00391470723177        7.74258271781997     
  0.677112355114622       0.571453961777558        1.23628417897460     
   6.96813845982387        3.06015489487792        1.77939014387724     
   5.42106194940150        2.39197485221704        7.32555941304540     
   5.28321950251198       0.771629761592752        1.67062530925564     
   3.02441539250134        2.45529628441182        1.15143852073490     
   1.47057554639957        6.35346175871941        7.52669115926569     
   1.30645021036268        4.85373546304780        1.95476935400134     
   7.04753078734052        6.40241974287757        1.27306544733668     
   4.78463816474864        7.07625712589177        7.70146686659213     
   4.83390187924029        4.59465722053195        1.08429858749166     
   3.04533872848020        6.89282860730856        1.93385878306180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.713732118216     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.579843005071889      -0.234980758317951       0.612702508140016     
  -1.61761672315727      -0.949876692955995      -0.562916808143058     
  0.303051810420241      -0.557443209200407      -0.272592550761422     
  0.220840343591159       0.312397897320381      -0.311757086192453     
  0.681409752299731      -0.264256297905930       0.191018846918826     
  0.204312927686540       0.150681990149116      -0.543386477928573     
 -0.356489303535403       0.232861701458379      -0.590478285108763     
  0.402432273154023      -0.324318519545202      -0.375448155002114     
 -0.748872106695826      -0.125004912991670      -9.479898562432257E-002
  0.374373860299857       0.673049673084987        1.13689881173659     
 -0.919516697818978       0.143482007393737       2.529821557048348E-002
   1.06082081818914      -0.232804481132192       5.945987330574617E-004
 -0.341630977412278       4.877120939694769E-002  0.170405300681165     
  5.876424115184881E-002 -0.905429919896157       4.858019177590102E-003
 -0.177080900034933        1.59787720557494       0.597271025610192     
 -0.248229646584227      -0.145788536527194       0.308686259808091     
 -7.788767621438046E-002  3.937115646477170E-002 -0.429484325807262     
  0.547366516678123      -0.279200169817546       0.591711658376416     
 -0.173639278883388       0.433540752276427      -0.628907137645573     
 -0.206545253218176       0.416992805136774      -0.739357336698306     
  0.418148362951879       0.121446490692028       0.196232013021202     
  0.905485737738181      -0.400375852899959       0.583375172834048     
  0.206157472145054      -0.511176193194626      -0.394094889565672     
  0.500151727286133        1.00525712135183      -0.104940194601989     
 -0.358974421882291      -0.141498147604420      -3.533879580701293E-002
 -0.674852306382787       0.238658433323163      -0.336771020955322     
 -0.476625760088758      -7.137580333910759E-002  0.297769230260755     
 -0.273541245567148       0.252263749004743      -0.640140203169390     
  0.347753095553323       1.051606848555192E-003  0.538826902830051     
  0.184297722127374       0.262027533001380      -0.519580198039676     
  0.702193928520385       1.332312648056764E-002  6.777744473162860E-002
 -0.220464675291301      -1.792214062762504E-002  0.115249196285700     
 -0.150499313232374       0.853404559290480       0.388102281948174     
  9.869276471473913E-002 -2.718026519153632E-002  5.743370936664205E-002
  0.102585150269592       6.549257792648815E-002  0.798090362986981     
  0.320388858529633       -2.31971034249061       0.152376612520260     
 -0.517215956678408      -0.116482311278097      -0.551055781746699     
 -0.325084872538471      -0.150568601566541       0.562832403571879     
 -0.557150099454743       0.548088997651412      -0.201678343868241     
  0.219260162402498       0.328068556449250      -9.910841975294243E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.88275749879078        25.2435503510929       -11.0152782393576     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.47918531055434      -0.700270965676350        20.3706809450984     
**************************************************
     Configuration num.    266
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.947974485031772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95385942334922       0.102379608291259      -0.229219791938755     
  5.042259077461273E-002   7.92413887299776       0.193495869406533     
 -3.782467140573442E-002 -4.324078016934926E-002   8.04714238951728     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10400276261933       0.987276976639281        3.26558650811489     
   3.41265750326994       0.909111013059774        3.51376833324729     
   7.10641927534021        4.88912260618477        3.60687950441574     
   6.83358695454101       0.470857987024275        7.34501563200390     
   2.99576128939905        4.89495876500633        3.60339045123330     
   2.76267331148842       0.556527449466608        7.64139093548830     
   6.85867515278205        4.52148370326732        7.59752240899400     
   2.88348848620372        4.45945306397599        7.55866475241869     
   1.01740290040747        2.57248186762758        5.57094422361737     
   5.00966053291367        2.64465247916040        5.44618157147921     
   1.06394421876265        6.63348978763379        5.70190242838945     
   4.97545501793246        6.60444025196923        5.60464851977332     
   1.06657131898799        2.67555469832255        1.59315810420627     
   5.02389712827489        2.75675631941092        1.39877605700749     
   1.04305788417514        6.59719534651596        1.60126017818489     
   5.07191568664475        6.64947509990893        1.54384442959651     
   1.37841103959850        2.30330598024032        3.45591928261753     
  0.637591565031174       0.673405772570033        5.83350814631709     
   7.04023063205435        2.84591083484924        5.11849074020185     
   4.63041064053411        2.93542591125489        3.61920814510490     
   5.20907655866350       0.589889497024979        4.99048336168579     
   2.92931602816589        2.39075328290870        5.86297469480821     
  0.614409973280108        6.90134422854332        3.85883260951758     
   1.23706893555398        4.47323738203084        5.25831131979905     
   7.03163212453586        6.38504196282836        5.93471936484657     
   5.28020196941369        6.24635579862383        3.45744120953438     
   4.82763821751537        4.69109666905511        5.86797496170024     
   3.05267223391813        6.78664005667509        5.33388082878864     
  0.776188548683789        3.02369819916713        7.74540495832003     
  0.657452428383147       0.580953291998641        1.22722438619535     
   6.96870515402085        3.03136892658306        1.77419488860317     
   5.43646416971460        2.41771716555071        7.30441866023346     
   5.28348786471544       0.768025838326252        1.65700640832593     
   3.02089907041473        2.43307287718214        1.13934547717544     
   1.45824568398665        6.35524511628474        7.57446585901979     
   1.30055718959545        4.80009147317691        1.97002897719036     
   7.03558764490650        6.38913863209995        1.24174767596428     
   4.80969966960684        7.08218265430045        7.68817285092341     
   4.83442999826480        4.58113318434908        1.11980974246750     
   3.03063216437176        6.90056259241257        1.90807540641516     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.824816023487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.575222363750379      -0.231018088378873       0.501499380357140     
  -1.69333023141856       -1.00294651115646      -0.640712844200398     
  0.422176059257827      -0.563457347346177      -0.329528122762218     
  7.325888587970706E-003  0.348632773449619      -0.260514965326437     
  0.614563155818640      -0.222174420035480       0.175619390350016     
  0.277600677492885       1.569204528454744E-002 -0.507519258297818     
 -0.415677218299555       0.191057048803690      -0.538485409477523     
  0.350647197802190      -0.292157844321989      -0.332628391663950     
 -0.396747045948197      -0.109496644731505      -2.513009053958234E-002
  0.388211844362572       0.571160723141772        1.10558258701084     
 -0.575420710040777      -5.668845021083497E-002 -0.248145767517686     
  0.891815301404906      -7.502426385344974E-002  5.892280393024252E-002
 -0.324078340739513      -4.825140578304353E-003  0.157061663562805     
  0.162265062855195       -1.30803395713817       0.175898660853510     
 -0.132478072945413       0.997302120453840       0.871695096048936     
 -0.426821212921281      -6.918916819430260E-003  0.119841364534974     
 -1.459463805967664E-002 -0.183805109086943      -0.611003832210574     
  0.542663575993921       2.795034308102630E-002  0.598621101832623     
 -0.399254954944280       0.548980847763858      -0.647751087689857     
 -0.128828957941361       0.381536501318384      -0.443787909539424     
  0.354782989719688       0.397645567277493       0.259840594206591     
  0.798769469018648      -0.373289472363860       0.462011678782338     
  0.118155111176761      -0.599566354776537       4.064636872495132E-003
  0.340270610399415        1.02245412488412       0.158299921641422     
 -0.399857831240577      -0.230049255742595      -1.577737692140234E-002
 -0.581294408191505       0.233217807028584      -0.502682696646442     
 -0.392126685193809      -0.222236032735806       0.232255423752329     
 -0.331916026119917       0.213467836560229      -0.398390753394784     
  0.254597996110775      -4.040637028183716E-002  0.452636701800675     
  0.262337095808312       0.114886551176319      -0.416027849574773     
  0.703104562596268       0.145481011042073       4.667550563298829E-002
 -0.194323076513895      -0.127277227424980       0.179058368532580     
 -0.146707357444001       0.854336770255181       0.440093935173372     
  0.162120769268192       7.575615408591539E-002  0.111062711454984     
  5.218150295453897E-002 -1.063373729479895E-002 -9.020502305781370E-003
  0.136538137177246       -1.21739097650458      -6.836042524018988E-002
 -0.301216857945484      -0.115732422617507      -0.360978965087901     
 -0.407451949122728      -0.219589790026439       0.543833750301859     
 -0.616630621083329       0.845396145637170      -0.402609263473428     
  0.457565194608452       0.239717045487523       8.891510309767695E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.52597583023420        17.4445665567451       -15.2176884591869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.24164101478214        1.42320282018728        19.4389576635523     
**************************************************
     Configuration num.    267
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.947974485031772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10460711030504       0.200269887539786       0.178632947069390     
  5.145727484546791E-002   8.06019863657735       0.160614066866489     
 -3.653808465177189E-002 -4.176996725873702E-002   7.77342297770118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64858590121052        1.27114811085766        3.57480967488235     
   3.61056795171076        1.10193390385177        3.33216054278533     
   7.74258441088565        5.23580921544495        3.61310342823960     
   7.26679819358047       0.799931030509139        7.41025816528416     
   3.57771651417225        5.08653780946374        3.50538882127948     
   3.21663749456136       0.696378876584080        7.18194759034676     
   7.32361163394038        4.93273972368534        7.49987447352069     
   3.31801867720494        4.75418563476249        7.40501644858773     
   1.38214421686354        2.85103947918931        5.32489489564102     
   5.44269078818942        2.93776438403700        5.48062308073958     
   1.49365266157604        6.95775481772905        5.45402872601726     
   5.49007777803307        7.04357040206345        5.46120583478883     
   1.41863316209947        2.74372959787852        1.42866262823300     
   5.47775760372608        2.93339969663620        1.51531563700679     
   1.52436221768732        7.00175734206004        1.65559474452338     
   5.49154457399332        7.12526265316319        1.64386747871348     
   1.68537192164391        2.48997156306326        3.40543855902333     
   1.20789939752116       0.975967057951495        5.56400300710877     
   7.37906963785579        3.30271237938134        5.10155857309499     
   5.06809951464779        3.20725998598409        3.40453772921985     
   5.78860593636128       0.871534750033793        4.96648370822086     
   3.62279850847046        2.66881774070941        5.66420261408495     
   1.05338981817195        7.15567140493243        3.51552252233162     
   1.68333054523053        4.73122685858633        5.02913641871095     
   7.71933442654647        6.89321816312558        6.07679238844549     
   5.84334215356910        6.68972167464989        3.48972407888668     
   5.23144279268964        5.14787741354346        5.72771982959760     
   3.37015936595484        7.24167522410957        5.06783886728496     
   1.15560812164837        3.29629237230837        7.24601156201712     
  0.929886623227418       0.738376939818274        1.15098113726186     
   7.65776081728533        3.35813315755349        1.86071350097010     
   5.88413045813336        2.80338175650104        7.32785621149016     
   5.85722771241355        1.12468939985197        1.84748443161759     
   3.29059375820082        2.41875942836400        1.17409196370974     
   1.92673748955491        6.77355792167332        7.48548443413945     
   1.89537710207257        5.15311896697570        1.87267862249693     
   7.44525001464511        6.73455751941602        1.35627277682830     
   5.27586652069721        7.43975820419488        7.53069288935749     
   5.13530037490644        4.84488814643587        1.27067404400371     
   3.67156969781550        7.42524880651327        1.92926716469304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.125140481934     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218902481079035      -1.996732481090624E-002 -0.650523300834778     
  0.540647034891574       0.168679223941005       0.606784578736768     
 -5.061752642853899E-002 -0.370802001237046      -0.527538796849988     
  0.703134796997407      -0.242813382100432       0.153731029803641     
  0.629910446167814       0.194182807135172       7.032491539284332E-002
  5.498115001633919E-002  0.545055470571623       0.463453300093680     
 -0.304089805636942      -6.093910622347913E-002  0.127121373086555     
 -3.313628505581567E-002 -0.259308913702711       2.524505823476184E-002
  0.352373974320883       0.634989425993809       0.196364324642889     
   1.12399223589152       0.729856632615765       -1.68151802337063     
 -0.398475243605543      -0.371045172813573       0.170318482044797     
  0.263282148266379      -0.189827480736524      -8.056099133718275E-002
 -0.403046282682060       0.935087082359825      -0.309485149375577     
  0.152557119688002        1.24850201103495       6.439862063718398E-002
 -0.420552914195169      -0.278090792907534      -0.938340096183145     
   1.51568423175460      -0.957907076966944       0.173136845773277     
 -0.150022896024000       0.112450760693644      -0.334726220233775     
 -0.342095204027213      -0.267994361690929       0.589171603653225     
 -0.143462374181223      -3.972188316723795E-002  4.230694753630803E-002
 -0.211057790033293      -0.161740566279996       0.663391419645088     
 -0.509913500179100      -0.108583117566492       0.749716321298224     
 -0.999625785903892      -0.128635597973863       0.529751448667600     
 -0.215768528904019       7.183081159177824E-003  0.443254196514708     
  7.748186051660254E-002  0.802946650974302       3.100406842205267E-002
 -0.239762970302399      -0.257866265510302      -0.636513079217677     
 -0.292140135492640      -0.345711448425073        1.02873078867290     
 -0.142638448520934      -7.236268227571181E-002  0.376009321092995     
  0.155442614746725      -0.127088845613432       0.390934389520933     
  0.444723104193732      -0.109645385504544       0.514685539710983     
  0.319582774348037       0.359240312749060      -7.967970612771569E-002
  6.228530931905072E-002  0.398377423996370       0.363376493673623     
 -6.106675602791653E-002 -0.376108512887505       0.835272703514800     
  0.162468446608370      -0.316602729270112      -0.200679544186610     
  0.288368872648412       0.343013026218296      -0.371200839701880     
  0.309082485793392      -0.432529599981458      -0.857443379640704     
 -5.842330183119704E-002 -0.865328790155771      -0.152060655044100     
 -0.353002169740228      -0.166397572863158      -0.109528960271537     
 -0.206149889570590       9.966889336653517E-002  -1.20857991852137     
 -0.392191183728469       0.106539798943069      -0.413847310122643     
 -0.993578538441915      -0.161235390363368      -3.176255458010121E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.30554863544748        11.4923138704151        3.34588368266941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.39037362504092       -2.45015826649791       -5.38923522399759     
**************************************************
     Configuration num.    268
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.947974485031772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10472132046644       0.207001948485534       0.180693903231606     
  5.151188843544068E-002   8.06374284782156       0.153828757079619     
 -3.651264416953981E-002 -4.174088395784575E-002   7.76801055307568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.65764540924455        1.28095854399291        3.57422498205969     
   3.61589936852206        1.10784004808046        3.33201049458962     
   7.74635362480356        5.24460910279461        3.60579419405742     
   7.27480810808741       0.814359427132149        7.40613963759585     
   3.57099400972417        5.09228851417931        3.49408509153270     
   3.21875534190083       0.704752744241822        7.17814348790007     
   7.32039298807254        4.93653697018727        7.49656609072353     
   3.32206936287779        4.76651746586352        7.40201493651751     
   1.37538836751997        2.84026489751397        5.33011700889737     
   5.46535794015033        2.96438395667155        5.46358768933960     
   1.50058168138674        6.94135153349351        5.43378874477631     
   5.48422237798529        7.05582571073342        5.45577201628945     
   1.39847671091344        2.74725354910195        1.43043226569186     
   5.48203844038386        2.94239383063639        1.52805282763622     
   1.51980804282276        7.00203121008002        1.65567345086848     
   5.48572506365984        7.13663069696499        1.64058174848447     
   1.67507104927812        2.50757497333068        3.37746614634878     
   1.19228974616771       0.963376935272034        5.55695854481544     
   7.37608428741783        3.31854726306924        5.09635989535622     
   5.05318307518217        3.24897729711400        3.39033573532840     
   5.78276111793079       0.861345327402135        4.98890092221017     
   3.59696700083409        2.64050591013389        5.65088256420291     
   1.06122555514941        7.15028840788769        3.52028957399754     
   1.69363843242233        4.74624915624852        5.03993754857355     
   7.72149677735912        6.89208727784631        6.07004616225059     
   5.84732858661052        6.69174973623704        3.48832327523470     
   5.20575564337708        5.12435511445403        5.71700968923903     
   3.40636382058967        7.24160191219910        5.07524422125260     
   1.14530116680621        3.29064492983135        7.24655628165757     
  0.918778346575037       0.741361672881705        1.12495404123875     
   7.67438006701208        3.37845176871442        1.86362660328455     
   5.85454571128019        2.77775037004781        7.36514619947764     
   5.85324213083282        1.10204292396550        1.83052339192102     
   3.30970775396054        2.43750190544580        1.16974832166547     
   1.90134911634172        6.77828995065494        7.45033074984116     
   1.89712025777409        5.16666095294493        1.83872559969993     
   7.44034554414806        6.74651694846584        1.36653387674018     
   5.27575615401320        7.44664615339322        7.50507695943627     
   5.15679826384948        4.84794410647942        1.27582388724717     
   3.65140022622133        7.44833109368026        1.91625936624095     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.240728348239     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.341114598703056      -0.236920648572534      -0.649335515851341     
  0.480317328951664       0.254499714405523       0.604722117788203     
 -0.122933266240225      -0.236325211405279      -0.520236384173962     
  0.532401108905012      -0.414290081935630       8.795022410057819E-002
  0.630266101877076       0.272380409218946       0.153168031168464     
  7.567822788671111E-002  0.521175848221758       0.465745043365672     
 -0.319229335864801       8.835065326492092E-002  0.160921064747608     
 -7.791049200173311E-002 -0.346398566622350      -4.181535588597115E-002
  0.580606035859105       0.861208743748558       5.266462531659119E-002
  0.111642030675172       0.402418493471700       -1.08742314169491     
 -0.337011704845913      -0.265476908612346       0.506090288170094     
  0.318633359686195      -0.566883069099147      -2.054800413518764E-002
  0.370963685821392       0.860509582208843      -0.580035297287299     
  7.173421472827995E-002  0.976025444290403      -0.143782539451486     
 -0.448410673774268      -1.121821235978258E-002  -1.33591029330567     
   1.47436496040947      -0.983798674260673       5.508257580879471E-002
 -0.151004781408708       4.889445690501720E-003  3.977055680028701E-002
 -0.329515439527599      -8.210573402166595E-002  0.431443886507593     
 -6.430859117140250E-002 -0.108432581064462       0.101099653072951     
 -5.097584010144224E-003 -0.489555620606222       0.880050822708689     
 -0.289716382462135       0.258348239724482       0.452644696366893     
 -0.352104223238356       4.959227345948868E-002  0.362892495928261     
 -0.218569887463859       9.562657800393605E-002  0.281261967185181     
  9.542340939832663E-003  0.498435670396466      -1.979427251944717E-002
 -0.294812104188086      -0.322459126599554      -0.698778045380410     
 -0.347468591397503      -0.312941086845716        1.01548193517807     
 -1.630538790691562E-002  0.173124047972874       0.405941349489362     
 -0.245513922914206      -7.042085893704701E-002  0.240110739357402     
  0.387332889623261      -0.142364256152313       0.451688247306726     
  0.417467762188746       0.253505410593303       0.221297292487691     
 -0.339332186547779       0.379490241287541       0.447933933270808     
  9.820781005069366E-002 -0.166918283652226       0.104743348591548     
  0.215861783451793       0.164832492147047       0.118275585941254     
 -0.138864664337242       0.328594863697600      -0.272854262021086     
  0.446789412985920      -0.437762173143741      -0.640284495093755     
 -3.945128400859227E-002 -0.951221499293287       3.101663009558379E-003
 -0.316195676318449      -0.240022345050463      -0.153466267722125     
 -0.200700500917906      -2.976897029251175E-002 -0.951185960909751     
 -0.441878622165058       0.269202917589367      -0.485560768655981     
 -0.799604363905783      -0.279662178269346      -4.569019402783650E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.01773254078315        7.56512707307864        2.11674198104984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9864199209378       -1.81437574747950       -5.20653169058963     
**************************************************
     Configuration num.    269
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.947974485031772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10489277127981       0.212177463695848       0.183073220406637     
  5.157184783108300E-002   8.06852771486258       0.147620017186502     
 -3.648655074811920E-002 -4.171105422350067E-002   7.76245921661137     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66552498075695        1.28905820478152        3.57320944636535     
   3.62287968567100        1.11417459436738        3.33295942254331     
   7.74931317476102        5.25255301935822        3.59792368567396     
   7.28294107492126       0.826922475771021        7.40206097085773     
   3.56433171999942        5.09898300696168        3.48426828414896     
   3.22214577790320       0.712981367665159        7.17485397685655     
   7.31643984938299        4.94003673886627        7.49462096337410     
   3.32661034405066        4.77726149842776        7.39904870956043     
   1.37133974718530        2.83374305857177        5.33612870579956     
   5.48907108352444        2.99255092935253        5.44079768803153     
   1.50582384660307        6.92503309510555        5.41602040791684     
   5.48007251592726        7.06643001685958        5.44976202440007     
   1.38086425736377        2.75495989759649        1.42942743729953     
   5.48637042295613        2.95530649243225        1.54131006762687     
   1.51423519656447        7.00229842512679        1.65031937966034     
   5.48521328805562        7.14293417273735        1.63821774465664     
   1.66358969034004        2.52437561957104        3.35454626557543     
   1.17314591004142       0.950920014208990        5.55462319395465     
   7.36938637260842        3.33151874836946        5.09511765251799     
   5.03976313690047        3.28003337546416        3.39119319741795     
   5.77139082573690       0.852020212304147        5.01921919922631     
   3.56546365023857        2.61246972100086        5.64340497323849     
   1.06549391236491        7.14465568711714        3.52814755013930     
   1.70264744084883        4.76554292546361        5.05078474664144     
   7.71916635120137        6.88601228368179        6.05258356532692     
   5.84943213538303        6.69049776200049        3.50004780053938     
   5.17723517262336        5.10436356194458        5.71145628557443     
   3.43707520048114        7.23902856556337        5.08765073620873     
   1.14298254052703        3.28516967253483        7.25368111506091     
  0.912661692580653       0.745132460373680        1.09999226445263     
   7.68477466987380        3.40436584192838        1.87681179284558     
   5.82509634573114        2.74794288802041        7.40758202673747     
   5.85336431772381        1.08215540258843        1.81362479247351     
   3.32861543547657        2.45743189921286        1.16185092410316     
   1.88159176263250        6.77537747738563        7.40888493778185     
   1.90091782368327        5.16625794641407        1.80505898001446     
   7.43137661989296        6.75592392878316        1.37649739230025     
   5.27098243801245        7.45749267130497        7.47157777289626     
   5.17093553428176        4.85675417852167        1.27485894523496     
   3.62379847054979        7.46862024180824        1.90309494155199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.248447815327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.423601504242720      -0.431669763496649      -0.589111521112851     
  0.387291139370070       0.292440519515145       0.610286325076868     
 -0.142575274846115      -0.115811765342602      -0.440335950897280     
  0.312347764600474      -0.560861741620478      -3.563482309688360E-002
  0.592358808792224       0.352360822788232       0.242636889744310     
  9.081378373809154E-002  0.495273548846539       0.433317287859615     
 -0.298596400129016       0.198362208167523       0.140948144412156     
 -0.136892981444723      -0.431789113119227      -0.135153799030869     
  0.761188036813670       0.965485746798552      -3.119799375134534E-002
 -0.819464790067828       3.857390894878701E-002 -0.462850773972037     
 -0.300147988907183      -0.141290905314741       0.798919769467214     
  0.383204993204479      -0.850666417932099       0.113000457651451     
   1.04122396627655       0.791192185039234      -0.742190890636473     
 -2.172538684231448E-002  0.677971572528025      -0.237490154743389     
 -0.421511061598544       9.782313936684428E-002  -1.56662813631954     
   1.20025123011262      -0.939774335396833      -4.510928017577431E-002
 -0.129520751193419      -0.116760463029945       0.322180259178738     
 -0.311754152639597       0.102644224841088       0.265877547654586     
  0.134960920502114      -0.138749129467899       0.136394345162253     
  0.175485186459943      -0.721894329031602       0.872704783735269     
 -4.608298950416511E-002  0.618799690872800       0.104059252972840     
  0.141519378861159       0.234455117411225       0.176553511516453     
 -0.207189581177838       0.174005643780142      -4.294476362624219E-002
 -4.890617263454470E-002  0.186607850231722      -8.180031307364845E-002
 -0.348721929115488      -0.380565754760719      -0.658574092461790     
 -0.406423133752304      -0.250299234316958       0.800845832586062     
  0.124426717934075       0.311336114962338       0.424316562675437     
 -0.612604352054731       1.216263201741573E-002  2.612280621308240E-002
  0.240920763533469      -0.137564176969758       0.332583805705445     
  0.494606844646389       0.135174065899412       0.504629224642904     
 -0.678958260873529       0.341502795792195       0.457347887052117     
  0.292873350553318       6.360752705233760E-002 -0.601457153059416     
  0.240423189786377       0.553438977938721       0.438253052533533     
 -0.476074199561433       0.299087255199936      -0.115901587210245     
  0.501476067712524      -0.399714776264647      -0.329781901016051     
 -8.434654861711131E-002 -0.823038666443641       0.145921341327307     
 -0.228321714742311      -0.286590736957720      -0.186458043766995     
 -0.126829821677201      -0.196069537232499      -0.546720807085667     
 -0.420145446237202       0.385349495001490      -0.461454656069087     
 -0.432042013420555      -0.397202708241206      -4.749984634868720E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6446012422401        2.91920620357959        2.05772656486047     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9975622841697       -1.20860211667786       -5.08451361546379     
**************************************************
     Configuration num.    270
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.947974485031772E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12049730583421       8.845856947892823E-002  0.169007418948014     
  5.083674347866922E-002   7.90934184789048       8.418593834152152E-002
 -3.691384911548953E-002 -4.219953737693841E-002   7.85336630650602     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76103764346572        1.12212424639722        3.57892507396479     
   3.66182549929259        1.13744336558020        3.47799844873670     
   7.71051775365735        5.05006401152426        3.54077173806239     
   7.61392569324189       0.719949440177210        7.44654322613545     
   3.70346637152029        5.09358213526294        3.45340363328082     
   3.30836810707801       0.761345623382193        7.34685600981306     
   7.33547705464710        4.82840570337978        7.38452738244001     
   3.40328990748193        4.72790496997343        7.40344438957182     
   1.49370375386774        2.96633822184529        5.42656964313552     
   5.52257734855609        2.94085378350495        5.44636035952454     
   1.51179159907258        6.85252539746441        5.39085910900950     
   5.54795151622044        6.89160039697346        5.54649577684233     
   1.56329917003811        2.94232279329450        1.44185021343886     
   5.66097355333807        2.91859375238255        1.45947872809020     
   1.68088792547934        6.82476871224854        1.52666211419743     
   5.57881317761627        6.89000280676777        1.53663477568359     
   1.85201794141871        2.63041214016135        3.44359623785526     
   1.17001866860097       0.979757780280891        5.62575954904404     
   7.48773359472516        3.37569655372139        5.09234178800157     
   5.13567343412057        3.21915451889800        3.45774678321048     
   5.86881449805195       0.863403958602840        4.99030881433185     
   3.67198449219075        2.53991852034458        5.70325880983312     
   1.03914125663662        6.93287822610855        3.38898766399149     
   1.79302572109292        4.81837958800600        5.20480681193781     
   7.67858690151110        6.70089333556846        5.83634098242444     
   5.69288036494244        6.42624768054497        3.60000770038293     
   5.26572688039587        4.93937166186242        5.87104237308833     
   3.42227565284294        7.05878583482014        5.15502917355318     
   1.18012803124079        3.22043417439113        7.28995728570057     
   1.06685556856771       0.777707188075186        1.26038694776523     
   7.73449305805717        3.24994345934778        1.95571244688882     
   6.00717364532775        2.53527605924695        7.49325269120826     
   5.99174534195151        1.04869329927994        1.88120379233824     
   3.43242589390705        2.60725422127654        1.15737233183712     
   1.91110752721073        6.66584613951751        7.45288039449772     
   1.95977199042524        4.96292826534164        1.73312198757983     
   7.38574011232481        6.60027772502128        1.19942566464345     
   5.31234763661651        7.36667998592195        7.43983787438769     
   5.25997102336712        4.80459357432569        1.10244245684749     
   3.77123623406097        7.27858309750745        1.80204440400804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.169805265767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292885365286636       0.492902424816795      -0.802553130547884     
  0.975060561993011      -1.319407995897013E-002 -0.381565007186568     
  7.641855574725052E-002  0.243357767888994      -0.497047863198593     
  -1.17187983359207       0.186766100633393       0.832225721402029     
 -0.440365315483043      -0.415547639170107       0.305727029210797     
  0.317862059242074       0.368885088531813       0.256810293066915     
  0.213162840048465      -0.466822007961842       0.450370470609884     
 -0.356874644871122      -0.214451178622033      -7.203368083045222E-002
 -4.422428826058716E-002 -0.812178068903880      -0.992790363062498     
   1.01082488589559      -0.582389015729539      -9.246515862011929E-002
 -0.108407834653169      -0.521928418621399       8.254765973457508E-002
  0.107395076635209       0.325123008981267      -0.714061985725156     
 -0.920994238114321      -0.438592015943296       0.360481306808763     
 -0.404622199971469      -0.520693943432499        1.24273083091884     
  -1.28950097555777       0.639259668399652       0.171165417623788     
  0.493564777705336       0.693980855439867       0.173658425183917     
 -0.297235033874189      -8.178639377964562E-002  0.415860737446332     
  0.424695588155258       0.347149082581052      -0.200160963614806     
 -0.538939147865550      -0.787002899025943       0.754218764242071     
  2.443530096151636E-002 -7.205879900113397E-002 -0.384663870058203     
 -0.497869451190621       4.295125861688638E-002  0.390617406394190     
 -0.347374158937312       0.263731103957086       0.322951068006903     
  0.551646626426616       0.192597965090443       2.598393363293188E-002
  0.323705026538046       0.189633905202360      -0.267801848369055     
  0.286631625594850      -0.255309095203727       0.179138828717130     
  0.481453763756066      -9.946162276473647E-002 -0.146711910685462     
  2.425288380866774E-002  0.484364758355629       0.225835045655976     
 -5.825911882667726E-002  0.495740561754302      -0.165956172217334     
  0.134775241198801       2.319570119688329E-002  0.532422908503171     
  0.807689195096227       0.232733322210792      -0.332939898099960     
  0.478414481386003       0.384406379595501      -0.161756158180145     
  0.157330051404068       0.484738215690241       -1.12736212984945     
 -0.257103902232254       7.222128633870378E-002  0.152760435465074     
  3.545910768793191E-002 -0.203327418043468      -0.330867712601067     
  1.019787125015366E-002 -6.809628607920267E-003 -0.102173115042133     
  0.213243386396828       8.636208132028709E-003  4.303916197688142E-003
   1.02966828802377      -0.492266416689316      -2.734842682986368E-004
  1.797586897748524E-002 -0.335917149105553      -0.612421313815302     
  5.184156093407725E-002  0.165571463479446       0.120834247730603     
  -1.27239465045828      -7.914639590913906E-002  0.376903225434018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.851846373377831        15.3611305682844        4.23021871944371     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.94108465389610       -1.11225853411523       -2.14795344925627     
**************************************************
     Configuration num.    271
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.952134127932640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13755084966977       0.295275162972549      -7.009371623121831E-002
  5.198571302483334E-002   8.06069878638684       4.804531443656748E-002
 -3.700009339366400E-002 -4.229813093772570E-002   7.87171464641767     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91870213276407        1.14316320607106        3.13103045034386     
   3.97657389166835       0.921183068536687        3.26109270102982     
   7.85396278969975        5.06903836702203        3.08830901130632     
   7.49573415708144       0.569916891876241        7.05243955060586     
   3.76617382276079        5.12105992952718        3.19178029395119     
   3.29046094134842       0.641958418250630        7.16806322381745     
   7.46849257160154        4.64572563730161        7.13177483641056     
   3.37781752671992        4.53261799529369        7.07120095137580     
   1.58795130297918        2.57471659096972        5.09791138077231     
   5.70098100822301        2.80606425174244        5.14854205514775     
   1.62320088638916        6.72657581493318        5.15311600917449     
   5.64384027132240        6.81537752049452        5.16094245142604     
   1.58758639424024        2.73108168727697        1.20194367050829     
   5.64588123217422        2.76716140010957        1.22106331001422     
   1.68756012162518        6.68371098170728        1.30873675110450     
   5.70377365171822        6.90831181258161        1.21919807285702     
   1.84045929975326        2.23031472801693        3.16565237975443     
   1.03720035966097       0.499084171437846        5.43933837775945     
   7.82278317040086        3.25336181697816        4.76278683187406     
   5.24832288165241        3.06457629629760        3.13765483222721     
   5.99618455948903       0.951871077976039        4.85265873253247     
   3.35271756606268        2.31628120271637        5.50057139493742     
   1.14411282300605        6.84815086405654        3.22950192900345     
   1.97323551003010        4.83476058964758        4.91070838787418     
   7.52281906714905        6.55243200972416        5.64412793257983     
   6.01103841080028        6.66139048306228        3.19668735905203     
   5.26525050269209        4.76242135839077        5.47356869695457     
   3.75118275408858        7.23107102043455        4.88610347521958     
   1.28605073908666        2.94978090742977        7.07261057960626     
   1.26385480370259       0.433327673182646       0.900270506744317     
   7.87075309066638        3.28235891796633        1.44365202071198     
   5.98956231105027        2.67216825038713        7.23716167694731     
   6.10580215462124       0.919913813658792        1.50511506802054     
   3.48707811681916        2.23594119310258        1.03476200537461     
   2.11689354833384        6.42817134923287        7.17935531433028     
   2.16553768674475        4.82295293608987        1.46476944721733     
   7.82731323633795        6.32679629999596       0.921314921269437     
   5.29344936414118        7.31209384381916        7.23696600013671     
   5.39462072340016        4.75527860413572        1.04616627127252     
   3.74029675366398        7.11015986653043        1.77938622043277     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.779405227659     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275390381988935      -0.273942472688489      -0.202804145219951     
 -0.480716330924724       0.350122378855697      -0.743232769190366     
  1.229436892165824E-002  0.268021111526801       0.195593564574345     
 -0.236020607759985      -7.137257755609940E-004  0.399086141734321     
  0.645592027451783      -0.618050598546834      -0.103609431721355     
 -0.152613047861752      -0.971651677982737       0.186828705482252     
 -0.281625575048940       0.116556319334392      -5.037861391292704E-002
  0.587935356303675      -0.202239482899053       0.376357214564686     
  -1.45320811322671        1.05237660379434       0.316959442441723     
 -0.272718792731881        1.03448071467161       5.896085997002980E-002
 -0.193154438159406      -0.649011152895512       0.695020319620807     
  0.282783197255715       0.456334642448395        1.07947601249330     
  0.895261531492937      -0.774784720421166       0.558546476740537     
 -0.218603923240155        1.49251853507597       0.467004388397455     
  2.051369539467290E-002 -0.202776240704828      -0.885825854594580     
 -5.735501851992234E-003 -0.636185461199283       0.690056722802815     
 -9.764101893061528E-002  3.844168491179629E-002  0.225521366382763     
  0.431172232596176      -0.110289313022866      -1.791758274747965E-002
 -0.316582859988380      -0.127501244488267      -0.256024569974575     
  0.191627055731535      -4.067626003659743E-002  0.933280360821134     
  0.215280699448184      -8.863595328994175E-002  7.155971962467871E-002
   1.82598362716149       6.924893375140772E-003 -0.130553733655196     
  4.179518970317476E-002  9.479258429001930E-002  0.551447157924742     
  0.144817314699973       2.745340382089814E-002 -0.296403595250347     
 -0.183405271130527       0.215062789545226      -0.450451516420492     
  1.233760608265514E-002 -0.431043732254342      -5.366023844045947E-002
  4.367603942827706E-002 -0.576716697623723      -0.180846520149361     
  8.263871917134916E-002 -0.543848137479284      -0.124823053003879     
  0.365708995785081      -2.097743647791098E-002  0.480464271253495     
 -0.638123087709448       0.661935839133712      -0.149547445294566     
 -5.676728870621583E-002 -4.732491744928807E-002  0.338509746713776     
  0.127746990458658      -0.797502644421588       -1.79078251491151     
  0.118957405848536      -0.174962157046244       0.108235208651045     
  1.998528582741468E-002  0.592848119303500      -0.592446180750858     
 -0.304133500230520       0.651339515194193      -0.569671907528524     
 -0.296836046604859      -0.512360098245475       0.337781323462474     
  -1.12890095039547       0.998195313913874      -0.139860748182013     
  0.584658991959651      -0.213795434395368      -0.391111051324045     
 -0.329343513145357      -0.223753299527481      -0.391793929455435     
  0.235325671058592       0.244211756361927      -0.513110104154723     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6753124105989      -0.416946460741915       -22.2742484502425     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.86411660430145       -2.76702460745384        7.63941005761420     
**************************************************
     Configuration num.    272
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.952134127932640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13772871609261       0.297039020896666      -6.742373759893849E-002
  5.198698035706587E-002   8.06489062878108       5.359309230375415E-002
 -3.697293758019757E-002 -4.226708668781125E-002   7.86593728765049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92265907739751        1.14640092704403        3.13845393801226     
   3.98266059198967       0.927358646266472        3.25310497057701     
   7.85484000589059        5.05834790447991        3.08478121171258     
   7.50014717025340       0.574896186246496        7.04934137584488     
   3.75814599905337        5.12461482472430        3.18285656551472     
   3.29198123662860       0.648026000404554        7.16080031666566     
   7.46655631260119        4.64930027346124        7.12918251442241     
   3.38348704285548        4.53491244556063        7.06840254072808     
   1.59814864193361        2.58297382730845        5.09767843597380     
   5.70177701040214        2.80868615505251        5.14080096121377     
   1.63746476815344        6.72921070461956        5.16248134786812     
   5.64974350635139        6.80873040209861        5.15646596421740     
   1.59499025029284        2.73536319916882        1.21346874862255     
   5.63441605190132        2.78024612825448        1.21756405529781     
   1.68902007487706        6.69493043324402        1.31724036077196     
   5.70084093334385        6.91517155984810        1.21511286565085     
   1.82682024432462        2.22876029784378        3.19081321492805     
   1.04915564853875       0.518068766049766        5.43017749414481     
   7.83536447992897        3.25767457044184        4.77667240160661     
   5.24599031195319        3.07797048060272        3.14871332941794     
   5.98040718965026       0.917927452169177        4.86125881983702     
   3.35778208968185        2.30696177982247        5.49879315920577     
   1.11343810222358        6.86245218089039        3.23705765946186     
   1.98758729159315        4.85192524618966        4.89957585381356     
   7.54859254930815        6.53488703767286        5.65277812843572     
   5.99939564973757        6.69290719982025        3.21025861513310     
   5.28757863449314        4.75023392130023        5.44792854606451     
   3.75372051036200        7.20296937983784        4.89547014508637     
   1.27595723869380        2.93934595816389        7.06455620059144     
   1.26092014372327       0.475318280484402       0.904680967363176     
   7.85689835596683        3.30783013052882        1.46277598603318     
   6.02786738889177        2.69598052515632        7.22737132856425     
   6.11247579879701       0.931467325495516        1.52419535232103     
   3.50389873140439        2.25982396210120        1.01533268741763     
   2.08640232229616        6.43435122148016        7.18635321842973     
   2.16105531222281        4.83044935913118        1.43032043085186     
   7.79980881949408        6.36438741181831       0.917306366452701     
   5.27372116796008        7.28090177662741        7.22999450232613     
   5.40035169542909        4.74741168348406        1.06364647548992     
   3.75169671851836        7.10218708304951        1.78583237145780     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.818671688925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.396641619507322      -0.315747431061913      -0.172970054452333     
 -0.383875044327453       0.124918990411584      -0.517695119191644     
 -0.167380101609692       0.521916601366947       0.363205051097150     
 -0.171211435115939      -0.100696352973407       0.321341860758513     
  0.820333562613302      -0.615329568191775       3.431601601103643E-002
 -0.209325540188835       -1.11289068259735       9.332554135282047E-002
 -0.114330192544817       0.217631744100784      -6.937475619070084E-002
  0.495875003734139      -3.601517513233971E-002  0.277160004297211     
  -1.65930288485695        1.00793465453653       0.478032591280687     
 -0.159514232800315       0.777937235877978       9.986575805787178E-002
 -0.450954179900531      -0.393655860343056       0.581661388504201     
  0.385268932047622       0.468287563498173        1.13712096735218     
  0.566213632909293      -0.758211233955801       0.390926607395091     
  2.531992104899159E-002   1.31133648741774       0.556080862857285     
 -0.226116333815853       0.126581490097991      -0.997329007842840     
  0.148830457162046      -0.675417051681380       0.868152560231522     
  0.150110082772183       0.126376835636865      -0.173418507265223     
  0.431925586353653      -0.400388128411461       8.690564614250310E-002
 -0.400795425060963      -0.105694669059530      -0.366085388432398     
  0.143904619334920      -0.177514341969587       0.772474890804304     
  0.230953618407405       0.333943761674818       8.964079282266368E-002
   1.93262341434042       8.601146930183526E-002 -0.101294088990548     
  0.278506000819560      -6.095803716783021E-002  0.385087883508920     
  0.173865608791980      -0.165979292760651      -0.232623242343198     
 -0.386189258499924       0.401019209879959      -0.529953810835965     
  0.123937993247366      -0.616065920438263      -0.229991597664927     
 -9.196098848664962E-002 -0.474743652846623      -5.028067190603698E-002
  7.085653328193938E-004 -0.345503032745009      -0.260105573380740     
  0.520142453430969       5.318767953660972E-002  0.566489993666429     
 -0.457904568323526       0.262945962589834      -6.901865704717181E-002
  0.284510677698216      -0.170732121773320       0.255206773379944     
 -9.438330352843025E-002 -0.976332558835893       -1.61891203115472     
 -6.444692822771457E-002 -8.502753498007759E-002 -0.101092951000542     
 -7.125209527480150E-002  0.584193727063066      -0.418913956211257     
 -0.106285002854858       0.613967338264359      -0.539228773964524     
 -0.311426185925037      -0.544539674831578       0.535719257875564     
  -1.12588810103137       0.950454457750663      -6.953670442062100E-002
  0.602060553087405      -0.119869616305937      -0.342862057822308     
 -0.428486434171563      -0.106271865875923      -0.467138679926435     
  0.142190767371290       0.393330243165413      -0.556177897140312     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6518357045664       -4.55270575025983       -21.8683228131259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.99574173491335       -3.21367850014613        8.56467050217926     
**************************************************
     Configuration num.    273
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.952134127932640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11696486437621       0.316520018733927      -1.866975288608726E-002
  5.201733289975680E-002   8.08983117791611       8.171169813110181E-002
 -3.676980668340114E-002 -4.203486950997127E-002   7.82272149253832     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90412336164427        1.16169802829444        3.20142145640937     
   4.00342794064738       0.962948670050435        3.20822311518958     
   7.82430366828339        5.03950815346118        3.10011117202758     
   7.50399310375073       0.600939743123772        7.05909816045651     
   3.73887941102477        5.12300187998529        3.13865922198179     
   3.28038073930808       0.629683739628028        7.12640912892287     
   7.43750110833615        4.69650886469744        7.12996486393543     
   3.41269143017567        4.55227224978375        7.04810387045726     
   1.58332169716116        2.70528453553564        5.14748386548296     
   5.68615787192246        2.84550634919687        5.12494304776029     
   1.66093544168914        6.73657656224510        5.21492140128037     
   5.67467447037955        6.80564718756991        5.22966382383928     
   1.65407908837964        2.72713705509822        1.29365133933740     
   5.58429792075457        2.90950854210522        1.24924501972239     
   1.64641065434859        6.78980456803841        1.28671666719571     
   5.68536396681856        6.92259871930239        1.26272272094694     
   1.84088868907666        2.26179851062576        3.24913119523682     
   1.22981621732703       0.492745947416334        5.42093429933846     
   7.79688841940597        3.27950671386633        4.76188870230277     
   5.24683722552169        3.06988812100454        3.27368027469757     
   5.97553796622614       0.932882441292038        4.90410896218153     
   3.60628811353747        2.31400816435596        5.45530571577478     
   1.12904662448020        6.85341028488340        3.24129381906745     
   2.08000828974390        4.83296504823716        4.83432505473041     
   7.53434233265248        6.53956989256003        5.59220336672718     
   5.95349023531030        6.67583234249485        3.19418664682648     
   5.34685420259709        4.69369607327531        5.36623555835809     
   3.75237435291952        7.04708606649911        4.84550331519518     
   1.39016623727659        2.91211157221892        7.06600301897640     
   1.15676041010286       0.648541188645714       0.934713707191856     
   7.88738251932679        3.40819817323708        1.57909595655270     
   6.13249826567842        2.60622633855943        6.97511618720474     
   6.03535695225543        1.05772205355347        1.55956714290078     
   3.54639630188696        2.49898334817734       0.856980362839582     
   1.90877662227300        6.59760347189901        7.14951774380262     
   2.02542980310750        4.79038740886857        1.42126264050316     
   7.42710417266143        6.74325514662928       0.868440847189671     
   5.28286029603492        7.09696756999622        7.15213749209256     
   5.31343177150599        4.75615328963263        1.02387299976019     
   3.77183550583255        7.20946419438687        1.67052111173321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.032947737825     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.459926653952368      -0.441259845579130      -6.635818887987634E-002
 -0.105937017541315      -0.599063102962417       0.637665018292860     
 -6.733831375733972E-002   1.63192179253156        1.35034099808963     
 -0.555778789838220      -0.154115581534905      -0.214966992844263     
  0.767476864687009       4.595853942867320E-002  0.649397287087389     
  0.404098429612492      -0.530223905667314      -0.611890876882556     
 -0.102685194983588       0.226569184690793      -0.421111917578262     
  0.398560981188801       0.164012159310469      -0.179492752177927     
  0.860168432286140      -0.409655422245204      -0.405355642391311     
 -0.183208254571718      -0.460433562898361       0.224483082463951     
 -0.425647554450817      -0.521320539280016      -0.934495163386639     
 -0.487020439399402       0.334981286835331      -0.445309325931810     
 -9.851516759693461E-002 -4.432550852228052E-002 -0.498960507565001     
  0.745652989989198      -0.797129127233094      -0.134620241729683     
 -0.320768117404469      -0.115959139942458       0.119303429936959     
  -1.79211632815630       0.430138888070337       0.103527216025614     
  0.394863142172839       6.585671999644001E-002 -0.651983413454217     
 -0.196396482730290       0.275076032722297       8.746497178615030E-003
  0.260560571058306       6.037824701691316E-002  6.652229479319011E-002
 -7.755160792951293E-002  0.363357260853039       -1.37478885343236     
  0.492921657230463      -0.181497796445804      -0.632873189287169     
  -1.07680960746157       0.335004222904666       0.225671115930016     
  0.179382725377897       0.111174391665536      -0.392454696361775     
 -0.420331422835307      -0.111070435445464       0.587055784411955     
  0.373143999448033       5.847686472115468E-002 -5.184671551739195E-003
  0.180380511952524      -0.589352990961675       0.260404801043314     
 -0.288960739782146       0.513079837800585       0.712244327894926     
  0.176624599604584       0.474696536645448      -0.104245606534489     
 -0.303678069125605       0.637813385159684       0.472163919727414     
  0.469271699800897      -0.636137564871432       0.244563695341581     
 -0.281627717326270      -0.676678077232462      -0.668632942702028     
  2.091408254700420E-003  0.342144360440500        1.67969474112397     
 -0.212262226651943      -1.048911042168550E-002 -0.167631565925134     
 -4.993742108762999E-002 -0.218086314496605       0.458882800416146     
  0.395231690149456      -0.528552159779776       0.535528688020738     
 -0.331196146091356       0.844648322036872       0.205637910948158     
   2.45273311847788      -0.821677728818850      -0.211646728430448     
 -0.336078071208950       0.534102736528909       0.245337187692612     
 -3.038088047326633E-002  0.230579822408724      -0.448106994193513     
 -0.356395871257823       0.160773028748100      -0.191635530888128     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0376803992991       -12.1353718642455       -12.8055853869548     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.22451981057228       -1.25786021312672        6.07491063223292     
**************************************************
     Configuration num.    274
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.952134127932640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11311316268471       0.320188937802746      -9.317285150702974E-003
  5.202381902131303E-002   8.09255299241786       8.410010710420403E-002
 -3.672990415177582E-002 -4.198925334113660E-002   7.81423228849099     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89991079654795        1.16265967058821        3.20911597614388     
   4.00805275948327       0.967509111500457        3.20377811429823     
   7.81573755535765        5.04548186927130        3.10793601395388     
   7.50274811151333       0.603733694498741        7.05930715691188     
   3.74175111033536        5.12009968068169        3.13222003971360     
   3.27902514984967       0.620767722071673        7.11715328843754     
   7.43141358175365        4.70534848058558        7.12731883561269     
   3.41944813318053        4.55521854827974        7.04034443733184     
   1.58908424516279        2.72576276184444        5.15467923893667     
   5.67986397105050        2.84774054709825        5.12362920392647     
   1.65625335388751        6.73413340527970        5.21104363959047     
   5.67460697545129        6.81319303253752        5.24257624732437     
   1.66343367582549        2.72408190247422        1.30201721280509     
   5.58943780163730        2.92345294897325        1.25594797356510     
   1.62829256407397        6.80650205591078        1.27283483935317     
   5.67205899809603        6.92499160405328        1.27548551784353     
   1.86641657437557        2.27570502291525        3.23489033277909     
   1.25717258662034       0.488815858217462        5.42040161289540     
   7.78876460109517        3.28263004422136        4.75363877595926     
   5.24826671661366        3.06035383365514        3.26912118061621     
   5.99018050258902       0.955172199110037        4.89098107721338     
   3.60871171942069        2.32988167994221        5.44737743817903     
   1.16023583291669        6.84560967475643        3.22103297536335     
   2.07977029245690        4.81827323657216        4.84196436057409     
   7.52108168118141        6.54256995093472        5.56803935161196     
   5.94974954822489        6.63918175043239        3.18723917193934     
   5.34732204846219        4.70932425090102        5.38097985214711     
   3.75472522428969        7.04239463273127        4.82276164316810     
   1.41835479059811        2.92684640394866        7.06733088359177     
   1.14838503903840       0.643638016580328       0.950473160305175     
   7.90101176667412        3.40300120234489        1.57176773732991     
   6.14022334761274        2.58188293395469        6.96098984470021     
   5.99798693236138        1.08563135802552        1.54866756371923     
   3.54493305095144        2.53308639933490       0.843581144685719     
   1.89998171850822        6.61146531018610        7.14950054067891     
   1.98989017712419        4.80161226438908        1.43751750045009     
   7.40675187812465        6.79037183900920       0.855208126348092     
   5.27853528812305        7.08529407650832        7.14765606662913     
   5.28501150675028        4.77268297787946       0.988002016640043     
   3.77120255147550        7.24785593854715        1.62320128754697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.994795007718     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.275848131843581      -0.343332747384183      -0.135932428962506     
 -0.274319641860077      -0.617067383488076       0.552898021681689     
  0.161782611828835        1.47918055088913        1.19235374176924     
 -0.517039909254189      -8.604934253816017E-002 -0.215780725562196     
  0.502188708400593       0.111504738248932       0.580811826885139     
  0.459083100016567      -0.363817050795651      -0.487270943500364     
 -8.392000445036325E-002  0.169538508759225      -0.389056265849031     
  0.314277614758631       0.189681839633796      -7.838614038961689E-002
  0.877382973505111      -0.583139633459761      -0.703082373424055     
 -0.148498382388105      -0.243674552028727       0.254374956865397     
 -0.274734224412568      -0.577031615072432      -0.958923154141772     
 -0.709011426563866       0.239211524285241      -0.718117453028060     
 -6.542697768487619E-002  0.130216704293775      -0.662900355649049     
  0.556653196006670      -0.689199480010759      -0.328598786608269     
 -0.177566539989075      -0.403624405028872       0.372045477758814     
  -1.83172003851620       0.524528571604580      -0.249410804958128     
  0.243870550792139       3.198513884290271E-004 -0.398938812457634     
 -0.333651487118385       0.371786780359002      -8.505687006962545E-002
  0.361291488160801       7.132579759239777E-002  0.135212335497969     
 -6.679305628645105E-002  0.611464532202333       -1.29627495735906     
  0.441319285224361      -0.492785803733417      -0.672477491692340     
 -0.997926905914387       0.282042042472497       0.243383480058892     
 -3.426920703985459E-002  0.227325346822255      -0.177382512427286     
 -0.441553703812825       8.713413971923237E-002  0.508493862756792     
  0.622373559143925       5.505782481852473E-002  0.105286263639332     
  0.103254820644268      -0.417015782636280       0.344245314594023     
 -0.225151529599498       0.234859798876060       0.617226663848766     
  0.201902255926812       0.506341891536210      -1.303562681378307E-002
 -0.535180214551252       0.583237191856372       0.430244141709480     
  0.427559743082392      -0.504932855065073       0.125474571438897     
 -0.598547617231336      -0.551429647105744      -0.497122534263169     
  3.194933539084096E-003  0.582231569278205        1.73193627237331     
  2.800328360556733E-002 -0.304685065854958       9.909002893692491E-004
  7.266682195096236E-002 -0.383648410676391       0.493284917084744     
  0.346700077847609      -0.580353610857431       0.337999561830662     
 -0.197896791690061       0.914319671388259       0.151659756987350     
   2.62971662248222      -0.978162368561839      -0.120593904768585     
 -0.368630391341679       0.652368826651787       0.170094948671192     
  0.194056484396358       4.685714095233748E-002 -0.228237550107394     
 -0.391219713094775       4.023979294525133E-002  8.796126047709596E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5331507275761       -10.0575137384417       -9.18764711661281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.21225317960679       -2.18182275020849        4.78383610713410     
**************************************************
     Configuration num.    275
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.952134127932640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06852049353150       0.360340231818041       9.469967057691411E-002
  5.203489032917374E-002   8.10099408024965       9.344564753628888E-002
 -3.624557475703102E-002 -4.143557289696603E-002   7.71119193265589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92193177166029        1.17646655762041        3.23954748966623     
   3.99562990724359       0.985321335592026        3.16636569939330     
   7.79749049816171        5.18814012051361        3.24301855626767     
   7.43967327646749       0.644990127108691        7.03737738799647     
   3.78398930774163        5.07488089857790        3.07252269457790     
   3.26280516088510       0.527135642285718        6.97765493794320     
   7.42017763706837        4.81452598044742        7.05515930881478     
   3.48271879841922        4.59869078440913        6.97655528070895     
   1.66275143367549        2.69901799365332        5.01599203229334     
   5.67301241603009        2.86310416198150        5.16733436139379     
   1.57033177813976        6.75110313697708        5.10068879710972     
   5.61862039354860        6.88007143661735        5.06350095985609     
   1.62326223492759        2.79488397031592        1.19164598481820     
   5.72192077793514        2.87149464150895        1.25337655379035     
   1.53899444837000        6.77002817638208        1.28321259945756     
   5.58021412180154        7.00539939035124        1.17339434998233     
   2.00065868941856        2.36377310902629        3.09549467157226     
   1.13145847851820       0.504001759776809        5.33245674928305     
   7.80941509819038        3.32930366061200        4.82031820245548     
   5.41966679073605        3.25728615479766        3.20308618098121     
   5.94545772442192        1.09060686078555        4.78603561499122     
   3.60317894181482        2.43725849734848        5.48888267173537     
   1.08130351258125        7.02285596626243        3.16645031369134     
   1.96916554459226        4.89097174388984        4.68369016370927     
   7.47088783424142        6.71496106101463        5.45882307862529     
   5.74437785426371        6.53183081459582        3.19515129592116     
   5.37420487420752        4.79204388791589        5.54215755310668     
   3.70188170261869        7.26527615275119        4.86141338163233     
   1.40488959795858        3.17935568448449        6.95601762652235     
   1.17429653477627       0.570412808464728       0.693889859132119     
   7.78359510416584        3.31439532051971        1.71681460767635     
   6.05523557897954        2.56529891555742        6.99238836569442     
   6.06054607292549       0.912114715337701        1.62231795079232     
   3.60391986180755        2.48057889727811       0.912550965258531     
   2.08470997080606        6.51088205349272        6.98522075900337     
   1.90853494497126        4.82055398012740        1.61435790446476     
   7.43131646990454        6.65853155108864        1.03233141416774     
   5.46983337645250        7.52984409181979        6.96946936766320     
   5.36227249360075        4.90130505607091       0.916806856744855     
   3.67488894204715        7.18778692649049        1.66546227317987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.963891945212     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.14300115352063        1.49858170218007      -9.800711908905675E-002
  3.176657062901526E-002  0.121668685355470      -3.275688983633309E-002
 -5.200644901748862E-002 -0.332542787224422      -4.068549790943768E-002
 -0.476877253391690       0.248126290508656      -0.547737350616315     
  0.122810514903986      -0.303285202919067       0.506894112140776     
  0.280278171901509       0.711264380752801      -0.102822172336835     
 -0.229376418243260      -0.180346081267986      -1.266503541988132E-002
  2.837648772856419E-003 -0.735376807921039       6.972701558901991E-002
 -5.880304973967692E-002  0.513014343724865       0.469526250159170     
 -0.177018234789897        1.16645871748914      -0.886219893144927     
  0.356291753094419      -0.431280045311045      -0.449526897580023     
 -0.663855526864096       0.988936487579090        1.31413021191004     
  0.627747207698005      -0.607705247763212       0.225362477940015     
 -0.237730921646143       0.353177207657030       2.944649482515403E-002
  0.570432679625279      -0.239566994546147      -0.862293089414237     
  0.153636766048606      -0.536863056271682        1.16093766666063     
 -0.167427647763309      -0.476928452713079       0.211753627428696     
  0.578705386077059       0.385572340264212      -0.163429832164120     
  0.360989427379591       9.822040078619437E-002  6.737265750039688E-002
 -0.552718678159888      -0.197555468492821      -0.256324182542623     
  0.480943715772777       -1.25252965043797      -0.855699704095498     
 -0.922571741005152       7.092150410502188E-002 -0.659055071027812     
  0.555970383072483      -0.759740895738745      -6.650217237473316E-002
 -8.732306598445107E-002  0.114150522765864       0.341665995189658     
  0.872983071344747      -0.589122100224365      -0.140810609178886     
  0.555593071937267       9.967607477411237E-003 -0.242693885288659     
 -6.700437968556694E-002 -9.367138282271724E-002 -0.153895101804626     
  0.204891853972528      -0.152692499089732      -0.327072940129919     
 -0.221654182414856      -0.135053588074921       0.269374712732409     
  0.656351235525234      -0.227431248991614        1.22387979828960     
  0.377212353861369       0.112706600977352      -0.773526956605009     
  0.363644603813919       0.572199864535438        1.56616186663500     
 -0.492114781826894       0.796933964814163      -9.618589928100273E-002
 -0.535985438598106       6.128184444354020E-002 -1.976472534725445E-002
 -0.700843903121528      -0.296801591466033       0.802156571118403     
 -0.333529747185940        1.06248138253211      -0.501878002366494     
   1.13229964876179      -2.047026674343080E-002 -0.547605060361182     
  -1.13921308709380      -0.877749977478346       0.711101409469558     
 -0.228946782278049      -0.833529030282253      -0.263414993041973     
  0.165251700890746       0.367460412901617      -0.812858117792217     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7705825305126        9.76607860343752        22.5296121794107     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.51253508804736       -2.43614815822821       -2.45208038537215     
**************************************************
     Configuration num.    276
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.939903753666263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11177956070097       0.307026754884034       0.154777833490263     
  5.316062723680234E-002   8.21182925679592       6.029427156248574E-003
 -3.642233724358147E-002 -4.163764597612048E-002   7.74879788784983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92891615750716        1.29724191279757        3.11731008446254     
   3.94054074049493       0.940087385287763        3.02177924187405     
   8.00803029799098        5.33336678790463        3.25923572384673     
   7.46382285642210       0.621214861238896        7.06398097954682     
   3.92651853989731        5.12102833329401        3.17195719841265     
   3.28236624542367       0.562750060099999        6.92297290256393     
   7.56235476604978        4.79372937267846        7.03315120410681     
   3.52751503877636        4.53349992661705        7.00544611025840     
   1.73470273566078        2.75278207405268        4.99980749839697     
   5.65445575193564        2.93245665485856        5.03408775326122     
   1.74158584479194        6.78181796265645        4.97615798011167     
   5.73879889840248        7.00548708000561        5.06397102061010     
   1.67971735095535        2.66519542333709        1.12512875388995     
   5.68809461397067        2.91774405430863        1.10968625318342     
   1.74389720204524        6.84085361487175        1.11789416517108     
   5.69537889911610        6.98653998990129        1.20135169679690     
   1.98453820931630        2.41996934538141        3.09328349486850     
   1.23271136874055       0.441609368326669        5.25749578290094     
   7.90906113240261        3.44682752392907        4.73819273491288     
   5.36557292284848        2.98106441256777        3.08064663537406     
   6.21369943392385       0.972675245364647        4.76892974560837     
   3.56007377365110        2.33444398272917        5.47109506310890     
   1.37254095271011        7.06159712110007        2.98865024365764     
   1.96968953143816        4.93031967005558        4.68534916763725     
   7.65266444493920        6.69408628036861        5.54353120365072     
   5.98048718129645        6.51827449831802        3.20382457659225     
   5.23915957903249        4.78459001485323        5.32639879879133     
   3.89141459307896        7.42132415736841        4.73083839714237     
   1.48396463628165        3.00477176423832        6.96597571283053     
   1.24926338310982       0.518253582535639       0.739233350745793     
   7.94103109407527        3.41217377213971        1.60460620458913     
   6.07770853077528        2.88512000608546        7.05015759236825     
   6.13222836311365       0.998631981249625        1.46317829106739     
   3.54123028850853        2.35146742867801       0.806761673665414     
   2.17323386336547        6.55997676920887        7.04589646854982     
   2.13086758833231        5.00773630941083        1.35634563401503     
   7.73130924103117        6.62484523141610        1.03826216987281     
   5.42384719141321        7.31457008232783        7.02628599597475     
   5.39504436276636        4.82734765005593       0.889012758766866     
   3.87695640766760        7.30471030327672        1.64051623338343     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.967685251642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.564058974820436E-002 -0.177250773580463       0.487633785010803     
  0.102532120932961       0.270394051573856       0.599256329665904     
  0.552604424901089      -0.565827463120516       -1.12027673936473     
  0.155838172369512      -0.246872382370666      -0.395425593258779     
 -0.310854562833532       5.316215011541614E-002 -0.992107020006667     
  0.190700736606484      -0.855845918170195       0.166179908206351     
  0.180911605008926       0.280803995416129       0.795380496322590     
 -0.271422271326711       0.296133814520932       0.689932903292148     
  -1.18600089510569      -0.145724710336154      -5.574477568968182E-002
  0.882370648278487       -1.11982697517965       0.238567034888529     
 -0.594750668484683        1.38252424837874       0.398469838300460     
  0.132675557231069       0.372586834613147        1.01338105477043     
 -0.169830808731858       0.933640160076891       0.275711650251865     
  0.251694312836712       1.582875352959774E-002   1.62845207961578     
 -0.382368473750893      -0.156529549635109       0.201867887815441     
   1.54538805550876      -0.473751924887240       0.295401601196830     
  0.216363654178807      -0.405259815161014      -0.157083635643873     
  0.217421965984414       0.262718143584738       0.315171980634803     
  0.165375377384039      -0.459424720152631       0.654628060729733     
 -0.502633509041437       0.815346688873861       0.223547549383745     
 -0.476198718210140       0.566685846158994       0.337365506162955     
  0.396259421689786       0.736959724566701       -1.00969895710238     
 -0.354455433111898       0.327153988016793        1.09359718472264     
  0.789387520138285      -0.365092511062460       0.205439198413160     
 -0.273968064215751      -0.212589808206262      -0.439186405639288     
 -0.175993206503911       0.285555651935047      -0.278875170947405     
  8.826961451727763E-002  0.140557356326755      -0.386050918329783     
 -0.382092694083589      -0.558895882044078      -8.842441414980021E-002
 -0.676765445606918       0.417393695952201      -0.847876056713566     
 -7.820330798869249E-003  0.334544634250332       0.183421587128829     
 -1.392125008915718E-002 -0.300837780275441      -9.918989308517523E-002
  0.390475614371420       -1.20394818847852       -1.49562237344292     
 -5.971082828098531E-002 -5.809299259049789E-002 -0.330508439440441     
  0.601020287789801       0.182274160175747       0.296393399517982     
  9.870744626596134E-002 -6.261017414637422E-002  -1.68048730139029     
  0.457783391082066      -0.943805036030457       0.660719226781847     
  -1.06316116463758       0.326938571366604      -0.716867975416500     
  8.823084460400035E-002  0.402803903544238      -0.346069558315283     
 -0.444253166766055       3.783854547239664E-002  0.258698492401271     
 -0.242023981223735      -0.116251720627013      -0.513233577701786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2595273403671       -16.4972339736599       -1.12810521094977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3889864031780        1.50630324774497       -15.2427103307328     
**************************************************
     Configuration num.    277
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.939903753666263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11209489293213       0.308853445805516       0.153357695638878     
  5.321331172065290E-002   8.21660744775420       1.370691381945156E-003
 -3.643754397282434E-002 -4.165503015452102E-002   7.75203309679944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92258010397494        1.30139857425312        3.11022208250420     
   3.93812465947521       0.943222849381771        3.01144318685537     
   8.02312725241942        5.34072650039619        3.24418237061826     
   7.46654687405519       0.618963256983950        7.06576263735681     
   3.93541441118204        5.13423501882185        3.18039268523628     
   3.28765045619163       0.561718742922486        6.92108609889076     
   7.56732248705997        4.79286086400039        7.03109377072477     
   3.52876471297946        4.53391867937615        7.00109266146430     
   1.72572982363440        2.74991182595771        4.99274537297664     
   5.64328130805328        2.92302290037137        5.03134741940847     
   1.75246672079010        6.79464855524245        4.99130703015014     
   5.74161332457690        6.98645520026997        5.05085420777875     
   1.68054197941740        2.68017329680089        1.11039847976810     
   5.68415103501915        2.92071829589152        1.10274596746367     
   1.73867818900194        6.85171354677093        1.11169479570123     
   5.69716741916498        7.01370823827985        1.18216892593508     
   2.03263511830679        2.40765206421002        3.10008685657868     
   1.25150473102774       0.439070491783584        5.21828796845503     
   7.95634197055859        3.45580011845389        4.76386339264966     
   5.38467955342279        3.01436430661318        3.06402490059352     
   6.21003213193701       0.949814967910518        4.76232019912656     
   3.57133864888210        2.34605516461676        5.46852225895751     
   1.39138403434351        7.06652414474925        2.98185513248290     
   1.97877414641115        4.97666150640342        4.66966004150114     
   7.69095820426132        6.66654683641476        5.53620184927587     
   5.96833278984100        6.53292953321491        3.17764079649770     
   5.21829786514624        4.79679931567817        5.33103343933990     
   3.87093086821110        7.41930113250134        4.72542668188082     
   1.45208097964333        3.01747083353419        6.96388293150859     
   1.25563375579248       0.518497830395028       0.738672284364924     
   7.93441884263590        3.41128679194537        1.60254345930233     
   6.06248206733932        2.89580948612170        7.04125810275452     
   6.14048597976680        1.01879467955268        1.48039139927599     
   3.54393074963804        2.36801046793348       0.820396551542049     
   2.21276374096797        6.57474999733658        7.05588663802588     
   2.13170611331593        5.03401338875471        1.35231227378811     
   7.72471610008137        6.60891739889357        1.05848703022357     
   5.43316867023305        7.35117970567496        7.01676488530931     
   5.37490321843636        4.77621641814384       0.881252185786332     
   3.87218553876493        7.30644822557070        1.65851716913974     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.832300034250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.219727918659156      -0.197093353487950       0.515433934307229     
  0.150434089237427       0.261591427989417       0.743758592828129     
  0.546817620011046      -0.476327842217606      -0.985273039521025     
  0.190789411289078      -0.106810964881435      -0.513220708312403     
 -0.460403828453249       2.869740197275902E-003  -1.18280983031439     
  0.205641455994841      -0.660165268108364       0.111620552145431     
  0.112313596618704       0.165751552977065       0.795302007314731     
 -0.320004521379594       0.222068716205059       0.766496028009838     
 -0.719989354272092      -0.140674466500685       5.760516129585458E-002
  0.800298312389034      -0.920715933295485       0.185657967448702     
 -0.609849874925926        1.41589875835679       3.215966504791750E-002
  2.415354319484786E-002  0.597016572677126       0.986076970040068     
 -0.157889782198302       0.800101116157441       0.589304426160401     
  0.281429144390686      -0.138693072722868        1.62912309906663     
 -0.213996440764124      -0.167938122279336       0.346945723874868     
   1.35163899818524      -0.709681845063705       0.642484125498808     
 -0.188598357497855      -0.176697884133657      -0.346016602513065     
  3.623868867242031E-002  0.430069369044002       0.680385782493369     
 -0.193131502250966      -0.446552405328362       0.380094599495535     
 -0.467047734874769       0.623804732726482       0.617316089325810     
 -0.418255398356794       0.720502426641853       0.353193540998886     
  0.195071515298894       0.665299433117830      -0.877783832184940     
 -0.539503529749593       0.394046031118390        1.04138567848600     
  0.831848864815947      -0.916615157707856       0.276218943234203     
 -0.582577390382915       3.912730692023854E-003 -0.417352673798802     
  2.689910758402677E-002  0.203210620852687      -7.380222257753241E-002
  0.329583593446535       5.858269817096860E-002 -0.472480990588715     
 -2.881778096685209E-002 -0.593934838862395       8.554827934810640E-003
 -0.425232298958590       0.330771355789792      -0.857394074951473     
 -0.127469794660848       0.420479200246777       7.007877402201665E-002
  0.162926177744499      -0.287832185860349      -6.236648569642191E-002
  0.498300565988524       -1.38436307928454       -1.58422146069631     
 -5.968503184783621E-002 -0.274912401148256      -0.533401045282867     
  0.499367474427477       5.573373419306351E-002  3.978663885533813E-002
 -3.926017134743014E-002  6.559399713499087E-003  -1.71701236227173     
  0.382837087086565       -1.23464215175544       0.648339922599200     
  -1.01558171175431       0.488327837091395      -0.939178844216901     
  0.174999358388289       0.277398844937604      -0.318960424023614     
 -0.421426496984270       0.786225903411132       0.212498878176844     
 -6.320205046801709E-002 -0.102450955455444      -0.799556685032679     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7756002719222       -11.6260976951420       -1.50294946034942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.71900898000393        2.05076373344538       -15.3731009377393     
**************************************************
     Configuration num.    278
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.939903753666263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11125124587754       0.311349390493580       0.153381499369499     
  5.326237040739677E-002   8.22062462074530      -3.567406117084136E-003
 -3.645687350641079E-002 -4.167712748096870E-002   7.75614542621983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91482230688757        1.30601693012937        3.10640453548222     
   3.93564036288302       0.947646538287514        3.00301695807334     
   8.03784351426589        5.34711238671877        3.22919025796751     
   7.46824230266737       0.616008373743984        7.06884637196316     
   3.94357508800836        5.14801181289386        3.18768165324636     
   3.29278922004607       0.559530559999403        6.92098799498204     
   7.57106078236499        4.79255128585182        7.03247226086403     
   3.52937911480211        4.53448342302208        6.99824550823231     
   1.71436398871893        2.74652902768475        4.98657482644210     
   5.63554498687903        2.91021329048546        5.03223253478956     
   1.76109664699326        6.81311904695918        5.00821634746884     
   5.74370180114524        6.96853898157862        5.04297906120808     
   1.67928074414270        2.69882438533452        1.09892122785132     
   5.68086069282134        2.92353080043615        1.10354253667388     
   1.73359004392810        6.86235640319171        1.10707940480406     
   5.70583713683463        7.03604374124912        1.16535323348846     
   2.07934216048344        2.39129340588921        3.09735559420034     
   1.26805992511234       0.443249146337261        5.18830945900351     
   7.99861557983150        3.45974502360466        4.79994204436788     
   5.39413062715126        3.05631651971856        3.05249594395385     
   6.20268920654879       0.939612875945685        4.76166921232872     
   3.58344178252777        2.36755683794209        5.45458965232325     
   1.40446329830771        7.07685770377126        2.98823174251650     
   2.00299158327309        5.00880815696882        4.65974328150532     
   7.71701159694623        6.64128535354038        5.52136266221057     
   5.95354791764246        6.54938224490604        3.14727974655498     
   5.20084397436243        4.81109120011080        5.32789849323224     
   3.85118375057390        7.40762738309889        4.72025725433066     
   1.41324798091560        3.03592578430541        6.95106984300635     
   1.26016824207704       0.522292263569435       0.737839003217732     
   7.92765385424972        3.40576071384774        1.60057744358014     
   6.05602347856085        2.88556590965310        7.01411350200247     
   6.14690934502604        1.03565410578111        1.49134337268719     
   3.55288519486905        2.38176876939860       0.836955272158106     
   2.24858666204445        6.58997097503729        7.04178289161093     
   2.13868055636079        5.04502659083069        1.36131720314041     
   7.70343560633829        6.59987340696499        1.06464367173608     
   5.44690551274729        7.38913991320595        7.00691793271405     
   5.34178039077338        4.73718682364921       0.879942481199857     
   3.86512785796154        7.30322303730389        1.66776887182955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.811868248144     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.376208722985160      -0.228909455179361       0.572704828264404     
  0.238681827731541       0.169634788547316       0.864758860629957     
  0.512204504939003      -0.391769949852522      -0.740001788916997     
  0.188738789511063       7.404543618135075E-002 -0.641019934575031     
 -0.588945130117305      -6.880452337918375E-002  -1.29141599710946     
  0.277779224384876      -0.376905903808240       3.302773288424972E-003
 -3.275782969950421E-002  4.311312555667539E-002  0.678884505920708     
 -0.341102870317638       0.138383537029057       0.696976632420776     
 -6.032726367449012E-002 -0.161782625341214       0.125018938673638     
  0.680881156395987      -0.645010713577584       7.230418338213718E-002
 -0.553915430457481        1.13060263423903      -0.348155636261284     
 -8.968296858905256E-002  0.761647982832210       0.836312344993698     
  2.542912056047662E-003  0.633889360792210       0.722900412710056     
  0.343398177244717      -0.327052707129477        1.29042698112507     
  2.945544704766216E-002 -0.260293840502948       0.375832812857746     
  0.957329507436559      -0.815610879157039       0.916997042764472     
 -0.677596241326936       6.827922998940530E-002 -0.405552209272143     
 -0.109029649341908       0.586432129396318       0.968457339154880     
 -0.677469831012097      -0.323325521320821      -6.093907849169706E-002
 -0.354983284893721       0.361721711716014       0.912134679813323     
 -0.334644059133025       0.774650547675739       0.292702552004351     
 -4.284997830116037E-002  0.462610393726419      -0.633138656413995     
 -0.706622626759069       0.397684327273682       0.756145198589864     
  0.704345663973267       -1.14596681908575       0.327781159700963     
 -0.747416872588421       0.164433835573076      -0.360953916921383     
  0.293452380254154       0.148505510240892       0.121924667765148     
  0.560215104338826      -4.978608478874869E-002 -0.411190549746610     
  0.267616838397031      -0.510136746778340       9.114629520043374E-002
 -8.104038807955967E-002  0.196406575973609      -0.589598455775217     
 -0.191049603947418       0.401345042265132      -1.019469906513828E-002
  0.250091991559112      -0.212963054347592      -1.897657313103284E-002
  0.519303649820627       -1.35422817872592       -1.14137922919887     
 -6.124565826340817E-002 -0.425150451887649      -0.624000445230389     
  0.291280168122253      -5.018400542052812E-002 -0.253667786179236     
 -0.261725877179154       5.181470155224147E-002  -1.32163486292746     
  0.158023437652107       -1.21493179083945       0.496938134465073     
 -0.822610277509387       0.575112181704886       -1.05115592126840     
  0.197514512518264       0.143387410032933      -0.181587907620600     
 -0.297409134927453        1.30561773605365       6.743712104712647E-002
  0.157115900390913      -3.238360676807163E-002  -1.06123744890984     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7924836289409       -9.78137426077876       -5.23897992431213     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.37406064919289        3.19596262644305       -14.2047973364318     
**************************************************
     Configuration num.    279
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.939903753666263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10992354292779       0.314305493386016       0.152221773634273     
  5.330587701060423E-002   8.22458944483930      -7.388169099791494E-003
 -3.647651924150291E-002 -4.169958628577305E-002   7.76032502703908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90646705554676        1.31044237860031        3.10270479220042     
   3.93402362829915       0.952903852938681        2.99590016668855     
   8.05213081046458        5.35218131785149        3.21365998959825     
   7.46796447385324       0.613299643019711        7.07005658428809     
   3.95133036571524        5.16145855088028        3.19327765153764     
   3.29784243061598       0.557527985543496        6.92146842841612     
   7.57382774552053        4.79224623850157        7.03499190952278     
   3.52915707734633        4.53516083047819        6.99685262829075     
   1.70306712178627        2.74255879013898        4.98207836842619     
   5.63145686173847        2.89546475580938        5.03235491808459     
   1.76701770984781        6.83494047079296        5.02305598212619     
   5.74615149906871        6.95440663636822        5.03953104954579     
   1.67666534422789        2.72006207173562        1.09047258047266     
   5.67850133326786        2.92450698251382        1.10946419280977     
   1.72855962820417        6.87152998398236        1.10529948054128     
   5.71814598863393        7.05444149604093        1.15199075158729     
   2.11494179510181        2.37529161127910        3.08303012688075     
   1.28155779671752       0.456989856486531        5.17237581824758     
   8.02941405081180        3.46009301823578        4.83571045686788     
   5.39746064041962        3.10464936330378        3.05013607837003     
   6.19191531426867       0.942347895863261        4.76415463029512     
   3.59384304060947        2.39713847095799        5.43090132591954     
   1.41274383245225        7.09226292183202        3.00306652606577     
   2.03706938884417        5.02402112562046        4.65493630311770     
   7.73040996996653        6.62088967791430        5.50002618480460     
   5.93776446976431        6.56797821573640        3.11707186301190     
   5.19131677959910        4.82697784059443        5.31720482588040     
   3.83535281055390        7.38736213823035        4.71629103335545     
   1.37369105468222        3.05644341466705        6.93023016322765     
   1.25992939264123       0.528000313320572       0.736507544374984     
   7.91946710377938        3.39756916209643        1.59765692476290     
   6.05905661158099        2.85613372103120        6.97160472003920     
   6.15166871317170        1.04739392167556        1.49343189058125     
   3.56678017861659        2.39132178857538       0.851747750527487     
   2.28109669859764        6.60712157222065        7.01021555067697     
   2.14641807709977        5.03975377361916        1.37734535172709     
   7.67211957352909        6.59888985444013        1.05764785656446     
   5.46356380863374        7.42876907294527        6.99705161601724     
   5.30156931975016        4.72051452386309       0.880274089297369     
   3.85676564506894        7.29642871210612        1.66078310875065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.842775729805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.501438191812373      -0.261592352562462       0.647792873425628     
  0.316346974725155      -1.317222487015154E-002  0.931609729011495     
  0.437638943581975      -0.313011223782147      -0.450499568513566     
  0.160900332981421       0.267464155573829      -0.768532788942189     
 -0.673261397169960      -0.134278792375054       -1.32930985699277     
  0.389385685651140      -0.106365330416287      -0.116031574950258     
 -0.247536472213976      -4.076980766850218E-002  0.459651812423115     
 -0.309534562108166       8.663890347226097E-002  0.488681296005385     
  0.651946965772191      -0.180901027554625       0.110463808115276     
  0.567978638258713      -0.310879811570064      -6.956597151608553E-002
 -0.445967785997882       0.621314243953672      -0.724101425553078     
 -0.187045884985867       0.851216244510383       0.637608425480753     
  0.231507380317137       0.445513555409038       0.734308023651433     
  0.361534973762988      -0.291831985749544       0.807070835871829     
  0.315143869109002      -0.383924761442806       0.308815488396786     
  0.455350868184348      -0.860767469301602        1.06301105914875     
  -1.13541619651857       0.273027212381835      -0.345891071927944     
 -0.197481151288313       0.632340580048245        1.13216379144021     
  -1.20983262388526      -0.144476449024468      -0.557271710860110     
 -0.199496894259261       2.768700642127005E-002  0.980311461784351     
 -0.234918675478669       0.729377315804233       0.150946812111685     
 -0.272411086736569       0.187078913774485      -0.348095162655447     
 -0.833716727857292       0.345873181110070       0.391910582026235     
  0.422344933893502       -1.02590825379283       0.389859527597172     
 -0.782360938305784       0.268959821275811      -0.281495346341249     
  0.576989204390448       0.127418189306900       0.269201059583697     
  0.731926049556422      -0.179659297811547      -0.208150211025934     
  0.484520345903756      -0.309604858532039       0.128661015430849     
  0.307382629183256       3.949736065543214E-002 -0.125152278121561     
 -0.189852520353090       0.292423577278993      -4.629035365618799E-002
  0.273332968418378      -0.106557893000706       1.463987126315305E-003
  0.476359926963613       -1.14063307907026      -0.333194516489326     
 -8.156853102743043E-002 -0.464804295718777      -0.601290402996184     
  4.750306497847427E-002 -0.122360851320664      -0.518752937498402     
 -0.532109731191632       4.967834123145941E-002 -0.681687633508928     
 -0.162615144961927      -0.942483169841749       0.265021585477766     
 -0.475923267696231       0.581429024252494       -1.05836450935800     
  0.167790962527897       1.786614122091515E-002  1.466964661744472E-002
 -5.216027247742365E-002   1.35229327168840      -0.111406997195134     
  0.333580153463876       0.131027259166711       -1.19720826207879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.04403969552873       -12.4452926372948       -10.1607504784689     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.55670623650331        4.46662347992952       -12.0577038469842     
**************************************************
     Configuration num.    280
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.939903753666263E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10756842166500       0.318600141341070       0.150149539454158     
  5.335286364912920E-002   8.22914979111196      -1.112808138961722E-002
 -3.649300417442299E-002 -4.171843169364432E-002   7.76383217191407     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89765793936671        1.31451906992289        3.09952586461460     
   3.93244666224824       0.958253960345466        2.99109526753139     
   8.06544134959680        5.35827003374884        3.19567086801958     
   7.46692643640731       0.611277474048488        7.06825376579298     
   3.95779221206648        5.17539486458134        3.19550469310587     
   3.30324794961334       0.555598314610271        6.92102361419822     
   7.57472485170519        4.79415222351593        7.03758625128048     
   3.52874061713117        4.53603304873968        6.99533859162660     
   1.69408524959553        2.73877906170112        4.97867076164963     
   5.62893515102499        2.87988783456508        5.03131941625373     
   1.77109260892433        6.85936500890147        5.03371250895456     
   5.74890722735065        6.94531707226562        5.03735589420514     
   1.67491468632126        2.74319991559061        1.08503095267048     
   5.67634101541799        2.92568984417070        1.11886570330903     
   1.72387068929934        6.87961985709497        1.10476135214663     
   5.73191883575392        7.07127705018404        1.14226011176814     
   2.13201725762710        2.36275265028931        3.06330356870209     
   1.29387291253433       0.480838584646421        5.17484531842860     
   8.03818406363371        3.46011066045075        4.86199742320044     
   5.39636620150802        3.15361229451253        3.05719750812854     
   6.17788542387116       0.959269439458611        4.76938606589891     
   3.59701791252144        2.43152736304001        5.39861695986662     
   1.41006799821796        7.11060896530082        3.01780075561476     
   2.07631050931623        5.02327726186358        4.65488968932673     
   7.73242694027260        6.60621163129048        5.47138789904284     
   5.92737481189747        6.59035358296847        3.08949780978059     
   5.19027912887997        4.84140663426032        5.30020793769816     
   3.82325403709315        7.36423190536453        4.71243520651922     
   1.33859256273661        3.07609789551297        6.90881321957852     
   1.25542519643662       0.534412794040445       0.736227703169870     
   7.91249049180685        3.38893811721047        1.59423371298348     
   6.06922428415952        2.81268651192243        6.92476355635199     
   6.15479217419765        1.05309846541055        1.48462123231058     
   3.57929474289902        2.39797317805793       0.860824889897081     
   2.30348426404312        6.62966654235843        6.96813035094674     
   2.15085193500355        5.02275305495487        1.39526364882098     
   7.63460127744955        6.60856155922544        1.03820743724070     
   5.47992606400279        7.46688849019924        6.98572539509403     
   5.25832223368313        4.72760378099784       0.879316067293814     
   3.85125994336328        7.29230841917106        1.63490323676973     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.864469808039     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.588808030121608      -0.259505299280411       0.703919966890940     
  0.346527044047369      -0.202056345031412       0.924267227870696     
  0.315785811710775      -0.281732616820407      -0.128864939370065     
  0.122478912925998       0.453625449566374      -0.859973394580862     
 -0.691909256755025      -0.179727872425257       -1.30819118101078     
  0.514095738201835       0.121173502102349      -0.185768543853253     
 -0.496786885624009      -0.100196013973775       0.159506850611933     
 -0.262919580949560       9.576074423580033E-002  0.191309359715699     
   1.06752154445243      -0.128579964727690       2.601029782851295E-002
  0.496225390830631       8.354452011901162E-002 -0.231767978665784     
 -0.341158567414809       4.162585883124572E-002  -1.08481363321559     
 -0.258342818066631       0.856377776329571       0.453893433517265     
  0.418275884269009       0.243207900552598       0.692199623291661     
  0.305913112343771      -4.263257071253227E-002  0.381067931259822     
  0.557139645050250      -0.437305128729836       0.213861751908090     
 -0.104247886532067      -0.851612289000315        1.04422774990852     
  -1.43401489151168       0.374630846954550      -0.260086134324444     
 -0.232272519912850       0.526999626468398        1.14013169745185     
  -1.49943026827852       5.800628129529943E-003 -0.960367267602402     
 -4.159383794993073E-002 -0.339044024103093       0.803918748261296     
 -0.137508369438675       0.543823117606646      -6.299223870984816E-002
 -0.410828172276732      -0.104279651912284      -6.325994484835366E-002
 -0.872284047612775       0.271599829804740       9.586677067767346E-002
  4.285971424198241E-002 -0.660019263665753       0.452408529902516     
 -0.726950154595253       0.336709384600936      -0.178895805277069     
  0.784779474724726       0.135443910545967       0.379333141561253     
  0.813298610892746      -0.294153377523763       9.230419900514915E-002
  0.645508172706879      -4.541156476057860E-002  0.108915630811488     
  0.677083227439517      -9.721272154864236E-002  0.357447232034748     
 -0.133256375843894       0.131229317712284      -4.047277154129217E-002
  0.225049540639893       1.882077282021629E-002 -2.782251456445201E-003
  0.397953575676627      -0.804153920514349       0.552383816023564     
 -0.125592016843719      -0.377902804395014      -0.467382711892022     
 -0.126928545986059      -0.162868284454374      -0.705654482798358     
 -0.752977869918955      -4.513063040856597E-002  2.025625232640270E-003
 -0.489849402307748      -0.549300027302195       1.667566371541792E-002
  2.980318428659787E-002  0.501876035213170      -0.995257021807385     
  0.104908524547753      -0.101330261391328       0.190207121800240     
  0.290324356858008       0.975943343620617      -0.240174514971732     
  0.385622221785096       0.341356224732058       -1.16527180064319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.83461359497054       -18.6518981907963       -13.4078857766506     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2190579072207        5.89229415884621       -9.94262532494678     
**************************************************
     Configuration num.    281
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.988938416777179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10406354724093       0.323771048889337       0.147255274491071     
  5.338768447085796E-002   8.23247253717711      -1.397855065305145E-002
 -3.650817001059551E-002 -4.173576912351969E-002   7.76705868092543     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88815032719866        1.31796634394526        3.09663700380131     
   3.93076861899291       0.963847115354209        2.98787021527166     
   8.07802914403084        5.36311694770646        3.17628559746960     
   7.46428628665230       0.611514774493743        7.06424896204803     
   3.96355333781720        5.18790436950030        3.19498117111287     
   3.30966082585158       0.554476388702071        6.91975655633301     
   7.57352888416158        4.79581043663477        7.04001804481973     
   3.52783146299310        4.53692581140998        6.99387666665014     
   1.68938844288854        2.73464029099219        4.97609825476866     
   5.62789618821410        2.86588068291353        5.02861617674034     
   1.77359544355390        6.88320302327779        5.03944223652125     
   5.75061261830142        6.94004517915842        5.03756466681987     
   1.67485505566901        2.76783579917473        1.08396088566459     
   5.67573159301095        2.92694249535834        1.12837456020530     
   1.72000682771847        6.88442288205920        1.10688942578151     
   5.74427116295306        7.08475646736901        1.13537211421480     
   2.12542769492788        2.35684360673771        3.04253167154396     
   1.30303941602663       0.513600126972677        5.19480869050599     
   8.02217610698238        3.46015740690107        4.87278028794858     
   5.39496990491883        3.19647920660421        3.07064625823931     
   6.16297914163190       0.988535484861609        4.77388223242917     
   3.59322196624180        2.46252268832947        5.36371000782010     
   1.39423194993454        7.13010623606883        3.03650389463973     
   2.11391574846827        5.01299591254038        4.66150532407384     
   7.72469869567722        6.59555499044352        5.44021029622875     
   5.92785342007921        6.61449296032028        3.06697676242257     
   5.19959127303890        4.85034436195908        5.28064248000257     
   3.81903456546753        7.34184811043962        4.71333503797933     
   1.31644214727444        3.09004704969592        6.89374323840257     
   1.25124036189654       0.540742831923684       0.738580822174705     
   7.90854376448202        3.38204647679528        1.58998406972922     
   6.08336666687728        2.76061530727666        6.88722905289596     
   6.15601304853610        1.05189579255077        1.46831649934778     
   3.58655973316877        2.40209237865262       0.857826483167095     
   2.31382655796727        6.65408882881267        6.92690677329233     
   2.14740912553347        4.99814971430024        1.41430184785464     
   7.59933879580105        6.62560276518540        1.00730784437585     
   5.49614714475724        7.50170957160656        6.97716483896611     
   5.21508986031253        4.75028934840451       0.876063283579849     
   3.85023970347421        7.29200178262111        1.59413821025024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.882607371917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.654003868880963      -0.218826561752205       0.735104028004842     
  0.295277149197023      -0.318234382732726       0.852154378103004     
  0.154448895782850      -0.297209455410854       0.201937787562580     
  0.143348920710408       0.593788661374466      -0.897283768466356     
 -0.648821317729268      -0.195247875084217       -1.23530223337060     
  0.600648561911512       0.286332692854912      -0.180781898804609     
 -0.699825154640960      -0.142231943778983      -0.179264133924536     
 -0.237812282696778       0.149846770965766      -0.132276818405738     
  0.962719898315097       2.268973723172055E-002 -0.101866704497645     
  0.480015425406921       0.529544571951251      -0.333305509215721     
 -0.309176328708362      -0.397468888417871       -1.34585021035390     
 -0.257904197996997       0.794265256438330       0.302020483773209     
  0.534285353386410       2.204458328132683E-002  0.607906446615611     
  0.192950456941203       0.249374927604775       0.102157021463778     
  0.692836549626701      -0.351146925637700       0.124805848159113     
 -0.629831643844510      -0.793152547254780       0.913559160738349     
  -1.45773862304791       0.340894066091580      -0.180794740854686     
 -0.210458330094391       0.293601918854624        1.01057713436612     
  -1.32805111737280       7.031725033826809E-002  -1.14997696732824     
  6.217674184690964E-002 -0.673598204675597       0.449299366260415     
 -6.824981152571415E-002  0.191688532547844      -0.307390765951077     
 -0.419320204730415      -0.332859616722162       0.151623200254786     
 -0.790540566794859       0.182689956896883      -0.157709338035157     
 -0.311935220221488      -0.277912157159642       0.460885044089539     
 -0.633690203736042       0.375651972780330      -5.665130746774022E-002
  0.849000080130349       0.146723007951452       0.462547918958356     
  0.785177555689768      -0.362177621565916       0.414831508376121     
  0.737389490765961       0.224273527752277       1.044826530948363E-002
  0.924330788842994      -0.159128704671643       0.713797138130709     
 -5.737151620205955E-002 -5.550112034506445E-002  1.851139540831826E-003
  0.103959467336615       0.141919859407232      -3.115447491661263E-002
  0.294195633746447      -0.414769680164001        1.25716495373578     
 -0.195349303086820      -0.191216277236272      -0.261779046350779     
 -0.199611935569387      -0.164691981402851      -0.735791733399492     
 -0.877397693490010      -0.217868718277443       0.595142040776336     
 -0.724559670184144      -0.148705872198229      -0.184952392423714     
  0.617290035603890       0.350135183200140      -0.878620732019423     
  7.925028659629508E-003 -0.223325580563106       0.270222864173617     
  0.663304366060629       0.437465317220826      -0.282273244081435     
  0.304525658174983       0.531068142315712      -0.966462912859025     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.418158841005936       -25.2921665354503       -14.5637102087186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2337765839475        7.35548152956795       -8.43007919166930     
**************************************************
     Configuration num.    282
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.988938416777179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06648830489581       0.476973729389751       0.100389508929873     
  5.312289448302040E-002   8.18022455256146      -2.975898865839956E-002
 -3.640353456784565E-002 -4.161615094821320E-002   7.74479764665105     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82618379973412        1.43726107006015        3.05413052362229     
   3.95163602447357        1.06253551010414        2.98966860918811     
  9.501652022356501E-002   4.93317998844805        2.90789767043619     
   7.50021273212053       0.735679765953151        6.91019928384381     
   3.99852624024563        5.28774814507086        3.06454791688185     
   3.43522424004577       0.620816456941256        6.85687257600477     
   7.47092325683796        4.82200568791601        6.92990718129561     
   3.48801471492514        4.58106756609774        6.87923064961792     
   1.62406667534669        2.77467314850186        4.88671275210279     
   5.78519160727806        2.98965842391134        4.97545420433043     
   1.68991030000793        6.90017090032674        4.93738508244962     
   5.78925709570810        7.05310319913726        5.00785582854426     
   1.70555789763832        2.82256492700159        1.11768863326173     
   5.73600622465143        3.02208594640101        1.11452103580361     
   1.73243080434248        6.93111935899575        1.05342447509607     
   5.79476043630486        7.08063090305910        1.05790356789620     
   1.83652420044127        2.34557677843008        3.01845588900757     
   1.30383220342408       0.521453076323604        5.39175034754738     
   7.83885055584029        3.49407650170101        4.65148236617092     
   5.13572509613196        3.22948553717033        2.95659366183718     
   5.99711634568752        1.09467156892548        4.58113467590895     
   3.54996977156028        2.39505132724076        5.16762356032578     
   1.25142994479881        7.12175623571941        2.99909764994983     
   2.15126355343960        5.06654293252467        4.61189754263557     
   7.67790277602434        6.77423594796427        5.40485707343044     
   6.09338438398152        6.71257075301231        3.02776469790684     
   5.39859947948325        4.86512182004486        5.42850301844203     
   3.83407356180576        7.38167415611938        4.48744152074941     
   1.54743021595792        3.22809923587583        6.81728842970887     
   1.19635282001698       0.595033656245414       0.848052002090418     
   7.86879468722611        3.67133678166619        1.34509144551022     
   6.05880896019459        2.76251669776178        6.96167247796121     
   5.96499730016668        1.13172856366088        1.52518498918023     
   3.58310852232380        2.57397961077580       0.789208942186455     
   1.99883192644957        6.50306349397352        6.87677272942481     
   2.16143494824273        5.08179454614036        1.48576131134249     
   7.63240593910795        6.81033704639080       0.633244466877952     
   5.40072234339013        7.40335434107805        6.86219749546697     
   5.48185546296922        4.90920321909091       0.844701811973949     
   3.82781523982593        7.48680993044300        1.34895103011026     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.109737864477     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.553153159083612      -0.869720417484643      -0.351581417919610     
 -0.126697776760439       5.657424599088278E-002  0.245925849033738     
 -0.422114699212080       0.644273437562275       0.366387889693997     
  0.117884716254274      -0.515076910859122       0.652546193490349     
 -0.234877323010927       0.211500608903668      -0.418683096443595     
 -0.445758332259251       0.131504147304450       0.122047515734653     
 -4.062337083238091E-002   1.11670726887045       0.110599860788381     
  0.321447177752271       0.479598256307784       0.338308196389782     
   1.70004693136117      -0.338024877516928       0.520339129613080     
  -1.41774004097959       0.203689792010756      -0.299905531536279     
  0.388838790907393       -1.02572321719237       7.042039791884900E-003
 -0.364352469084310      -7.173981314045719E-002  -1.12435400908554     
  0.226407266140255      -5.798833424534600E-002  -1.08241788971530     
 -0.695159628451010       0.387315417324614       0.307113116237934     
  5.529623864910315E-002 -0.257364031192971       0.302080140188965     
 -0.793030155372686       5.874277323513227E-002  0.178349752711901     
 -7.168315091192291E-002  0.219797455032664      -0.157805804077287     
 -0.347020319988844       0.866959637442208      -0.152501252552175     
 -0.572957986303683       5.856642369541196E-002  1.573529201728770E-002
   1.05695802253099       0.107235035477478        1.09352850549028     
  0.629984266071218       0.200864287468447       0.727357574295132     
 -0.220546821209707       0.425591145234920       0.502598556865401     
 -0.351314333138957       0.422408063695644      -0.174562697034833     
 -0.230033526047006      -0.798473827773288      -0.253897253643767     
 -0.529018885381774       0.373587960320251      -0.427152234852171     
  9.695775765664788E-002 -0.141253225396387       0.289098695169706     
 -3.384090999883715E-002 -0.161026702537143      -0.906224826891166     
  0.541802469609013      -0.247489066204262       0.944605678775121     
 -0.680350983394484      -0.497375340508198       0.300141394096761     
 -3.824719163670489E-002  0.346023045478527      -0.761970114225964     
  0.320826213938104      -0.676718048989037       0.635585840219931     
  0.337132262042766      -0.858166201082972      -0.552628048450465     
  0.921069380524317      -0.122288626842499      -0.644280834586061     
 -0.295065257656325      -0.335572132605701      -0.357984734764952     
  0.606877007679680       0.675869553953759       8.335013260666173E-002
 -0.215095194574106      -0.569942230045482      -0.321681364407634     
  0.139986960009932       0.356756677060278       0.679543680131384     
  0.187191356543029       0.482347441759524       0.208655245634615     
 -0.642100879921063       0.304905664162576      -0.369571552337702     
  0.554845599359018      -0.591716651992248      -0.228448459488603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0802182177375        1.03886964542016        7.03201165320335     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.21940017247308        6.07230221869273       -11.9045548614031     
**************************************************
     Configuration num.    283
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.988938416777179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06209043198391       0.495615169590269       9.601502233682682E-002
  5.306153236870075E-002   8.17103104172232      -2.936998756292722E-002
 -3.638728830377010E-002 -4.159757838414461E-002   7.74134127821646     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82265860395673        1.44736509090623        3.04741055477213     
   3.95761102544541        1.07200121726401        2.99390920013647     
  9.685718359346235E-002   4.92283783144952        2.90655015358300     
   7.50567391765468       0.746804661852081        6.89990271363107     
   3.99888177304419        5.29574293607277        3.04807834262885     
   3.44547116237243       0.630140787236672        6.85130997802512     
   7.45760281988147        4.83095992621163        6.91658917773934     
   3.48205488603417        4.58955071734294        6.86656245244908     
   1.63799596733251        2.77681798355715        4.88320327759443     
   5.78932219275625        2.99801031737082        4.96600546882373     
   1.67697013749686        6.87989184580050        4.93722405937520     
   5.79019338994746        7.07410488451145        4.98620075245563     
   1.70299614268824        2.80611524495026        1.10750230818702     
   5.73841697426997        3.03400451683208        1.10774112105017     
   1.72539510993777        6.94012823504028        1.04783724832709     
   5.79966350092110        7.08346807980576        1.04259343209731     
   1.86653253817287        2.35519306177960        3.01676394548811     
   1.29259537749318       0.518794437102762        5.36037355829274     
   7.80908357629817        3.49420324667893        4.69382946596283     
   5.11688935582980        3.26696207982185        2.97541536613285     
   6.00503459765183        1.12313795331002        4.61897567399920     
   3.53662663829075        2.39678501621617        5.18336655999891     
   1.27961910518992        7.11246701064122        2.97396487681434     
   2.15548666702181        5.05942557078883        4.55953260321766     
   7.69537166571912        6.81757679163283        5.41135992249675     
   6.07780435190617        6.68694977964496        3.03291963385254     
   5.37489966981773        4.89746745729808        5.41086776504080     
   3.82678507082912        7.36292903852769        4.48738954605331     
   1.52856445842396        3.22919139998390        6.78019552608570     
   1.17159278854142       0.658201150583953       0.826098116530146     
   7.89512450140523        3.69576802446204        1.34069375056151     
   6.06483762386391        2.77339220904781        6.92078826797701     
   5.98267387285880        1.14089757785410        1.51991068930068     
   3.57557974535909        2.60735631375101       0.804300314185537     
   2.01308901568528        6.48667160767676        6.86019633167640     
   2.22265304488496        5.06948199715651        1.49673333226671     
   7.59823178433126        6.83329897653703       0.665842190706771     
   5.37406080148907        7.39197317182775        6.84266921166347     
   5.49881451490541        4.92145020514870       0.850332944332142     
   3.84300605196961        7.46019141804035        1.37756601038003     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.098529350791     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.739770831214236      -0.741621612311094      -0.140876470340917     
 -0.181504409652507       1.798287712221818E-002  0.262110890533789     
 -0.280921162063826       0.582848569367002       0.371148089871622     
  2.521904688110234E-004 -0.313206373828068       0.475848383178981     
 -0.200788540883393       0.351026504939206      -0.273433275130257     
 -0.520468989610315       0.123369400228624       1.750609917439806E-002
 -8.215080420110012E-002   1.12729301345359       3.533008011962970E-002
  0.433556027407452       0.381757956885765       0.342099379788283     
   1.19832748583980      -0.322040666560430       0.408879507225436     
  -1.61866144205642       0.700607131978680      -0.267886182690133     
  0.601319754973676      -0.839206763432372      -0.285614190453182     
 -0.485907110942121      -0.285593217696229      -0.930028602363208     
  0.438390570980686       0.110700898052167       -1.00302036688260     
 -0.759051342135108       0.461953255864442       0.327521970554082     
  0.338679262147882      -0.466184247571552       0.298453091604657     
  -1.38204860755145       4.363490689773903E-002  0.525662582855506     
 -0.367518944086048       0.135337847463579      -0.154729729817455     
 -0.252144241698719       0.759494057861525      -4.587228630432105E-002
 -2.846276043068250E-002  0.140898079983546      -0.397019676766926     
   1.37254420807011      -0.452803283406348       0.779959570324050     
  0.574035335828051      -0.146903595127256       0.329765928992444     
 -3.938869336516850E-002  0.318660338786659       0.449553504054060     
 -0.581797634403810       0.533971167355240      -0.165789290578751     
 -0.491024222870003      -0.776018059718696       0.123987281671582     
 -0.671322653181860       0.218658980393162      -0.487726694924235     
  0.365936128134833       0.135685029625132       0.200082099380758     
  0.150818869286486      -0.429023417289004      -0.752891924922674     
  0.586469299302095       7.994190402232951E-002  0.928803443368870     
 -0.522409148441258      -0.400930966007357       0.629641746522258     
  0.204155327617053      -0.274719124996492      -0.614184150839607     
 -4.464853307736295E-002 -0.626453831524827       0.637636834314609     
  0.221402779278896      -0.796746042963354       0.105260294610407     
  0.744626723586166      -2.152373413003696E-002 -0.587549100286764     
 -9.389630474043588E-002 -0.590080481213581      -0.546362014132337     
  0.395226083167656       0.840273162198379       0.434663441298924     
 -0.871493165059803      -0.221661137596280      -0.739310549386011     
  0.865475650999505       0.232496498430543       0.347596024701602     
  0.341722863097852       0.515337111664632       0.353189750789951     
 -0.569341605829239       0.166891423584887      -0.508514434100932     
  0.455854642910980      -0.291177574575033      -0.437946646460968     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5983424011248        1.79521044100330        10.1349343324298     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.79361047275156        7.13574494752248       -11.3308204164438     
**************************************************
     Configuration num.    284
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.988938416777179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05887024394417       0.513690227228805       8.958676815894008E-002
  5.300051992206550E-002   8.16170765000977      -2.923624250603355E-002
 -3.637706000174780E-002 -4.158588549316079E-002   7.73916522222642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82093554079704        1.45547016665034        3.03866257232550     
   3.96367600077454        1.08204864878856        2.99876631829521     
  9.797576956971303E-002   4.91234248201627        2.90639932001247     
   7.51157224066457       0.757246341780736        6.88876267989685     
   3.99988193115314        5.30333120783271        3.02968171273317     
   3.45557255760443       0.639470141202403        6.84627097229206     
   7.44522916984837        4.84151788548400        6.90317890531214     
   3.47755145142025        4.59870609002681        6.85513495577906     
   1.65826559705783        2.77807977438862        4.88101584919108     
   5.78743181834472        3.00921368246924        4.95369537169892     
   1.66691914493728        6.85631540117607        4.93625806155255     
   5.79062667209005        7.09207121948718        4.95997728097131     
   1.70311285780613        2.78813803861789        1.09299494431975     
   5.73765954997410        3.04797705098081        1.10113401145160     
   1.71842124137752        6.94789110987133        1.04291463560540     
   5.79841054406154        7.08516355246788        1.02903461532668     
   1.88995278960259        2.36803871737496        3.01298082735895     
   1.28050783662337       0.525640239733698        5.32831183348184     
   7.78272610796982        3.49483148589583        4.73070709638302     
   5.11916642409011        3.29693764627957        3.00496982628589     
   6.02211043787980        1.14938379862654        4.66185091290249     
   3.52257482783096        2.40363737273562        5.20567548002979     
   1.30059019716357        7.11435200109115        2.95144810705863     
   2.15542540901233        5.03887605665562        4.50744134231203     
   7.70102635528551        6.86375011144195        5.40725066423315     
   6.06773760479770        6.66377879334889        3.03798827962739     
   5.35188813871362        4.92218192625080        5.38041887868656     
   3.82641588207734        7.34468772877323        4.50198476817478     
   1.50104961720044        3.22543587980919        6.75500787931744     
   1.14843310149857       0.716108690148862       0.799394164453111     
   7.92458822222201        3.71052606222263        1.34344159664754     
   6.07807291536141        2.77210530439944        6.88467865935307     
   6.01082386411176        1.15530216247800        1.50172910673691     
   3.56674374560819        2.63208592554647       0.812196153960208     
   2.03337794621546        6.48142794241039        6.84815500393292     
   2.27315446035528        5.05276483217377        1.49825775105971     
   7.57827424298370        6.86002289169115       0.702308589931954     
   5.35153913184185        7.38755046080938        6.82517814014464     
   5.50927457207410        4.93532278186942       0.844518674316319     
   3.86798405788902        7.43115384599366        1.39888114299010     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.982062777162     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.888254365701818      -0.560313378316427       7.660458327928356E-002
 -0.202690702564944      -1.484863060975943E-002  0.267546950495422     
 -0.166259139420751       0.472225428655108       0.352863921064291     
 -0.135405818222000      -8.400571398477408E-002  0.319847275574483     
 -0.148798577895335       0.417760056117606      -7.837061246084970E-002
 -0.583983440361399       9.428903601568887E-002 -7.456134337289713E-002
 -0.114081094397895        1.08308497946794      -2.157631458121100E-002
  0.495852326709735       0.266280974462027       0.323929355841478     
  0.478614636543706      -0.289885302211235       0.304207394306933     
  -1.64733621115050        1.03257744212276      -0.159373180929744     
  0.731790082389581      -0.477150163241119      -0.517334559433402     
 -0.610332680767652      -0.403185749765351      -0.588154053154071     
  0.542824648375992       0.299209323667362      -0.854080056327535     
 -0.697339006666887       0.431857795451309       0.273358034811020     
  0.544366247224847      -0.641003087742281       0.233786187404012     
  -1.70897448228532       6.183835734072256E-002  0.740701400111353     
 -0.477521365195759       2.776174671054282E-003 -0.149202813618269     
 -8.639325629336099E-002  0.463146581986284       8.940590863575014E-004
  0.517297002430842       0.256081913190780      -0.756493463673945     
   1.49728711597185      -0.903867423618315       0.383556878841878     
  0.418833236466543      -0.485969087987693      -0.125163619749850     
  0.245988127520834       0.196493217004154       0.342085707845154     
 -0.673542038202664       0.526249467167678      -0.120245907924107     
 -0.726673929619112      -0.605791496798893       0.500699320622665     
 -0.686029328100842      -3.720259373554824E-002 -0.493144791701157     
  0.547127160547764       0.386200643587787       6.021052586820930E-002
  0.273482124670500      -0.601059485922842      -0.491748003385817     
  0.562177096583705       0.376355694928365       0.748579714802423     
 -0.284073643678915      -0.243836187957320       0.864106453486387     
  0.472517408736037      -0.799314816248792      -0.423680074465411     
 -0.503169048154700      -0.480147306400146       0.574311024503203     
  5.406700716678933E-002 -0.570642151732651       0.669483697521651     
  0.448681647751586       2.947358667205690E-002 -0.447134817140565     
  0.226854434092860      -0.794583608189963      -0.657460935547035     
  0.190078752068303       0.929989465304738       0.654607758876662     
  -1.40665499366464       7.342101717728908E-002  -1.07808729067405     
   1.44388654260926       7.154674132183711E-002  2.374628168012876E-002
  0.526227982010446       0.462820456013012       0.449177633652429     
 -0.498856127910397       1.129177777423647E-002 -0.575494574102447     
  0.242082339957967       3.885623429532727E-002 -0.518015434509806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.8670804473225        2.47133252775896        12.7735506491916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.01818984409607        8.01243837401006       -9.75713078733602     
**************************************************
     Configuration num.    285
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.988938416777179E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05713934066731       0.530722546176120       8.166047994274991E-002
  5.293600984285549E-002   8.15274265707771      -2.785527584717558E-002
 -3.637200309337062E-002 -4.158010448686112E-002   7.73808937251593     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82250021848224        1.46166478795115        3.02892857782450     
   3.97005410102431        1.09180195987847        3.00407448786983     
  9.911380816710134E-002   4.90239734937338        2.90802295314960     
   7.51850212002713       0.767387370725321        6.87809472788417     
   4.00143446598962        5.31149647109868        3.01153630739944     
   3.46509017279639       0.648679901983563        6.84204004251479     
   7.43333502363754        4.85309773613649        6.89016389159861     
   3.47434531011920        4.60827387329927        6.84465416001963     
   1.67892425297596        2.77761818927507        4.88075225530185     
   5.78150703848096        3.02368647347352        4.94014725016147     
   1.66030941390966        6.83056634664515        4.93512278682569     
   5.78932326570788        7.10848597383229        4.93340712466119     
   1.70681462457017        2.77141578959826        1.07489345269384     
   5.73446688036857        3.06312797246451        1.09457670953075     
   1.71413065937890        6.95289276289139        1.03923737574950     
   5.79198650163123        7.08643836108115        1.01832250455350     
   1.90476233761267        2.38096745857379        3.00865653532974     
   1.26971543624532       0.535184116554394        5.29664963386770     
   7.76753728126485        3.49664134278344        4.75799152859090     
   5.14565032225844        3.31514158908395        3.03805230277870     
   6.04598735987203        1.16960328815291        4.70190690145637     
   3.51261571218209        2.41036923616399        5.23060548765036     
   1.31529986928883        7.12294375716511        2.93573234720713     
   2.14659557624414        5.00933986951403        4.46199952753239     
   7.69609152316335        6.90922326355726        5.39292922813900     
   6.06764018124360        6.64510413203435        3.04617792585419     
   5.33027431100798        4.93566573500235        5.34163605473441     
   3.83634173602533        7.33132692586275        4.52875650678242     
   1.46902657334246        3.22032474089433        6.74411006322552     
   1.13424949779933       0.764773847424333       0.768264185368578     
   7.95092262315876        3.71757118013071        1.35563420263991     
   6.09362773755093        2.76196858317553        6.85989086492016     
   6.04510454167670        1.17248846026972        1.47735516056810     
   3.56217001436867        2.64350075836925       0.808688386976699     
   2.05836602390230        6.48817793124970        6.84364809477334     
   2.30453130862115        5.03554066827879        1.48563286436631     
   7.58016221911652        6.88791063174274       0.739947877611512     
   5.33946010005575        7.38996571782408        6.81149694253726     
   5.51230411060397        4.94986144851277       0.829019765330785     
   3.89923311078206        7.40106871060580        1.41091993383728     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.871905200249     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.974939156202444      -0.356105771252399       0.267264926710675     
 -0.220354854341680      -1.662092706209002E-002  0.258184493935510     
 -8.225672433074577E-002  0.344748762261011       0.300222211355185     
 -0.258436326513158       0.104436834621373       0.197934630694838     
 -0.116902186911892       0.349291507611427       0.104596426847874     
 -0.631449666456068       3.561575174005309E-002 -0.136150641493991     
 -0.118832594464844        1.00755020078733      -4.371531121544090E-002
  0.512030425703924       0.156055920358440       0.311188634759806     
 -0.251518562814249      -0.255502567829961       0.248193931171926     
  -1.47724626698397        1.09825817674095       7.648322544336328E-002
  0.751367102235458      -2.745943970114594E-002 -0.659742171706570     
 -0.636970762347285      -0.439130242519072      -0.165088036984161     
  0.496235983581059       0.496933337730642      -0.648487075491319     
 -0.531489499925173       0.286124337228814       0.186433655570050     
  0.611970498325315      -0.755140138323065       0.131909085085657     
  -1.47270628026823       6.784244334281542E-002  0.798450058411471     
 -0.403159639487853      -0.148447380139103      -0.151757382669665     
  0.109271136558951       0.136931229920244       2.402699305051389E-002
  0.867486371705518       0.377735697453702      -0.999831088540299     
   1.35650337256750       -1.10257582539361      -9.027804383959862E-002
  0.203888475685448      -0.694391125243091      -0.557973850209500     
  0.543564826573696       0.113484283706750       0.199037761510677     
 -0.614196427089653       0.438479906283218      -6.771651095595854E-002
 -0.810838504201145      -0.368113737844705       0.802843096579489     
 -0.580328693776723      -0.345298263444412      -0.444551282450993     
  0.565544705575914       0.565257294368023      -0.159012956376021     
  0.335856594802677      -0.665750255579008      -0.188334952836812     
  0.436147352154607       0.568693822277203       0.426258282386553     
 -7.705612165417951E-003 -9.494579820771877E-002  0.945307295069805     
  0.726834432460089       -1.21787102383425      -0.205095679679186     
 -0.910879450998172      -0.309571791449650       0.439159298878086     
 -0.125812295689422      -0.227581751224630        1.02081262843665     
  9.820853066129889E-002  4.390874603338537E-002 -0.286735447893850     
  0.551351356665587      -0.900297168542403      -0.662016341936917     
  1.868476396487039E-002  0.936940164039393       0.700791339584542     
  -1.66285102153744       0.281172244220797       -1.21513791578221     
   1.56667249164749      -6.707564275842827E-002 -0.222587499787793     
  0.686611542453446       0.351812761584170       0.525843262056279     
 -0.448962404451620      -0.122484780316595      -0.567069658007304     
 -6.237303169323882E-002  0.351905575166448      -0.463903824740449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.2642883022601        2.66926051789442        14.9906993155630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1963045836408        8.59655058604136       -7.11423722024497     
**************************************************
     Configuration num.    286
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.985115110415850E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05676776829439       0.545991315174339       7.391700750775111E-002
  5.286542111347883E-002   8.14337351357686      -2.573250869271543E-002
 -3.637336539609857E-002 -4.158166185749670E-002   7.73837920038760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82683656445496        1.46435718831839        3.02025708794227     
   3.97636966449852        1.10078366991275        3.00931155282640     
  9.995440477367537E-002   4.89306621659444        2.91091596113714     
   7.52587105809337       0.776604631840490        6.87000160983048     
   4.00320603734159        5.31943066219242        2.99451545183323     
   3.47428023756521       0.658096147581587        6.84029149479664     
   7.42281253233683        4.86439235613798        6.87988768398315     
   3.47216205069511        4.61716510333825        6.83626772057899     
   1.69762877294405        2.77482140937910        4.88311489595636     
   5.77174508033233        3.03999574763816        4.92818447617713     
   1.65541875252060        6.80452826747900        4.93279277594981     
   5.78506983240828        7.12158452969796        4.90825618359508     
   1.71202509837139        2.75656872303606        1.05562056141576     
   5.72969138350875        3.07926883953988        1.09078584767924     
   1.71288635972702        6.95240321556859        1.03526818902661     
   5.78251978987510        7.08652152654316        1.01239630640326     
   1.91292535444365        2.39024861649713        3.00292708586393     
   1.26193105562025       0.543481974816983        5.26487048845100     
   7.76812731874579        3.49949145722969        4.77263012733026     
   5.19033564089584        3.31767918791051        3.06963378544668     
   6.07729843505252        1.17958785716163        4.73303837527167     
   3.51040757441397        2.41838189686167        5.25855203449097     
   1.32097981505442        7.13814952533935        2.92181436127664     
   2.12559650569722        4.97233241240593        4.43088480714607     
   7.68332833211671        6.94595546054338        5.37204166256450     
   6.07363075232042        6.63203256041447        3.05112315640610     
   5.31745860342754        4.93691146394970        5.30106379997381     
   3.85611183052364        7.32422434625175        4.56211526982053     
   1.43481768831903        3.21497601389859        6.75045864799726     
   1.12919169527459       0.796912355751104       0.734048984311349     
   7.96469490464602        3.71928074515841        1.37413934617415     
   6.10683750508062        2.74793458392953        6.85125488232288     
   6.08131664498329        1.18784953586890        1.44830196392945     
   3.56952049866180        2.63763383040876       0.799622950737267     
   2.08482576277496        6.50563357826739        6.84774586212679     
   2.31252083460266        5.01938776445157        1.45801145356928     
   7.60657373917371        6.91143761089200       0.775232641757999     
   5.33650443744496        7.39578424577855        6.80506833671187     
   5.50660617279361        4.95964373598110       0.806628801695070     
   3.92993147387756        7.37757440875314        1.41755975738023     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.877266452240     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.983410282573719      -0.130557227846438       0.387386067503369     
 -0.238241727661202       1.932610662169587E-002  0.231761998332492     
 -3.574881361023972E-002  0.209807673497566       0.206759468679999     
 -0.362206677103622       0.230914738827259       0.120275262910464     
 -0.165167345050530       0.130360443065933       0.226069907812007     
 -0.655828997575335      -5.082459992709645E-002 -0.140352170111085     
 -9.955829908687901E-002  0.912904083555488      -4.826884858913717E-002
  0.485496807741343       6.853609159707751E-002  0.319840535211863     
 -0.888013992805652      -0.230700266666732       0.241681102995556     
  -1.05756706607948       0.835724464730628       0.476833058491291     
  0.669304193716263       0.412139971375944      -0.693611258611314     
 -0.491664473633369      -0.401200528670095       0.318323089092773     
  0.333471593021956       0.683068257194915      -0.418447772936410     
 -0.276938885641206      -2.599943964424317E-002  6.736955622171130E-002
  0.537411074404253      -0.787150442292260       1.452081215801366E-002
 -0.648319345279397       8.252812736952983E-002  0.699148785107414     
 -0.209377521843749      -0.276006078292577      -0.133679103886079     
  0.301979212579963      -0.116225988584111       5.224054461884109E-002
  0.956739844545225       0.470470731564095       -1.09105358894438     
  0.977593568747911       -1.00077806585642      -0.633545525381922     
 -6.625647286910409E-002 -0.677019927852036      -0.886350446802038     
  0.758744904824371       9.304577416617062E-002  2.797214581398897E-002
 -0.402032884130186       0.240414358453752       4.621941017146244E-002
 -0.670190823177481      -7.870328968418946E-002  0.955586844786469     
 -0.375881305934281      -0.631051702706592      -0.373898764799999     
  0.431568468998325       0.643857386566110      -0.388232323479676     
  0.297041650541072      -0.599809256494901       8.978673496917014E-002
  0.172679234934779       0.618181116385759       1.912021062397911E-002
  0.309625324826459      -7.195383187584974E-003  0.838048700665427     
  0.950299145872827       -1.48035398824341       7.485430657869058E-003
  -1.07926784888506      -0.195581896888286       0.268573279915475     
 -0.287389995992335       0.157347383835551        1.07854463200902     
 -0.241478125290789       5.935749510632755E-002 -0.121576441152110     
  0.661681249275952      -0.871348008185128      -0.586342190352940     
 -8.884008213839750E-002  0.859127971518229       0.565288682352489     
  -1.57607494681550       0.417678070944937       -1.08931790342067     
   1.12597553424639      -0.174674442624020      -0.388391922274624     
  0.811998775289951       0.195612077917036       0.563025821028926     
 -0.443235566594749      -0.156727276912060      -0.484446432745106     
 -0.422232117548665       0.558850772019436      -0.323806804119334     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.1026487792417        2.70724624047649        16.3857645935325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1630151414000        8.94500624446232       -3.91974641954315     
**************************************************
     Configuration num.    287
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.985115110415850E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09346982084529       0.629767628570567       5.201923866876473E-002
  5.238831789320725E-002   8.09136560381855       4.326618746059184E-003
 -3.643283582988759E-002 -4.164964785331433E-002   7.75103144641505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94290658499946        1.48465311963911        3.00269519214752     
   4.03061381787734        1.15755855688826        3.06755947801968     
  9.085356582488710E-002   4.83429693826740        2.93730288222470     
   7.59814423700124       0.831208649553853        6.86559520484322     
   4.01199150776340        5.36755485636569        2.90399056549496     
   3.53234768595791       0.698516222334237        6.85704046996248     
   7.37490629902467        4.96730750613354        6.87036345010560     
   3.47996781389248        4.66836556425839        6.82774851820841     
   1.71031341030760        2.71987864662164        4.94150268259023     
   5.70731257239305        3.08185656235189        4.98212273773182     
   1.66097497503346        6.73050152157960        4.89309803710981     
   5.78399050509853        7.16933285476836        4.89754241209807     
   1.76867287356225        2.73364151568756       0.972640446053755     
   5.76928809751203        3.11741632131316        1.08524669433110     
   1.74604468162565        6.88834677760185        1.01587251947868     
   5.84384222140006        7.12171356669599        1.08282259574035     
   2.03034359819160        2.35886284644769        2.94997086691715     
   1.36673640865414       0.511568467994492        5.12816647656876     
   7.99499153885092        3.68302122735082        4.63144630938795     
   5.55905839716185        3.18421638224551        2.93331376561934     
   6.15364351649732        1.20133574350803        4.64674253035476     
   3.66587964749206        2.57036488324538        5.31888882714812     
   1.37402515567760        7.08904351632163        2.93814780832283     
   2.02459765449112        4.89311465346507        4.58227091348719     
   7.64654200303971        6.82431887662302        5.20053325272886     
   6.08186899132733        6.72785041068865        2.91910139389621     
   5.28432818515813        4.91795039009314        5.17869434454120     
   3.90854119645680        7.40812725470086        4.60137050182659     
   1.45311593254204        3.16109470443605        6.89605687484832     
   1.45836976478547       0.573243328809986       0.644188264649039     
   7.88343788496553        3.65289481275908        1.43347584637768     
   6.14764954356337        2.88295219041577        6.94757609496507     
   6.19180061988788        1.24678804681826        1.30222368363295     
   3.71758273872680        2.38441437511326       0.694512477511929     
   2.20439084669876        6.76526695959541        6.85035710428668     
   2.08944792928642        5.01834334103962        1.20522624881698     
   7.80427902651682        6.94637296069689       0.812454026728910     
   5.63345356166190        7.38217774057891        6.92504714326064     
   5.27988423312271        4.99419347888826       0.654733268255236     
   3.89014638729725        7.43692742162026        1.46284264001153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.869032625378     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.268413247431214       0.741175090928293      -0.308261860374467     
 -0.112223821937986      -6.128798262879308E-002  -1.07362820913745     
  2.806272097135159E-002  2.683523234897268E-003 -0.352886498571054     
  6.939062718248865E-002  0.190848839074245       0.435368138238654     
 -0.548269403237278      -0.358839169226782       8.639100458771597E-002
 -0.284656734784934      -0.919786084370676       0.177586236328144     
  0.584105192230889       0.552798723640802       0.276328027144306     
 -0.342984109582039       0.109502811889930       0.157807489356370     
  0.540609735417043       0.137397524494179      -0.216841058080977     
  0.319968242805469      -0.374566051547603      -0.667490463253417     
  0.641596616047112        1.09594363829913       0.203919651162089     
  0.268428161697333      -0.572629815721129       0.173748945344881     
 -0.260470798477697      -0.136065733133668        1.18176508312182     
  0.190162767547960      -0.604931692602553      -0.842365430639839     
  0.656183873797080      -0.977917218395972      -0.252671512087940     
 -6.440088789744147E-002  0.712082402079106      -0.443883169957797     
 -0.407917360491191       0.283986511917650       0.114303637813287     
 -0.695938031489125       0.923028592710582       0.365824839489027     
 -0.916963841397425      -0.451496531109361       0.308063793280037     
 -0.958000537031005       0.954145778973979        1.60381313814633     
 -1.580118261421522E-002 -0.139754087241624       0.415596844910468     
 -0.488155287041160      -0.177527883436218      -0.454681734549564     
 -5.840095707695036E-002 -0.564303494205545       0.515185503898615     
  0.694761690217206       3.900813938453957E-002 -0.159683417586366     
  0.311887901963219       0.180373008433227       0.266509975614262     
 -6.145765711954660E-002 -0.116934613804679        1.19012546285842     
  0.335335522889025       0.328284793841395       4.994796767058787E-002
  0.320497775688433      -0.404209419020812      -8.249001015745193E-002
 -0.177313461281672      -0.127833719174770      -0.963160582610515     
  -1.10365893944636        1.76539830033771       3.837119069428682E-002
  0.786043075406499      -7.350503953946212E-002 -0.458149862919500     
  0.294065480732204      -0.262014866443118       -1.16675043141756     
  0.312628326909761      -0.498803999005303       0.142301855239506     
 -0.751381793095390        1.15221110689605       0.488063313869812     
 -0.104911114819584       -1.20126169846145      -0.743660015918066     
  0.735162495273714      -0.645691233269456       0.859312393155796     
 -0.777261740955035      -0.178597799902102      -0.550307662816630     
 -0.247023159508453       0.314369115158471      -0.845583930739656     
  0.329913248695468      -0.191768693809740       0.693665035446920     
  0.655631521217807      -0.430552225686746      -0.127370250809539     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.28527882902074        24.6085194759989        13.9736401808822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.6003953327566        4.74490916352785       0.243770873703909     
**************************************************
     Configuration num.    288
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.985115110415850E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10065214439499       0.636254908813449       5.550065279508652E-002
  5.233311277006294E-002   8.08759028957678       1.091788158553087E-002
 -3.645197679922629E-002 -4.167152961496178E-002   7.75510365906603     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96346379978894        1.48942659879789        3.00851322637550     
   4.03998165325990        1.16468067105077        3.07539783356898     
  8.985414248368295E-002   4.82850270097273        2.94161536571405     
   7.61073399626933       0.835665783816260        6.87549321783645     
   4.01183118052834        5.37134369831581        2.89828778802160     
   3.54279915628401       0.694974226802324        6.86459408697739     
   7.37145977117609        4.98267554295145        6.87928729394020     
   3.48120654290694        4.67349692332250        6.83461340944724     
   1.71088875521954        2.71228625456742        4.95364362285637     
   5.70822830134391        3.06910981400026        4.99980168952513     
   1.66727241858431        6.74141609533632        4.89079700733963     
   5.79314309654476        7.16803387165050        4.91939662516187     
   1.77295582581968        2.73528439448328       0.984031759377374     
   5.78548103221816        3.10678126526115        1.08133588357884     
   1.75319930983581        6.86749558087233        1.01617039938742     
   5.87038503324507        7.13331727874547        1.10187651070883     
   2.05266231457943        2.35615410023682        2.93138235832539     
   1.36891046366858       0.531322749723782        5.13397509768488     
   8.00109294491587        3.70619403542379        4.61428263921617     
   5.56033288262400        3.19875306445552        2.92918822104151     
   6.14126155144908        1.21491826695586        4.63300119224822     
   3.66035252068205        2.59302506618366        5.29635534182901     
   1.40280237933190        7.03462010331935        2.95393678361857     
   2.05709597066280        4.92113653976026        4.63465483392254     
   7.66997847677882        6.77453705403324        5.19882672142470     
   6.06430717419972        6.74476100393226        2.90694425114738     
   5.28190378289152        4.95696955418692        5.18018701343140     
   3.90985984364243        7.41625797282728        4.58447633228994     
   1.47320494625596        3.14477622541296        6.87742414341012     
   1.49342720910460       0.561800628774563       0.650786131273301     
   7.90007957392261        3.63315248310332        1.41184052312847     
   6.16520722868070        2.92142638732453        6.93345472849895     
   6.20668332890312        1.23001963471418        1.29884398440422     
   3.69656969831301        2.38173877805261       0.704649234448561     
   2.21379918396022        6.76660212238941        6.82580187731989     
   2.07938039134893        5.01885967039997        1.21154076962123     
   7.77164631468211        6.93657164683379       0.788073562144087     
   5.68895531076027        7.37615443729240        6.94342128893727     
   5.24286778874140        4.99844927402155       0.664560758156889     
   3.87842062220708        7.44231489629753        1.46671043514539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.816545689398     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353618419681840       0.713349530761108      -0.334545433167498     
 -0.107494745062233      -9.917859576738300E-002  -1.22754287419157     
  1.805456906352625E-002 -1.307635712316638E-002 -0.276272894587070     
  0.225354756472262       0.224549465949652       0.438576700523902     
 -0.539008602621290      -0.357832264471806       0.233631966039723     
 -0.344561670928940      -0.826461093881374       0.212404119872245     
  0.703822994662346       0.519313337875036       0.162222386341009     
 -0.408569658019136       4.938585456332572E-002 -5.535075745293508E-002
  0.519648542988989       0.291347845630522      -0.438859898246366     
  0.147981887665565       0.468287408898201      -0.964651174104497     
  0.772287670264790       0.904263631691833       0.374285255184320     
  0.184080948250464      -0.766493131534391      -0.122498195029726     
 -0.248729954826723      -0.158288761411202       0.696802716006662     
 -3.570686501676113E-002 -0.297795781264264      -0.723156530162348     
  0.666955773065319      -0.654452916411042      -0.342261541601267     
 -0.740884569742935       0.726298211742605      -0.834187993089187     
 -0.692303668236820       0.370455742641360       0.370489825476822     
 -0.818337207229291       0.843716821797256       0.219855193546624     
 -0.760763425897021      -0.612034582212639       0.355906545554710     
 -0.839013498780607       0.840345857041579        1.54336531521289     
  0.225909350486193      -0.391653336700699       0.572903164472111     
 -0.308782266218522      -0.397811774163439      -0.243504030360104     
 -0.380292676510859      -0.187143194714011       0.336040305087713     
  0.534125699734530      -0.282817832200856      -0.458920115531926     
  5.482421697973280E-002  0.572138117308773       0.173094881239823     
  0.273553621494178      -0.223842241360872        1.63938026728022     
  0.470857732437663      -0.167656087453863       5.946595420341742E-002
  0.496200661485358      -0.363588030722800       0.229263798456040     
 -0.323229855221081      -0.111308851612599      -0.485186852985196     
  -1.36996651427959        1.70722128320333      -1.158072459679460E-003
  0.726349488196839      -1.295531314841305E-004 -0.260758640759462     
  0.187956950161562      -0.623818100736143      -0.899395235401947     
  0.341771454544891      -0.277066640568533       9.947101702153831E-002
 -0.418744782456239        1.07893267508675       0.333580075756717     
 -0.181784372119549       -1.09820247018997      -0.375197716821199     
  0.667054855014868      -0.905123683586228       0.741620159935264     
 -3.701963336822010E-002 -0.156298172905332      -0.265969744894078     
 -0.539719282150414       0.454435994600217      -0.944746297731846     
  0.630842540833155      -0.355857661130181       0.746901425995464     
  0.888878082306773      -0.460691863015580      -0.238162680845065     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.998545952712032        24.4438649834556        14.3255738508696     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3632943810051        3.81579577457822      -0.163303548064281     
**************************************************
     Configuration num.    289
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.985115110415850E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11630837831050       0.646366715420340       6.551970767070905E-002
  5.223827301845685E-002   8.08330963590695       2.530270693489026E-002
 -3.650675916350709E-002 -4.173415625718013E-002   7.76675852528550     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01015053197774        1.50145104860544        3.01982572194608     
   4.05767105799642        1.17910456805271        3.08896194729653     
  8.496838969816935E-002   4.81823059225770        2.95195324260078     
   7.64010202053090       0.843812972712067        6.90572245072416     
   4.00751169309739        5.37791773206996        2.89212680417034     
   3.56425626621177       0.679340362143134        6.88454125465430     
   7.36835809305261        5.01671295720713        6.90185354615906     
   3.48182274829088        4.68779018733534        6.85093834043342     
   1.72079880389181        2.70821135055246        4.97391461567300     
   5.71006212777206        3.05533758505232        5.02146033710854     
   1.68871679780207        6.78101249392551        4.89881919326015     
   5.81383460430963        7.15164623729169        4.96758261869433     
   1.77711146835013        2.73868310470056        1.02127831511136     
   5.81816979373445        3.08079454598267        1.06454614007983     
   1.77769171608766        6.81841832107084        1.01438240888527     
   5.91238859314340        7.16847161599532        1.13401717405682     
   2.06253914016780        2.36769034673183        2.91389314597537     
   1.32657956147299       0.601272223046918        5.15072431357660     
   7.99238211269299        3.72130715484280        4.59830165269721     
   5.51609137361995        3.26626253312634        2.97786527818167     
   6.12662070582217        1.21271876591853        4.63812528438983     
   3.62489127015193        2.61116255793235        5.24283917780679     
   1.44560655310498        6.91489529710589        2.98255208723131     
   2.15890290383455        4.97201411915825        4.73084180748930     
   7.71333913267545        6.69697247210888        5.19887937118185     
   6.04694765675419        6.76909001691399        2.95608217205681     
   5.29630961638664        5.02872557525099        5.18120054099650     
   3.93756657566694        7.42851490487119        4.56739496020122     
   1.50266426862148        3.10679718851642        6.82877212401878     
   1.49655947778102       0.607556211453859       0.675582285686556     
   7.97574723826349        3.59183344445662        1.35991958777472     
   6.21504425327819        2.96051339522785        6.88172488968813     
   6.25804685149819        1.18277520287817        1.28864674704344     
   3.63360345338744        2.42726620966679       0.742734622429111     
   2.22496503288789        6.72399593115545        6.77283544433158     
   2.09548890392809        4.98179683780656        1.26035706696150     
   7.70795535299079        6.90192817719765       0.731934520762219     
   5.76873110787021        7.38665915966775        6.95125082665059     
   5.20146575366486        4.99079475488616       0.730997235610985     
   3.90642978452801        7.43596312183895        1.44193483299267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.802988360003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.384584603683646       0.756382776996019      -9.784436993612765E-002
 -0.114468874745451       1.828089037906109E-003  -1.23176709326667     
 -0.146163887759003      -0.252595057823589       7.171426712627742E-002
  0.366800901207589       0.488411713545122       0.129612240697133     
 -0.313515824500237      -0.506888732105981       0.796350342501486     
 -0.573368155079869      -0.307034345564041       0.286704841752421     
  0.920570821720135       0.171454321727242      -0.285926579515747     
 -0.303100771866278      -0.384029049614849      -0.416929889329709     
 -7.472170909710624E-002  0.536869902282739      -0.983225771982315     
  7.983964306701841E-002   1.32232274118924       -1.51266533402744     
  0.833718353633957       0.224938862463256       0.369407798155629     
  0.212256581237962      -0.885657663398984      -0.744832121053691     
 -0.274970542377093      -6.861832033474898E-002 -0.469811888159629     
 -0.419978201880371       0.278654228209288       7.032657518128810E-002
  0.425714702136357       0.579167017760057      -0.336655950599316     
  -1.75803428290231       0.408833213000313      -0.745687235677525     
 -0.844881684688246       0.239696931887574       0.863437644811477     
 -0.619052303755461      -2.177784644162972E-002 -6.581093088570394E-002
 -0.252890247362841      -0.625757360583205       0.273315659349459     
 -0.361335113370709       0.171403438881660       0.380342697780254     
  0.486402290476769      -0.422219032997763       0.495107159238155     
  0.410301844346497      -0.726943887739503       0.268035689261977     
 -0.650560442875117       0.603945687939358      -0.291719828930677     
  7.944954605095891E-002 -0.452644309400216      -0.893690969686717     
 -0.163356764351769        1.05197931231366       0.140600278254826     
  0.701708991872654      -0.152433569221270       0.971019375795338     
  0.447241021079462      -0.788343163374740       0.408829642451898     
  0.283839352611829      -7.901089239473386E-002  0.689565179666888     
 -0.463420800985520       0.163459797847752       0.688357501833047     
  -1.14382899247957      -6.962020724762551E-002 -1.700397554841587E-002
 -0.123616973662092       0.190687695136264       0.234931746826337     
 -0.172002796646523       -1.00018614581158       0.229406687439096     
  8.808167185614055E-002  0.431730762794635       0.149717305935048     
  0.718269101728977       0.428589380309438      -0.205903514007151     
 -0.294643504240030      -0.236595740915908       0.860103366671338     
  0.326105488453385      -0.680173107017664       0.187091282323399     
   1.52674761501275      -0.150236128617071       0.382341397466340     
  -1.08541729110073       0.530259706475095      -0.559388340476877     
   1.12283094383770      -0.560419650258744       0.332508084081608     
  0.737590020334289      -0.206059663612129      -0.392710167316344     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.13883243000402        15.3290935616015        8.97566209940306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7960873796872        2.58310204891450       4.771758359133896E-002
**************************************************
     Configuration num.    290
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.985115110415850E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16259793136074       0.653432176962490       9.098489066414733E-002
  5.206617035597089E-002   8.08850938390084       6.940908638379628E-002
 -3.668764401635057E-002 -4.194094198362597E-002   7.80524150775764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.13149264180241        1.53537401494706        3.05289509358616     
   4.09626343534218        1.21168526970004        3.10277429366067     
  6.280466335195828E-002   4.80759804480037        2.99321758662595     
   7.72487917355559       0.869834055384389        6.98832357083376     
   3.98988156527933        5.36027785943400        2.91467758080124     
   3.59976607566584       0.631893206036295        6.94428272573195     
   7.39494290602946        5.08305413402003        6.96247995681749     
   3.48146288380412        4.70056717956966        6.89853063267677     
   1.72489946989926        2.75931709134078        4.95361545350211     
   5.74156591846230        3.11326189667326        4.98387008671866     
   1.80930288508601        6.87919991308764        4.95501774641976     
   5.88308845683617        7.06291139280827        5.03360842765654     
   1.78137490424870        2.74847921383253        1.06176918105805     
   5.87405186641803        3.04303988344572        1.04669396834296     
   1.85023364345490        6.76511236511998        1.02187227076373     
   5.92543710308230        7.26184112783059        1.18507095794236     
   1.92436589414205        2.43908629819984        3.07748774683004     
   1.14691270280038       0.597483705459873        5.15899497772277     
   7.99765742955873        3.61243372518839        4.62738040706487     
   5.36373296257076        3.36031663527443        3.11614891635165     
   6.21992724590475        1.17962881491946        4.75774751156286     
   3.64405329300698        2.45303180016781        5.23122742762045     
   1.40353619337381        6.85834614215653        2.98268084842895     
   2.37739740795541        5.01535496416616        4.72727702104599     
   7.78236783097152        6.72157677309206        5.26515565405765     
   6.15993316817399        6.79092809563202        3.16355736825783     
   5.42270249048885        4.96768408667837        5.33017803516415     
   3.99902211844900        7.48066166993514        4.72391727308552     
   1.48716847272818        3.09510741038735        6.90544239330982     
   1.28953294108617       0.573411866643020       0.770226071581381     
   8.05564412365783        3.57083550699320        1.31445853814630     
   6.24562854308208        2.83897436275320        6.89949212632482     
   6.38980909414946        1.20956022085842        1.33244429359904     
   3.70248592034945        2.54844303523210       0.773257128900268     
   2.18671706879834        6.67718180472789        6.94659019699880     
   2.23014059044047        4.83540557656176        1.37626737805986     
   7.86131795647610        6.79364344082291       0.766091149344978     
   5.68733901211017        7.49840365394299        6.92820870592988     
   5.39383325040628        4.88951918718544       0.880665773393719     
   4.09346288328008        7.45807008635861        1.29933449061442     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.808211542790     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.567244365120068       8.614791571134149E-002  0.407046832665358     
  0.197647769381315       0.316704549233003       1.648599922677950E-002
 -0.236426997869368      -0.189037043800576      -9.546664921337021E-002
 -0.642200688074944       0.524547235645241      -0.662837316897389     
  0.683946575507068      -0.572448698009192       0.973679904330475     
 -0.102093334006794       0.896677573800187      -0.505842641124048     
  0.702797816882285       -1.21253361436725       1.946372126615778E-002
  0.545181454879440       -1.25373370289992      -4.541081807350279E-002
 -0.124346425177938      -4.971072376330590E-002  0.755912111857970     
   1.00340614799552       -1.02681999908284       0.648028214146282     
  5.495313983122513E-002 -0.914237412505928      -0.127138239447369     
  8.056005971012350E-002  0.868340367520064      -0.219452459493064     
  2.055157964644981E-002  5.248126922125551E-002 -0.664244528331842     
 -0.358044561372852       0.666579313348740       0.335579780756997     
  -1.16592355578889       0.405876115442722        1.08919437512330     
   1.52623877981581      -0.830099498640138      -0.480102434780291     
  0.643265928344549      -0.346403248838943       -1.06697920316944     
  0.844767630973280      -0.520984450263166      -7.175138203917031E-002
 -9.696900713647781E-002  0.531250862049308       0.208557766277129     
  9.316361957676159E-002 -0.546958533587529       -1.09715007468007     
 -0.108007020463849       0.595421799087880      -0.853314370559577     
 -0.225626975144427      -8.163195195473853E-002  0.409417253605089     
  0.379126826293164       0.707024702904455      -7.532062372416340E-002
 -0.576545722024919       8.926570546803682E-002 -0.123622779376639     
  0.336102773988882       0.305083128668256       0.363140209903310     
 -0.216324560702410      -0.152274456856564       -1.51687578466802     
 -0.320017402081988       0.250287235010566       0.388630005803060     
 -0.621113504307871      -0.156958513497024      -0.110144638193541     
  9.213703270123644E-002  0.353447060970134      -0.408634226423239     
  0.851970656082995      -0.376601752285066       9.350913281572668E-002
 -0.585214368648460       0.425529824250834       0.803458776742152     
 -0.179403392968859       4.383594237335071E-002  0.451871764297273     
 -0.555691180681365      -9.357676064124397E-002  0.351718951869369     
  6.889756721982934E-002 -0.633268213074738      -1.992873963188320E-002
  2.829542664076582E-002  0.133769509925151      -0.384680608256631     
 -4.445075220836070E-002  0.991815893773277      -0.405901904384158     
 -0.647874653787932       0.572548551831263       0.557064920510202     
  0.117699927212214      -0.367337163200207       0.951151661478013     
  0.244226873499383       0.518748482425038      -0.727487936957748     
  -1.13423976341111      -3.441872489917728E-004  0.844741943558607     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.90184618256690      -0.380776810383213       -7.87279994886170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5466214018922       -3.48431019881341       -3.27593786404571     
**************************************************
     Configuration num.    291
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.941812753428759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18006443156509       0.650012719267456       9.871776830707832E-002
  5.201687359263179E-002   8.09073149931669       8.306003384689738E-002
 -3.674933782523479E-002 -4.201146971928234E-002   7.81836677351892     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
 -7.841826975846634E-003  0.894950807189240        2.96825551974597     
   4.11173619910551        1.22529069492529        3.10469881900057     
  5.432203741244385E-002   4.80259649064112        3.00692662673499     
   7.75419170058526       0.880766764994835        7.01324421968235     
   3.98970620358416        5.34367077814351        2.93308109221923     
   3.60821223524878       0.620811928013703        6.96234632418685     
   7.41446206224187        5.09402112847542        6.97928064673954     
   3.48428134560386        4.68986138272440        6.91244746548505     
   1.71450407218688        2.78105022818260        4.94516154987351     
   5.77535617824330        3.12097915529803        4.96962601742561     
   1.85834688681106        6.89130405061893        4.97134266854440     
   5.91306364331005        7.03865425403673        5.03666188716952     
   1.79119666335444        2.75614215959885        1.05858806414064     
   5.88594233194634        3.03906902509394        1.05423675898929     
   1.85307277447827        6.75955762520192        1.03982225959965     
   5.95199740055684        7.27179306227210        1.18988926496446     
   1.90393978358518        2.44658341658644        3.10484467177344     
   1.13963252028920       0.517318704386005        5.15373482539581     
   8.00329262034577        3.58862331505729        4.65114479905283     
   5.32660471645463        3.33369427370300        3.09721739680463     
   6.25473875133939        1.20930591821271        4.74852946197053     
   3.65096733527573        2.36849710135876        5.27034979260281     
   1.40468664201828        6.90231173704185        2.95370202107600     
   2.41228882929606        5.04045469154397        4.69332167256976     
   7.81022773544368        6.76815988399099        5.31542084147190     
   6.19877790174483        6.78395854125404        3.15644135741219     
   5.45920889369152        4.92245418847327        5.42050368481644     
   3.97863749161021        7.49288802761400        4.78904192445640     
   1.48052523270924        3.12363131804180        6.91774233804819     
   1.25354509481029       0.494157303999903       0.823184180596182     
   8.00939196525266        3.59184239967104        1.35718850665457     
   6.22347415769683        2.78288034795298        6.92206020327185     
   6.39629771314878        1.25335074483754        1.38082897686124     
   3.76695531164832        2.53442139897678       0.785114232447157     
   2.17400724490215        6.70586090589439        7.03127362000910     
   2.28369808710793        4.85650326979956        1.37041878028917     
   7.90326116726974        6.77401758249376       0.833963780363131     
   5.63214388664428        7.51661045916629        6.96616969775299     
   5.50828763930985        4.88806856593484       0.867502878321682     
   4.07553296708025        7.48852379216072        1.28995735127170     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.549234494763     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.882763858287435      -0.315245098292832       0.261488380828548     
  0.197476327026623      -1.824405818710984E-002  4.390640537417224E-002
 -7.507489664436494E-002  0.183184455209330      -0.406650724655068     
 -0.809452643313661       0.368482378976058      -0.615434830288052     
  0.859030966406994      -0.259198483766997       0.408601925522153     
 -0.154546292742764       0.963749030878385      -0.469293394605471     
  0.581366138443111       -1.37028449851980       0.547729829913523     
  0.661911087925892      -0.981053799791139       0.182457550382559     
  0.328288166583529      -0.346154829619179        1.32742904773519     
  0.973037870870227       -1.71294966100259        1.01312770858862     
 -0.100011976136783       -1.09508814755603      -0.362123867804387     
 -0.405919440855103        1.40317466940430       0.238405295416329     
 -0.226427965710043       6.007388839417710E-002 -0.425826319916541     
 -0.219768724023800       0.834269883199144       0.132313597374208     
  -1.12245470838273       0.345359359539216        1.52664066421285     
  0.896726740007783      -0.752544493004604      -0.377392698051595     
  0.854609673166234      -0.197941362544381       -1.44034597430772     
  0.718456447864496       0.424124746833115       0.115598861119983     
 -0.113905178721049       0.729592160525181       0.273048593273064     
  0.157288069289220      -0.120552134647317      -0.546728231249062     
 -0.192254315621995       0.369127777220804      -0.899316060695496     
 -0.579818776775909       0.597349134448262       2.173201294197782E-002
  0.425913000239276       0.139523789980342       0.646700875471535     
 -0.595951374643297      -0.212339919414675       0.283429843219626     
  0.187690715016276      -6.161462792945569E-003  0.206171148920249     
 -0.471106166714947      -0.222406121809037      -0.916047444258254     
 -0.451627599359040       0.879654185745548      -5.624174208347530E-002
 -0.134006219348928      -0.476478849428936      -0.451259610511241     
  0.114064470241904       0.211565103326623      -0.500592731285087     
  0.701966164313287       0.754694079844150      -0.299603567289059     
  0.413121127872264       0.256244410407229       0.549181862953250     
  9.176894267630191E-002  0.209451084153534       0.234954243317094     
 -0.415458324627191      -0.838431754803310       0.243681395266224     
 -0.673896050915353      -0.327149462941004       3.623435048036746E-002
  0.234190247242490      -0.395469880552162       -1.45957049364698     
 -8.204088233535919E-002  0.587411465917389      -0.300077041533084     
 -0.955755229468583       0.562518595904196       0.110644317484153     
   1.04442634861997      -0.668410105925375       0.522816845775211     
 -0.384460297952599       0.769279363846811      -0.650767188418668     
 -0.378380502292325      -0.317181546188550        1.24070762815947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5960547462276        9.16261772436440       -7.35422605912794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2449649112816       -6.27143438846732       -5.17843456699540     
**************************************************
     Configuration num.    292
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.941812753428759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18894747557917       0.649300286857429       0.102627667688313     
  5.200036968246596E-002   8.09307753479364       8.985434121142230E-002
 -3.678592904297712E-002 -4.205330042772963E-002   7.82615150048050     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.316145156291221E-003  0.902261161738708        2.97151822299494     
   4.11992627778444        1.23426815938863        3.10581660655873     
  5.033160464455780E-002   4.79996387294582        3.01343690103408     
   7.76759377363659       0.888495773237240        7.02505541196615     
   3.99253346614370        5.33493941896253        2.94324181296440     
   3.61149427760552       0.616987338642436        6.97199427859387     
   7.42546700475998        5.09813664147648        6.98957676215545     
   3.48714011732398        4.68348093849656        6.92060879578176     
   1.71113015326724        2.79210208338638        4.94946872312239     
   5.79900461276231        3.11525946844295        4.96943427868199     
   1.88448090768250        6.89366504484308        4.97865822588892     
   5.92598915792309        7.03576525943449        5.03902478795307     
   1.79547090433811        2.76129286144192        1.05386081285015     
   5.89140179458335        3.04158736018698        1.05998190079628     
   1.84747276269632        6.75960092439560        1.05695350428800     
   5.97455290212908        7.27440848987880        1.19026825652918     
   1.91250399246459        2.44618234516209        3.08693979358888     
   1.14819964049261       0.479271514140785        5.15530770111629     
   7.99934156657602        3.59278097507009        4.67029786393338     
   5.31085984684982        3.31620588855347        3.07636229847059     
   6.26807689215665        1.23884740487020        4.72419339880399     
   3.64122893959355        2.33647215204401        5.29192296864621     
   1.41774792501712        6.93097927075472        2.94593377098135     
   2.41853468213363        5.05314323183446        4.68118003301084     
   7.82841836402702        6.79485777028311        5.34835314808988     
   6.20560982554727        6.77942554392966        3.13187635399911     
   5.46888844162600        4.91036403002583        5.46781343139033     
   3.96596467813080        7.49350273780866        4.81545055287169     
   1.47913303783001        3.14596896569485        6.91200088456904     
   1.24813209579202       0.460685459644869       0.847338906423979     
   7.98700144019632        3.61062485349334        1.38811166558646     
   6.20726204173614        2.76022717160633        6.93270574227635     
   6.39011420635242        1.26695560822171        1.41211431631525     
   3.78876947321374        2.51893463061609       0.796770010232801     
   2.16953343426130        6.72185902258672        7.04990910575971     
   2.31128854540143        4.88585839439453        1.35962255218884     
   7.90057532483020        6.77376046850747       0.874822089229090     
   5.62212098712495        7.51366578309709        6.99276888000484     
   5.56212089223744        4.89903798379526       0.846593030906569     
   4.04611301616881        7.50566279378552        1.30682285104147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.491345537070     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.924472331669995      -0.475395175906694       0.162743714635305     
  0.128812423447674      -0.300324951848285      -9.396400352987391E-002
 -2.398048748454903E-002  0.400199448318282      -0.506511809120475     
 -0.752767003896223       0.242659826398083      -0.562561600875006     
  0.892163089715703      -5.634828407062697E-002  0.165017013354580     
 -0.176157931460483       0.819987932654042      -0.311837445296006     
  0.493317609176010       -1.30535467835354       0.721760417673114     
  0.705543748267307      -0.739633901927615       0.253736717491850     
  0.488192906830609      -0.499217170649798        1.08743895564927     
  0.767511102649561       -1.52050619998802       0.977456499501792     
 -0.185466612752006       -1.18947668494761      -0.422288042610935     
 -0.545717388223637        1.44899437591170       0.309787324351126     
 -0.249655047844735       6.199900099682428E-002 -0.306029957151476     
 -0.191702667767002       0.891116050733786       5.207403275775771E-002
 -0.832329780745990       0.350875409930385        1.24790172518468     
  0.169885831003688      -0.680989315546143      -0.255212149296861     
  0.719414859862923      -3.170909544911139E-002 -0.988979388983114     
  0.490866910708056        1.00835452260457       0.191154557093748     
  2.139013087792418E-002  0.703663478796137       0.240837919126366     
  0.252530758500042       0.168229726201049      -0.130479410931038     
 -0.182790413038781       8.857563828630592E-002 -0.755326274565944     
 -0.612120581856917       0.888586376587423      -0.155668102926847     
  0.321677939536101      -0.153515945045911        1.03764460529717     
 -0.559983920982310      -0.449815848282163       0.379619545342548     
 -3.344089616977913E-002 -0.101996119590793       3.832365165837731E-002
 -0.472570814419319      -0.258388696045137      -0.294960693959386     
 -0.412432527075920       0.894413905301598      -0.342183368769977     
  0.198003596951627      -0.555356445017512      -0.534577915730471     
  7.128029204222187E-002  0.102717661418871      -0.351562473692570     
  0.419132859978883        1.34742058865273      -0.577078691268560     
  0.739853399430282       0.136535275820245       0.371625378232101     
  0.241552635577950       0.165309363843987       0.202858940716839     
 -0.278250185095619      -0.977549928643295       0.121508033717786     
 -0.864864461364121      -0.102258398879693      -4.310170258018985E-002
  0.242928729932909      -0.600449873960819       -1.50616241297898     
 -0.142872928876147       0.167434659461627      -0.228924750688229     
 -0.796012736506223       0.520533561814066      -0.129674949837495     
   1.28949908652455      -0.636507776991988       0.280375398707622     
 -0.651628209760133       0.669285851838944      -0.540839629168472     
  0.223123079521522      -0.455414367121819        1.21296075418083     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.1690240475874        14.4121617377029       -10.5444211901160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2409564222935       -8.06295034906650       -5.85288374002235     
**************************************************
     Configuration num.    293
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.941812753428759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19596460523907       0.649528403770159       0.106668883530857     
  5.198690706144305E-002   8.09528205892062       9.580033608442337E-002
 -3.682851491469983E-002 -4.210198416371533E-002   7.83521158112973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.300891191547548E-002  0.909386496618378        2.97588030903357     
   4.12663695903451        1.24320552554273        3.10693344976606     
  4.635939808398696E-002   4.79826142851326        3.01928600388286     
   7.77804459310789       0.897904629429068        7.03682824679487     
   3.99647241479650        5.32590834252340        2.95253831240885     
   3.61386803406047       0.614199504464641        6.98209299311005     
   7.43528619311583        5.10095725773193        7.00246196793847     
   3.49003442433680        4.67596169950527        6.93110856569370     
   1.71093302006251        2.80176639918822        4.96056974488874     
   5.82458311710332        3.10444569087965        4.97575148342615     
   1.90935511898555        6.89078400112714        4.98419939946784     
   5.93489431000964        7.03784446310478        5.04403856034388     
   1.79749995409929        2.76741538945203        1.04684074742560     
   5.89426656435935        3.04694432240587        1.06729552403749     
   1.83683795941380        6.76158356086940        1.07765644328192     
   5.99786045523439        7.27549202115817        1.18939455871069     
   1.93530455865270        2.44534857252380        3.05325151030516     
   1.16188135243267       0.459755879179876        5.16041355504706     
   7.98925925463714        3.60732254322056        4.69561078690506     
   5.29934916201580        3.30211320832986        3.05687955954809     
   6.27702279414863        1.27470155900376        4.68951136245196     
   3.61860952936007        2.31870411914074        5.30893421077796     
   1.43589997573892        6.95654501799066        2.95361587189550     
   2.41470057723812        5.05620778379411        4.67820021783640     
   7.84323309715139        6.82160417888104        5.38257849868395     
   6.20035608947767        6.77224719812493        3.10357597527812     
   5.46825635817680        4.91014042228058        5.50505029792609     
   3.95378214704090        7.48802132486665        4.83338511685038     
   1.47918019572364        3.16854110618960        6.90318820163254     
   1.24960742381456       0.447733724288812       0.864437598352325     
   7.97495926950375        3.63237294990011        1.42064414616008     
   6.19115197837502        2.74114676123006        6.94179195632145     
   6.37827426458656        1.27060566337572        1.44264905088869     
   3.79521042653643        2.50039684205933       0.807084443285254     
   2.16759667951422        6.72884490544966        7.04724310887600     
   2.33735684975355        4.91807938874860        1.34635299970783     
   7.88269384574628        6.78003197995458       0.913563516274185     
   5.63190698814396        7.50105594493102        7.02202871900001     
   5.60485970975034        4.91971144339718       0.817735360272585     
   4.01712934795385        7.51573804830748        1.34442536036463     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.533534490067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.867139730550120      -0.545595263431293       8.488960560418113E-002
  3.205499112973173E-002 -0.610470312757083      -0.263771393513220     
 -2.063215024066901E-002  0.566523291432434      -0.508935158219587     
 -0.635815002004654       9.133299113455064E-002 -0.537004847335522     
  0.905601532808990       0.152063749617625       3.665136146049240E-002
 -0.126793638752752       0.553524846957935      -0.113940077751511     
  0.381629562391856       -1.15053451320042       0.752822904128621     
  0.770831455153463      -0.489939633523476       0.251565375115591     
  0.514996427553310      -0.621008376672129       0.623536938874717     
  0.477226821290863      -0.915698183432483       0.862340127426006     
 -0.354874405054502       -1.09007140862380      -0.387017095976336     
 -0.612933755190190        1.33984120331055       0.315906833055914     
 -0.225517925921798       3.258961397329559E-002 -0.211802134551227     
 -0.167360347295136       0.891029778839183      -2.387691944806934E-002
 -0.456058475610225       0.443342580897521       0.685009906619032     
 -0.554936745088665      -0.616296845333295      -7.412401767851810E-002
  0.439476086721988       0.142976616859913      -0.347981138855174     
  0.298064018857839        1.35208909067039       0.225041506804816     
  0.247922700902082       0.625652589340490       0.153323983317238     
  0.362384484572143       0.454508685968498       0.207314691994916     
 -0.141512776434005      -0.330499004952017      -0.532791711739159     
 -0.513533859646686        1.03401550842095      -0.224751382182188     
  0.175861605132756      -0.368119782064677        1.22842994322861     
 -0.503007285824911      -0.645108874710720       0.367751179567520     
 -0.251563849099657      -0.164255165309025      -0.139078178349402     
 -0.382644584431274      -0.294354216214594       0.333290636000345     
 -0.284760640386743       0.692042926114705      -0.588351843541600     
  0.535561618696843      -0.549368087281402      -0.525695354723086     
  1.825355387505855E-003 -1.035846950827811E-002 -9.427751564702917E-002
  0.153133613055899        1.65439680089044      -0.814959156964146     
  0.932407680350299       2.843308390108292E-002  0.201915653387993     
  0.350705032837110       9.948100385497645E-002  0.222702296818509     
 -0.142685998730112      -0.897761604369813      -2.011640174307860E-002
 -0.945656849560442       0.109556748603895      -0.171028507689557     
  0.187179821730778      -0.669780898345638       -1.10705458809238     
 -0.243665449420254      -0.228107364594380      -0.152753133766896     
 -0.387507687703052       0.460510223615623      -0.331991348492237     
   1.24543228908217      -0.436795477034780       6.821522438862768E-002
 -0.854799371951979       0.385280384406604      -0.376508465485550     
  0.651797939401548      -0.489235343850289       0.952024087504815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.9804956808246        16.3514914866389       -16.5835890683180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7956577531939       -9.38991716027996       -6.14652256424751     
**************************************************
     Configuration num.    294
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.941812753428759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20126177379229       0.648249416599539       0.110198414238494     
  5.198099106417261E-002   8.09815741405368       0.101060116167422     
 -3.686905088689040E-002 -4.214832447537852E-002   7.84383554871272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.141366613720533E-002  0.915391745120536        2.98040869892895     
   4.13156617880364        1.25064222648541        3.10522574856949     
  4.213557796303961E-002   4.79729250668376        3.02462600846198     
   7.78598504716606       0.905882166456251        7.04660378290882     
   4.00050430775867        5.31685274892585        2.96056216422002     
   3.61539666436539       0.610569607591531        6.99142077060387     
   7.44476022208869        5.10143798672193        7.01646432167967     
   3.49307926744662        4.66762962423796        6.94151633873506     
   1.71321389270783        2.80965296109236        4.97461823155903     
   5.85204683577022        3.08775955970492        4.98605802338800     
   1.93287111362097        6.88547650503388        4.98655304412706     
   5.93938645151813        7.04550412739681        5.04895736980609     
   1.79634596574814        2.77349007539865        1.03877540321386     
   5.89585590254610        3.05588195228012        1.07657956421690     
   1.82358817088764        6.76579591327651        1.10120839713535     
   6.01772381706009        7.27411959919305        1.18871139398875     
   1.96605405719312        2.44674594687211        3.01660982657773     
   1.17723150175053       0.464096651249459        5.16957674843018     
   7.98016720261091        3.62911361394401        4.72291707249398     
   5.29128344089573        3.29175351704514        3.04117307218652     
   6.28473034304057        1.30775170017000        4.64488569743544     
   3.58887788565380        2.31722077562593        5.32138399929615     
   1.45744481997702        6.97245068497882        2.98184537847511     
   2.40172658201971        5.04962325656586        4.68188743047979     
   7.85084771422017        6.84383656557362        5.41572663182790     
   6.18481948150682        6.76158101138295        3.07627550277801     
   5.46092852507009        4.91461015376916        5.52915076992132     
   3.94960688685300        7.47776117817919        4.84034612996909     
   1.48131359029951        3.18913417426949        6.89351714450559     
   1.25281898887587       0.456429865158143       0.865749803644489     
   7.97300739523886        3.65209312178317        1.45179642249292     
   6.17830212916716        2.72465145256652        6.95030974299450     
   6.35940211291008        1.26103310433066        1.47184053911038     
   3.78755388765701        2.47978713498458       0.815661841786027     
   2.16841513007348        6.72786108663217        7.02789450439686     
   2.35815607263910        4.94691525534519        1.33205265120192     
   7.85735449914652        6.79227097912519       0.945987160222564     
   5.65957991806251        7.48009224837628        7.05232895475272     
   5.63188770370400        4.94380391555016       0.781562340743931     
   3.99276009399945        7.51559922744416        1.39584164000285     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.628431786885     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.749760898761837      -0.549407673789441       2.769174178583233E-002
 -5.704494093770572E-002 -0.889368338262826      -0.411095249740271     
 -5.571507790901242E-002  0.684606722513820      -0.415454702486227     
 -0.523918041218368      -7.304948353333768E-002 -0.544638510141668     
  0.896153923750444       0.331298983090263       1.797768230663390E-002
 -2.339829927523379E-002  0.270492883450299       5.180173425879449E-002
  0.245141247635571      -0.935679490698607       0.642864376237041     
  0.858321075560245      -0.282360037221883       0.181360910820394     
  0.442288639179282      -0.693293010208283       0.192498525622259     
  0.122592010614494      -4.296167428726570E-002  0.742726585577006     
 -0.633518845420110      -0.757294706600767      -0.246142906850082     
 -0.603848188501553        1.11087274974196       0.324049814076554     
 -0.163856806146307      -1.887988552709451E-002 -0.136825811664833     
 -0.134843556783196       0.725466694493208      -8.939395717054155E-002
 -0.108233262719753       0.643719248276939       9.177523189116410E-002
  -1.23441986171649      -0.541621991911413       0.129127284463461     
  0.100902238499368       0.263498271728064       0.166204794786935     
  0.234580913977215        1.30217350419461       0.181610858911853     
  0.435536602023840       0.506295729839431       3.177519024874999E-002
  0.473281716836748       0.710032608171413       0.420411804990007     
 -7.001115583492896E-002 -0.843819959154987      -0.267314368898489     
 -0.285392602230516       0.992535207944971      -0.189421228534730     
  1.414627971062870E-002 -0.428795482213601        1.08517620187807     
 -0.425544840937545      -0.728532383903018       0.288930485666369     
 -0.394098828684867      -0.188056314237796      -0.313183854634352     
 -0.216813500406743      -0.345089304781392       0.856061403469298     
 -0.106664929850697       0.402628390775504      -0.762444202723840     
  0.785167023421959      -0.468423573698589      -0.431424084997067     
 -9.170164158825342E-002 -0.107024289159863       0.251388993476069     
  1.250270337098790E-002   1.55034451184683      -0.868102146277015     
   1.01685224167099      -5.849196366465675E-002  5.609797946973670E-002
  0.414702445691277       2.408680515113479E-002  0.246444269995767     
 -2.245365357732809E-002 -0.587916020862820      -0.167308763409362     
 -0.956132462840219       0.278414431235253      -0.326872790555201     
  0.123790211293411      -0.625575453858426      -0.505256737930736     
 -0.373637573575601      -0.492872934073760      -6.872579778996507E-002
  0.241633984307369       0.358477818089718      -0.467771060871935     
  0.949240037505593      -0.109448910763428      -0.134254213071636     
 -0.979409489882308       2.230207270100330E-002 -0.152774633861345     
  0.855605107359182      -0.439763001719517       0.545996020211970     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.0528981869556        13.9198841983515       -22.7886862106096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.6215423135865       -9.85156040199292       -6.27007950344899     
**************************************************
     Configuration num.    295
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.941812753428759E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20631103480288       0.646101774316025       0.112817843344714     
  5.198168643957267E-002   8.10106383652652       0.104945973836456     
 -3.690416412500443E-002 -4.218846557252701E-002   7.85130583771457     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.855287145287603E-002  0.920411002735834        2.98355575837447     
   4.13578142599825        1.25588070471919        3.10236365001718     
  3.803153692670391E-002   4.79759974438919        3.02811316878173     
   7.79276638925846       0.912490697086024        7.05270341708010     
   4.00627646668971        5.30848050491146        2.96675232759585     
   3.61657114907431       0.606892974980482        6.99906594304965     
   7.45404337493308        5.09996956822785        7.02917356909099     
   3.49651550087375        4.65931930345903        6.94931309189314     
   1.71501966391236        2.81394882715213        4.98879278983939     
   5.88044737545513        3.07033923119182        4.99847306525123     
   1.95344850972424        6.87646072345234        4.98476427728655     
   5.94053548723080        7.05782451789344        5.05295238095857     
   1.79482436078115        2.77963992664033        1.02792024450172     
   5.89758793783243        3.06799939415427        1.08526389214318     
   1.80983959324451        6.77256881167067        1.12513158106949     
   6.03173367969987        7.27157893924695        1.18662308384654     
   1.99592748176478        2.45101017093908        2.98293502716505     
   1.19582061505169       0.491770808343145        5.18267108039566     
   7.97740255708399        3.65855306491066        4.75012646179621     
   5.28887083814704        3.29169625059026        3.02836842120054     
   6.29576431059975        1.32713367230245        4.59350089237129     
   3.55446916116745        2.33129063747509        5.32900116411502     
   1.47945446725307        6.97503809188049        3.02397245787980     
   2.38517619084040        5.03155463176157        4.68904097315427     
   7.85219152568137        6.86536967129078        5.44256586342358     
   6.16328015905989        6.74827378727578        3.05464291755525     
   5.44986168202589        4.92221598526215        5.53734072504103     
   3.95776562639828        7.46238340446634        4.83906838010333     
   1.48530796317779        3.20823034240980        6.88601999910550     
   1.25746994073288       0.489441606107707       0.848834408941700     
   7.98662476543383        3.67131999594197        1.47976821196077     
   6.17108952986048        2.70658503171791        6.95595628968041     
   6.33914595558169        1.24392395669251        1.49624709023261     
   3.76659683181376        2.46257577589206       0.816510813079302     
   2.17259911824241        6.71791253298204        7.00330706283773     
   2.37244905669920        4.96837030554192        1.31716610469440     
   7.83481765426671        6.80894890193063       0.969697290848105     
   5.70355382954277        7.45618304617418        7.07809781481871     
   5.64123714085508        4.96662230329603       0.739079159502280     
   3.97961509063489        7.50713826654895        1.45448378827561     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.725417895490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.589336810049083      -0.510866103004482      -1.365288125547635E-002
 -0.119804886506440       -1.06248130542268      -0.511260505292906     
 -9.695934148644592E-002  0.755411154158396      -0.259680328360404     
 -0.416968021614674      -0.246018172849080      -0.585103496690925     
  0.840663867470615       0.475477747515303       7.273726032327031E-002
  5.640641959960202E-002  5.137004482016996E-002  0.141254531016301     
  0.131278618342370      -0.666153151516424       0.443812584171322     
  0.930945263616967      -0.144195014389226       7.572308958927658E-002
  0.287274632491218      -0.695599184938198      -0.134911106091562     
 -0.221314135902907       0.784212560044202       0.590780691138736     
 -0.930410140500388      -0.303063385839025       1.508927700218432E-002
 -0.504363126905577       0.838448375181229       0.318319230241813     
 -0.122609462626650      -7.596125349521926E-002 -4.463966456038400E-002
 -9.933264679823928E-002  0.457119350097317      -0.152900036262025     
  0.161903149728491       0.887864345160532      -0.366937482064739     
  -1.79472600876132      -0.461191090294802       0.370923036229559     
 -0.191190838733109       0.312138002391163       0.472329484179217     
  0.278054520639143       0.925515423498628       7.168752113508371E-002
  0.515423926741909       0.346471847517983      -9.426228472944780E-002
  0.561443178380228       0.826360966279863       0.539089801738207     
 -3.674304452971541E-002  -1.20382373505788       1.809408170861571E-002
  9.468968812155158E-002  0.771602221313069      -8.220924765360539E-002
 -0.152116209465495      -0.329047707250893       0.647284681668591     
 -0.362360841066660      -0.649000437262997       0.183928831723329     
 -0.440445354064319      -0.212142705100516      -0.444020757031808     
 -7.445615373740961E-003 -0.398784756860161        1.20037159112899     
  9.921321512254848E-002  9.419622901808410E-002 -0.836224287983021     
  0.880656719126045      -0.322094544060462      -0.290739039080139     
 -0.212496905796459      -0.172417813369412       0.611459622503126     
  1.884641909610819E-002   1.04023618409500      -0.714730507204186     
  0.966824719872943      -0.120051150190812      -8.634180102897296E-002
  0.424065204783055      -1.009083847905517E-002  0.259072145977628     
  6.841585835571508E-002 -0.176983206070042      -0.295822139507583     
 -0.875768713676561       0.365453080984199      -0.464413421169318     
  9.019266762160801E-002 -0.473842127730265       1.505062281581749E-002
 -0.516425020239320      -0.557200161203163       2.492695201119040E-002
  0.948327183638756       0.231307686370932      -0.529405865572113     
  0.495113519952492       0.253683873685903      -0.309568655459318     
 -0.996639496490924      -0.318122669040641       9.533446845219609E-002
  0.846316526353973      -0.333971042241648       7.841508418478926E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.7689026743029        6.75637299135527       -27.6090454412235     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9616662427928       -9.39785634224947       -6.35940123864534     
**************************************************
     Configuration num.    296
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.909146154655314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20992544630615       0.644152176354096       0.114445175273705     
  5.198176596743404E-002   8.10311594805595       0.107777814633579     
 -3.693514049979126E-002 -4.222387744953832E-002   7.85789601521796     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.505647480538335E-002  0.924749035425125        2.98587470872091     
   4.13869752415601        1.25974365321725        3.09774021877824     
  3.384535899020891E-002   4.79938720845175        3.03045505839334     
   7.79845794558393       0.918873232951900        7.05567675723111     
   4.01273087859161        5.30173076832561        2.97187067309919     
   3.61698626587944       0.603590780440774        7.00655424839235     
   7.46234358952951        5.09756047268493        7.04041705237257     
   3.50153631486984        4.65038860103878        6.95479373168997     
   1.71732906159041        2.81459163048400        5.00143275269074     
   5.90608566992402        3.05638058323026        5.01351509604782     
   1.96838474841164        6.86517337970518        4.98107721744281     
   5.93600333273208        7.07213770640075        5.05752256724176     
   1.79309280063423        2.78684348235509        1.01741133374029     
   5.89931978172240        3.08275959466375        1.09338363430729     
   1.79668305004664        6.78221570546576        1.14491006790387     
   6.03651939679891        7.26739068859249        1.18362429445637     
   2.02240130273605        2.46175593384843        2.95859148589689     
   1.21805159838877       0.534182866948727        5.19609978699260     
   7.98137244464383        3.69282361810541        4.77506522363412     
   5.28954765557800        3.30556497845524        3.02368567428246     
   6.30706052811386        1.33053992103300        4.53935581563708     
   3.52453623818514        2.35388248454548        5.33090000791593     
   1.50252455271479        6.96674302815322        3.07208789588399     
   2.36419225464262        5.00529141125773        4.69604440712118     
   7.84504915796150        6.88363513635594        5.45802013513457     
   6.13800290426270        6.73198033427587        3.04665474719044     
   5.43826888997814        4.92933282301873        5.52874722629917     
   3.97973969648421        7.44223595828419        4.83281408541773     
   1.48750687817823        3.22499683197076        6.88696647824704     
   1.26185743795291       0.537979722273109       0.820369769373446     
   8.01374166580949        3.68737760655916        1.50260811786304     
   6.16464831971871        2.68729804218031        6.95921047139888     
   6.32022264864699        1.22524716011469        1.51661188581839     
   3.73102459234562        2.45138418331831       0.808703798306282     
   2.17784626272356        6.70235815356888        6.98102577830790     
   2.38041431626280        4.98441460483676        1.30338074204730     
   7.82408812092908        6.82595585077895       0.980659606976423     
   5.75514166121813        7.43608623511440        7.09856716779951     
   5.63305022376206        4.98400188801656       0.697153950337633     
   3.97992324037853        7.49089595311811        1.51271135521727     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.785462626125     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.414109470504138      -0.445465610825467      -3.342987478745026E-002
 -0.142945265974509       -1.11038062555259      -0.527586034156462     
 -0.109544048926331       0.792590556509902      -6.282281974239760E-002
 -0.317006117849009      -0.410083900944130      -0.647108878072995     
  0.713753722540597       0.579220419854837       0.189617913453758     
  6.547572336595540E-002 -5.080262126144752E-002  0.123997007843426     
  8.533785209231336E-002 -0.381190919889131       0.197108737788968     
  0.924938098038889      -7.005848191790945E-002 -4.299362594218424E-002
  5.613791142282228E-002 -0.611969426087967      -0.334159353473800     
 -0.483758500307629        1.28351576324442       0.339428923640901     
  -1.09373432266085       3.449883089329315E-002  0.364890338431816     
 -0.289285679469096       0.570419075196132       0.276857986858218     
 -0.130456291818822      -0.110851809255473       5.871839845010288E-002
 -7.122129154719614E-002  0.159016671807726      -0.186611259072145     
  0.367991174957574        1.00066365142508      -0.642533647261847     
  -2.05903483402882      -0.423594394822311       0.664828308309083     
 -0.405554718805613       0.281919695595109       0.599104686936453     
  0.313073865774298       0.474381155755741      -3.588198581092054E-002
  0.480021126877594       0.147909203702563      -0.193767438839811     
  0.645206876518715       0.739637101728419       0.523656389664218     
 -6.356451205404606E-002  -1.23499286966896       0.339137224455889     
  0.554967994309684       0.456513354741061       8.436935624855718E-002
 -0.325256403540531      -0.118980850134159       1.311847801170316E-002
 -0.303046548229800      -0.460448679048931       0.104103835706674     
 -0.401281859110770      -0.235662810134529      -0.505300303468863     
  0.237596727318499      -0.420354809868717        1.24703640836290     
  0.283464234159441      -0.170243987731672      -0.776312851035692     
  0.763189032728102      -0.126326817565982      -0.125335769404904     
 -0.317838508396883      -0.210601099907563       0.862561990423004     
  0.109003686712085       0.375670095549584      -0.451093603498206     
  0.741909797673927      -0.150723489426295      -0.213649935369259     
  0.397502784664090      -5.097917141825574E-004  0.289561777919480     
  0.118678703127936       0.223824827881444      -0.413404410805503     
 -0.621788255470890       0.364952513885420      -0.556435928782797     
  9.531598121393002E-002 -0.250159097527470       0.355683877196342     
 -0.647974922095594      -0.468334416917132       0.106843452521752     
   1.44053096329576       0.144002789824054      -0.478503511455112     
  2.632372658217333E-003  0.557480516049509      -0.438238859908920     
 -0.898231340755098      -0.563407297945675       0.317255311851188     
  0.692415954449800      -0.183647355164598      -0.378354735175475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1028468893314       -2.51545301556636       -30.5783622835711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6041475527288       -8.52301325648251       -6.18091849514715     
**************************************************
     Configuration num.    297
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.909146154655314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21234764794218       0.641083980851372       0.116116971586103     
  5.199307657249499E-002   8.10519214608189       0.108235874734859     
 -3.696166431388374E-002 -4.225419920439035E-002   7.86353891707886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.134549885763501E-002  0.929403318066324        2.98842443352957     
   4.14026581834059        1.26147315571907        3.09185092094027     
  2.960125085399705E-002   4.80222025717597        3.03038003747450     
   7.80329154048455       0.923638430579615        7.05570799566484     
   4.01936868851920        5.29527755624511        2.97546929685693     
   3.61759461283147       0.599500413213773        7.01322411484661     
   7.46937785171010        5.09406389929025        7.04999803817491     
   3.50805858388345        4.64102301048569        6.95823239138864     
   1.71954470363011        2.81370843922613        5.01198603028013     
   5.92727715507023        3.04812658350421        5.02787021395171     
   1.97535242917491        6.85374173456677        4.97544467415457     
   5.92781928301638        7.08847274230507        5.06204680005230     
   1.79123598826299        2.79392674821593        1.00638341016641     
   5.89859567508279        3.09712205464710        1.09929508802628     
   1.78565177917085        6.79635387302774        1.16042031630589     
   6.03145835113683        7.26068033220137        1.18010419650400     
   2.04329895541703        2.47785665572758        2.94369931098598     
   1.24601491053091       0.582157657865522        5.20892291627971     
   7.99609541755085        3.72593380659489        4.79905497996478     
   5.29853844803778        3.33008684934754        3.02559972701848     
   6.31830533049781        1.31227952947027        4.49071042910871     
   3.50922896506832        2.37971436283562        5.33181064504105     
   1.52324176411059        6.95236977007057        3.11442417587796     
   2.33699521552063        4.96976038004541        4.70011161532389     
   7.83291919935969        6.89639127948951        5.46135493921167     
   6.11204429739229        6.70856412782053        3.05392365158099     
   5.43180887254506        4.93099024168261        5.50393375622138     
   4.01509414069252        7.42068224895254        4.82297967594812     
   1.48542764031780        3.24113012631635        6.89905874985532     
   1.26785557040119       0.591544198648700       0.785653536059597     
   8.05224529213033        3.69982414744482        1.52060947238773     
   6.16179011913379        2.66595501102696        6.96727284461273     
   6.30096721303280        1.21053436949454        1.53334895357430     
   3.68433907260241        2.44522608686687       0.790929394143987     
   2.18571917835392        6.68272007809720        6.96387352907028     
   2.38280152434287        4.99554279708477        1.29059007375818     
   7.83332107006801        6.84668779977426       0.981450275828218     
   5.80293326561990        7.42388063816221        7.10962397664079     
   5.60770414308264        4.99390709920365       0.659388147055174     
   3.99358045140843        7.47345664151297        1.56135941941408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.820953978298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.261909545517085      -0.368956437360438      -6.477153535205137E-002
 -0.135602770228595       -1.03582831631909      -0.463806810189817     
 -7.284418742979314E-002  0.815220429268243       0.138136641425163     
 -0.211972338139304      -0.567001975673551      -0.685472411110203     
  0.504189865030392       0.635545754433546       0.335927755937505     
 -4.091422203078306E-003 -4.540351988133080E-002  2.797634475128338E-002
  0.123604482042203      -0.101816762151573      -3.235948945928926E-002
  0.814390861266096      -4.678591576807823E-002 -0.158623415361919     
 -9.191516891864669E-002 -0.474285840037614      -0.396531655993308     
 -0.617893086773352        1.32253041487828       2.307112432852220E-002
  -1.06137989065705       0.138625655037393       0.806102197535773     
  8.720679802408106E-002  0.310964554866398       0.194951699199898     
 -0.212972356165327      -9.257451923087914E-002  0.182205880422095     
 -4.199058975705487E-002 -0.110912546419177      -0.171929260882587     
  0.521353230515816       0.881646235492388      -0.852815953000562     
  -1.88657272282166      -0.442908685241570       0.962698023302867     
 -0.512170406253547       0.173487453878152       0.626171775042208     
  0.289155045077723       7.131333946926177E-002 -0.125896608811798     
  0.294416649875732      -7.931189459795493E-002 -0.256685268633219     
  0.716062705822043       0.465454295004527       0.400161415274281     
 -0.153698863676031      -0.847410745617637       0.691628202916053     
  0.941672568402681       0.155452301909867       0.234774540344891     
 -0.475358847601211       0.147013828351162      -0.631394622410605     
 -0.233136581297839      -0.153216540098385       5.017390994462261E-002
 -0.297560229732778      -0.252763720669131      -0.488901897665263     
  0.500548191935898      -0.380174418126041       0.977231211149542     
  0.413241718107306      -0.373496988531997      -0.587962125996059     
  0.358106203910853       8.531127733503800E-002  1.677088671946603E-002
 -0.387526624806508      -0.232665744782253       0.909723100388194     
  0.206494152707836      -0.221265902557538      -0.152660040864128     
  0.321991490814563      -0.157956714046511      -0.310924210710167     
  0.338927377409129       8.106497340377251E-002  0.271270907338409     
  0.147563720239201       0.519210597264722      -0.507502281448489     
 -0.141417825180066       0.298055718186460      -0.577620918722537     
  0.116680079738863       1.337217249497977E-002  0.507459881439971     
 -0.732723843260478      -0.281010491505133       0.189567975595500     
   1.42935073667130       0.117987483590437      -0.349177117124117     
 -0.408393747959296       0.732863976171948      -0.453251587415178     
 -0.681317838427338      -0.691317465763711       0.487288528381121     
  0.476229013645394      -2.548744724733608E-002 -0.754851971624343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1368795714796       -12.2099506432121       -32.3064458034945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5807856996084       -7.67078410298720       -5.60042425174167     
**************************************************
     Configuration num.    298
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.909146154655314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21411922385924       0.638058934803091       0.117283849718152     
  5.201322919419962E-002   8.10733011085042       0.106884525165725     
 -3.698180789767982E-002 -4.227722714477732E-002   7.86782443446677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.687586646919550E-002  0.934047282637939        2.99037978959582     
   4.14114660204430        1.26096160662564        3.08367359765958     
  2.578532956280808E-002   4.80627996060343        3.02900350121319     
   7.80672059253769       0.927782634880030        7.05227497804879     
   4.02643757142159        5.29069912928809        2.97805998996949     
   3.61791198406363       0.595361312942879        7.01813207623946     
   7.47653377054065        5.09062401541548        7.05718000207216     
   3.51664859664528        4.63190855201978        6.95815038108520     
   1.72181587718898        2.81118249148117        5.01910532749792     
   5.94425815559616        3.04670045612709        5.03989097883656     
   1.97663126935119        6.84310406369615        4.97033323015042     
   5.91944983092703        7.10562994338643        5.06515346481861     
   1.78812615319397        2.80130641906783       0.994341064347459     
   5.89723056592928        3.11157846702861        1.10350353727557     
   1.77649720288763        6.81494215265605        1.17060098617225     
   6.01721005944927        7.25140283287570        1.17821126717544     
   2.05551000499725        2.49809506295067        2.94295477827201     
   1.27596866793002       0.630579071449382        5.22029499142172     
   8.01608396892410        3.75580109826756        4.82110047427099     
   5.31452691556968        3.36189940695515        3.03026205397325     
   6.32780056652504        1.28053603192578        4.45160979072725     
   3.50861726111970        2.40312408201751        5.33310105808717     
   1.53880418620737        6.93900409205879        3.14482034562432     
   2.30576801810983        4.93025316437495        4.70120316229186     
   7.81833191423159        6.90413783481039        5.45331438388832     
   6.09083335644525        6.67762026223542        3.07388109985296     
   5.43435233723361        4.92588347377995        5.46796522512294     
   4.05597537956448        7.40234892051323        4.80786618299062     
   1.47737452223999        3.25606483999150        6.92158925252415     
   1.27745757385923       0.643784715484545       0.749187223066905     
   8.09826818473634        3.71030140033009        1.53060084366640     
   6.16344633405451        2.64553892357919        6.98040592506841     
   6.28334714189401        1.20388252830999        1.54162840966809     
   3.63538390945317        2.44310702099470       0.763226258334865     
   2.19525905287773        6.66469065616966        6.95308896152875     
   2.37740934271938        5.00171390725930        1.28011083282726     
   7.86131741327639        6.87008371282353       0.975382338556376     
   5.84427667467091        7.42454424056619        7.11215231406824     
   5.57128636304028        4.99283240271866       0.630427935331483     
   4.01831174554674        7.45545086463444        1.59624937509089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.785152604680     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.148345838171449      -0.291582690606175      -0.100393596699176     
 -0.119602096382116      -0.851693153074669      -0.336496237326019     
  1.958006048083495E-002  0.823072461137807       0.305354599622404     
 -0.105990807160155      -0.703362110347025      -0.677159004580196     
  0.215044825848766       0.628328213834116       0.457460127928900     
 -9.673451740223181E-002  3.290016497601443E-002 -0.105502569777124     
  0.223508414442274       0.142857178076362      -0.208926668985302     
  0.598893867157963      -7.038203506021340E-002 -0.231898784406570     
 -0.108053912748110      -0.318085292769287      -0.332375830308761     
 -0.663191131099615        1.07890086408626      -0.287549146785670     
 -0.937128724650623       0.101608783973505        1.23709699115840     
  0.594905866206204       7.890569276635610E-002  0.100272307975816     
 -0.319332632127203      -2.670866886489051E-002  0.356019965156306     
 -2.352234098327782E-002 -0.376295808909136      -0.139547284531748     
  0.614776785625559       0.572821275991830       -1.02604972614640     
  -1.29476385570350      -0.457598775347186        1.16893447310202     
 -0.497634159557156       1.870534671800380E-003  0.531761249078782     
  0.224635887172552      -0.282175078544175      -0.193344047224179     
  4.064348996638901E-002 -0.306836860336814      -0.287275543724153     
  0.779478933695801       7.115491386866733E-002  0.213956406578399     
 -0.250846469974614      -0.292175982528099       0.992633037931254     
   1.16104990064575      -6.375277787988552E-002  0.337819887991570     
 -0.568528609757708       0.401446900973210       -1.14181072471869     
 -0.139995570661649       0.207882231115732       3.007842545150895E-002
 -0.126145405956155      -0.263820259086746      -0.408035216759138     
  0.741322168662604      -0.275636922680378       0.501687704856360     
  0.453202311043347      -0.473465170176772      -0.300166925529960     
 -0.294665306228215       0.277715423303395       0.125910874078901     
 -0.401805271514514      -0.228821873270720       0.715894523439639     
  0.277443859549492      -0.668526753797085       0.126356554064420     
 -0.266978607980469      -0.142561454696300      -0.344157389798755     
  0.258571211475820       0.231981575721069       0.207521129292825     
  0.161901138471954       0.697647256766489      -0.538133315385762     
  0.486749539153008       0.189307291157920      -0.521673146619886     
  0.152108474848500       0.252386832659318       0.501751272048996     
 -0.732062662574192      -6.932698752944200E-002  0.266826744847450     
  0.952856680472663       0.134923871546177      -0.192684310944763     
 -0.733400772881382       0.757510230369428      -0.355487025942137     
 -0.386019241908817      -0.671515188553493       0.581277019535993     
  0.239595058148824       0.132842888452701       -1.02245349911981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0449523016433       -20.3885349988571       -33.5418747435763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0960490041889       -6.94267145695942       -4.67394701668918     
**************************************************
     Configuration num.    299
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.909146154655314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21533322653085       0.634478319994218       0.116751832714483     
  5.203252676012236E-002   8.10935109999387       0.105554050624883     
 -3.699425530383195E-002 -4.229145689305653E-002   7.87047260154799     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.207036895641576E-002  0.939711267375335        2.99215671809513     
   4.14188258677932        1.25886642190448        3.07366906079964     
  2.172942186371564E-002   4.81212446244728        3.02739447780066     
   7.80955687775423       0.929777572317674        7.04459390888125     
   4.03386971416225        5.28628372278714        2.97944303877886     
   3.61769769291476       0.591426331784870        7.02115261377663     
   7.48283177049899        5.08637748533919        7.06070285746227     
   3.52663428526795        4.62197770507156        6.95522715121398     
   1.72409961027239        2.80801591348809        5.02499466770125     
   5.95752544041729        3.05013123345002        5.04872335997162     
   1.97306954863121        6.83378762319042        4.96959089724051     
   5.91286897358267        7.12277466342268        5.06732723841511     
   1.78152540411224        2.80866957524589       0.983086868268709     
   5.89610683846752        3.12595863805435        1.10464547053156     
   1.76916494038434        6.83644650757355        1.17569768968463     
   5.99535576958285        7.23938667356145        1.18069288699418     
   2.06076704585647        2.51903460578005        2.94990005186387     
   1.30974147739396       0.671998419272980        5.22815948249700     
   8.03776121286875        3.77996101807676        4.83625112316097     
   5.33860113371459        3.39327001287805        3.03616290880850     
   6.33441337945810        1.24286144118290        4.42513279456817     
   3.52462478303440        2.42239585962322        5.33361467975319     
   1.54738241262822        6.93078012822317        3.15663861008652     
   2.27328769283357        4.89277610212896        4.70036745689320     
   7.80303700040293        6.90550287963159        5.43504490995848     
   6.07902111912141        6.64227709976554        3.09989680913464     
   5.44494769906547        4.91297890666806        5.42460364634707     
   4.09045115269472        7.38750083855694        4.79356622435685     
   1.46503968237568        3.26882059004085        6.95254747920897     
   1.29138336482041       0.685736464916127       0.713621873575568     
   8.13889175848580        3.71863670150017        1.53349761002475     
   6.16958860420162        2.62826329457265        6.99482015774067     
   6.26725175813867        1.20836059783843        1.53923419403573     
   3.59245439225036        2.44821024549704       0.725231151127669     
   2.20835616364544        6.65188988659102        6.95028577479698     
   2.36433360831642        5.00702193872985        1.27514613548329     
   7.90245172941022        6.89508275756630       0.963786723009473     
   5.87454672025749        7.43774113887579        7.10720142055937     
   5.52767892932893        4.97923877583049       0.613212663006395     
   4.04959175696029        7.44044161601034        1.61523376617623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.667706513465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.106025263441403      -0.240755027249629      -0.152992728393200     
 -9.170467655782609E-002 -0.617144925330093      -0.179086336922998     
  0.154347280891236       0.831683497269068       0.406344647299384     
 -3.238414436314066E-002 -0.809257583370486      -0.607531810834674     
 -0.107655413383008       0.566724333166382       0.541786629905758     
 -0.160953426730322       0.141444913293721      -0.248461126154947     
  0.337033541505737       0.347728441240145      -0.311928668740546     
  0.334466073316311      -0.109600395809848      -0.254025129888512     
  6.118212818650183E-002 -0.180303799160232      -0.226664749246418     
 -0.685657627474723       0.718644934121094      -0.548072751637761     
 -0.806688521429802       2.082097208197982E-002   1.43908725577802     
   1.11775611536013      -0.111889882689308       1.370987270424396E-002
 -0.335772044435398       6.001305651327476E-002  0.540346692999317     
 -8.030278529235295E-003 -0.674224095525413      -7.776341811519004E-002
  0.657498045780202       0.184769957926110       -1.15759855808693     
 -0.481389175012728      -0.390740216230695        1.17143381137259     
 -0.404225189099192      -0.199179065462453       0.375903392839044     
  0.117874038141595      -0.546762077321141      -0.228645407890730     
 -0.196136325701728      -0.525456423023018      -0.260299128333884     
  0.803042958519788      -0.322282925031823       3.857428636738749E-003
 -0.293487359303918       0.206935962244689        1.16488450639532     
   1.11273115801275      -0.170989961051711       0.379737802149198     
 -0.579380827943240       0.605252507308508       -1.28807724448855     
 -3.985612705290082E-002  0.541216156129417       4.331113984884112E-002
  0.103800967587627      -0.265633037671555      -0.265883565386408     
  0.890241273770801      -0.131403018744838      -1.332017111448771E-002
  0.412127765622179      -0.433855324318178       6.217503817617414E-002
 -0.997685002051790       0.429939011388075       0.162622193889846     
 -0.398365216028873      -0.193484152143350       0.322619355818863     
  0.298370070605173      -0.919995317197679       0.360363743407974     
 -0.896865468307580      -0.116859186630598      -0.315260080317524     
  0.188255219197832       0.430341006367905       0.115740007171776     
  0.178036851520142       0.746282642155092      -0.490699846997937     
   1.09158622114221       7.190922850603219E-002 -0.390596378378485     
  0.169891360590397       0.415858788281171       0.387329976220255     
 -0.640560956176153       7.591516897247658E-002  0.317107826628133     
  0.232805500591693       0.129506516328029      -6.996914889689847E-002
 -0.949843867780122       0.646519178189337      -0.169323235618939     
 -6.152598941399488E-002 -0.486756046999686       0.587369109679990     
 -1.731103871926444E-002  0.266079896113747       -1.14566584767206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6692336478473       -25.2750029597966       -34.4553290588536     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.0244663289051       -6.29273633510600       -3.54467389152153     
**************************************************
     Configuration num.    300
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.909146154655314E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21682719984913       0.630768653149843       0.116445969314336     
  5.204578757957503E-002   8.11069300234915       0.104574709210649     
 -3.700028867058142E-002 -4.229835417663978E-002   7.87175619131905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.762513333785820E-002  0.945619361428937        2.99351271927942     
   4.14200991014936        1.25622120818024        3.06253868085881     
  1.840899220986549E-002   4.81870335324961        3.02610971252719     
   7.81240384490957       0.930244540187620        7.03457507208368     
   4.04106270859067        5.28196730381651        2.98080973549111     
   3.61682488977046       0.586584835835877        7.02358217341110     
   7.48959657060676        5.08251643038736        7.06204346934147     
   3.53813992357819        4.61160194123949        6.95105307384196     
   1.72613480830473        2.80475735571672        5.02997447425456     
   5.96865207590170        3.05745160302755        5.05428129941064     
   1.96571255728094        6.82479186823453        4.97431648997711     
   5.91237658188918        7.13909227023785        5.06843793242526     
   1.77446485875113        2.81687641069750       0.973902899654757     
   5.89599448719828        3.13651024610934        1.10411284102673     
   1.76453972119979        6.85794519712207        1.17574074880173     
   5.97047972938864        7.22552202542754        1.18925449797346     
   2.05933500715659        2.53829543858209        2.96143602653902     
   1.34682075424571       0.702540917086124        5.23311406489159     
   8.05686433471077        3.79333733901948        4.84457614333804     
   5.37127721425971        3.41942244183608        3.04114582308957     
   6.33844140825524        1.20601543176566        4.41728996528051     
   3.55219845949143        2.43693512322880        5.33821034901551     
   1.54609836901319        6.92788332195675        3.14734319895173     
   2.24523862244626        4.86402270497041        4.70010345047740     
   7.79079043523914        6.90030048305572        5.41148870663958     
   6.08239933689443        6.60418143703755        3.12706177430608     
   5.46313032430909        4.89532408874226        5.38223642239025     
   4.10591215093166        7.37878117197439        4.78322968550672     
   1.44631940110469        3.27987245118502        6.98842712595869     
   1.31099701652389       0.710366139016317       0.683634263497272     
   8.16697170432587        3.72507932840791        1.53084239638457     
   6.17944921122683        2.61890910255351        7.01403005039033     
   6.25387689665908        1.22426911407344        1.52805927123457     
   3.56698421227238        2.45599786960457       0.681766721828625     
   2.22497726453626        6.64531796752935        6.95630964988834     
   2.34649903054298        5.01260488946111        1.27756261639416     
   7.94629890056649        6.92185815268979       0.952251486627347     
   5.89025809480051        7.46398749407067        7.09692452667512     
   5.48404270526313        4.95880160858764       0.607726865385046     
   4.08127121490481        7.43129985991445        1.61289692600692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.560499963285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.146807123357909      -0.213050060311811      -0.220950023091636     
 -4.328634933722497E-002 -0.386754871041702      -1.483675050898319E-003
  0.305184257999653       0.814511206007660       0.411924977827154     
 -1.007059487981329E-002 -0.852825538431002      -0.469514202744261     
 -0.372530068032069       0.474017874945949       0.574195033712024     
 -0.161872680156265       0.249475105571932      -0.393936943226618     
  0.411410641584031       0.477962714531176      -0.320838982504129     
  8.808660480727412E-002 -0.156627118111848      -0.228055852096883     
  0.349583813606963      -7.849265566426657E-002 -0.104153816408707     
 -0.691234356751618       0.293751308958919      -0.700199156497281     
 -0.702299688230389      -2.940763785136469E-003   1.30805934405901     
   1.32793058631675      -0.207980928816938      -5.642135599112477E-002
 -0.206735847156079       0.100232337344530       0.737968588148848     
  1.440868078527941E-002 -0.937107709971822      -9.045350358017734E-003
  0.686281567313146      -0.188486685034976       -1.25924710257121     
  0.386772379870379      -0.242076425415849       0.944137353351224     
 -0.258198119996425      -0.391800019945675       0.200763546822708     
 -2.576192581077752E-002 -0.729989249051968      -0.244154750621836     
 -0.355065181586523      -0.703575124827634      -0.186840078894699     
  0.743539053237286      -0.627426487200281      -0.163233664847072     
 -0.269942459524391       0.575286807817282        1.16851015947926     
  0.854640681350690      -0.165568089699388       0.332622287024819     
 -0.500245607902528       0.744287775962187      -0.974959771497638     
  4.504301580592189E-002  0.774329239976716       7.991440088103061E-002
  0.356869577720412      -0.248448950236604      -8.643287666891504E-002
  0.850058634618985       5.242225615504222E-002 -0.451458796953569     
  0.299366552150908      -0.250994078896116       0.436322292446542     
  -1.36709581708903       0.480858163447469       0.122748903341077     
 -0.358863780343834      -0.132272474658733      -0.225482833437500     
  0.257701108705362      -0.995500171093910       0.530340927241935     
  -1.39300184819726      -0.100602398255928      -0.236361347765990     
  0.163318484991979       0.626684524562575      -5.289543004434596E-002
  0.206626132964645       0.639381287453137      -0.343067727045827     
   1.41390289295459       2.760115672510254E-002 -0.175008911683514     
  0.138672215047482       0.470554406986918       0.219060967916821     
 -0.480485656456644       0.155581214400841       0.334810156402172     
 -0.468784502151787       6.716541788692139E-002 -2.995265826629164E-002
  -1.02837797369506       0.433736262735029       4.125706970045797E-002
  0.234484377049227      -0.184370167982058       0.532024256341386     
 -0.316726067465548       0.345812839977271       -1.05287520242450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8358844887716       -26.9297786517914       -35.9039577945545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9099443730831       -5.61558940763709       -2.98609552687595     
**************************************************
     Configuration num.    301
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957314547338944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21898464204383       0.625802805964228       0.115412378072979     
  5.206353715458377E-002   8.11231734154673       0.103025366649345     
 -3.699986585922537E-002 -4.229787082299238E-002   7.87166623883436     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.314256387130929E-002  0.951828569733439        2.99353412095408     
   4.14146443389504        1.25268520917086        3.05052918300826     
   8.23514072641058        5.45178012696281        3.14025674633636     
   7.81521688661628       0.927701914495585        7.02097791178905     
   4.04777667941187        5.27844868617364        2.98130145717221     
   3.61579835647645       0.580646892265938        7.02371977910600     
   7.49752173718837        5.07797133123120        7.06078600967281     
   3.55018181654634        4.60117251547397        6.94445810337658     
   1.72961153738194        2.80326761917163        5.03441872838798     
   5.97857483477550        3.06554815918732        5.05382989631291     
   1.95584833643459        6.81614950826963        4.98265177394855     
   5.91910652085737        7.15373381507361        5.06830348382992     
   1.76827197876897        2.82568677409889       0.966689561077421     
   5.89695110840557        3.14390051776778        1.10228179485015     
   1.76169977300351        6.87867324799911        1.16835610969155     
   5.94874705431400        7.20994788369470        1.20080678219158     
   2.05611476034328        2.55245852833969        2.97110118816125     
   1.38458969895741       0.719992714961834        5.23552426045986     
   8.07313355339164        3.79748061771412        4.84886792115994     
   5.41329475079037        3.43554953560984        3.04104088654773     
   6.33784431176339        1.17514233735356        4.42732120832030     
   3.59096390736971        2.44944872075184        5.34445061523848     
   1.53593723809476        6.93556102500297        3.12117213314562     
   2.21906495648938        4.84697848921505        4.70180427666668     
   7.78365553646392        6.89014301740302        5.38359174905445     
   6.10044107699223        6.56478107182478        3.14951468754042     
   5.48689170342202        4.87726619043395        5.34439072443242     
   4.09906761165089        7.37824516352114        4.77219365455268     
   1.42268273769256        3.29258335566980        7.01866082706340     
   1.33327738961377       0.717682709616702       0.663177897395336     
   8.17476577167828        3.72897145529332        1.52374883407240     
   6.19167711926393        2.62195319114736        7.03661128618041     
   6.24473021743405        1.24795831442612        1.50984253000332     
   3.56274613857988        2.46343398583330       0.637063145224632     
   2.24055426020137        6.64653177410981        6.96501060419052     
   2.32588007877346        5.02005579364213        1.28766728407649     
   7.98025220501283        6.94901585794684       0.941822594315887     
   5.89461081227658        7.49629199640707        7.08274620083523     
   5.44755331217463        4.93830147365414       0.610356589173065     
   4.11069359847647        7.42814626698988        1.58919152650745     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.526051407986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.251650189179435      -0.203075059287993      -0.292708098139253     
  3.054475341025187E-002 -0.205184724496130       0.159605179227847     
  0.461895894215573       0.763185269978091       0.353260310124952     
 -6.365197912843273E-002 -0.803051801012209      -0.278023504472182     
 -0.505977785959234       0.352340333031054       0.570777231243129     
 -9.048153700633861E-002  0.342128238984629      -0.531897502563782     
  0.414765157641946       0.527756402853538      -0.270106061445960     
 -6.972629115047545E-002 -0.194751834527235      -0.157507294954462     
  0.640237751682423      -2.704504201583669E-002 -2.418648597939459E-002
 -0.690081578527556      -0.144283829018504      -0.728193001367062     
 -0.626708288808561       6.930886220801294E-002  0.926795660532336     
   1.06786320151391      -0.231165238180365      -0.157650287907551     
 -6.709348954304761E-003  8.541156731981052E-002  0.912699725451926     
  6.268171365412670E-002  -1.13682315303031       4.314752600878630E-002
  0.708718709601657      -0.533034353491400       -1.29104305489872     
   1.22209193454880      -5.505029659671291E-002  0.562417885128970     
 -0.124817667824230      -0.531405087789321       5.981831453611957E-002
 -0.184161966496693      -0.806792884871495      -0.240769976040372     
 -0.419984832799404      -0.845883291793432      -0.115068618194340     
  0.559383415513208      -0.761057195988672      -0.230535221921270     
 -0.173399264214049       0.806309740203573        1.03253471253608     
  0.457317175925394      -8.424653734366630E-002  0.223173987746725     
 -0.374883095083449       0.806341234359919      -0.392198626329486     
  0.140532075972308       0.894417018359394       0.103101005307260     
  0.583954280280491      -0.199113815812433       0.109577935896826     
  0.602001807094983       0.278203220248786      -0.760239274222491     
  0.123008152124525       3.444955894434435E-002  0.761510375367564     
  -1.20269080279855       0.406252184217849       6.444893529325113E-002
 -0.250880665398019      -9.001735069028916E-002 -0.739756203985816     
  0.176033439973978      -0.930791061354076       0.614371607097888     
  -1.53370309068628      -0.119504821317503      -0.163757250932733     
  0.210017640752792       0.751462255344736      -0.318402182390640     
  0.246670912457167       0.375411844704389      -0.115317327276179     
   1.31596437387024       9.378362728529933E-002  9.005067096127736E-002
  7.246651076896891E-002  0.407180333253164       8.701062408383838E-002
 -0.292807201164623       0.202045804086501       0.307833152111454     
 -0.978000143145509      -3.721881377537770E-002 -6.199821233742785E-002
 -0.996819262042771       0.195663676388284       0.196017749368404     
  0.419356558716406       0.187480260771955       0.446197873182607     
 -0.700862214433754       0.371052422114967      -0.763208067211181     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6781589827562       -26.5932860814586       -37.9156898204745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1984023772549       -4.72315435298874       -3.02308656714391     
**************************************************
     Configuration num.    302
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957314547338944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22110731520129       0.619602520083762       0.114582518581118     
  5.208056264221930E-002   8.11420593561656       0.101998079075176     
 -3.699495360851309E-002 -4.229225518787312E-002   7.87062116482661     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.777939407944682E-002  0.958178247758493        2.99214954873852     
   4.14065897046856        1.24798431964763        3.03914106421229     
   8.23547856746641        5.45391340381647        3.13912071212374     
   7.81768698457102       0.923750573012050        7.00574572649402     
   4.05358983594613        5.27494738184520        2.98300276093573     
   3.61454351183958       0.574100924108677        7.02201579386446     
   7.50646486794918        5.07296894009105        7.05863096377251     
   3.56271957391420        4.59019721615633        6.93701653298622     
   1.73522923404766        2.80182253920367        5.03801425578598     
   5.98497026290479        3.07256730686564        5.04941507186359     
   1.94192001302144        6.80831493906934        4.99350213649334     
   5.92854290771011        7.16516950692922        5.06797037210285     
   1.76203914341502        2.83502512311871       0.963820659159251     
   5.89743525630362        3.14593347116796        1.10069896971489     
   1.76330403165059        6.89802790175153        1.15595156499024     
   5.93441115822002        7.19381579426224        1.21450843109955     
   2.05331781956002        2.56037820572372        2.97582637367170     
   1.41818958786951       0.724558648162989        5.23484894033483     
   8.08403712794025        3.78686984811656        4.84985970511857     
   5.46106883319085        3.44072815508050        3.03738870477745     
   6.33528349991886        1.15244581048566        4.45183172180737     
   3.63470493089259        2.45907142510198        5.35443127168608     
   1.52383122325092        6.95376587278742        3.08787882963375     
   2.19330203665386        4.84097283114447        4.70232579698130     
   7.78797614013521        6.87351672957441        5.35680738438738     
   6.12679267393401        6.52745669839164        3.16588667525837     
   5.51375729299345        4.86538378854352        5.31818332263943     
   4.07315450409252        7.38324153999125        4.76049207445153     
   1.39377496355892        3.30391330813190        7.03767970889753     
   1.35594996529169       0.710603610901282       0.653322577054207     
   8.15863075998728        3.73153313273890        1.51606521616508     
   6.20601581876466        2.63965948991515        7.05793586168017     
   6.23818439097342        1.27389078531245        1.49047596911945     
   3.57998994334116        2.47284148298098       0.593369477246274     
   2.25691526383547        6.65355747300998        6.97312323425785     
   2.30250530273432        5.03241250945901        1.30287950621250     
   7.99658838962784        6.97455305333564       0.934348696439286     
   5.88679096173766        7.53213977700741        7.07192093840167     
   5.41992887063796        4.92203448724558       0.620254413619306     
   4.13369100341061        7.42977803462238        1.55665590786825     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.560300559198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.380146458181041      -0.197040355163009      -0.354275916018957     
  0.105762933719050      -8.695520943997330E-002  0.276651397344796     
  0.631170251509189       0.662161669375118       0.267145131074410     
 -0.180290947389928      -0.675731599230318      -7.064652451616978E-002
 -0.538326136038257       0.227238306762271       0.520883760023181     
  2.197464929207632E-002  0.418644480019309      -0.645916630091839     
  0.335957447724458       0.500803738334371      -0.181385521998258     
 -0.131436171132174      -0.210908074043760      -5.180412149741018E-002
  0.794147801237694      -4.906696867398870E-003  8.392930081849749E-003
 -0.650261470236583      -0.521659508157012      -0.666251397354637     
 -0.545691627160439       0.190687872863334       0.495241044531770     
  0.606311806648690      -0.241750686184056      -0.253016396353144     
  0.181620284933068       4.837678403101117E-002  0.980605581263145     
  0.124274918068504       -1.17079979822019       6.497079022193858E-002
  0.687797246058368      -0.841429206488545       -1.24285568634102     
   1.94165722931659       0.109530845996739       0.127915453425546     
 -1.717268347287648E-002 -0.602077899367672      -4.350561071445391E-002
 -0.329907098404683      -0.795790162270081      -0.216711447882721     
 -0.387102351290589      -0.921118889132819      -7.856011940623599E-002
  0.270976790620734      -0.743049202231409      -0.171099011613037     
 -6.241069927461766E-002  0.920277756049131       0.827901349877085     
  5.036600513262291E-002  3.478203771163289E-002  6.189611325465388E-002
 -0.276782188560885       0.808442350971478       0.192270617743126     
  0.253988325246686       0.909207028033591       0.121690546623005     
  0.642758712979349      -8.250551443326438E-002  0.296174544420132     
  0.211776889639779       0.538969697702003      -0.917429485774172     
 -8.349876296862194E-002  0.321208889403804       0.974182536663156     
 -0.649817932308126       0.259369930262264       1.022062482119912E-002
 -4.753333383465760E-002 -0.103720372741829       -1.04974121642620     
  7.188072060460846E-002 -0.730583863262321       0.609287969746364     
  -1.24758861730129      -0.187605771324924      -0.134025801995961     
  0.314972969902281       0.753234840571376      -0.630621024479531     
  0.300180180115075      -8.553724529270480E-003  0.133443008082097     
  0.829448572968916       0.238216089323419       0.399219584122098     
 -2.886356730684173E-002  0.260739099838333       1.939763494538667E-002
 -9.793838398726087E-002  0.184634992474614       0.256025526266554     
  -1.25297131580578      -0.141040297932487      -0.121301554401341     
 -0.856311398696034      -3.239115841230653E-002  0.224715651226023     
  0.488210729332313       0.545155260775587       0.353769044953979     
  -1.11056652122960       0.361525272846525      -0.382588861665479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5199895250460       -24.9845785270121       -39.9782015459582     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9503244802264       -3.79390234076253       -3.37841657005720     
**************************************************
     Configuration num.    303
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957314547338944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22175029455811       0.612292326546244       0.113395848327409     
  5.209496325214651E-002   8.11568978152226       0.100971496104847     
 -3.698380980250832E-002 -4.227951570204255E-002   7.86825033673145     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.135389272128433E-002  0.963706755182666        2.98987775485037     
   4.13967373787361        1.24285516748178        3.02772124211210     
   8.23506095840984        5.45531016906279        3.13777982762077     
   7.81804694656593       0.918465117829308        6.98921737090093     
   4.05829166670042        5.27122621409321        2.98539551432216     
   3.61292582819990       0.567932827484282        7.01723346886534     
   7.51466709073631        5.06733225284064        7.05503549421933     
   3.57465033852629        4.57863919580145        6.92870480550762     
   1.74622512018425        2.80096700795640        5.04067128819710     
   5.98703505637346        3.07644396354736        5.04099706276064     
   1.92653456530080        6.80151161831862        5.00353608207006     
   5.93884580269148        7.17460174515864        5.06459520505677     
   1.75601993961972        2.84358431880857       0.965756388117189     
   5.89670820073305        3.14171042567514        1.09903721029574     
   1.76759115141990        6.91295749516096        1.13896804266334     
   5.92825119425115        7.17791723012548        1.22765819132763     
   2.05212463733464        2.55949455067640        2.97179901954101     
   1.44462544991713       0.718576972052656        5.22930471940337     
   8.08764621074582        3.76356242272835        4.84453449795363     
   5.50941224263133        3.43496135359322        3.03035717319998     
   6.33258474944860        1.14452814363036        4.48817749196681     
   3.67838429089905        2.46917006988716        5.36263722924688     
   1.50962571179476        6.98183595320040        3.05823454061937     
   2.17219436031896        4.84353741787758        4.70145653096689     
   7.80132083387547        6.85217066717767        5.33305207277908     
   6.15520147140276        6.49866777351238        3.16719240806184     
   5.53459909347421        4.86035599168456        5.30497580341236     
   4.03369933571177        7.39226842664172        4.74617449772536     
   1.36227707590227        3.31268440664310        7.04235150548092     
   1.38007116758622       0.691012330161377       0.652333666826448     
   8.12160581216052        3.72926866057224        1.50905069309058     
   6.22582333224980        2.67076487716978        7.07087455713260     
   6.23414350206778        1.29664650291339        1.47527006889549     
   3.61043558546158        2.48582223481317       0.556467381354234     
   2.27325008776856        6.66063271565409        6.98027218353662     
   2.27845448736356        5.04623924095992        1.32076408094267     
   7.98804450348372        6.99668571787914       0.923433561656218     
   5.86726652747445        7.56621429131420        7.06504640955855     
   5.39887361863193        4.91591400410561       0.636965911450612     
   4.13999971543760        7.43731554337590        1.52009528870499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.663517942441     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.490965612988191      -0.175046124514123      -0.393035685346140     
  0.144071837421650      -4.116647275047949E-002  0.324563588357936     
  0.813439520113254       0.501621821028448       0.175111459674067     
 -0.311209853385144      -0.501166857762638       0.119652952922630     
 -0.508744092697085       0.125875178292697       0.421752166299439     
  0.119457329962011       0.472270317999015      -0.699850464391752     
  0.174733103225031       0.423121715070252      -8.647128535396666E-002
 -9.845787563904357E-002 -0.180543506363570       8.218534575510422E-002
  0.706740399958003      -1.072790092698940E-002 -2.954017542683339E-002
 -0.580661736147756      -0.727702095736584      -0.539733154278498     
 -0.462494177212899       0.335768495391658       0.155079788797227     
  0.154744714443235      -0.274754096792164      -0.302096608230785     
  0.239399620103099       4.485209907332775E-002  0.875510551363563     
  0.172006621457785      -0.958022171567049       3.866182386066638E-002
  0.630607475592030       -1.10852814474206       -1.06304317135515     
   2.26488647914762       0.249993059999435      -0.296946965191608     
  6.388360432276345E-002 -0.596871048784529      -9.439336792507388E-002
 -0.442744448109046      -0.722686157614833      -0.155957982709632     
 -0.245844861575700      -0.923550168937140      -6.951177064980253E-002
 -7.226419568430513E-002 -0.611941012737421       2.855385760297131E-003
  3.556060979072340E-002  0.879066685146008       0.596176389199190     
 -0.286190445538417       0.140096904125216      -0.103933877239866     
 -0.226932628639427       0.730432871114162       0.583055574878597     
  0.359760476894627       0.853728329183725       0.118913656974627     
  0.532650295969094       9.542901852419899E-002  0.442038194985895     
 -0.234803330398692       0.799859813769845      -0.875614873933005     
 -0.249259612658238       0.528590016477264        1.02842082338120     
  5.832071552605051E-002  9.295398325412832E-002 -4.056630960747675E-002
  0.250105843004077      -0.201729849332861       -1.06300235756103     
 -6.571417440704036E-002 -0.358738800538783       0.504866260533380     
 -0.665725460990240      -0.260091917356971      -0.144877210671595     
  0.416121940103829       0.647074126678498      -0.896940592735473     
  0.352014306000001      -0.440269813298297       0.331465364305090     
  0.228464938966163       0.373795000802730       0.670161770932831     
 -0.154107290129536       8.529692962243982E-002 -4.775302360401124E-002
  4.870280730040809E-002  8.613326564171291E-002  0.207521151355764     
  -1.26204426959636      -0.226250415672536      -0.150898771945999     
 -0.631276685075134      -0.220500764378691       0.135329118220261     
  0.486517342360699       0.751115282845020       0.273074002714273     
  -1.26385043059361       0.305092453068585      -1.544494559594190E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.4850237993204       -22.5939019756380       -41.6754076316091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3822155525565       -2.87187571463954       -3.78426908554707     
**************************************************
     Configuration num.    304
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957314547338944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22156473591456       0.603437004499835       0.111945798959042     
  5.210030818422848E-002   8.11553536566789       9.961151605218935E-002
 -3.696630675901941E-002 -4.225950640051324E-002   7.86452659035242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.290757444231866E-002  0.968491122735146        2.98699460942702     
   4.13852066590719        1.23680376383762        3.01600429477247     
   8.23439040372105        5.45514735437212        3.13548918713728     
   7.81673232642858       0.910827844637702        6.97161490576862     
   4.06210798490458        5.26573917033077        2.98841075922133     
   3.61094323996702       0.561725225730370        7.00880331966509     
   7.52259913948466        5.06028556172576        7.04957752110892     
   3.58569107333200        4.56613438468156        6.91934077349971     
   1.76002078859691        2.80138277038919        5.04330531801555     
   5.98590873664662        3.07452978129760        5.02851592515590     
   1.91023612437889        6.79495777432077        5.01309479809312     
   5.94880487923921        7.18074582243878        5.05815800471150     
   1.74967573168240        2.85064203530888       0.971099932288496     
   5.89505493857238        3.13132594677950        1.09657852440043     
   1.77501384958258        6.91946925119241        1.11642237810171     
   5.93205558049148        7.16036115536790        1.23817388778877     
   2.05258202661564        2.54792972937287        2.95868477460625     
   1.46309374887384       0.702308843049607        5.22270051787957     
   8.08612625989847        3.72809760559604        4.83834115817235     
   5.55323253089829        3.41864522033641        3.02168311081411     
   6.33162284785455        1.14935471394949        4.53298293122716     
   3.71937118761551        2.48250111273289        5.36623540520839     
   1.49295891600935        7.01526485274368        3.03720282501379     
   2.15659588463575        4.85426309951725        4.69975253785898     
   7.82065118441524        6.82834975343106        5.31439232109833     
   6.18010143690612        6.47985965285753        3.15339839174212     
   5.54826747194878        4.85830871081179        5.30587170716141     
   3.99604099756934        7.40108301249302        4.72851849751825     
   1.33362823696835        3.31863426968952        7.03374226576903     
   1.40264879766435       0.666742553555951       0.656939745632874     
   8.07336993974081        3.71925342040546        1.49766367184121     
   6.25102580355852        2.71010955409023        7.07354342059770     
   6.23347834085023        1.30844133932019        1.46290418473060     
   3.64699131195248        2.50259024719377       0.530226487066410     
   2.28822229642981        6.66648133697212        6.98463837271368     
   2.25842102709030        5.05966869953484        1.34183293149433     
   7.95259703852109        7.01394154900679       0.908293161398258     
   5.84012736744911        7.59218127195820        7.06140612821193     
   5.38273136385158        4.91995869272436       0.657334670124343     
   4.12861929446643        7.44900734675240        1.48445103697581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.806949942773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.563260050262534      -0.158448444598373      -0.419255803130016     
  0.140086191567256      -6.507768896609814E-002  0.292287031459864     
  0.968668932399527       0.300525881608407       0.103215773058624     
 -0.447754922417760      -0.293787571243752       0.285210111089232     
 -0.446944066690350       7.932034351853283E-002  0.288074124365751     
  0.195874532958509       0.541053032680113      -0.671054455376225     
 -5.767724743129118E-002  0.312924169680661      -6.563295444278062E-003
  2.396324140247336E-002 -0.114592034075778       0.230119525692325     
  0.489921673440000      -6.254779161275303E-002 -0.118154987435437     
 -0.499150739196484      -0.723832107973676      -0.329764647319455     
 -0.387425407571986       0.491728911012585      -0.133369036299659     
 -0.148407158178811      -0.332548367136786      -0.292598835553235     
  0.226369595499900       6.467462179912251E-002  0.620969944013667     
  0.180724149396242      -0.576387209760927      -5.190486841939070E-002
  0.538516258811828       -1.25603024383017      -0.679481110331368     
   1.97988961682422       0.431282519048469      -0.677810554725697     
  0.100225317743777      -0.510399103967817      -5.801924153086224E-002
 -0.506922172256652      -0.597022801221775      -7.816528879069980E-002
 -5.469485644528536E-002 -0.832155784084524      -0.127913173402931     
 -0.393798704263101      -0.427237670351239       0.234116084736754     
  0.116590202089516       0.688579029501645       0.356690178742726     
 -0.555206723028957       0.198334663332546      -0.243350554176626     
 -0.210109199018732       0.569738118424374       0.726068277875368     
  0.442830728108756       0.725398425949004       8.799708056238882E-002
  0.326902104914000       0.293219927552298       0.524931872004604     
 -0.610786459807697       0.992973916926686      -0.652459358860711     
 -0.348834670440521       0.641561116002537       0.917097582615981     
  0.631288522409343      -4.960950642305695E-002 -7.424979095966125E-002
  0.600902324128229      -0.346846312823603      -0.845805199686286     
 -0.217233073428251       9.497068564854769E-002  0.320082538914003     
 -1.425052129415307E-002 -0.263599938712008      -0.115849548854190     
  0.470879664833943       0.459723924609417       -1.06108203380083     
  0.385340936867958      -0.787414114824567       0.458362732641026     
 -0.293661550770922       0.437567757883302       0.852431459376662     
 -0.284624993368669      -0.112104664096143      -0.115863340759330     
  0.102952768686172      -9.919840111278444E-002  0.143674516711054     
 -0.970743637608423      -0.320288935873369      -0.128548543699270     
 -0.366125101248741      -0.362456797402926      -3.377786722753509E-002
  0.464370488350948       0.747525853056995       0.223686758482998     
  -1.00580020044045       0.187491177302172       0.279979130187182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.2340870962220       -19.8651735574043       -42.9406181562260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7175641060095       -2.16601272042538       -4.14899688346727     
**************************************************
     Configuration num.    305
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957314547338944E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21940431701496       0.594469050421390       0.109321749901845     
  5.211292333942816E-002   8.11582587109511       9.731093983032411E-002
 -3.694005897496825E-002 -4.222950020039867E-002   7.85894241347053     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.308219246067239E-002  0.973420434632747        2.98325930935315     
   4.13617431755817        1.23053907329013        3.00347231092029     
   8.23316575579103        5.45641932283785        3.13132905510394     
   7.81257096653286       0.902531023008593        6.95141460989315     
   4.06435285905817        5.26008014058670        2.99165397442042     
   3.60865155460695       0.556698449544325        6.99674767354621     
   7.52900380582347        5.05279041492616        7.04092496347453     
   3.59582460031277        4.55333190209287        6.90826432414290     
   1.77483432039086        2.80180854834337        5.04423629579700     
   5.98235980908044        3.06995770727049        5.01203100709974     
   1.89277796170622        6.79162308147479        5.01946630306172     
   5.95727616679290        7.18581463703165        5.04836234405457     
   1.74376768692311        2.85736353973406       0.978525516952395     
   5.89196139345316        3.11894780349169        1.09157037928528     
   1.78395987772128        6.92089451664433        1.08943098144463     
   5.94528597033028        7.14438095133332        1.24392525137186     
   2.05149132968195        2.52756519675308        2.93727996313470     
   1.47412411633690       0.677062700488647        5.21429021765663     
   8.07971712882476        3.68258762126938        4.82649117947697     
   5.58574345869851        3.39756212489762        3.01136505319105     
   6.32993908255625        1.16108086043797        4.57913067243093     
   3.75311433522930        2.49760739196571        5.36342494724076     
   1.47584051280063        7.05957628953969        3.02373100305608     
   2.14901365868254        4.87286032836960        4.69766393861343     
   7.84171488457419        6.80934516099471        5.30501490417358     
   6.19186332175480        6.47765425274206        3.12525529082020     
   5.55514761935467        4.86722700385074        5.32016188721552     
   3.96983827559797        7.40884575361580        4.70653613142856     
   1.31493612734576        3.31997490383344        7.01608117868891     
   1.42304265798014       0.646045432175374       0.664885197350549     
   8.02262998800813        3.70355913038149        1.48124994831418     
   6.28200306910039        2.75865291817628        7.06369319012273     
   6.23723800706079        1.30726604732681        1.45862969609209     
   3.68285562496622        2.52628113843125       0.517208966370345     
   2.30027218391022        6.67021731678919        6.98662093342632     
   2.24259797447261        5.07400463134124        1.36651910519438     
   7.89491648107142        7.02725358090123       0.887391098079598     
   5.80803562591294        7.61440145076002        7.05294946056727     
   5.37206101272877        4.93559579378662       0.678745714777221     
   4.10106523251363        7.46564346535744        1.45276709015911     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.952272985895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.620651756723210      -0.147030907144131      -0.443203428378476     
  0.111214928348110      -0.166532609913177       0.195815276023779     
   1.03076842150893       0.113244581846492       5.263581152077661E-002
 -0.554078183025766      -8.374051070399363E-002  0.416819194186925     
 -0.378295434614455       0.114906803432366       0.140962814943623     
  0.221700688790210       0.611119288024128      -0.566867789746773     
 -0.292206451309663       0.210998307967156       5.110082665399211E-002
  0.177729104294897       1.216837937260318E-002  0.375443780139832     
  0.232365531928881      -0.134113914991447      -0.238256614008884     
 -0.431641122508842      -0.484372932353850      -6.878543858414278E-002
 -0.283716167708512       0.644571120475653      -0.351563535856161     
 -0.354353769253261      -0.389970081869232      -0.244604153819926     
  0.188087310869722       6.814994981593946E-002  0.294368648159597     
  0.172407257605827      -0.192433361032562      -0.147556643958983     
  0.471902721315518       -1.22277364011411      -0.156776689451196     
   1.07292920920348       0.688558204393421       -1.02284080380072     
  0.119879679443374      -0.351599590325663       0.101441066737076     
 -0.528837495752907      -0.426604073926505       2.645339692055271E-002
  0.145336025366672      -0.639913823708903      -0.214595442654418     
 -0.638950656170176      -0.238288729290323       0.475858890547908     
  0.181043466163416       0.425440066172497       0.135475188883948     
 -0.738956253910785       0.219298277360538      -0.339018950606236     
 -0.213796270171013       0.283973155549790       0.680710127912709     
  0.467549087182554       0.528933382034163       1.777336768832562E-002
  0.112677830314063       0.454618623925220       0.501043654771735     
 -0.735252918659826        1.02812971088163      -0.260672089361007     
 -0.354929610283076       0.572144199673413       0.647153295574629     
  0.974953330406676      -0.148135300968384      -6.759936653142837E-002
  0.901240261175889      -0.471182637280536      -0.570275692952818     
 -0.379008056321486       0.498086300331858       7.490253265364123E-002
  0.551247948962180      -0.168749219046807      -3.167102255580906E-002
  0.446389719424561       0.204384103332317       -1.07653021951129     
  0.367658898234262      -0.912845465828919       0.447956659005220     
 -0.616313287827815       0.396053301587435       0.918354089410028     
 -0.398699413908590      -0.292288431320655      -0.216035015196448     
  5.763223030308177E-002 -0.334308469346757       7.580829897884457E-002
 -0.376229200611151      -0.438274657464040      -7.318547814705825E-002
 -9.616024677929273E-002 -0.455653741309531      -0.182283743865163     
  0.444133696574916       0.555847451377962       0.187960407130853     
 -0.432920658331518       3.524321260098789E-002  0.478217071276718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.3090448670156       -18.0345512419561       -42.9538037648438     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0902965745818       -1.86638048478449       -4.55848536347726     
**************************************************
     Configuration num.    306
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957471272553549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20915853689033       0.238582767699537       4.488557764473658E-002
  5.258846828050072E-002   8.13323308601401       1.955067398335677E-002
 -3.662775493446402E-002 -4.187247739315360E-002   7.79250019492624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.272851294597437E-002  0.926006538854848        2.94142851278769     
   4.34424233769634        1.07703451100901        2.85679322421458     
  5.496496206416623E-002   4.93721186635128        2.70326067799133     
   7.76801570987128       0.663758118073322        6.74088524894767     
   4.15309782542115        5.20261357483678        2.81965237220910     
   3.50353645229800       0.710873989271788        6.76059676843011     
   7.94074035267818        4.70244176469959        6.68084202127246     
   3.64537129510942        4.63652887362934        6.70797954509537     
   1.94307523387884        2.83554062464654        4.70083795087682     
   5.95905516390624        3.01877321839039        4.80387798067939     
   1.79661722773728        6.84452553476211        4.78643120989668     
   5.97292298670537        6.98573652018340        4.73542093014603     
   1.93845530332662        2.89094749776053       0.897781523207303     
   5.94706978933297        3.01306887476831       0.853089886644284     
   1.82168853244326        6.90996803656672       0.945976110030636     
   6.02673448713474        7.02877181064892       0.891630050410913     
   2.18388185158601        2.43035939538851        2.82997648418562     
   1.35358720221289       0.580831439188817        5.10185370345356     
  3.939915579412596E-002   3.07137501312992        4.39676273816029     
   5.77162372525509        3.24375001047015        2.85196126663613     
   6.42192078341255        1.04300746416793        4.44303710269609     
   3.94709015347070        2.49155100692741        4.97789444180657     
   1.26093433255175        7.12489873117281        2.87626998235960     
   2.24855823321522        4.96733328061627        4.51429067767672     
   7.82116810322611        6.59013954015715        5.08654759640790     
   6.30006921997544        6.61096674781117        2.79153485389085     
   5.57175499470986        4.92949669037839        5.21449566252490     
   4.14790833732798        7.17639838234143        4.40084435364135     
   1.67558195545604        3.25649325470361        6.67247574270538     
   1.40761636122971       0.661575382067293       0.514553984261808     
  9.969234995937075E-002   3.14836314211757        1.13710663615858     
   6.40053653627147        2.71736490607682        6.77511936673443     
   6.36540182459774        1.01862231611886        1.44606286117697     
   3.82923084004537        2.53580057555537       0.433093752944414     
   2.09929827304622        6.43656757718427        6.73307808219431     
   2.28477242697449        4.98482125367480        1.18857449912774     
   7.86112606376911        6.71490769992087       0.432952450052157     
   5.62133525677615        7.58622578534299        6.78682613340567     
   5.57672885343672        4.91891868734471       0.740718774521952     
   4.10824081080249        7.39352147163256        1.26645646538485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.711342012233     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.785847235824357        1.28574868464624       -1.00776277749840     
  0.118244497547120      -0.403940986648263      -9.958084105097410E-002
 -0.479239515844910      -2.670076492553290E-002  0.737000738051304     
 -0.614055095503621      -0.343702409786550       0.248058734154073     
  0.243332238351411       0.133963414694089       0.140408313133989     
  0.500266369380615      -0.986639933001014      -0.234726333542109     
 -0.892239766637744        1.29033271216666      -5.172795668844133E-002
   1.02265408926451       0.751433101328264       8.756326833005643E-002
  6.938382923795110E-002  1.990245451659553E-002 -9.415591542296489E-002
  0.625616042411760      -0.513904235255620       0.221085501605216     
  7.907058342897262E-002 -0.596919111638115       0.362760787083414     
  0.758437491556799      -0.197717651093728        1.08865903705685     
 -3.931676621586573E-002 -0.606905308302980      -3.217673024473273E-003
  0.551157412802661      -0.580055167727334        1.21403630777153     
  0.359198931759865      -6.038047290049563E-002 -0.959484533369995     
 -0.840079274186831       0.470308651672784      -0.488915028357643     
  0.470199599070215      -0.223706913717898      -0.384347019877658     
  0.797080116123391       0.104986970438566       0.228035424871322     
 -0.156144870634886       0.472457348432888       0.297994081292312     
 -0.666489043059938       0.520972023424435      -0.104634611406895     
 -0.684718392004749       0.263781665504958       0.522642304802409     
  -1.34252711076198      -9.789712153005330E-002  0.574078521875218     
   1.09758256223736       -1.07667628883681      -0.476600971904349     
 -2.973245510186142E-003  0.154430685356890      -0.612425553202766     
  0.362817647805990       0.160141225034647       0.251597412642072     
  6.289567893453628E-002 -0.316354978257354       0.293404510147055     
  0.157831714759862      -0.900792515165682      -0.428581759177946     
  -1.17787483748576       0.831262680157385      -0.254129061947235     
  0.466577437007012      -0.958117327785234       8.278297581792405E-003
  0.637257753640848      -0.254641804437465       0.106551094673302     
 -0.596263532041869       0.242629847694820      -0.125126136703052     
  0.150552999705080       0.121916813735987      -0.479477331508089     
 -0.226331477614596       0.705025409104007       -1.07226908470804     
 -0.109517244009779       0.154868541799131       0.652471772576242     
  0.270280917969353       0.911878411052176       0.109501925283280     
 -0.196218563354268       0.473904929556405       0.478538261757846     
  0.430267387756884      -0.315864576593083       0.355711314026752     
  0.109942943044069      -0.113833067141295      -0.182692454048640     
 -7.544684463555720E-002 -0.420860512111022      -0.833064679240884     
 -0.500955243235291      -0.128513885459244      -2.322788957967467E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3703979430613       -26.2444371882646       -20.1592360520319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.3308791558819        5.83181923555377       -1.77287944394838     
**************************************************
     Configuration num.    307
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957471272553549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20018908092375       0.242790546210777       4.063189986687767E-002
  5.253707375131134E-002   8.12499857474516       1.913461815929371E-002
 -3.663008629655231E-002 -4.187514258262384E-002   7.79299618873184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.215556633072473E-002  0.935691980767643        2.93943447967104     
   4.35228371522456        1.07718304956981        2.85206013187691     
  4.993209584695182E-002   4.93283882788425        2.69830600280451     
   7.76426539525189       0.663530112791650        6.73363545037576     
   4.14705398230140        5.19716336559860        2.81028002232118     
   3.51267892503907       0.707293685814063        6.76071529035583     
   7.92001331793151        4.70640106548472        6.67331539539863     
   3.63958291234476        4.64136759875064        6.69432200560466     
   1.93704210393871        2.84232328385869        4.72040054147305     
   5.94523729029348        3.02574855784992        4.80288843472229     
   1.79779236827836        6.82324519677342        4.77806242214234     
   5.97885156407705        6.99124970808533        4.73279982255093     
   1.93760668736442        2.87885814889123       0.888296749313559     
   5.95017097884925        3.01090926057885       0.840661159476887     
   1.81553367832701        6.89396224676066       0.932605138850046     
   6.01181384222067        7.03995586670753       0.888651881360482     
   2.18327520814977        2.42684434364102        2.84831954847663     
   1.33073161636212       0.587723992570001        5.13636932656943     
  1.344726885416908E-002   3.07739460108734        4.41047935839773     
   5.80501729261222        3.27505376675571        2.83888737561301     
   6.38995679829409        1.02778883220713        4.44532438436564     
   3.97051970178483        2.47748621838959        4.98396153472887     
   1.24367344186976        7.13151026476787        2.85805400216123     
   2.25253766739121        4.94137737991452        4.54796086265486     
   7.82781992878111        6.57286015094901        5.09351501281931     
   6.27498438414087        6.58355112577294        2.79885833104404     
   5.57221666455557        4.93130273198866        5.18933790453355     
   4.09767663801316        7.17634639968875        4.38426342985004     
   1.67342932668761        3.22610564249077        6.67474465037980     
   1.40345438276598       0.666369462959775       0.526764057474235     
  0.118052467786937        3.14170296323178        1.12189599769743     
   6.42360681348335        2.73414251620201        6.77665471949703     
   6.37458078744708        1.04483519477036        1.46313576990889     
   3.83454771830719        2.56722659606512       0.450295040641857     
   2.06826677318211        6.46704614688227        6.69678770270760     
   2.30225165528191        5.00555942303760        1.18668482981780     
   7.87591789710187        6.72505870298855       0.409596611845216     
   5.62287146398627        7.58747176816661        6.77563050141201     
   5.55542165611603        4.93951164286062       0.738444182025664     
   4.11625740708196        7.39046301924514        1.27315162493433     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.715934900400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.679601418892076        1.39139038439712      -0.838636220347328     
 -4.089715653000078E-002 -0.277069442314234       4.858185925245651E-002
 -0.554860517860842      -0.153259089807865       0.728456139385604     
 -0.429154321626796      -0.258594599512364       0.308059846448973     
  0.342686189009392       9.118666905680463E-002  0.180765298952233     
  0.279568832484427      -0.808705741023037      -0.282447860831076     
 -0.683582018283144        1.19323138505062      -4.335053410998405E-002
  0.945167711888175       0.770748108962769       0.206863705716849     
  5.381515016899398E-003 -0.241864412186222      -0.323386097753443     
  0.822407990737047      -0.558574896516666       7.537455514727995E-002
 -1.809215264904347E-003 -8.481825416124565E-002  0.336051571860593     
  0.160266699990955      -0.233485865822561       0.925750216988515     
  0.173095190816562      -0.582582339588096       0.130739855741875     
  0.463892414734934      -0.239844084060248        1.39938675415996     
  0.213907681275418       0.334931399975817      -0.925511399374131     
 -0.396752736267108       0.228747056616885      -0.489576005004500     
  0.422560618118448      -0.135277011834932      -0.445724042417489     
  0.951509124698454      -6.686806622778725E-002 -0.139558889688365     
  4.294657307970742E-002  0.459003650738636       0.247861854434659     
 -0.728904867690223       0.398418560159864      -8.160714359205759E-002
 -0.540566914021947       0.315334043811164       0.414991227261459     
  -1.52155919313818      -1.654769829540573E-002  0.613851286017430     
   1.17869765066319       -1.31807215673815      -0.292994915211673     
 -2.109942935651105E-002  0.240960963011664      -0.796313038373906     
  0.133506676023481       0.275683945667534       4.029747567083218E-002
  0.181791140697623      -0.134052667629923       0.162025903952432     
  5.045584361267499E-002 -0.849126228241200      -0.235710818495292     
 -0.490853869299027       0.748508762023038      -6.055488712514483E-002
  0.494640495724928      -0.738624196317541       6.059376614559950E-002
  0.740237792905092      -0.304470305721488       0.103929998534233     
 -0.833182867898939       0.373456641291477       2.208667153998310E-002
 -4.486402185256900E-002  5.510103122800623E-002 -0.461360362802819     
 -0.350364514936383       0.499330532846844       -1.24159291052397     
 -7.179281430054740E-002 -9.402372565683131E-002  0.467951045658080     
  0.588343319512342       0.587033225784609       0.523940780082092     
 -0.310228985711677       0.247489346873795       0.357400202169766     
  1.386261324599113E-002 -0.332742079714600       0.569742773378655     
  8.436286925248485E-003 -0.155350237764602      -0.100467052305235     
  6.611413119299578E-002 -0.622987105651439      -0.968895424183363     
 -0.570845665192618      -3.829453213900084E-002 -0.181344250880716     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8344683856554       -24.7501373529845       -17.7370669292095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7710304515270        5.77666008165989       -1.87262853621305     
**************************************************
     Configuration num.    308
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957471272553549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15388030436711       0.542102633481160      -1.197078684413877E-002
  5.232038162348618E-002   8.09940716323689       3.005163929161322E-002
 -3.710714932497654E-002 -4.242051619087207E-002   7.89449063600254     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.115548979561884        1.19877963113611        2.67438040246150     
   4.04209264363825        1.21722650653549        2.71471941054623     
  0.345591738572650        5.14731710874763        2.78018533544203     
   7.80609085972397       0.961749653449595        6.60415140100366     
   4.18411772070958        5.36833417551818        2.80538089190570     
   3.66588634558876       0.835696108265599        6.59279707586433     
   7.60648358932362        5.10877855641681        6.80743312785419     
   3.77558811960003        4.80787347009812        6.61498724915285     
   1.84818082515592        2.94142442331827        4.71204846409513     
   6.01185194114017        3.21428378690177        4.58342756914270     
   1.96556885143003        7.05498818472793        4.69727954530880     
   6.02141367357982        7.19759778915463        4.70963775265996     
   1.89382961713870        3.07177626580891       0.762858636611316     
   5.98761640282984        3.29754005480769       0.769751410109627     
   2.00263529416687        7.02420158676895       0.790278994886895     
   5.99782590582800        7.34311133501704       0.780836330928029     
   2.09989514748883        2.61129268123776        2.77713681085622     
   1.49553874759816       0.809173609620141        4.92475097426132     
   8.11602631914372        3.81138788573439        4.35979690815902     
   5.44587274971312        3.25019348097845        2.64722174996488     
   6.48483532629292        1.39603018139242        4.32428932895290     
   3.79257510551799        2.72508905454919        5.02528100519756     
   1.65269811507594        7.43232468657505        2.76679480968336     
   2.27683361031522        5.21886298444779        4.42645596037405     
   7.88255262750950        6.93298303435183        5.08023320736304     
   6.33281599364889        6.93281692753841        2.72745773628296     
   5.67213711353287        5.10695624264610        5.16392891262762     
   4.13662360604682        7.59684741593692        4.39752846618976     
   1.62100379315008        3.38516690062829        6.69788460365453     
   1.33436424644810       0.746378727501792       0.418579923011160     
   8.09001156829612        3.89012414124783        1.06141604236753     
   6.34574769013508        2.95659100212702        6.69319703020680     
   6.45207482711951        1.49334196339911        1.01102924923498     
   3.71459488521809        2.70732137521409       0.527875268420334     
   2.44598372498666        6.75430198392447        6.68841207576159     
   2.36820492598277        5.18701211916772        1.28125016955457     
   7.88403018326526        7.02174142096731       0.432808210329764     
   5.73249340300405        7.63896281599512        6.68200303025183     
   5.60114675147354        5.19521762797652       0.374806382005901     
   4.13219221357823        7.53489584907412        1.09922641022415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.949225596261     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13589905778692      -0.373983662590657      -0.227264383856666     
  0.794409338332862       0.477125619187682      -0.249355779771638     
  -1.11907871381678       4.800548759702444E-002  8.700460001634189E-002
 -0.681133027600756       0.264515669828116       0.318986274139743     
  0.386390920954695       0.226039657730164      -0.556083898234927     
  8.755555649937642E-002  0.247780322900963       0.565768591148096     
  0.437323772061063       0.234606779701155      -0.821198181383750     
 -3.354624025720152E-002 -0.396694859425636       0.519107290944814     
  4.154701857069797E-002  0.384526437636104       0.768197170221360     
  0.342635371608376      -0.228015837367267        1.28576019594947     
 -0.173877926189012       0.268956598856384       0.507096484599354     
  0.375280139141285       0.639105079154434       3.818019179268476E-003
 -0.445739155328848      -0.316256495384261      -0.218036751571431     
 -6.245545686938907E-002 -0.709072901115919      -0.637625185185920     
 -0.457723902267181       0.734427323815555      -0.168993675937369     
  0.822233779581580      -0.256023277103420       4.641174876846646E-002
  3.319245445578568E-002  0.377129449026755      -0.470967180367211     
  0.214118161640109       1.921466079067508E-002  0.789798565679756     
  0.138296605252156      -7.968792705255140E-002 -0.236003908261833     
 -0.140833822244478        1.47913866804136       0.895443995450442     
 -0.322414110312078      -0.250666954482499       0.177419650810131     
 -0.189098061972711      -5.908799416558070E-002 -2.690754169236715E-002
  9.277757163585976E-002 -0.758236579085270      -0.329024205711923     
  0.674805089663610      -0.617921505229383      -0.649155748680171     
  0.395783261647398       0.357317914210573      -0.165873092850943     
 -0.318325523813090      -0.478204418891243       0.346670494884198     
 -0.748402166403450      -0.290312202717140       -1.18840540966843     
 -8.382192015180576E-002 -0.450011024703281       5.432441176405690E-002
  0.130733737688134      -3.481024397375715E-002 -0.104044678828131     
   1.03654903185479       5.749657243056502E-002 -3.960723083969743E-002
  0.739751151269877       7.281202862241620E-002  0.452888784813607     
 -0.108753260917067      -2.037637204616478E-002 -0.375658101595309     
 -0.126325825090950       -1.06854819193192       1.566150032240285E-002
  0.495090897111795      -0.243944848727917      -0.708279265027711     
 -0.373509501560456       0.561355908853065       8.659212945522349E-002
 -0.101263358374064      -4.386438929780444E-002 -0.374905469477159     
  0.453238796272631       0.108433218105200       0.158428252944135     
 -0.140860683560215       0.308605925100788      -0.138769917867296     
 -0.449685172678355      -0.574971102912824       0.485460230608213     
 -0.506825806675290       0.346765490173445       0.182403610737586     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1236249768815       -9.98131012592940       -39.1861465070447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.74194635253206        1.59968186321533        2.46080444778974     
**************************************************
     Configuration num.    309
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957471272553549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15291445393132       0.538240898886357      -6.867619123060199E-003
  5.239418258797596E-002   8.10414762322824       2.081450992150216E-002
 -3.707569182251618E-002 -4.238455429358570E-002   7.88779809930413     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.105854557585011        1.20331961240906        2.67306667622081     
   4.03449001542731        1.21577777098598        2.70934729872291     
  0.355116321133279        5.15300199187509        2.76079796689194     
   7.79672274397019       0.963089511835137        6.59676616185316     
   4.19444373355120        5.36995180060190        2.79964470663454     
   3.65664008665174       0.833012252909034        6.59202054514474     
   7.60518968508461        5.10818749496027        6.79321803831762     
   3.77356023356892        4.80937706664054        6.60275876201462     
   1.84552441570755        2.91940109102811        4.71611375790637     
   6.00043724076635        3.23196066744730        4.56183094282785     
   1.97158772203470        7.07063788985191        4.68384998519122     
   6.04035578062198        7.19092608631059        4.70703158231841     
   1.89683382509440        3.06412849117451       0.765163360448208     
   5.99936228139983        3.28933150959416       0.784583371942257     
   2.02289133656014        7.03280997117600       0.764053278655410     
   6.01445636238355        7.36408523215176       0.777915460063050     
   2.08539179981617        2.60813110645356        2.79515341830337     
   1.48321365237487       0.805691497413764        4.94471599413495     
   8.11138101703731        3.79010880360639        4.37348027391264     
   5.46606507830100        3.23094103308036        2.65105046541671     
   6.45099518253174        1.40272701948504        4.33228596422904     
   3.78254056878185        2.69509017639937        5.00520116437679     
   1.65941410224586        7.42476577149005        2.75881063414057     
   2.32258811199711        5.23355149764555        4.40386284624162     
   7.84064260460566        6.95309781474880        5.06671983450648     
   6.34036521185716        6.94003578484190        2.73027329459181     
   5.67915024453350        5.09758924048815        5.12792029007774     
   4.11843607253585        7.62304008707095        4.36931425016053     
   1.60328719199379        3.38285971081737        6.69406912993213     
   1.32933029150145       0.733890248363019       0.453380001048200     
   8.09240791425941        3.89430529388761        1.06850214932210     
   6.34092389925175        2.95967113326768        6.65852381087006     
   6.46752740190128        1.50372843339195        1.01204377051751     
   3.73988999351964        2.69010525295845       0.499572798302962     
   2.42578018877837        6.75870864517001        6.66569436912806     
   2.36271661826174        5.18663124314006        1.29266904437688     
   7.87210868694797        7.02981725197183       0.400150210765656     
   5.72723859001943        7.66563474292840        6.65578653441332     
   5.60114611882720        5.20121408055455       0.399384853319073     
   4.13335636114204        7.53942505327528        1.09818615140695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.894932625961     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10915531060759      -0.512344767716366      -4.819218706506861E-002
  0.833526096019525       0.416313164425510      -6.668961377520519E-002
  -1.07299990523496       3.701517558660346E-002  0.248733814293728     
 -0.703477516243456       0.388423185804588       0.290064118719500     
  0.413981352107757       0.384366522870964      -0.582636775927136     
  0.274467036311659       0.315344756389884       0.376228825647853     
  0.343858862287084       0.110168140295172      -0.797735328283643     
  5.680289244593411E-002 -0.478211995232879       0.468775081416245     
 -5.328994640038742E-002  0.501335475035650       0.755351839547324     
  0.525257713466436      -0.735437333187872        1.51320200928447     
  6.776913135088942E-003  8.283235404896484E-002  0.358298462996765     
 -0.696236451068668        1.00751928422650      -0.293163959835183     
 -0.260199405353929      -0.288812365758052      -0.268885997406587     
 -0.177137192714252      -0.333982896762920       -1.00497728338072     
 -0.587808949919916       0.594132398253355       0.254748773300481     
  0.462966695197753      -0.365571549138741       2.989046876387867E-002
  0.115906886283966       0.374506459079509      -0.791872567415246     
  0.169034582541191       1.584557622416339E-002  0.687142614546886     
  0.227613927236654       0.101124905700374      -0.328983590257073     
 -0.268006067619415        1.60288961084458       0.719951838695170     
 -0.132914370154665      -0.279861768345255       5.607080038134400E-002
 -0.205101769170346       0.119487464953304       0.106022669272120     
 -6.366996065131511E-002 -0.620657942780158      -0.362334047886742     
  0.400113149928213      -0.584631955822155      -0.477117351190568     
   1.20819215150304       0.107842657831978      -1.006378523316863E-002
 -0.218775864286315      -0.470834255692978       0.157072355019127     
 -0.932456313405621      -1.997615131717532E-002 -0.976746210566834     
  0.196712132654428      -0.650180550483837       0.224359854619577     
  0.288531744403403      -1.354142319695701E-002 -4.496126035982129E-002
   1.04514375794466       0.211166639019643      -0.268885522903441     
  0.736076983325781       3.317993115277988E-002  0.397666979342863     
 -0.115558967547479       8.271200345851573E-002 -4.999515372951765E-003
 -7.913675134176296E-002  -1.31249816669431      -5.080751671613918E-002
  9.424118446340458E-002 -7.569076255483981E-002 -0.527381866340004     
 -0.287169620640113       0.440966929052481       0.191579986976405     
 -5.741913265061324E-002 -5.320816100766775E-002 -0.603493398537427     
  0.577052172929663       8.853495921831048E-002  0.250686719490863     
 -0.144914836386453       0.152864781734516       9.726130617895841E-002
 -0.441479497417209      -0.674199699597979       0.309573799345638     
 -0.375639672250939       0.306733588628846       4.764569592231277E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9253745564939       -7.63855770701242       -35.8693873560603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.83163495744308        2.34729620448536        2.56722478431031     
**************************************************
     Configuration num.    310
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957471272553549E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15092318115942       0.518107516225882       2.420929258782403E-002
  5.281190330697860E-002   8.13213530834537      -2.986341120369002E-002
 -3.690077860849390E-002 -4.218459528390824E-002   7.85058557407067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.303113345133133E-002   1.21154267348755        2.66149494249225     
   4.01133927322513        1.21677977357387        2.68595018879054     
  0.375141535422663        5.18810621314736        2.67407719528561     
   7.74401307799108       0.984361934146991        6.57564605038898     
   4.24976253760806        5.39258355158082        2.75145188463727     
   3.62559517114673       0.830354788847458        6.59338774332999     
   7.60780732014019        5.10803481206189        6.70353640222216     
   3.75831591181188        4.81299946600231        6.54779256924288     
   1.82264579486379        2.85925115485620        4.75357434025720     
   5.98041971401731        3.24463339809016        4.54668538686613     
   2.00895676900704        7.12203413324045        4.62661750082087     
   6.05298622016970        7.22565385372767        4.65881777922444     
   1.91202923032293        3.02213003313794       0.748803068851100     
   6.03238946990030        3.25125798350008       0.793734318716622     
   2.07990845466885        7.08941789301239       0.685692986668105     
   6.09529354209755        7.43573559622773       0.777940189609181     
   2.04853273370956        2.64591445385052        2.72313488392918     
   1.44335704479107       0.782284388002880        5.09391907017431     
   8.14367807003580        3.76063315129925        4.38557347381391     
   5.52693241018046        3.38171760953982        2.70353890741089     
   6.32364634225932        1.36249938327479        4.34782829597573     
   3.70784681349625        2.59905016532470        4.95200586560243     
   1.65635817844542        7.35220681580073        2.67469350804938     
   2.52789563918352        5.20580636400928        4.27239440390886     
   7.92901840071710        7.02192054967750        5.03518140628205     
   6.35177649843157        6.88672781774833        2.73464731615426     
   5.55059112486839        5.10322246989941        4.85070590321722     
   4.13118361485916        7.62947780177976        4.29212831838820     
   1.59911345710329        3.37944405059926        6.65175075532026     
   1.43958279999891       0.767118413888723       0.528513852075397     
  4.649139604679836E-002   3.37229546715852        1.10341702027196     
   6.29269439589224        3.00749072719300        6.54010171537815     
   6.54130804463791        1.36637385323247        1.00681957815549     
   3.82300108173329        2.60446540468926       0.323791295626833     
   2.30803592720469        6.84389304260315        6.57706872205603     
   2.33405042067753        5.16544103145507        1.18378293298828     
   7.90875983675053        7.07105067493759       0.301935001228656     
   5.69191986462364        7.74808806404857        6.55881546309906     
   5.55176236125780        5.07637399589690       0.514008061286198     
   4.14418894297286        7.61193782088995        1.07379261636521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.037441834145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.430098244333305E-002 -0.637593276961253       0.175942667328542     
  0.686506165534840       0.587033680744610       0.428759345762686     
 -0.353900411946157      -0.160876421367912       0.604507992943717     
 -0.155326705373965      -2.326705859532457E-002  0.430698496716299     
  6.014619081468208E-002  0.690592262578105      -0.861993617995593     
  0.311591957650848       0.221545376084198      -7.291122816359867E-004
  0.582336437484662       0.244270957817634      -0.561946892027529     
 -0.248814546846180      -0.450855876007524       0.140916293780062     
  0.232037820683016       0.699247894601191      -0.581901776417777     
  0.199359547997982      -0.989199309164391        1.24967704847652     
  4.168301571535371E-002  -1.19889597736101      -8.906514408560426E-003
 -0.479913904287315        1.02693928943171      -0.374876746819970     
  0.477764110892008      -0.157559331423632      -0.376204198345226     
 -0.545382662700449      -0.543589921765646      -0.756602754368744     
 -0.882091226309500      -0.169589229853279       0.798234208352974     
 -0.556833941281734      -0.511150910045099      -7.200485970231735E-002
  0.451076528095992      -0.291881621821614      -0.107351796440265     
  0.312551810109285       0.304032724737820      -0.646971897529174     
 -0.297300042382204       0.225571544880734      -0.114423981745736     
  1.752504216796785E-002 -0.302863954856764      -0.710662742716688     
  0.437963571648633       3.295915426233205E-002 -0.345183945183528     
  0.107309549629035       0.311785856414697       0.242405961271502     
 -0.275099915511270       0.295350104928574       0.168271520846803     
  -1.06009969601464       0.433403285818179       0.764255371236510     
  7.123139686701174E-002 -0.315443246504846      -3.793558044576693E-002
  0.189601721425535       3.156144530294976E-002 -0.536066562975170     
 -7.526543011087518E-002  0.138005729522904       0.858578243357171     
  7.030720163532402E-003 -0.280318098214378       7.771413585802620E-002
  4.433790503504162E-002  0.260964922972240       0.186061813152414     
  0.416763487328337       0.476165317365134      -0.582675591462734     
 -0.581168234098856      -0.257183103219994      -0.370000232838972     
  0.144600495246985       0.289811546748724       0.820223330285591     
 -0.460948050189679       0.368236571123942       5.584170722792161E-002
 -0.469231103056736       0.621062546775301       0.692585241222121     
  0.558624768693776      -0.493379436859872       0.253619466984390     
  0.213644924738910       0.312817010194198      -0.881996641147939     
  8.396088315938620E-002 -0.263605793479013       0.470421025450062     
  0.405403354609526      -0.655385037034966       0.529122104671485     
  0.141150051900387       0.204743113223062      -0.732577175324396     
  0.345036990960763      -0.100652055062508      -0.262576970794508     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5009329976828       -10.9596593717447       -26.6527000387204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.92126658253084        6.69937498924484        1.22075490481991     
**************************************************
     Configuration num.    311
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.935737112913870E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13523035305017       0.465664339397967       0.111202547411089     
  5.341467973759319E-002   8.16843393080152      -0.108667521406484     
 -3.640119047055802E-002 -4.161347119919399E-002   7.74429894336547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09246453115920        1.65264705450666        2.71917509281781     
   4.01683155040535        1.26867880494666        2.67754523325981     
  0.372946190051896        5.21107076546639        2.54637356482408     
   7.65305594313799        1.00543391839992        6.57895091806934     
   4.32318496898433        5.45345124441162        2.57147668770713     
   3.58829775434580       0.819735231235548        6.57421793841048     
   7.64815210848491        5.14009934499726        6.50606100433888     
   3.69861782863468        4.77952169452310        6.47521763554955     
   1.82319979469741        2.90762518758713        4.60149679955839     
   5.88905141120946        3.17130588831344        4.64504617584516     
   2.01891372664362        7.00702666897913        4.58811267928289     
   6.06444875672943        7.38980142354509        4.50583006436415     
   1.94479435287946        2.96597779408721       0.631542317063414     
   5.93557533126829        3.16867301911859       0.724867224070837     
   1.99059409582856        7.15888941829493       0.653255158725975     
   6.12450720651095        7.37224485250878       0.726967062435980     
   2.15269144210329        2.65947312340907        2.70211797285402     
   1.50881537997601       0.750737550084432        4.90480800378172     
   8.05791645887915        3.76117904686346        4.37168455911887     
   5.61655436601353        3.24633811014893        2.66521640427802     
   6.42008035182866        1.30367078539194        4.34179583950100     
   3.78739720596520        2.57986593692350        4.92344962073672     
   1.61991850203266        7.41893717894907        2.56527506374408     
   2.27133481616442        5.18282289443604        4.25434216267336     
   7.82520172811795        7.00526802196971        4.90022898905324     
   6.37646640763062        6.81779338572553        2.64531514551135     
   5.48790485979719        4.94256772945711        4.94346034338849     
   4.08761775561214        7.60173906089290        4.13845193668576     
   1.60124310763413        3.41735599561240        6.47918996177637     
   1.68650385808867       0.819601417086797       0.384290286520963     
   8.14960274238238        3.71127835206803        1.06587255194905     
   6.34454580244627        2.92840569216977        6.56130110446360     
   6.42028555271633        1.34281058865042        1.00947578741590     
   3.86394745244254        2.75594418847124       0.451399143989746     
   2.51811596978211        6.87145135336912        6.48190514656127     
   2.46416081425488        5.29923381063102       0.889774145086677     
   8.00924843929864        7.03507792831790       0.520709466726766     
   5.85919085643465        7.58758144344445        6.48037929183978     
   5.59405423039987        5.11898729797464       0.338603958517360     
   4.25279105739280        7.67070226278846        1.00365096520647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.222042944515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.731314906788654       0.200830164488333       2.722133562957620E-002
  0.400502383070745      -3.991922819215767E-002  0.273435894926220     
 -0.238177211410347      -0.539736784085213       4.322066438403073E-002
   1.28265395696697      -0.210439150922007      -5.956524235860872E-002
 -0.460984197004239      -8.600040341348725E-002 -2.694109445213920E-002
  0.752498523185250      -0.264374082679917      -0.316462656042209     
 -0.348617524282359       6.767630429635899E-002  0.317230575721813     
  0.119176067395591       0.275393833660707       0.383782988451397     
  0.291825180467141       0.217660936319739      -7.496550031140083E-003
  0.400503616038731      -0.991146018967747      -0.542579420767520     
 -0.557279395862975        1.59514111418601      -0.890705126435024     
  -1.35483582689819      -0.362449899369973       4.423479977485494E-002
 -0.853114770553793       0.302515896172443       0.837963358873558     
  0.302767978720589       0.876723241195338      -2.237718468109254E-002
  0.504433469769378      -0.821625489552253      -0.261034347597968     
 -0.320807367443452      -0.395098535064629      -5.257885663656579E-002
 -0.626074797218843       9.405637966752260E-002 -0.735127233733698     
 -0.132883588964611       4.947718834487269E-003  0.548953490492875     
  0.431670168752053      -0.119919139502417      -0.177684721834244     
 -0.393073555496055       0.838192095250738      -6.355123286588269E-003
 -0.226760293261122      -0.131456656052198       0.278715367850919     
 -0.378495306558864       0.267097304391867       0.115618265085571     
 -0.197760768825739      -0.282849461879716       0.190157525216499     
  0.429880819120184      -0.397003069865782      -0.316658674913035     
   1.55267585326503      -0.299392824606303       8.136488835643912E-002
 -0.345375104408871       0.101456445499190      -4.261498791834038E-002
  7.440907560779518E-002   1.12649492515698      -0.415887209658461     
  0.847959057028045      -0.320934475559576       0.223934400872681     
  0.121125075163265      -0.241141315817831       6.776143058495564E-002
 -0.599096633731005       0.784507001993200      -5.518918944626520E-002
  0.434476918357331       0.121965429210184       0.101450654333755     
 -0.161676017411171       0.181621806227254       7.898338704493649E-002
  8.939179123815057E-002 -0.552531934625214      -2.128271116259394E-002
 -0.401199324220774      -0.166673707248128      -0.391703240833661     
 -0.450136801211206      -0.170857810598453      -3.138471390552647E-002
 -0.264054930676801      -0.418877300763473       0.897982527205774     
  7.932235117098223E-002  2.067696638754190E-002 -0.623456271607128     
 -0.531386748177319       0.454518581409994      -2.021309583621888E-002
  0.179245992750801      -0.462867833082432       0.527707176969331     
 -0.209584643176172      -0.250146145605265       2.251273969823287E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.29275924234068        4.23306988796910       -2.48886117896565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.900664437558490        13.1302995034387       -11.2674015732486     
**************************************************
     Configuration num.    312
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.935737112913870E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13424588441284       0.460569934824332       0.122560590867739     
  5.345733798077035E-002   8.17209760592998      -0.112724526973279     
 -3.634955779614246E-002 -4.155444525026619E-002   7.73331416894604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.08960513286056        1.64765267971816        2.72392919620596     
   4.02225433237006        1.27507766235043        2.67934846970718     
  0.369628331519441        5.20742979988615        2.53730069619882     
   7.65468453994588        1.00441449439476        6.58295047468577     
   4.32818566457281        5.45947285608632        2.55260135572713     
   3.58839142981491       0.817222009080011        6.57283739797053     
   7.65417115227103        5.15167126833456        6.49170069600813     
   3.69214799622028        4.77809648207947        6.47635120916441     
   1.82825704382805        2.92469906476030        4.57307437096569     
   5.87339349617513        3.16656893831791        4.64187854330694     
   2.00518057721109        7.01419494725666        4.58634994177858     
   6.06725421561979        7.39522252625877        4.49695413503680     
   1.92747711869403        2.96969561723226       0.629116067957617     
   5.91914440521378        3.18290797592539       0.720409461501376     
   1.98315081665891        7.16029375644238       0.644551193821051     
   6.11960812664201        7.34965653938270       0.715630531220109     
   2.12166270011408        2.68238623860801        2.71103642474976     
   1.51743312793491       0.734963967691900        4.88423394559668     
   8.07062473459858        3.74576446687037        4.36697683336247     
   5.60600259749820        3.22396484631107        2.68205355888807     
   6.43637423688917        1.30376160261685        4.37125925944177     
   3.79608578013841        2.59596548149194        4.92609465768227     
   1.62474766622143        7.41583189587293        2.55237192484267     
   2.25045251179944        5.16534547362223        4.23098618261104     
   7.80367640790303        6.99491295684572        4.88236580433147     
   6.36905061596877        6.82349698009554        2.64199976294661     
   5.52292968163404        4.93016013696923        4.95671016235388     
   4.08859237821252        7.60227345519917        4.12800449980086     
   1.59552307575112        3.41664134253947        6.43961407594561     
   1.65765332089516       0.803666123416715       0.367229275532161     
  3.452448175348959E-002   3.23068930595630       0.943774610787631     
   6.36328872464626        2.87572862361828        6.54287345172855     
   6.41049644110308        1.32983601516397       0.999278436535636     
   3.87442709992973        2.77117512678010       0.471709409052810     
   2.54604587268583        6.87722946268507        6.46803123537106     
   2.47109683104918        5.30407433577713       0.943928140914067     
   8.02211259490896        7.04204727034909       0.556048877775793     
   5.87449615972644        7.60254503711119        6.47608209866059     
   5.61755760740982        5.15101980242269       0.346689102871040     
   4.24924190514367        7.65384127210751        1.01039036292746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.072691056135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.641776034553582       0.104598924687739       4.519864841685726E-002
  0.242003067636656      -0.139788317604291       0.283829966614885     
 -0.179193077581856      -0.486099327075971       0.116131599477676     
   1.38576793943209      -0.256931687435252      -4.415056619460023E-002
 -0.600072165072067      -1.889461568923396E-002  0.264407366670833     
  0.830319237512410      -0.141186169017164      -0.407968867375037     
 -0.384953658153117      -0.127350294622754       0.183693328066109     
  0.197590734993600       0.269330879124224       0.147566380180954     
  0.206939083726295       0.213938135236904       0.300089881889723     
  0.708651456452137       -1.25962915499106      -0.316733341972620     
 -0.359455997505496        1.18629843948508       -1.20791139243019     
  -1.69754920796430      -0.267081073615697       1.129888565931195E-003
 -0.509299758246032       0.224968408416433       0.743153070931843     
  0.652567392784206       0.300085977884206       7.534151570273987E-003
  0.552112345044150      -0.923207731540295      -7.647583443245824E-003
 -0.204929856703255      -0.155612974934430       0.124527917229842     
 -0.258055908900763      -0.199934276556522       -1.20586302233833     
 -9.958467211295297E-002  0.158495575855573       0.617625238179489     
  0.246422507427956      -4.025884597646501E-002 -0.188330425638209     
 -0.314097015393529       0.943625803452089      -0.334272140424522     
 -0.316508811108456      -0.223055223919813      -1.240196976847897E-002
 -0.436489818030308       0.156405293612016       9.274568859250956E-002
 -0.255728428758094      -0.157108291352064       0.249942096008776     
  0.486581755172919      -3.118986098637941E-002 -7.678417565504427E-002
   1.99375681414505      -0.385313900979152       0.193499845053254     
 -0.323457751959486       7.387600039362914E-002 -8.688157879076501E-002
 -0.181488001087899        1.37525747236072      -0.258640934275390     
  0.874000171727254      -0.269646846204331       0.259017057444589     
  0.201532640708009      -0.177923279308273       0.536177793058370     
 -0.406206573501970        1.00710590243412      -2.129105241678417E-002
  0.103754665674655       0.212159174996115       6.325023614828082E-002
 -0.455968753219342       0.847106564330608       0.385589308641736     
 -2.642675213225139E-002 -0.247042745495183       0.139044028224440     
 -0.682589691320746      -0.179163590947353      -0.488105294637816     
 -0.565992053992180      -0.322534112330447       7.413306844873244E-002
 -0.291389734682803      -0.447336367173916       0.396525785766239     
 -1.563319571780452E-002 -9.767795578148332E-002 -0.859805207796076     
 -0.659302523486400       0.292202340905393      -3.522792217986118E-002
  0.108193187948447      -0.697954496575146       0.402117235817966     
 -0.224685156878435      -0.134031194535754      -3.860149218980900E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.57273702689764        5.18789219824823        2.65925606938020     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.69884427267980        13.9035625224340       -11.8607307755122     
**************************************************
     Configuration num.    313
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.935737112913870E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13426457407245       0.455483601119410       0.133460968485273     
  5.350600564991121E-002   8.17696739436652      -0.116395154398642     
 -3.630045229506761E-002 -4.149830834022880E-002   7.72286704688296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.08997168996404        1.64326032125858        2.72810229537534     
   4.02966707610808        1.28175580177819        2.68118673131200     
  0.365805380522175        5.20321143448473        2.52965436882996     
   7.65970231311710        1.00261301498147        6.58642099311858     
   4.33237608625717        5.46572938479207        2.53407115533391     
   3.59064256107905       0.814844895737915        6.57165208207995     
   7.65982553015039        5.16378263048774        6.47799450193211     
   3.68771830681940        4.77833461557458        6.47858355618714     
   1.83390482447330        2.94498144192569        4.54593191186444     
   5.86181958927237        3.15766658895399        4.63814760176276     
   1.98955018224574        7.02755290865279        4.58018566514452     
   6.06231867468494        7.39990388179589        4.48924377453966     
   1.90687164331932        2.97531404590321       0.630736669798564     
   5.90637578116657        3.19841071197501       0.715800858793797     
   1.97924696672852        7.15980785003404       0.636553901442965     
   6.11360525076981        7.32698576806813       0.704771556678489     
   2.08632520642462        2.70390206405927        2.70452259777633     
   1.52280256481636       0.720444944624790        4.87313012502968     
   8.08806808833778        3.72758630483117        4.35861682811897     
   5.59176506471366        3.21402344401121        2.69964474069822     
   6.44847010800940        1.30468041820459        4.40170301601485     
   3.79601932052660        2.61475095302716        4.93001395383943     
   1.62650447969735        7.41027950961263        2.54400525343080     
   2.23776638118183        5.14815312033213        4.20776034584968     
   7.81422374352696        6.97795784991119        4.86809189039396     
   6.35905917254240        6.82924381410514        2.63438780797226     
   5.55499528389721        4.93801289688956        4.96120075201853     
   4.10005456413386        7.59916803410352        4.12166113532147     
   1.59139884103516        3.41364727526870        6.40526550602215     
   1.62218786635680       0.802911176703499       0.351201097679969     
  5.740847214173702E-002   3.21971218722766       0.933685558672183     
   6.37451965935881        2.83591148058098        6.52583857850715     
   6.40218339690178        1.31355992643927       0.990971096185132     
   3.87195527275785        2.78433156807322       0.484754559470170     
   2.56420361754574        6.88008922819446        6.45862655429541     
   2.47660554157822        5.30673085818057        1.00337528964250     
   8.03712572261795        7.05234894599732       0.576576294784045     
   5.88104737256905        7.62445164557398        6.47408657622624     
   5.64346150196295        5.17362832171942       0.360111199343480     
   4.24051268678025        7.63406704167472        1.01613952710386     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.959862596501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.568592641993496       1.267141209058755E-002  4.694241684393303E-002
  8.786637471711561E-002 -0.209079735734846       0.230006279051383     
 -0.130664849199093      -0.417331716556786       0.211427635532927     
   1.48380524131237      -0.320120930433850       3.946799949954765E-003
 -0.717174326875360      -3.460143961391332E-003  0.614103034032387     
  0.810811024344884      -2.336539966973833E-002 -0.438249957091554     
 -0.356253959398890      -0.293892762036783       3.971403339974629E-002
  0.256473139527285       0.243364993666133      -9.471246589286098E-002
  0.151595150022217       0.213638626103325       0.568218695607028     
  0.884154292840489       -1.06679733026894      -3.945068349937333E-002
 -0.200373715959534       0.620937885098228       -1.38125172491699     
  -1.40246397842162      -0.349077875618872       5.363860195988807E-002
 -5.495634352993115E-002  0.120938365695103       0.566938318085777     
  0.899690390300419      -0.227005650603830       4.894054195235213E-002
  0.525187409874479      -0.804285623689531       0.217050478783700     
 -5.972976184136001E-002  0.133672179162728       0.265707608276439     
  0.130569679713951      -0.494153973122352       -1.49860202606498     
 -4.123091009323705E-002  0.347841298585392       0.606513208387123     
  1.045785006006023E-002  3.425531066064416E-002 -0.178336619113736     
 -0.224367794772779       0.931861716074834      -0.610412238276375     
 -0.391728251533428      -0.349285701572300      -0.340140311156720     
 -0.429372014446804       2.580703453479858E-002  3.611402386289790E-002
 -0.286944984246066       1.528159304445804E-002  0.250918609050112     
  0.529285612421684       0.341449514943605       0.138583773039145     
   1.73077710165346      -0.270140678942582       0.205833866507618     
 -0.243990470787998       9.410358169560636E-002 -6.016309588519100E-002
 -0.327668436360486        1.23195112456743      -0.121834336351405     
  0.777551412402723      -0.142988970480745       0.273310145144507     
  0.236715289527799      -6.897402441134914E-002  0.939730326064131     
 -0.147584067674866       0.884261651847965       5.731624065362753E-002
 -0.381792946648349       0.314324504633158       4.919219573566116E-002
 -0.713537696260054        1.39415453724142       0.590194650054714     
 -0.152334911682588       5.425929237359277E-002  0.317808289961632     
 -0.788743474073272      -0.199640422839033      -0.538659028976234     
 -0.624834683201492      -0.409488484999205       0.110583348605510     
 -0.358469138194065      -0.425811092548444      -0.152076834142830     
 -0.170867394411111      -0.216451000764725       -1.00463649614262     
 -0.720639475692439       9.416103889572749E-002 -0.112608328764056     
  2.348609573082587E-002 -0.839547152731560       0.245360502021309     
 -0.212165401954541       1.281195269301443E-002 -8.751262616643866E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.91237621573544        2.65611022922188        6.28731333805266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.39774680653446        14.7880720799153       -12.8231100044354     
**************************************************
     Configuration num.    314
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.935737112913870E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17426664878762       0.417650425808714       0.176725893578782     
  5.368881093409911E-002   8.23919824669064      -6.918355527398051E-002
 -3.598516492027034E-002 -4.113787501591704E-002   7.65579012846547     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.142221118320918E-003   1.13901525946747        2.50284702440303     
   4.19470383527688        1.34572974763462        2.64995448180789     
  0.226094258750616        5.15305389749178        2.52336538729924     
   7.88849531880873       0.975891735951166        6.60937598758757     
   4.21323140017643        5.54073459704541        2.55161396878556     
   3.70299937822553       0.767852876463330        6.47531749307113     
   7.69546249827334        5.25282187233864        6.35620683472325     
   3.72470491511953        4.83047989939648        6.51959755482287     
   1.91374934365022        3.05836798711573        4.50709124071318     
   5.95005907758746        3.32382183544515        4.51817192875293     
   1.99028354265702        7.22528919560298        4.42580667573203     
   5.96781439347073        7.26105595257166        4.50900988795550     
   1.82551622588662        3.03215993263651       0.578171934551062     
   6.03284464553366        3.26988816781344       0.795328965723804     
   1.93324036956594        7.12792558478850       0.632452371447193     
   6.00082434124768        7.39010264937274       0.669657275112303     
   2.05357961886816        2.60124820250827        2.58939761704624     
   1.44595264706261       0.774250423679292        4.86356212534484     
  6.357179670782984E-003   3.44981325792924        4.09700146799228     
   5.46983388130994        3.48897842705313        2.61619147277211     
   6.26456072814357        1.52210982010811        4.19022873143811     
   3.80103119807673        2.77658995049718        4.83573220340040     
   1.43303091756423        7.37536870739850        2.52035014084369     
   2.30716481861859        5.30642436527571        3.98064361867701     
   7.86650471954185        7.18231068565645        4.85154208364115     
   6.35880905178318        6.90883485658113        2.54474184053155     
   5.58319100507573        5.18108919042408        4.77966763518616     
   4.11394690003143        7.69990121308816        4.15147459280939     
   1.50308204291215        3.60026384795361        6.25605501760873     
   1.48464331107780       0.829530531398196       0.377114024488397     
  2.049606181674606E-002   3.26592858527199       0.954684689638760     
   6.43870081696269        2.90448485700488        6.54726551369668     
   6.36472078529191        1.28305149349246        1.05454439893499     
   3.68743342924914        2.76489463918811       0.286318723509386     
   2.20897429496355        6.79686344595032        6.36348759059459     
   2.18787010238288        5.23600661718341       0.940550873547203     
   7.86098833659592        7.13675604838685       0.272675733593657     
   5.72041584875878        7.74645290878709        6.38797898675635     
   5.47325574814781        5.11599618187508       0.400300504174544     
   4.11153203660281        7.65435159142978       0.943766102123888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.123470526465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270593815705572      -4.731667205713729E-002  0.627845213280111     
 -0.130846281701389       0.125710577245778      -4.033429728492518E-002
  0.194828712522945       0.608261767166345      -0.301927926949633     
  -1.04096463751446      -0.309543739913572      -0.599677834297432     
 -0.598009827463988      -9.873625010225262E-002  0.194463510656555     
 -0.285586836122808       0.536944957058597      -0.133152943765333     
  0.100570864943586      -3.539200449507535E-003  0.667301538906245     
 -0.596307536418254       2.512758191556926E-002 -0.994584033009525     
 -0.559355986996098       6.576182618473515E-003  -1.28258053557030     
  0.209311804658737      -0.782413291712321       0.666333038966554     
 -0.604896776460871       -1.49398162696337      -0.369633990332846     
  0.789134679796927        1.00500118644423      -0.247811680541954     
  0.447397644494481      -0.147727977102719       0.387716192251806     
  0.179788723834142      -0.560860693166587       -1.28580729645463     
 -0.490801964528643       0.387791023343096      -0.208656561276628     
  0.641161792786396       1.468503254236221E-002 -0.141840572489108     
  0.644235363882362      -0.240005476042018      -9.064656089177740E-002
  0.659316377874753       0.748614440389577      -0.181825363578108     
 -0.438248223644917      -0.443207499351353       0.214923899944538     
  5.668889768711460E-003  0.190827915482148      -0.233492651324218     
  0.255827770653611       -1.00038795199781      -0.182985209505288     
 -0.193037107049586      -0.227523183337035       0.349245190318543     
  0.257526504152431       0.405102086504838      -0.341739561726992     
  8.446317648488971E-002  0.247408448205206       0.528087953233166     
 -0.111794504943668      -0.569620868273510       1.505375523972942E-002
 -0.617423887199995       0.114839965327640       0.548250777335357     
 -6.756580690017368E-002  0.188908368062070       0.527977106873326     
 -0.248086165778543      -1.444396057971022E-002 -0.155361041004740     
  0.618224543989357      -0.397437754851335        1.43327264722636     
  0.397837575539729      -0.169592998979363      -7.840918736188277E-002
  -1.16769344661497       0.127790038518632      -9.612680753951508E-002
 -0.350029734013327       0.957482527893105      -0.280751469049978     
 -0.358475400256054       0.793608936790476       0.393388138131712     
  0.430499555607446      -0.176265778087875      -3.724642436507244E-002
  0.653401964620248       0.408126008558403       1.137770518854665E-002
  0.608247682423498      -3.857046607361995E-002  4.319488215918724E-002
  0.234285741470416      -0.230733025608886       0.356918233471171     
 -0.166886404097819      -0.115908941465776       0.107745773253385     
  0.694533964541203       3.835293870301568E-002  4.899520396886137E-002
 -0.309881701521351       9.739987163512849E-002  0.233237263283380     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.278498335092635       -16.6366019720264        19.4921482573152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.42523637238055        6.04239812585052       -10.0552692825582     
**************************************************
     Configuration num.    315
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.935737112913870E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17719412883994       0.414300216747727       0.177387358380204     
  5.367408858791164E-002   8.24219563505936      -6.186684625352753E-002
 -3.600182301067191E-002 -4.115691837565881E-002   7.65933411233598     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.845263829643070E-003   1.13330945524349        2.50635278828267     
   4.20731452906754        1.34681234576693        2.64933190021458     
  0.215126284165148        5.15666130192560        2.52616510579267     
   7.89651507733899       0.968833004307047        6.60950995204265     
   4.19552942241644        5.54523515039755        2.56946792417062     
   3.70673490730616       0.763182376776010        6.46918402095418     
   7.69425101451602        5.25229035707995        6.36629048682326     
   3.72689865132621        4.83305315896835        6.51787873287076     
   1.91750940764121        3.04384056606235        4.51247550708974     
   5.95793195120226        3.33652430201881        4.50658751290371     
   1.99967419661123        7.22803930589057        4.43392503616838     
   5.95310692234529        7.27551995534804        4.51361036353295     
   1.84784547786005        3.02184995760314       0.571312361413901     
   6.03024712678348        3.27673247005009       0.800548589380267     
   1.92298609434201        7.12378005118946       0.625048204344466     
   5.99521675289527        7.41230569421861       0.673993034234857     
   2.05816980217526        2.62410979176172        2.56897720419537     
   1.45369278946285       0.792159476151454        4.82436227387539     
   8.17045422509779        3.87921836219736        4.29076736693248     
   5.49321917036833        3.48929354625975        2.59957967607685     
   6.26781305722472        1.53914407701329        4.17498878338512     
   3.79478611133415        2.77773090909751        4.86636819223199     
   1.43980939752316        7.35379773143348        2.54284792693433     
   2.26170190462207        5.31113810341706        3.97145978656442     
   7.87905174132563        7.17861064989801        4.87534583131223     
   6.31810212739179        6.90839841212924        2.54221616462709     
   5.56626287520975        5.19487860749442        4.79690718132704     
   4.12678997557643        7.68401388832862        4.14326440434287     
   1.52700712046304        3.58059806188123        6.28606146464396     
   1.49562642317312       0.871860819204786       0.378170645403936     
   8.17978821704929        3.66652614549533        1.11916408705485     
   6.48979424850214        2.90353826427563        6.56617592285583     
   6.36646138730653        1.28360107531784        1.06018923118468     
   3.69908969085246        2.78418605315513       0.291394239009856     
   2.22695653303299        6.81418255564443        6.35742986314285     
   2.20597093085714        5.25179056012778       0.944665598190691     
   7.88317264354138        7.14981034326746       0.312129642255186     
   5.68474161967092        7.76655467595112        6.38295449145089     
   5.48359239667468        5.09780073536494       0.406723843108420     
   4.08550198168094        7.67051813216503       0.955029576440137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.133819611117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383788576234662       5.214035060852205E-002  0.423771083817182     
 -0.215531872227492       0.170838119194501      -0.178322968145401     
  0.198706822117046       0.485454189851268      -0.418559772786603     
 -0.876253060355733      -0.129847978274427      -0.531149153932996     
 -0.562419830707857      -0.173633993576618      -8.724294735263824E-002
 -0.552739224226594       0.778841955535907       3.954920102648877E-002
  0.266538287102719      -0.188070046990346       0.732230919094312     
 -0.560424412265280       1.558756261922168E-004 -0.762004680500683     
 -0.772954557267399       0.175836902703487       -1.13122210419652     
  0.265318744952074      -0.713343435519811       0.793712067577944     
 -0.844109782372645       -1.42601338114242      -0.549381317193551     
   1.25735374063613       0.785191025988540      -0.267867416605352     
 -0.274603539817468      -1.634654518631911E-002  0.550717608347498     
  0.478348879039438      -0.773234083151956       -1.55591735853183     
 -0.395158170663357       0.645695735008278       3.224835933019233E-002
  0.521191038506901      -7.786992129804196E-002 -4.295362802718405E-002
  0.656849074097956      -0.262583200712612       0.238297400857385     
  0.581977612038623       0.635022099899776       2.670069963504669E-003
 -0.316488817238217      -0.500788819157311       0.213265389287162     
 -0.249411920457777       0.336727034376252       0.261598528833938     
  0.203010559068763       -1.11000065756094      -8.734109232176843E-002
 -4.240031962510145E-003 -0.207692398657903       0.111735259480271     
  0.179745938033361       0.610500688792560      -0.606412605435207     
  0.350697973532293       0.120039978450046       0.689625497889663     
 -0.482943121784679      -0.473601100188463      -3.919576777283687E-002
 -0.394027870907717       0.124123598966063       0.686009625806068     
  1.547978695079203E-002  2.507021411033993E-002  0.431557003384917     
 -0.526193511372505       0.120291343716881      -0.128142957089022     
  0.433836181247548      -0.258671400342832       0.980412434019823     
  0.327286227741863      -0.648237871370452      -0.166394068475475     
 -0.642459335173814       0.257889888239806       2.419855233837986E-002
 -0.565151007632488       0.998557970631262      -0.493687267255450     
 -0.398735868143910       0.682468478068492       0.374218015775950     
  0.645161162756997      -0.315385060327732      -7.703622805528307E-002
  0.580159563206380       0.420924702935294       7.886354828907886E-002
  0.502730134308137      -0.105320689118149      -3.188048290221362E-002
 -1.314884154475854E-002 -0.203442685335504       0.152175244904392     
  0.250623882627492      -0.273547431225961       0.294906398240055     
  0.551783278547700       0.359358367144347      -7.871961269695468E-002
  1.017558317655617E-002  4.864347669166489E-002  0.148233972436800     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.02875910733441       -17.8842060715197        16.4756009895212     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.13961781882939        4.31668697326954       -9.58972342355755     
**************************************************
     Configuration num.    316
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949844762693696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18031247040672       0.410578771625782       0.175343739406448     
  5.364563329612008E-002   8.24403834443070      -5.320968567584686E-002
 -3.602244379127860E-002 -4.118049184258881E-002   7.66372115263277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.118009728284970E-002   1.12766587843551        2.51081737819279     
   4.21882992340591        1.34708442040955        2.64715965425048     
  0.204538550575614        5.16031704265691        2.52894353523110     
   7.90275488697144       0.961113153794933        6.60714483521713     
   4.17706577111435        5.54775789193016        2.58711552140615     
   3.70983776056019       0.758257185283101        6.46287653978411     
   7.69331906721068        5.25054805146038        6.37618567923168     
   3.72867761441398        4.83480795638466        6.51401013373677     
   1.91785516272465        3.02808941384440        4.51291088565061     
   5.96758625702748        3.34530724566776        4.49913582450926     
   2.00378430531796        7.22425346806817        4.44041358301431     
   5.94558209337102        7.29174040069153        4.51515171046239     
   1.86979226868768        3.01026582411663       0.566471649049175     
   6.02949217784759        3.27971297220904       0.798134659375373     
   1.91090024936857        7.12157530283731       0.619459170451671     
   5.99142339239853        7.43320012884828       0.677940231930007     
   2.07146067691621        2.64139328511650        2.55110990495310     
   1.46897656102775       0.817910699101710        4.78446439305041     
   8.15632758965808        3.87880335925562        4.31107468795900     
   5.51092226511354        3.49695368538350        2.58396868849599     
   6.27497393711830        1.53833661171578        4.15720628281085     
   3.78930933535075        2.77604488607751        4.89679872606325     
   1.44729156094995        7.34245927329018        2.56039616969826     
   2.22101255670656        5.31735781366248        3.97432193186225     
   7.88880935949695        7.16656703517831        4.89830944990038     
   6.27246131945296        6.90691764404652        2.54876233015590     
   5.54885728170867        5.20443291183272        4.81985396508186     
   4.12852440711067        7.66922514743630        4.13365381872297     
   1.55944178965503        3.55555422855857        6.33521345565911     
   1.50892174969603       0.904663334327169       0.374956990187854     
   8.15271965583111        3.65287510190277        1.10299609397142     
   6.53376353822709        2.91746273980112        6.57549780294029     
   6.35896737459005        1.29585234599277        1.06951968329163     
   3.72215062592585        2.79856799863776       0.294262381750987     
   2.25442104884628        6.83397467319314        6.35500111331274     
   2.23295394678543        5.26385528471265       0.948512797503246     
   7.90588964853440        7.15799800110128       0.353490845289858     
   5.64909249747194        7.77723327669942        6.38293669184956     
   5.50358441908221        5.08325216372412       0.411146656870543     
   4.06027878001099        7.68521186731061       0.967395102940871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.133414491567     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.449377406928543       0.172299834478978       0.229888496349356     
 -0.270663113680989       0.209970025161333      -0.287776688494993     
  0.179648107776986       0.340857284111169      -0.505977876401998     
 -0.702885888204906       9.493099029437913E-002 -0.488294346179169     
 -0.487700455328609      -0.244422901326698      -0.358296782964981     
 -0.852397651878417        1.02247749346434       0.169573702254202     
  0.386350911940828      -0.412592707856244       0.847978953967904     
 -0.474141663917275      -3.361147901221194E-002 -0.476055356183466     
 -0.845217087526302       0.318948579970130      -0.722704510315854     
  0.269691542874067      -0.731819604236582       0.795068521772244     
 -0.981849445068753       -1.14839546734439      -0.629919359267137     
   1.38638163755641       0.586638697447567      -0.253055095959331     
 -0.762090566438168       0.121161347966070       0.717696427556913     
  0.627985349167858      -0.838430885369348       -1.66293958304737     
 -0.189864905899022       0.777513517043052       0.196822497542359     
  0.323683741353431      -0.211975323805487       0.119673341004707     
  0.561141589175636      -0.231854320876167       0.473336662383490     
  0.424263913539050       0.368091687594372       0.209981980806180     
 -0.134351166236840      -0.473502431852218       0.124091648991125     
 -0.420719927874414       0.393878004514053       0.762107974602611     
  0.130534344521504       -1.02314019519109       6.175284682410623E-002
  0.119832048440733      -0.160850439491566      -0.157817657588329     
  6.824423792893658E-002  0.693333718186459      -0.751330336788485     
  0.519323150625967      -7.126675696702998E-002  0.790119052919950     
 -0.698468306073743      -0.315531008273204      -9.009212738948606E-002
 -9.425977525371555E-002  0.139370549426604       0.697816743017282     
  0.140702809972622      -0.121298186623436       0.292741658543576     
 -0.625551162452618       0.208325459412884      -5.524850241969877E-002
  0.179677607847428      -0.111548269190195       0.224211677440147     
  0.183290506145346       -1.01648552237868      -0.250882315656334     
 -1.899407554580505E-002  0.359812038316391       0.203566449083886     
 -0.686485419480684       0.854640664678054      -0.692861382149679     
 -0.349850500295412       0.431903916410641       0.271747466660900     
  0.687917420810466      -0.414829840076279      -5.818292515776051E-002
  0.432961577423702       0.420319950545294       0.111693226888995     
  0.323675404941670      -0.118539180768214      -4.759342542497925E-002
 -0.205595404300213      -0.126978255213290      -2.918592646803784E-002
  0.725596223463515      -0.415195444174846       0.391709875400661     
  0.382108137744400       0.683896514495610      -0.222705005288241     
  0.313733918312681       6.416986530199469E-003  6.274122372554652E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1650231577000       -20.0363570578036        12.5435940310808     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.37767490522958        2.67159519323727       -9.41886995851707     
**************************************************
     Configuration num.    317
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949844762693696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12191984013800       0.312274966643529      -1.431393731556943E-002
  5.316912446111036E-002   8.10923955466627      -0.138214114400036     
 -3.645767905519478E-002 -4.167804837670287E-002   7.75631680554740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97844577552673        1.70072561440979        2.42451642580187     
   4.06453691573813        1.42466483338493        2.48577500685409     
   8.11484443478735        5.70484516520350        2.42733138542154     
   7.47238352385946        1.00419756575354        6.31262188502898     
   3.91543453249887        5.52827828367135        2.32931322853414     
   3.30503073773158       0.960047569051099        6.29594212756124     
   7.68004478436800        5.21126261938763        6.31473761039452     
   3.56366913330964        4.96357702679264        6.22694965826617     
   1.69940960136263        3.08282416238031        4.27006482535420     
   5.84241338592629        3.39004805878517        4.36615920966078     
   1.70166599082910        7.19572232331949        4.26585028349748     
   5.77093596323610        7.41206692971245        4.18670533721540     
   1.75019199931769        3.19648503318210       0.426884181466977     
   5.90802057221298        3.34059134538765       0.497037561873840     
   1.68463473499541        7.20356201355926       0.370803094354966     
   5.75530023977869        7.46943732681974       0.335315346079718     
   1.95817163650065        2.63376818020710        2.42195827292769     
   1.25870329934895       0.906703360694803        4.71687809647950     
   7.95049029497629        3.75355633618245        3.96890401541888     
   5.31520407624939        3.59859275012071        2.41696215971564     
   6.10359689297364        1.54896686016751        3.99298264752709     
   3.62107010268175        2.88920994674266        4.61520172782723     
   1.17880816209748        7.46157239441698        2.31227123984183     
   2.00295210659559        5.34449742330048        3.78558071192545     
   7.62512644668602        7.07534581713831        4.54060728917830     
   6.04410300563218        7.01772618446697        2.29053636039351     
   5.48892411696059        5.30492806762562        4.77831858126040     
   3.88222496863827        7.75501020255195        3.87721611925159     
   1.45279560047440        3.42415088604410        6.28189773804365     
   1.31384743643644       0.908467885944240       0.112582138900159     
   7.95772401631815        3.84359966713411       0.663126470419464     
   6.33914265500961        3.15369474706775        6.38057472342197     
   6.29360544377908        1.46433271227632       0.881235352548618     
   3.71333569015920        2.84786758819455       0.103114094290444     
   1.96101612128121        6.73093139542058        6.18953433643824     
   1.97459961908355        5.23985942690559       0.689030212848777     
   7.60029673434009        7.23977157114557      -8.631601701000927E-002
   5.31145464811104        7.97783546591098        6.18083901079171     
   5.42829631477818        5.16956783358950       0.154417059899409     
   3.84407868602166        7.74417287419493       0.549302336226417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.032394990325     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.280685243577738      -0.447198111182482      -2.093842162803766E-002
 -8.322534009415476E-002  0.529374124747962      -0.838414003867719     
 -0.869610993586159      -0.794608336724383      -0.728652047828220     
  0.651147627912842       0.864498879048078      -0.113744973900075     
  0.429489430599344      -4.579734007350296E-002 -0.537414892162188     
 -0.515303803629012       0.945455024630547       0.295681807711590     
 -0.376456490198099      -5.762753825808528E-002 -0.281325111453534     
  0.471662191149375      -0.619992787834854       0.464849959748656     
  0.383463940420304       0.372919312754858        1.15627033138226     
 -0.326787257746913       0.373034006308400       0.345554833122180     
 -0.357753674878925       1.089868007371376E-002 -0.452078851951295     
 -0.206168596661857      -0.143700509813590       0.844571851070197     
  0.223015173117608      -0.818218030800846       0.544772746748295     
 -0.925871169854247       0.358822564948471       8.797407887636464E-003
  6.008701901703209E-002 -0.282156490021273       3.787033221057420E-002
 -0.547351104784788      -0.271048964548217      -0.115045040214254     
  0.227866981609386       0.307387610396991      -0.664854018385288     
  0.131791171725114       0.343216883917733       0.199452656723816     
 -0.157458860242071       0.208683575434974      -8.414214851323307E-002
  0.264247857326487       0.273702959170020       6.234931830371216E-002
  0.149890368898845      -0.720622519704078       0.280243068526059     
 -0.179144515602498       0.106397015587584       0.193599848877735     
  0.594202597195461      -1.654594847111453E-002 -0.120070850949109     
  0.579550488951568      -0.211028262363310       0.628126474439292     
  8.026101901517613E-002  0.122909803535727       0.262048454105335     
 -0.375240370238510      -2.527101830785224E-002 -4.226309463135823E-002
 -0.371787997396173      -0.541173125522005      -0.541671871421585     
 -0.345681837482396      -0.735438738745009       8.640328586166977E-003
  0.393771538719083       0.270664401386860       -1.12130110422893     
 -4.909558336706532E-002  0.632871349723014       3.691024819196304E-002
  0.339667002703916      -5.936454272890314E-002  0.962685446107334     
 -0.329505629547147      -0.461294731671582       -1.25888218777639     
 -0.803857654321452       0.107203932796812      -0.434254604282907     
 -0.700610943275832       0.234902147686319       0.160435964239956     
  0.218062372718555       0.343953182718623      -0.322324865315342     
  0.567687486804186        1.10108134846851       0.435830753039270     
  0.289421670019466      -0.678612524287733       0.336573343708900     
   1.54183627080197      -0.904840024400142      -0.372663204856983     
 -0.346103473759326       0.749516786711118      -8.595442933032740E-002
  3.186714883211991E-002 -0.484619760936106       0.915126978830066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.66313376545927        11.1755940986614        3.77560376369632     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.60735784969504        11.8741156454261        5.69909162194679     
**************************************************
     Configuration num.    318
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949844762693696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11804550416341       0.320242003962568      -4.846984495737276E-003
  5.317038778061894E-002   8.11077775190894      -0.136349454438657     
 -3.648399149364643E-002 -4.170812848907175E-002   7.76191473755628     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97497470775643        1.71559283452561        2.43239182944994     
   4.05467520586432        1.42679089678156        2.49767902507616     
   8.10440718184556        5.72120376518062        2.43993602581793     
   7.47116103915255        1.00731530331835        6.33502660726180     
   3.89569781225655        5.53762095210200        2.34029879837727     
   3.29629513752034       0.967439371950069        6.28989497945707     
   7.69133529573457        5.23278667694236        6.32701104597849     
   3.56587938588261        4.96847482696726        6.23674864498957     
   1.69379055743400        3.10289948940519        4.27717677838557     
   5.83313756149900        3.38577516918710        4.38330681117819     
   1.69544094343160        7.19723760350781        4.28236312385630     
   5.77166384105952        7.41768294529489        4.19696116640837     
   1.75006894669209        3.20297270482750       0.438847960726453     
   5.90256188411483        3.33912586734235       0.518437651400601     
   1.67665514482596        7.20104263712934       0.377389576915098     
   5.76057277420299        7.47298085264017       0.355334920126257     
   1.94568622096970        2.60111459541293        2.43986795800747     
   1.25881669505182       0.918727455126920        4.69929004649578     
   7.97875974491210        3.75882269959270        3.98201390297097     
   5.30905134782880        3.62591578645101        2.42753083287927     
   6.11638908662425        1.56120008314539        4.02169893093514     
   3.61239414503682        2.91969133559297        4.63327004999887     
   1.16600500883938        7.45141565970378        2.32647510631645     
   2.02071014948132        5.34110485051715        3.77913987597055     
   7.60090729156006        7.07187111823506        4.54615444199645     
   6.04422783540719        7.01030153852282        2.30619018387561     
   5.48760694592579        5.27833969465027        4.77558558585589     
   3.86606002596778        7.76832479385499        3.88197593494645     
   1.48370709660356        3.43971839009334        6.31133218340610     
   1.32545678087128       0.880984379735371       0.108701038042471     
   8.00959095041402        3.88407020050267       0.688008345477602     
   6.32309955205634        3.15388993890113        6.39251882048294     
   6.28186680219695        1.48220610893288       0.874970313784902     
   3.70506603201822        2.87163829936899       0.101225516031851     
   1.98809905644679        6.76533910467088        6.20468991564517     
   1.98453180640159        5.25308131685308       0.694159875913773     
   7.60598800442384        7.27650468338272      -8.849097639808101E-002
   5.28719308382825        7.99994663095026        6.17859806134345     
   5.41072649521612        5.18694546413067       0.170783624309545     
   3.82629632477112        7.73135704692633       0.557767464871657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.913851435020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.296456633152262      -0.532964277575437       0.102361896518040     
 -7.436624798791100E-002  0.574099360978895      -0.872216392683782     
 -0.821712359328429      -0.918800744021523      -0.702979450490652     
  0.537366296795668        1.06582660884054      -0.347249360676251     
  0.609211494026528       3.685351462361854E-003 -0.673095698348785     
 -0.564337465005170        1.06304310742383       0.439691796553539     
 -0.530949988022506      -0.355886832132341      -0.231901689389143     
  0.573663178738931      -0.610977842966688       0.559336027972549     
  0.772391190110089       0.212819502432731        1.20069476647250     
 -0.307591155558661       0.554030444752861       0.354893992789833     
 -0.287025668193430       8.396943446778819E-002 -0.628524864463241     
 -0.631668021253177      -8.886621151166801E-002  0.819118339867578     
  0.681949971332531      -0.774781938061963       0.549962397725367     
 -0.998882493055150       0.857181872672985      -0.290453954574987     
  0.296474426696913      -0.366808107043235       8.844666777638403E-002
 -0.972625898356562      -0.244494056747928      -0.299839734420971     
  0.377094761835537       0.411754989997314      -0.833513663419340     
  5.586145657307089E-002  0.194694791174207       0.349302265685456     
 -0.624557743681506       0.331331281633478      -5.332339106770893E-002
  0.375581928552431      -3.366223192822540E-002  0.100389412265784     
  9.109865435699316E-002 -0.886175196280217       6.761826800832191E-002
 -0.100836186202302      -5.071755197290809E-002  5.449480521941662E-002
  0.565557737072570       9.208210489258450E-002 -0.158032960461311     
  0.296095405897154      -0.125240677675263       0.858950564195197     
  0.424375236696028       0.115652996231543       0.468446402368581     
 -0.388747993608321       0.127379787123945      -6.063132377760582E-002
 -0.308441775999857      -0.223607663126350      -0.415884966443771     
 -0.140705334663226      -0.754771037352485       3.124023901326329E-003
  8.558066454124290E-002  0.315949572824096       -1.34585058125731     
 -0.205872869641923        1.04425459826511       6.212711212208621E-002
 -0.391902021066268      -0.188893699197465       0.848007297787635     
 -0.114647044030047      -0.329644493230916       -1.03726028209539     
 -0.681441245527592      -9.785188629899445E-002 -0.247972229828052     
 -0.705190980277989       9.466254326266783E-002  0.286938169101666     
  2.170650059323884E-002  0.165275120229162      -0.509028841694449     
  0.493379250177445        1.05416739581425       0.438109464893456     
  0.239810363042392      -0.916410757265534       0.404632517920016     
   1.85319122470440       -1.09162538943075      -0.226952319970085     
 -9.377190781657462E-002  0.607919193796488      -0.135271955379136     
  0.317303457254779      -0.379348175979314       0.990800509342382     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8809816647963        14.6840383446649        3.69855485307236     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.86565068717034        11.5696971677996        4.22542305324127     
**************************************************
     Configuration num.    319
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949844762693696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11362657260586       0.328507212349281       4.282738779146533E-003
  5.316583201367591E-002   8.11277184967024      -0.132604643934597     
 -3.650728937483545E-002 -4.173476239019903E-002   7.76687132700693     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97124164842801        1.72982440311321        2.44000815425329     
   4.04436040754090        1.43020448904020        2.50889008987020     
   8.09172250016383        5.73683155109275        2.45229552432845     
   7.46952376949328        1.01296073148359        6.35560131894604     
   3.87728589896870        5.54667293717951        2.35105242213205     
   3.28685864469990       0.975988485055798        6.28356093323834     
   7.70073410786983        5.25351380509861        6.33940560914110     
   3.56880668639742        4.97300929526470        6.24726916707865     
   1.68995310254389        3.12457036451834        4.28905200798267     
   5.82310126004487        3.38458715663605        4.39975351642771     
   1.68747230129926        7.19947725385537        4.29790330743187     
   5.76962163502129        7.42328309650332        4.21303765655703     
   1.75413320277317        3.20651293434212       0.454785300693145     
   5.89355085660394        3.34444403572635       0.539116598443365     
   1.67001353357197        7.19794618232875       0.386114032347649     
   5.75975061984526        7.47439998708995       0.376198534452872     
   1.94020586916225        2.57430655546362        2.44426898136316     
   1.26251675038311       0.933848362973565        4.68783030443870     
   7.99930386010846        3.77200069830176        3.99682694827424     
   5.31026878962115        3.65348366763877        2.43744862386566     
   6.12737170961275        1.55945552488893        4.04990971876030     
   3.60209059707314        2.94599792796880        4.65284486965662     
   1.16172908425611        7.44608288292270        2.34054898814727     
   2.04277108104987        5.33664490043413        3.78512011700594     
   7.58411275845630        7.07323748456367        4.55672774115012     
   6.03624236583735        7.00795760391514        2.32246797244455     
   5.47853576111574        5.24778540949268        4.76767648855571     
   3.84898744303735        7.77068204776263        3.88624750104936     
   1.51542121274917        3.46082903003279        6.31766794095092     
   1.33251987496667       0.867345067739513       0.107837996112555     
   8.05264059178729        3.92260318042758       0.725922237401961     
   6.30518848320336        3.14551261625295        6.39026797783688     
   6.26150989966369        1.49927684118866       0.865292083360990     
   3.68896008658079        2.89579133718852       0.102205772334313     
   2.01625567367970        6.79977700250776        6.21365383270000     
   2.00312293081257        5.28177614040035       0.707256805388880     
   7.61340435566610        7.30035292455750      -8.188531952578308E-002
   5.29017172277352        8.00638715928887        6.17375168714747     
   5.39258220227801        5.21297854969167       0.188936753005190     
   3.81198075905993        7.71728731006792       0.581531794034470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.916271337184     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270714892566508      -0.592687455801494       0.212889713411964     
 -3.717618496462741E-002  0.529824476760411      -0.849930901871829     
 -0.753773187978442      -0.953742110635922      -0.613534978336362     
  0.443248204612204        1.17661051431130      -0.538863021167402     
  0.794849350844120       9.216446783221006E-002 -0.733401600714977     
 -0.406193574025096        1.01678403921802       0.562879743451718     
 -0.655607070588077      -0.581536578967061      -0.222443618006529     
  0.634229739297786      -0.554173067236949       0.592941595914377     
   1.12210789722488       5.016115523515303E-002   1.03898480355114     
 -0.259715014753351       0.458346825477428       0.291965043320504     
 -0.181553574959734       0.139912976459459      -0.769976014423357     
 -0.941590143698777      -3.310515302470091E-002  0.717413507714384     
   1.04014941437667      -0.646577057240736       0.361474460292307     
  -1.04914904024409        1.20256335460891      -0.621465955948058     
  0.485083020395666      -0.253146322517152       7.744107111939959E-002
  -1.16222273871949      -0.252085445787744      -0.428236101115251     
  0.450173799896225       0.539375587413412      -0.770319779062044     
  9.956358542677771E-003  4.866785277971145E-002  0.450068179542917     
  -1.02592953253182       0.408920030468255      -7.154218783431422E-002
  0.451655150556118      -0.329530635074120       0.114675886493167     
  3.148382016787238E-002 -0.841079587203432      -0.133992908814314     
  1.907042855798878E-002 -0.237907210106932      -7.753450068237851E-002
  0.493329800916299       0.173234422478863      -0.175548887466382     
 -4.555111162333352E-002 -3.801608760103333E-002   1.00205148786516     
  0.691036126507478       5.471473623369610E-002  0.614165063839012     
 -0.335930093594423       0.235207214527862      -4.134496275797280E-002
 -0.224461078658609       0.165531590401659      -0.255424221179709     
  3.370418602633032E-002 -0.688286065233976       4.870038002980037E-002
 -0.232443191687611       0.343143369168672       -1.14339913968696     
 -0.290416489938139        1.27495725614395       7.166894587842640E-002
  -1.03873519591764      -0.277924312818240       0.636630270594568     
  2.748004260576854E-002 -0.100689920240536      -0.622780637043070     
 -0.525446596865441      -0.258796287804491      -4.622037558452365E-002
 -0.575169228366087      -4.456900883136362E-002  0.367974927650696     
 -0.139069584056137       2.619945441697381E-002 -0.540115609566088     
  0.352675796128794       0.761687985263435       0.359292643610100     
  0.166787347423073       -1.07545582042701       0.490174164345545     
   1.71204517293562       -1.10275665124596      -5.723161092337959E-002
  0.152434778691165       0.381323426118590      -0.216213081703106     
  0.513260787166332      -0.221255314453640       0.910604873229977     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8999205459852        15.8021203110661        1.38840335266993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.23525443940140        11.2453344102960        2.99701196102588     
**************************************************
     Configuration num.    320
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.949844762693696E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05942193057329       4.538843159974726E-003 -0.104067033491797     
  5.122253313448266E-002   8.04492824918779       0.189728131367734     
 -3.708172195778678E-002 -4.239144788228869E-002   7.88908100144732     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45595519437880        1.88700427785201        2.37421782543363     
   3.61540957434041        1.91377521532240        2.33191236549902     
   7.54723325321725        5.91324459228786        2.48591932153369     
   7.16702721316128        1.44351194531549        6.37908292168370     
   3.56123512412052        5.88829494765167        2.57986208465516     
   3.04662999947409        1.52350829836479        6.40111471843973     
   7.41944426747515        5.49467560694926        6.43921738429600     
   3.28544294458390        5.46072544626473        6.41489304756587     
   1.39449641999974        3.70910692307308        4.43397602610456     
   5.39745145740798        3.77003477207607        4.41860718422110     
   1.34536807824916        7.72650201303353        4.63985750962716     
   5.45149239274261        7.72435969996311        4.55782032489143     
   1.42046769728483        3.61741876290709       0.545328585078379     
   5.41198324002053        3.78143208041249       0.445558427678186     
   1.33691395417292        7.71672413609507       0.718701965108811     
   5.32332743987254        7.79814612080920       0.602363472357678     
   1.60133372898951        3.25437906612791        2.37214097201511     
   1.05295792652888        1.63560673271339        4.92867711254016     
   7.56440062128929        3.89210363746573        3.91542188333803     
   4.99573443608061        3.97700112582516        2.46410479451716     
   5.58226373535188        1.74803117659226        4.04132285344318     
   3.35151491985926        3.48123254643565        4.71629504939336     
  0.798736386740794       1.473896080852499E-002   2.68379124411571     
   1.72806898463271        5.63596292915265        4.23677014927401     
   7.39034384661340        7.45969772321301        5.04118692154277     
   5.76090764261999        7.42757548708274        2.47534103819449     
   5.22079077920900        5.75363012807150        4.76143861784167     
   3.41890348362475        7.87887197304280        4.16717260873144     
   1.12050356618910        3.96215737557702        6.48101455773429     
  0.957987973993213        1.60541473185048       0.217662422041380     
   7.49903214765354        4.11314426861805       0.791265918986905     
   5.87824178739536        3.48658071744660        6.23962893804732     
   5.68852161302083        1.85610206610706       0.695538028769822     
   3.34559502930592        3.40157480432003       0.146468019963324     
   1.90842470071848        7.36623773418420        6.44696957740153     
   1.58705612618695        5.95164092409245        1.23385319782737     
   7.44611189276378        7.45447107380082       0.169936383163106     
   5.12390755488774       0.263606161710712        6.41611020739848     
   5.14932936617738        5.57766422162204       8.419445322931905E-002
   3.30187694878572       4.614402232948000E-002  0.792990955310712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.620189443252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.255733560462655       0.487453705407806       0.332432150548705     
 -0.205389881812993      -0.612882661909419        1.09261797996683     
  0.711859477542318      -0.693881107502071      -5.837347853147831E-002
  0.597679049205357       0.510898474409874      -0.310338828948609     
 -0.605547491467490       0.628643198340669       0.455600692751559     
  8.963978829650773E-002  9.956373187210202E-002 -0.498460640913372     
 -0.925060107121070       0.303104563736103       0.242399488647169     
  0.118504195685959      -5.684482691087634E-002 -0.613975469539255     
 -6.536766698335991E-002 -0.941244856346142      -0.321474330481947     
  0.467806247286192      -0.797543270549160      -0.392987650854331     
  0.610557724372933      -0.194415356715370       7.730893943425203E-002
 -0.733900425301672       0.526675517068580       3.120285561879244E-002
  -1.18603923681687       0.821192327484756      -0.515552683324921     
  0.693808135520606      -0.915068748604528      -0.346221387768072     
  1.274799317791778E-002   1.24551256811690      -0.103810710256768     
   1.13163848377291      -0.174659921495114      -0.599224776830704     
  0.728620918504010      -0.351417394515964       0.561796653616496     
  0.364748017960591      -7.384136751628589E-002 -0.350624337423277     
 -0.354126177885103       0.461719416477209       0.356083916365318     
  0.113425590454940       0.261517138197454       0.205713112819589     
  0.182372511365755       0.111413564355431      -0.244488460027795     
 -0.581185416115732      -0.163483750810739       0.310819693414668     
 -0.208292490229734      -0.186761924664760      -0.743568962716255     
 -0.342139536344847        1.06823510389928      -1.538181323039959E-002
  5.798092990290026E-002 -7.606080803486755E-002 -0.557467143070033     
 -0.641601709957667       2.718426014508554E-002 -0.668871774631576     
 -0.230963496653192      -0.826088682194851       4.355538103093504E-002
  0.434835385193889       0.419510812692824      -3.531739959676164E-002
  0.453939864248295       0.423244084281777       0.989557052805694     
  0.413645685368598      -0.577357436509936      -0.129376110442021     
  0.215647194565843      -0.208378564643686      -0.285810302071327     
 -0.115521118288818       0.252256278654940       0.662459519390313     
 -0.136513267568651       0.211048911220988       0.461940522492312     
 -0.147465864933125       1.803491328426432E-002  0.128365188250105     
 -0.289974225406408      -5.095912617714878E-002  0.495968376826114     
  0.317713940597045       -1.05809946792781      -0.739980169034696     
 -0.461746830964980      -0.320535073770469       0.408104763486571     
  -1.04138511579853      -0.757464987276696       0.490893177170780     
 -0.275725442929234        1.31266007485954       0.333455669618999     
  0.530073977966311      -0.107479928026260      -0.164160253531100     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6984494440960       -7.16067073924244       0.814232252783559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.91293355550926       -1.96603345946372        6.90685632540127     
**************************************************
     Configuration num.    321
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.978233701540895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05834083962727      -2.064346363972921E-003 -0.102508080883099     
  5.124578487341760E-002   8.04317339855245       0.182308248944509     
 -3.703240733585734E-002 -4.233507190742299E-002   7.87858938923517     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45169296102634        1.88327366602525        2.37145196255725     
   3.61208578069744        1.91281827356471        2.32222541561240     
   7.54693926268029        5.89975593896316        2.47393310530659     
   7.18193948641416        1.43766398979345        6.37802474959644     
   3.56192888994067        5.89480041521508        2.57281348933682     
   3.04137073477022        1.51647327293475        6.38982394617093     
   7.41988842302976        5.48272652679187        6.42501920314346     
   3.28378665369535        5.47392293691457        6.41789123670179     
   1.39451322174752        3.69777725667575        4.41530207407506     
   5.39801326290294        3.77822338205172        4.40860284186743     
   1.33959847929217        7.71851272998979        4.62633971005771     
   5.44403869587996        7.73370393809375        4.54221271636270     
   1.41737201480588        3.61818572238920       0.566017018251438     
   5.42551234579224        3.77536195418231       0.447879642815093     
   1.34162994993199        7.70865653043411       0.701294472725894     
   5.30332527478137        7.77951558082357       0.582637064558600     
   1.61979949607440        3.25680740084500        2.39189979453010     
   1.05045787300921        1.62887352401165        4.95408832348035     
   7.56620779553987        3.86387750317837        3.87159446321297     
   4.99274266889913        3.96924681058519        2.49092282822746     
   5.57222483755606        1.75587324261509        4.03930621981472     
   3.37202243138464        3.46208344450602        4.71402520471381     
  0.785797410856469       3.703514748187086E-002   2.65490003976084     
   1.72008535688960        5.60666351488333        4.21284605924222     
   7.37173874515238        7.44265447357772        5.00893125863993     
   5.78103008062963        7.38822840453433        2.48010630972526     
   5.21032849777763        5.76752070497673        4.76502556119509     
   3.41999276626040        7.89375436056879        4.13607434189643     
   1.11446196365280        3.97440698467791        6.48519975763969     
  0.964454378592812        1.63241244691548       0.231380179605420     
   7.49445224249681        4.09467577836712       0.775081196407424     
   5.87838672980259        3.47725988264079        6.24636017719891     
   5.68212704780658        1.87204593292473       0.691833605189436     
   3.35650927269315        3.39699224201958       0.145418071519184     
   1.92156448038688        7.35392552722576        6.46417400820505     
   1.55967235029642        5.95504169576084        1.25453017681997     
   7.43617112693520        7.46812960881926       0.170885893582353     
   5.11733447647638       0.267131260680780        6.44464672093410     
   5.15955680540611        5.58942437382414       6.422143079969406E-002
   3.29405152327809       6.020164667750327E-002  0.777829834219638     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.487694253097     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.140095483274247       0.379430220437836       0.245424136663926     
 -0.135059439705064      -0.573048328634202        1.15947489784942     
  0.682986681189882      -0.621661165584966       1.836518778812766E-002
  0.368268018659064       0.528048277533435      -0.254113420456064     
 -0.552474703732602       0.507616650390045       0.548478626157430     
  0.235683303733146       0.345300292177716      -0.416367601408872     
  -1.02554102746219       0.395801589876466       0.277727564592155     
  0.235485898570693      -0.416524810627302      -0.716268551348148     
  0.107574381406856      -0.991964920141575      -4.966288652209985E-002
  0.442675444910229      -0.945325005188012      -2.487874455378859E-002
  0.534623893023290      -0.126928702396866      -9.313975684867783E-002
 -0.667147070519589       0.454594594178924       6.657908569346573E-002
  -1.00859782740819       0.856250933777475      -0.776390121908071     
  0.469892525118084      -0.648350476649865      -0.433675753398605     
 -0.218431205167300        1.53847876183986       3.980013468417105E-002
   1.43979661977401      -0.132721787046799      -0.184366851985968     
  0.646510778497513      -0.334604398983281       0.345680199642973     
  0.362177359907010      -5.882267694062297E-002 -0.495422409518812     
 -0.433626606417412       0.516283233357234       0.591753678748761     
  0.114162213875639       0.439227498409131      -0.124083591408868     
  0.247101847841652      -0.109170286385765      -0.226763377176486     
 -0.831667448529465      -6.825081626107937E-002  0.333949757031648     
  3.629499115356317E-002 -0.365746910627994      -0.240445130170768     
 -0.273933732672948        1.37917847572947       7.690063596689291E-002
  0.155903679185236      -6.494679801118849E-003 -0.414902590639577     
 -0.981714576532369       0.269486768125192      -0.941865257773240     
 -0.279702093037512      -0.904309650998796       3.983494674301095E-002
  0.431139750072264       0.304123172786197       4.162506500045066E-002
  0.541635870456046       0.369209761907312       0.889073192591299     
  0.421070605371265      -0.882237023904148      -0.198841001913049     
  0.244899699728685      -0.146327167969841      -0.145513316291985     
 -4.678835441122294E-002  0.335868513857598       0.286822023095707     
 -9.382298914947000E-002 -2.115809023030401E-002  0.583672599846496     
 -0.268586741454409       0.148502722322859       0.231157029666311     
 -0.526318683948332       3.447705786700919E-002  8.477779395250429E-002
  0.526708255499567       -1.12599232011888      -0.858780313096305     
 -0.379360162918987      -0.386396186052314       0.281075193420209     
  -1.01421067877308      -0.743516039816039       1.248593589418170E-002
 -0.265870378672652        1.05768336155721       0.506516951399545     
  0.622853744177915      -0.279113599303251      -8.230485019414252E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8012062662856       -3.87697596369986        2.89071211668482     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.46358492924194      -0.851419104249859        5.01949885795479     
**************************************************
     Configuration num.    322
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.978233701540895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05648455385765      -8.300190175944499E-003 -0.100292436239459     
  5.126917800906384E-002   8.04144817796107       0.174899194703523     
 -3.698388498268902E-002 -4.227960164609008E-002   7.86826633101306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44643536182817        1.88065008976139        2.36949456404545     
   3.60854478745956        1.91087053008622        2.31436597878088     
   7.54675326709082        5.88518989734113        2.46333580523735     
   7.19686250903074        1.43177670465602        6.37765862886218     
   3.56102970063383        5.90207014817105        2.56732363269043     
   3.03600593732916        1.51027576450676        6.37827849638972     
   7.41638209223096        5.47240319649622        6.41281591455193     
   3.28250965640394        5.48651514806696        6.42055484965884     
   1.39316329244108        3.68378254564224        4.39714234136781     
   5.40066292377628        3.78255600335156        4.39914370747847     
   1.33575721262942        7.71131636584338        4.61347025577824     
   5.43278346535807        7.74344423214361        4.52767548233261     
   1.40868289874112        3.62116964621816       0.583170624427484     
   5.44054361004179        3.76787490127240       0.448003945779035     
   1.34612168419313        7.70867205418773       0.683070239403226     
   5.29042491202374        7.76211380109997       0.563220951335741     
   1.64665623618565        3.25147529696931        2.42324403776278     
   1.05016955135149        1.62636009443615        4.97361910387172     
   7.55964682561224        3.84552534879242        3.83459120810857     
   4.98720323370662        3.97010427121296        2.51559375247045     
   5.56718958181450        1.75593280043899        4.03454312455927     
   3.38233108678843        3.44349708502106        4.71922362740926     
  0.772816798094487       5.551257326252414E-002   2.62455562799669     
   1.70741488647273        5.59097309126784        4.19128096028832     
   7.35458504420923        7.42519139067498        4.97241380473334     
   5.78635995512820        7.35415263161410        2.47485342075751     
   5.19859976381997        5.77546765867085        4.77145153888050     
   3.42526664197845        7.91472035619085        4.10750344977824     
   1.11442818905949        3.99194814579649        6.49810129212034     
  0.976408903732417        1.64608748563897       0.242136696775043     
   7.48900035304653        4.07551958633467       0.754993603230409     
   5.87943560938534        3.47141899565465        6.25904752888918     
   5.67424004574440        1.88750779433288       0.700629291628689     
   3.36885894824457        3.39617993175570       0.146013219396697     
   1.92720266885543        7.34090038936306        6.48268262376684     
   1.53921854399272        5.94190037483814        1.26448047534660     
   7.42566003795629        7.47440706696394       0.177623646701743     
   5.09375207478761       0.260658561259616        6.46920829073897     
   5.12790965004431        5.57544907379796        7.92033387405461     
   3.28916126093087       7.000853636960166E-002  0.761043486204361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.416680151051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.159325434140579E-002  0.231391514070027       0.201024183283068     
 -5.222923906819212E-002 -0.567347769158843        1.16414462578260     
  0.625219540752778      -0.454511693073469       6.073548191622262E-002
  8.347655013715105E-002  0.466215367277347      -0.213515703830468     
 -0.519246333965061       0.424137411291927       0.551301858666125     
  0.362512466815310       0.554623264960290      -0.297516670998951     
  -1.07879750093795       0.531091652728780       0.285248995855945     
  0.334357533421178      -0.705946663424020      -0.740166926044024     
  0.230787585630639      -0.882874941307482       0.254715190390805     
  0.349912054886618       -1.02149039290762       0.336287032171137     
  0.447694875255122      -8.987346344168823E-002 -0.255114961587049     
 -0.559550167650597       0.323334086223594       5.290802739318580E-002
 -0.677458894949989       0.893647581392513      -0.815558466354879     
  0.141527998154690      -0.178839999737635      -0.487009085666884     
 -0.364826212702212        1.36178869619475       0.305207106078258     
   1.57819260576639      -0.163161795406520       0.252389078589064     
  0.433688056385069      -0.271459976423630      -8.569188518423979E-002
  0.289481424725023      -8.837642970087436E-002 -0.592652675416229     
 -0.399341500869555       0.513626350411078       0.808649305903461     
  0.139447806999363       0.526642217706880      -0.431981207031116     
  0.307196570509304      -0.216482693679123      -0.172172780005862     
 -0.953745390909521       1.713426820837478E-002  0.318153712771363     
  0.252030401369935      -0.521131117856665       0.151763166846730     
 -0.225905809294898        1.53752621208314       0.178918950983548     
  0.185930736137001       9.031693321945856E-002 -0.233963365352904     
  -1.18323921059363       0.433330005221172       -1.04213530234152     
 -0.317872634624246      -0.906049543144528       7.787244152333068E-003
  0.381659245685422       0.182195802491985       0.132225536453937     
  0.562070465170192       0.273903344106413       0.672973459351716     
  0.375492054242359      -0.985314013854780      -0.277529751170038     
  0.283248084249265      -0.119332266095279       3.680558947137986E-002
  2.576247184987259E-002  0.342538205062099      -7.308556797928745E-002
 -2.127982105964695E-002 -0.268265672580089       0.581382090052701     
 -0.410365646071233       0.235394082553754       0.316225137431054     
 -0.724206858531942       0.150624543593085      -0.295285782351854     
  0.665548342658584      -0.889687941374455       -1.00879212681908     
 -0.317516349476224      -0.364050503991520       0.106445016688202     
 -0.791712978324687      -0.604383536881280      -0.472938661804207     
 -0.197740342765075       0.565079532502035       0.654759889668298     
  0.683218871540197      -0.381218971979342       3.644877341822941E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7065121873051       -3.24644933595227        5.69561199031531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.35688952131246       0.365473909787938        3.42338151212412     
**************************************************
     Configuration num.    323
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.978233701540895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05358604523374      -1.226603587731577E-002 -9.667818545841879E-002
  5.128239231302916E-002   8.03953748500850       0.169414340240493     
 -3.693898317608729E-002 -4.222827035681880E-002   7.85871353866909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43997850614982        1.88077128486659        2.36975598019591     
   3.60429226976674        1.90892805266203        2.30961005680188     
   7.54670812572750        5.87149182017163        2.45553302071232     
   7.21105625727720        1.42805894620344        6.37881992699140     
   3.55865468611614        5.91184580111150        2.56512459361138     
   3.03088806470269        1.50554062607615        6.36821265215158     
   7.40878519203109        5.46606894178160        6.40375753649962     
   3.28146500103058        5.49765190269899        6.42513046423108     
   1.39151148627522        3.66736449152650        4.38197540130707     
   5.40392688626703        3.78406015062358        4.39343665740858     
   1.33330621252842        7.70385163826467        4.60203206245255     
   5.42011491751547        7.75551624133169        4.51699222778950     
   1.39695444003904        3.62763171249575       0.597845207135876     
   5.45438140338633        3.76149898031041       0.449109782663055     
   1.35020986412168        7.71584091354139       0.668572389024346     
   5.28323547045441        7.74485288728470       0.547666483842479     
   1.67978489325501        3.23951907497911        2.45652546175810     
   1.05090142980074        1.62737151812917        4.98527962019284     
   7.54487486178682        3.83934843391688        3.80966396293278     
   4.98049682328028        3.97973806623884        2.53496650429851     
   5.56455041021521        1.74899973373310        4.02966425725398     
   3.38115334014656        3.42621056316637        4.73018895484743     
  0.760992673594008       7.201986086238003E-002   2.59823781427871     
   1.68770768785479        5.58906957764211        4.17625934114884     
   7.33779521834462        7.40930797949157        4.93661028991650     
   5.77647862630543        7.32824535707932        2.46160528627412     
   5.18569733803536        5.77810417415210        4.77695560010716     
   3.43245215292710        7.93775745605787        4.08478007144068     
   1.12071542180234        4.01262187979652        6.51774840977450     
  0.990637957247781        1.64501880800314       0.250389287282731     
   7.48166356894309        4.05879527451251       0.734084721710313     
   5.88193728060573        3.47354326125288        6.27422553807503     
   5.66379575919464        1.90002309569424       0.720147462527384     
   3.37827227342373        3.39989473262490       0.151579152005984     
   1.92149278037224        7.32891647925018        6.49904087233987     
   1.53108697070369        5.91707713158578        1.26121722415213     
   7.41437906851888        7.47441444176087       0.190869677858904     
   5.05462891424609       0.249130833013827        6.48598946493325     
   5.13014111533205        5.61577541958322        7.91127325539837     
   3.28807743610091       7.663368949987538E-002  0.744346399250024     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.410438487241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.522627513887007E-003  5.827694840076586E-002  0.183297136131857     
  7.741641614960805E-002 -0.613914891178525        1.10909586236216     
  0.528777100641996      -0.192219491148343       6.628558599377492E-002
 -0.206010766532856       0.346970269593835      -0.174797502530804     
 -0.482798620627578       0.359981122953435       0.492110315884179     
  0.454194427804900       0.704318673694619      -0.151357401393483     
  -1.05341778209899       0.685089372634113       0.271300180397447     
  0.384335617655644      -0.887628707116786      -0.702052858236591     
  0.290398888551604      -0.612588600676141       0.554989218458846     
  0.203958186684410       -1.01888264557800       0.577363428338676     
  0.358136772504376      -7.163900303190286E-002 -0.350238660008640     
 -0.446336943392116       9.865861670395468E-002  2.209629728520416E-003
 -0.280388017048953       0.895230562884659      -0.782416445122323     
 -0.236848011437655       0.286926884920251      -0.475729915476646     
 -0.443965397233928       0.919397092424525       0.599480638557699     
   1.59072314732246      -0.167955970595567       0.661400041380585     
  9.360419688187624E-002 -0.150151051679700      -0.492108647757779     
  0.163590149906707      -0.162287576300721      -0.642639824027808     
 -0.248375939977456       0.439801354431531       0.966745019156830     
  0.178324360084774       0.517535995376605      -0.613812223660530     
  0.365447479745290      -0.182286608269237      -0.100997179126876     
 -0.949816885795339       0.101934515643342       0.264614406366107     
  0.421856132670177      -0.669469909521800       0.384059896443168     
 -0.186769411560816        1.54592209108004       0.258877178058300     
  0.154031474009902       0.204779198799702      -4.563540100688810E-002
  -1.21382852340442       0.496064332446939      -0.964458586542475     
 -0.341967051858915      -0.849009531081970      -2.104865122622807E-002
  0.314888096614739       7.151621767128848E-002  0.226236456649287     
  0.517287329618493       0.159533347983363       0.372824706675275     
  0.295669098077301      -0.874995703587757      -0.351348611824695     
  0.336821295143160      -0.118649737923168       0.245476354105587     
  7.615766874330135E-002  0.270768791279020      -0.381442670940547     
  7.245170675454625E-002 -0.484990577054883       0.473736864468597     
 -0.503058552849256       0.281280525285190       0.351649988292258     
 -0.834365513754141       0.249653686685801      -0.611112798575434     
  0.698572713732279      -0.522732721094143       -1.09689984311654     
 -0.263970417268079      -0.280669359209707      -9.799925857413316E-002
 -0.426939643237425      -0.415996950530267      -0.927767488859529     
 -0.130504017095239      -2.066241889462757E-002  0.705872603296853     
  0.674149356883430      -0.425615691462736       0.184124754388280     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4348554440862       -4.25719535974991        9.67594113179925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.42030126019480       0.786350127004018        2.21377231973807     
**************************************************
     Configuration num.    324
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.978233701540895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96365000255423      -4.349715471807270E-002 -0.114713583172302     
  5.059744962793798E-002   7.97768072892740       0.230347991189693     
 -3.789912063687270E-002 -4.332588974812548E-002   8.06298135027014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92535290812506        2.23487361250698        3.46475626324725     
   4.06723648014195        2.23388026843504        3.32757405140213     
   7.86101559741025        6.23076445762924        3.40765192097763     
   7.77524696527602        2.04531453588141        7.34206387498423     
   3.88142504544716        6.25960276888757        3.49215720179785     
   3.73951330844970        2.06934684961841        7.41221772420930     
   7.73309586697723        6.06975654112896        7.34431671410902     
   3.73986210985243        5.96733010710997        7.45528042550504     
   1.86670587648823        4.06560347764898        5.31155654896299     
   5.90528439736322        4.21998268482952        5.30890308824934     
   1.83045547054654       7.804035805320743E-002   5.31408731113317     
   5.82189611304152       0.139169934612080        5.29142930467394     
   1.85925232254169        4.13450905511399        1.38175862453319     
   5.89485513612615        4.18728429241624        1.42792083786019     
   1.83138238704236       0.172094445362757        1.36222290852713     
   5.82249097066214       0.236095976900418        1.27047860085332     
   2.19134753390248        3.57464229388879        3.28518774375249     
   1.47890412781315        2.20406058228413        5.62344277004873     
   7.93783125519197        4.27782049399288        5.11289731217882     
   5.52783496357077        4.63765541032765        3.58403977899788     
   6.14249848836428        2.10988422792849        4.95593994258703     
   3.79323494385006        3.81622670473086        5.69149046141741     
   1.35065168099108       0.443952925258999        3.37766908012484     
   2.24084240245525        6.06455820454191        5.17267479953615     
   7.69975893782986      -5.019342488747915E-002   5.57690473973335     
   6.12905003334514        7.61865576783538        3.34101641703767     
   5.67441804796955        6.15417965315893        5.98669439726453     
   3.90981128453028       0.306700750479243        4.90133489356882     
   1.76840576759634        4.59567027141533        7.62080112585618     
   1.75711145019986        2.24027287628258       0.848543877770848     
   7.81061016708164        4.57633315362166        1.63197413551141     
   6.36148478742060        3.78375096472785        7.14150918168446     
   6.16845566918808        2.26583872872005        1.83748982679472     
   4.01498811616339        3.85012579382648        1.04118036203203     
   2.34777438576662        7.83784162692155        7.47568546362292     
   1.99378842355552        6.17280270151910        1.87390256473754     
   7.93182491118051      -1.037194983241924E-002  0.764055147354664     
   5.62287649774372       0.615097321328536        7.45674739538478     
   5.72155055766108        6.13976003790688        1.03699590633158     
   3.75753162838385       0.361044948467788        1.77375978383452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.220681010556     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270309931346915       0.235931679683475      -0.440469559082810     
  6.959404880530851E-002 -0.211840260934018       0.328120000365772     
  0.965351194228509      -0.643506675344833      -0.805532256205637     
  3.026501364079693E-002 -0.603993290195507      -0.565254656579239     
 -2.501653137626960E-002  0.756526225072692      -0.506676045781035     
 -0.376617744471448       0.295465783695594      -0.413627650447243     
 -0.137309052234358      -0.488366654769552        1.40409451867736     
  0.539078495576390      -0.385678666807742       0.324196009794876     
  0.961137951518122       0.646834185366283       0.929289958845905     
 -0.159231496042937       -1.19374556368604        2.48983601979965     
  0.261646927664627       0.925500918465375       1.410631992487787E-002
 -0.454148569878122       0.192510392526923       6.755398758281073E-003
  0.385211981869562       0.536262977258985       0.683300923251956     
  0.479189478168363       0.615123364442239      -0.649391672927851     
  5.476172919144708E-002  0.329376661592209      -0.578654183035753     
  0.512095248606841      -0.981216519926626      -0.188402688406345     
 -0.464879302379613       0.713249136687347      -0.571146620802373     
  0.492267993988793       -1.26082648207026       0.582952635163386     
 -3.799510433966420E-003   1.01521214420846      -0.956138697128099     
  0.144645733512488      -0.308786312037468       -1.26460888638740     
 -0.729073201486893       9.065471446496300E-002 -0.179152672645960     
  0.193372465687194      -7.622718374403520E-002 -2.297478673053388E-002
  0.273903212559722      -0.743701825181477       0.809151467810629     
 -0.778166332017581       0.244860328296108       0.152238480639716     
  0.669255455973026      -0.416277273700854      -5.090700624251925E-002
 -0.441263031684669       0.901256138286461      -8.245072491278858E-002
 -4.401226327679869E-002  1.176301518775075E-002 -0.704542983983099     
  0.127710741687898       0.301076345201861       1.918482850869546E-002
 -0.673664332017618       3.482244735499008E-002 -0.432027116495039     
 -0.141843632146100      -0.453198381786927       0.216322232091361     
 -0.279643399328210      -0.812292090495794       0.189107147753443     
 -0.778585696807840       0.687054587482659       0.628107092206178     
 -0.428197475352337      -0.601927595136133      -0.370340126642674     
  0.146891968535627       0.197047171662412       0.197811082736180     
 -0.283037518301781       0.328113625053611      -0.565989780435633     
  0.728499225550864      -0.530842299327804       0.353118041670371     
 -9.512478658791604E-002 -3.372254769540224E-002  0.291909073308253     
 -0.463182924952731       0.288858072740704       0.534842374367569     
 -0.549275776753278       0.225751978131367      -0.330872791637507     
  1.752353040078030E-002  0.210302010228485      -0.422977185158895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0721849302022       -21.0486576667583       -12.4284131368721     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4867568556608       -6.41074176496819       -3.01453003309096     
**************************************************
     Configuration num.    325
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.978233701540895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95944155008736      -4.380408579910225E-002 -0.108044123326737     
  5.057080206993818E-002   7.97791280586287       0.236381696202433     
 -3.794701458895831E-002 -4.338064162764745E-002   8.07317071709270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.92280266205797        2.24572038107066        3.47565198683302     
   4.06892921680598        2.24357126637312        3.34577930956139     
   7.85591278579929        6.23714603546320        3.43051247878048     
   7.76004875482539        2.04155025266942        7.34940599799044     
   3.88215056395910        6.24994604858337        3.51251886711600     
   3.73942382983663        2.06275473689160        7.43159937194801     
   7.74504603945490        6.07228285278038        7.38082251524195     
   3.74749210969132        5.96849079828385        7.47142175130585     
   1.86348100382823        4.05520020392441        5.31105943205359     
   5.91046097414853        4.20758281659886        5.33536799738579     
   1.82960627526453       8.748223996055302E-002   5.32591706936335     
   5.82681605176239       0.140269726966739        5.29384505346117     
   1.86032746614007        4.12903009218035        1.38755246003667     
   5.89191415211699        4.18348916372159        1.43181146858474     
   1.83112055242811       0.186250248435362        1.35350827651943     
   5.80438060113128       0.236274251495681        1.28209843630104     
   2.21412114645784        3.54895639906916        3.30902068771667     
   1.47634968322430        2.21363539516386        5.65974438554002     
   7.93150350943896        4.29108887754144        5.08374773138407     
   5.49735134143985        4.64378557916887        3.58629065078598     
   6.13054877204817        2.14966684605815        4.96428086184067     
   3.82643332277209        3.82453540005977        5.73028289947285     
   1.32957718951715       0.434583446069614        3.37613105902728     
   2.22939656952182        6.05586563078850        5.19540339725873     
   7.67893989731144      -5.483883813781092E-002   5.61360381487087     
   6.10694063264267        7.62138194526788        3.35724212846160     
   5.67913225578219        6.16220399520113        5.99664794056884     
   3.93142179069104       0.342972019422913        4.93381708497787     
   1.75322405420670        4.58328564521859        7.60675170829465     
   1.75887627921953        2.24124075864296       0.887471784487475     
   7.82108144593013        4.56810757255268        1.63085041819537     
   6.36403277947500        3.77001709188850        7.15825374676218     
   6.16006747173683        2.27092990099479        1.89781545969409     
   3.99994333623219        3.84985410988480        1.06038960626240     
   2.34966835135159        7.84374388380398        7.48722513883705     
   1.98609244697307        6.15749197368089        1.90796741170922     
 -2.905002570301844E-003  4.635943754512321E-002  0.869398959128610     
   5.60087408716653       0.621290150235510        7.47238414763838     
   5.72015132068410        6.15069657073153        1.03826040212289     
   3.73416540415645       0.384483561384296        1.77781350053590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.236811014976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.332600876991268       0.165414492872237      -0.478761554244473     
  0.237595857669840      -0.350930256064003       0.330506743076445     
  0.974199191599619      -0.631864918556327      -0.847807908054051     
  0.296867990829533      -0.700819375502067      -0.398225335372614     
 -0.205073363791477       0.917291028680670      -0.459839445392686     
 -0.502908801264586       0.369998009591557      -0.481499648237022     
 -0.183010151252936      -0.475429721022203        1.27124382662761     
  0.422178962946347      -0.439759109360240       0.195536043826450     
   1.20369801960791       0.908824453700449        1.14021682560440     
 -0.397581544908115      -0.894992393899275        1.86407185184720     
  0.271865644263355       0.803346725473584      -7.213875066339982E-002
 -0.628247106317680       0.344544387808432       8.856495380079507E-002
  0.421622753052342       0.591136738563057       0.561314041308834     
  0.457968773634378       0.659397318173464      -0.511423231634363     
  0.171486333836215       0.160161099262891      -0.323898393364542     
  0.524278295892904      -0.907083131441657      -0.189523085681422     
 -0.729182571146066       0.955331830264779      -0.621143334814248     
  0.454917758602795       -1.36720721674074       0.446826266584452     
 -6.730751915247883E-002  0.925651045901164      -0.825249886401795     
  0.415268918202327      -0.488892240262099      -0.779355013647680     
 -0.529818731990216      -0.202278929066670      -0.100919284582745     
 -9.845035233109094E-002 -3.389626871503417E-002 -7.591779639240891E-002
  0.277287658191815      -0.704579624359556       0.746752304416135     
 -0.669161605775604       0.332619284438574       7.388140533975619E-002
  0.923502376840741      -0.284699491465303      -0.140080737825876     
 -0.348288084937115       0.833520076976148      -5.385996931292814E-002
 -5.295915708818037E-002 -0.180188263133975      -0.624501249000702     
 -0.155051700686890       0.114948374770319      -2.686147397499436E-002
 -0.560797113699919       6.140634634319183E-002 -5.972536108699443E-002
 -0.294950824214587      -0.334977968084540       1.448125716660813E-003
 -0.400225455901786      -0.793708745328021       0.233929670747170     
 -0.778369343103556       0.845236384346748       0.672444741575806     
 -0.470814491828783      -0.641231749886175      -0.696599575136181     
  0.225373919361565       0.275833627453707       0.103519798568552     
 -0.244184339309219       0.244102832174187      -0.252636858312644     
  0.748037060460003      -0.476422782796447       0.172433991215235     
 -0.463025041322903      -9.294128524240500E-002  0.224166642157454     
 -0.297959222871453       0.258625393569623       0.602539927509844     
 -0.484136001187110       0.159068960725361      -0.287585272642276     
  0.186128944170332       6.141671943258807E-002 -0.419055316029685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9578860977694       -20.3137555357237       -16.8271930237386     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0716752072480       -8.24757232353190       -3.15928098072187     
**************************************************
     Configuration num.    326
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.999846854876038E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94567851435334      -6.430448020867685E-002 -5.695400858482316E-002
  5.051009062646507E-002   7.97564727192227       0.246249143170984     
 -3.812846610300769E-002 -4.358807515540086E-002   8.11177425588501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.93878683552692        2.29237567614562        3.50407842820192     
   4.09798474110882        2.27641123938809        3.45397580757847     
   7.86020337647389        6.22373273870881        3.50959709605414     
   7.69267498904053        1.95746182751512        7.37821079683915     
   3.87565060998206        6.21019702452028        3.58881267783469     
   3.71733221240521        2.01355042193833        7.50899203188399     
   7.83121512400044        6.05079790986883        7.61758090901886     
   3.81640950654851        5.93914368747412        7.53642014746425     
   1.94286577785320        4.09441476006340        5.42293940933850     
   5.89143321612679        4.07974560572666        5.53244225944878     
   1.85167608041247       0.182484294914901        5.37421261111965     
   5.84055185378914       0.147331123309170        5.33050354392028     
   1.89209695789559        4.14675389805800        1.44049198651451     
   5.89799690090799        4.19483153269080        1.41362411396761     
   1.85707955157091       0.275007620566717        1.28514361316822     
   5.76886959956029       0.171186451081088        1.34690187329134     
   2.10349733352257        3.69159026980088        3.34341388357217     
   1.60969592602408        2.14918904789889        5.84301498047686     
   7.83899353334681        4.42636733166447        4.79477629278015     
   5.48022632234911        4.47521572517558        3.55613180426510     
   6.05683859047004        2.13155371439312        5.10542652020779     
   3.94268309685652        3.94341435276117        5.91944957069771     
   1.31110097399177       0.257923441151632        3.56957616821595     
   2.09020561593335        6.02812888649481        5.31579889783967     
   7.85465693596112        7.84088563865722        5.98105128393275     
   5.93512322812510        7.78340449551930        3.48472965219487     
   5.69086438663665        6.15576493496867        5.85965972243538     
   3.88804406285753       0.508363694138409        5.12402051944936     
   1.55275218240204        4.48593524941363        7.56959161387161     
   1.62487108212598        2.20891259732816        1.05145345044251     
   7.77542143283687        4.32924346468258        1.70080279435418     
   6.26422435236067        3.84642630885774        7.38912294217560     
   6.02231109654407        2.20594419202493        1.95699702559418     
   3.99343634071191        3.94713628382636        1.14668105909418     
   2.31465319333476        7.85030808429999        7.50207724301574     
   2.15830390337130        6.05897235785966        1.99768395644612     
   7.86964752029345       2.191006389045629E-004  0.823134565605152     
   5.51467065178328       0.645068174593045        7.65185139862108     
   5.63510767909221        6.16353781222400        1.01842247831947     
   3.72889179243594       0.532232778322442        1.68050713850500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.335092177207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.221657761411962       0.164140397564317       -1.09438517611893     
  0.102737628429696      -0.122192026663066      -0.592356769819185     
  0.201585915047575       9.700947197739067E-002 -0.517653994086243     
  0.477257257656112      -0.128536746966988       0.727921169879562     
  0.264999809734856       0.378498349212918       9.603816013650972E-003
 -0.571670927570736       0.536661085078429       4.871843776122302E-002
 -0.657744070253087      -6.968799742177739E-002 -0.276749686736764     
  3.000794552412138E-002 -0.167095702928118      -0.116682793862682     
 -0.643057814706836       0.415561313151867       0.782170002025483     
 -0.165263334686180        1.55140632128414       -1.09269903283852     
  9.247576456608413E-002 -0.760074650915952       0.739208566614148     
 -0.135983806764890      -0.434406785670730       0.409136645486052     
 -2.484374822175691E-002 -3.120849213862362E-002  0.119628306808382     
 -0.384502304703174      -0.607465517517792       0.325322098161511     
 -0.186233591275083      -0.800360287294461       0.562573156435836     
  0.146292129125782       0.494030674216499       0.224746575062183     
  0.480177694941727      -0.261228900307389       0.321985897071207     
 -0.121883245546024       0.716817733167497      -0.526413154918528     
 -0.129205489436005       -1.51630455812246        1.71420884145236     
 -0.430090658511669      -0.129506685267063       0.730777584325839     
  0.597962476804434      -0.327731381134806       0.158987175983035     
 -0.259130574654220      -0.270211653152067      -0.226603877486646     
  0.352005557351371       0.764301538476441      -0.747943830296476     
  0.618762458866260       0.537921668738842      -0.367104271764870     
 -0.152245520831658       0.316445812695929       9.256791604770630E-002
  0.457004846971823      -0.611492584829502      -0.489245186450469     
 -0.256986391478515       0.155336635042394       0.344689107375766     
 -0.776587716019505      -0.367891851304730      -0.191634638897587     
  0.494014478025040       4.169901874740117E-002  0.635232756136723     
 -0.130210251911740       0.312416244212523      -0.370497724155715     
  0.125605643919422       0.549120794888520       0.210625911483804     
  0.347657757142998      -1.981453416065641E-002 -0.205273114882237     
  0.316048885932492      -0.359507015077314      -0.436524856485063     
 -0.279377917910831      -0.122826055895067      -0.601723610752891     
  1.374659553781800E-002 -0.205972676823139       0.459954375089437     
 -0.431807325738070       0.585196482707369      -0.882888811462766     
  0.244776405875530      -0.355147112962946       0.389751959258270     
  0.405211200182874      -0.127969669822453      -0.638872725191114     
  0.306598139453228       0.412809379354058       0.351921530801263     
 -0.110386698691850      -0.253541155644193       5.790795303256692E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0580051381970       -21.9976910325859       -32.4220329450361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.53282159531548       -12.2646824551965       -1.90684386015908     
**************************************************
     Configuration num.    327
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.999846854876038E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94351066121976      -7.126859668589204E-002 -5.005533371493345E-002
  5.050314489063489E-002   7.97479141663601       0.246549702509965     
 -3.813228020813058E-002 -4.359243540164699E-002   8.11258570105754     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94223126388277        2.29596153482868        3.49950590851172     
   4.10299719753473        2.27786656056969        3.46788925469283     
   7.86251335700838        6.21696880475834        3.51409668690187     
   7.68571347603168        1.93666222815100        7.38091422524101     
   3.87210704096502        6.20489985395789        3.59733312782640     
   3.70906655186187        2.00569901987232        7.51518508428394     
   7.84222582144527        6.04273241641333        7.64805722778283     
   3.82780816809617        5.93020727527449        7.54001137127130     
   1.95307634359530        4.11127723558155        5.45104821993084     
   5.88072657924286        4.07140903984641        5.54430103256040     
   1.85783582700810       0.187011600891807        5.38576990320015     
   5.83856910123678       0.145378116539297        5.34174788377545     
   1.89730454576709        4.14780003227862        1.44594684830013     
   5.89198620941767        4.18985388103790        1.41156040836738     
   1.86112878486894       0.279468854341321        1.27684705293679     
   5.76854079517064       0.160406503111395        1.35258726210679     
   2.07885174215806        3.72461436951895        3.36452258625547     
   1.63194105164639        2.17029225200805        5.84246673297890     
   7.82351789796678        4.38648207641179        4.79699014787191     
   5.47963947303796        4.42853592384727        3.58080359215375     
   6.07692304985809        2.09199750979417        5.13625888109213     
   3.92110507180337        3.96110629532405        5.93114315723655     
   1.32138306122585       0.257379690255274        3.58860534734691     
   2.08964794172246        6.04112865057167        5.31358435237805     
   7.86919413865099        7.83638050153602        5.98871305051698     
   5.92764137496639        7.79202988860420        3.49670158757062     
   5.67946380896635        6.15191200003295        5.83241484143600     
   3.84688151411873       0.508314890912079        5.13310020980427     
   1.53600525832891        4.46311593175526        7.58669043233018     
   1.58733264650687        2.22446635205200        1.05463749025023     
   7.78024203147261        4.29915361017378        1.72002587450032     
   6.24484206433908        3.86320308728441        7.43633239181695     
   6.01312990051015        2.18953777851469        1.92010073748606     
   3.98742876649712        3.96346530476979        1.13377287780284     
   2.30648871245708        7.83692972011411        7.51570142600086     
   2.18392938872763        6.07391169654925        1.97313295290509     
   7.83527427191837      -2.012443556412950E-002  0.844023317296975     
   5.52011219821875       0.635449211442538        7.66516337221662     
   5.62905583260777        6.16131994852311        1.02260766393047     
   3.74256366733124       0.542512145753610        1.66055306773865     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.364512070475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.240107104283330       0.109885907355880       -1.04558341396345     
  3.737933629082397E-002 -0.187832726560211      -0.664364491846329     
  0.216214886117848       4.437228085336278E-003 -0.288239120438216     
  0.374142800246003       0.117716271965510       0.716857363858595     
  0.294053357784825       0.358540012687434       4.130813270340608E-003
 -0.454660106329545       0.533264381250320       8.132048182480968E-002
 -0.702188637971907      -7.035965449296265E-002 -0.403459800293868     
 -6.886151506481510E-003 -8.445921002225613E-002 -5.263567781160828E-002
 -0.958449307635637       0.263050854262976       0.582003044012813     
  2.814756459626017E-002   1.42765941327319      -0.858052113859816     
 -7.501372537845907E-002 -0.722527851869275       0.717799294152111     
 -0.181127070153064      -0.675356695429768       0.367980215125303     
 -0.110217902405624       1.989084729914064E-002  0.136560158869457     
 -0.242102616377790      -0.693199915548823       0.350033726535074     
 -0.277792055730911      -0.814073902755570       0.636903777379726     
  8.330418032394343E-002  0.646932811406968       0.219194720845823     
  0.763479442115673      -0.365138356144174       0.169916966706604     
 -0.182766859138057       0.608637874885524      -0.411766846106861     
 -6.140603098356093E-002  -1.15885247422869        1.71104231145006     
 -0.568450383742236      -4.331668122256171E-002  0.502073308586779     
  0.391229042403914      -8.827648018385961E-002  0.100233443442163     
  2.104171930350007E-002 -0.382856963824880      -0.202267970445661     
  0.306586767444581       0.752249262546711      -0.961350508906344     
  0.566849951266085       0.298363570460703      -0.304373643017639     
 -0.234068887878531       0.233065145648798       0.214159883717568     
  0.441718819539459      -0.698973376562039      -0.480331976777460     
 -0.240986075462794       0.386841467609435       0.413045978275246     
 -0.334983287172965      -0.310379465095066      -0.213132258415220     
  0.536712021374939       0.184464814759123       0.472519755086404     
  7.365510138054170E-002  8.087343591306297E-002 -0.244107773800619     
 -6.447206052691909E-003  0.752213574200755       0.231394512403026     
  0.400218693638227      -0.134340278312072      -0.648432632562499     
  0.286998444061432      -0.290059609345186      -0.192203224508653     
 -0.363816488528072      -0.215353821407210      -0.473460554282099     
 -1.388638264979530E-002 -0.115999855076964       0.442749415774662     
 -0.534021866623001       0.492596925359781      -0.810717822584322     
  0.489231600913806      -0.332982647228683       0.424663206078912     
  0.279545326076724      -0.126462451701651      -0.866711935866964     
  0.368475345260030       0.402040010541484       0.480137021386228     
 -0.166955305041665      -0.179374963133458       9.459641265126885E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0091868326800       -22.8263092131919       -33.6806702203140     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.91137607195180       -11.3859180368530       -1.57196125699098     
**************************************************
     Configuration num.    328
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.999846854876038E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16093204601653       0.252221703810933       0.505400369278066     
  5.160035896124249E-002   7.93503832631954      -4.381034776594012E-002
 -3.752312531111088E-002 -4.289605570731788E-002   7.98298890556903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32442194588102        2.63862677158802        3.84831453028730     
   5.44296730025234        2.61767397990049        4.15850591121887     
   1.33497925312502        6.44036579845009        3.88314432791226     
  0.995791783419662        1.95998134540925        7.92867360933655     
   5.26003423776994        6.67113059709165        4.07376786590919     
   4.96176719983645        2.18782854086074        8.12169224366159     
  0.857442441079659        6.04643245202325        7.91789719752337     
   4.95820525507118        6.09033177251739        8.05496736659152     
   3.05440630730840        4.42439329463289        5.93238213552569     
   7.27441405455957        4.48198298652339        6.30407476657039     
   3.05881491598155       0.461331048185538        6.00611597102256     
   7.23594024637889       0.558234705261134        6.30064999566042     
   3.11264288206989        4.35804238066638        1.91707198546453     
   7.23651167448804        4.56848893926498        2.23059932299792     
   3.08120048813858       0.395826075512811        2.05054282786990     
   7.16174583776386       0.671111390293396        2.23008371322778     
   3.37875706417971        4.12416005601164        4.08939582570716     
   2.70691739528326        2.42752230128884        6.30560463809326     
   1.01054400855257        4.63234341801749        5.54020078129516     
   6.58783092357876        4.73753018305697        4.03051582802010     
   7.57653399393612        2.51398022094669        5.87982773702570     
   5.26817005593676        4.22865215985832        6.42191986615585     
   2.70981051903002       0.601079897557046        3.90804270235818     
   3.37655220039211        6.30869867175192        5.67345284353604     
   1.19144400991380       5.029586433467777E-002   6.37706621395450     
   7.35544543017144       0.231920434524006        4.37516653679845     
   6.85712345093043        6.42440728353433        6.68763638334428     
   4.89838743365261       0.694958595648947        5.74536791869992     
   2.71303168647159        4.77349835781515        7.95758280310088     
   2.70105394355021        2.28180124667332        1.75793837018242     
   1.12680912436156        4.54516508166470        2.29721751658994     
   7.73146974867253        4.17619949614802        8.39510525816056     
   7.50529629677671        2.59861520839645        2.56431862074580     
   4.97492143916041        4.19816473222643        1.50395411621756     
   3.25682793061180       9.922077061494085E-002   8.05942169826375     
   3.37316394653777        6.40431567343769        2.34924199179495     
  0.860961331964234       4.313701231028973E-002   1.60561652771153     
   6.89558758158137       0.966024585176008        8.14969378012803     
   6.87280789265984        6.58447507023056        1.77253784003299     
   5.14195977903173       0.961206499864427        2.38696884990525     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.254514521555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.552051986357447      -0.755232063032096       0.326534151740371     
 -0.110140277275667       0.138540669065354       0.391566866801891     
 -8.467059702623950E-002  0.497313948913271       0.154617834182764     
 -0.132310405379744       0.543714280988592       3.409200716639287E-002
 -0.150161074216872       6.237232782810408E-002  0.177160199746332     
 -0.732352291512753       0.379237566508136      -0.396590764784285     
 -0.455028371431367        1.12097625701566      -0.549962459001109     
 -0.107121271838984       0.722134851985982      -0.271076059170145     
  0.403921038618979      -0.485284662909288        1.31666605748634     
 -0.977893658925776       0.158637773111301      -3.415621898956668E-002
 -0.589118614482898      -0.924524058196210       0.215683114869446     
 -0.139228314257418      -0.499603309173160      -0.601001332781853     
 -0.553587806029941       0.184495822987273       0.360410550946447     
 -0.343428498470294      -0.358174439884893      -0.325207937002997     
 -0.101081712434833      -0.204662383214442      -0.777399012928384     
 -0.569670519566951       -1.19380142016113       0.414768001605193     
  0.257623712896397      -0.770136983523445      -0.988911474187106     
  0.444124912637080       0.639977897676464      -0.282886052287471     
 -0.416143760672534       0.169172834579555      -0.553097964604690     
  0.372461398876227       0.187835397817717      -8.632164741230582E-002
 -0.404829353411205       3.882531811002692E-002 -2.908476228197745E-002
  0.117435677562222      -0.853365218638044       0.384889088691916     
 -0.495620562424618       2.691237319191598E-002  0.608242223023876     
  0.168476749826064       0.208512422649322      -0.358728459774254     
 -0.702381367533117      -0.139352669373325      -0.789442984843132     
 -4.297011064201358E-002 -0.640317156579511       0.606914611955286     
  0.704853315430530       0.706861159200350      -0.657325617367393     
   1.04837880760886       0.555805207757250       9.652655561336985E-002
  0.852896088460470      -0.555588800143876      -0.547622732637122     
  0.259452843357473       0.447242456987995      -0.307577862951564     
  0.724329998198934       0.667171194393552       8.106203112656475E-002
 -0.182967771171605       0.307263143052416       0.100841874907907     
 -0.145561638538951       0.380084714952091       0.549593525939806     
  0.136079579361591      -0.416672108077493       0.636495507728590     
  0.974082840664809       0.364325487349736       0.700083023418284     
  0.285444335062080       0.371392827806206       0.129789913950499     
  0.366509731044495      -6.697564959046612E-002 -4.635015427900394E-002
  0.196318583188123       0.127210170127448      -0.459806358954023     
 -0.245551329522726      -0.985785483303775       0.631836215193094     
  0.913001316306292      -0.162941369958036       0.155065629761050     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4341594868681       -22.0984187961784       -15.4390152310200     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4498820432073        5.76184943207789       -27.5164878064170     
**************************************************
     Configuration num.    329
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.999846854876038E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16182193419754       0.259814523608706       0.498512082041728     
  5.162306768149168E-002   7.93665971194104      -4.642671188395166E-002
 -3.751382146555052E-002 -4.288541964558207E-002   7.98100952631378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.33900478889795        2.65055110276159        3.84594782305840     
   5.45264258204190        2.62200638816401        4.16487215393064     
   1.33661601372546        6.44277589728232        3.87645708404724     
  0.995645106120474        1.97718006437613        7.91776167878554     
   5.26379317022551        6.68163610153507        4.07645435716919     
   4.97791372910539        2.19231967940074        8.11175406006295     
  0.854363272453563        6.05301388787634        7.90972123803531     
   4.95692062558831        6.09718071898239        8.05285142469042     
   3.04167489597948        4.44356727511017        5.94924645659734     
   7.26466198857384        4.49858206448937        6.28814014341387     
   3.05518186489476       0.449055616421230        6.00032403958557     
   7.22783796130317       0.562272790249051        6.30136305032161     
   3.10022585478376        4.37394319011595        1.91893382031538     
   7.24373947692321        4.57561820765579        2.22389905685458     
   3.10263365763127       0.412646496990249        2.04408960303885     
   7.16319375461843       0.658110318203186        2.21014507347903     
   3.39984233343188        4.12674047796615        4.06249163848281     
   2.70487212215055        2.45365602476201        6.30068101662979     
   1.02265446356891        4.64862026656091        5.51360037266464     
   6.55733708306725        4.76179444748796        4.02294394041417     
   7.59086994118468        2.51179458588132        5.86222037285232     
   5.25885814055472        4.26579233795297        6.39286157742940     
   2.68344192902809       0.570589767366953        3.89672520771981     
   3.38808042947778        6.32647478043260        5.68471158690623     
   1.18821215827306       5.269485658910945E-002   6.36546192401559     
   7.31682608894669       0.230275902449979        4.36952581776236     
   6.85931419765360        6.43334476618440        6.62961062559417     
   4.92950547250282       0.674071144672666        5.72522449831121     
   2.70528427357801        4.80875873034807        7.98452674738843     
   2.68282489896756        2.28170742181720        1.73107667140089     
   1.13656330012254        4.53086591229944        2.28674983168740     
   7.72415215025801        4.18407226689520        8.37900985322409     
   7.53903036258396        2.60233124299723        2.57256963658909     
   4.95653399472056        4.18199203896296        1.47967381725015     
   3.26713053090546       0.115663223493331        8.01481540857423     
   3.38126809184971        6.41152468466858        2.31657897931954     
  0.851781684785672       5.582991955232711E-002   1.57211084610147     
   6.88452500359194       0.971999820986697        8.16167326564584     
   6.85468778014934        6.59374249968218        1.77276595141128     
   5.13354726937888       0.958892383021891        2.37072175086651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.204458735599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.555735844552674      -0.862341014879357       0.302532414281389     
 -7.009446823946401E-002  0.133618965138311       0.221126652466365     
 -0.137219744299258       0.566144458451922       7.776870325231243E-002
 -0.133526100793972       0.409641449152324       0.109010494672265     
 -0.183069075952010       6.272174504849339E-002  0.116523003428287     
 -0.993619890842840       0.450503408308466      -0.361300037350385     
 -0.548571126278612        1.22114921834147      -0.537816627477332     
 -7.705617468621341E-002  0.729552132178635      -0.297893543976882     
  0.649302312174691      -0.597560903272259       0.768663887832237     
 -0.764929751404220       0.103966908933724      -0.157717990860713     
 -0.265891682978881      -0.656751948482319       0.203202599435309     
 -0.137364711572370      -0.551269992840622      -0.843630823221450     
 -0.249318756499521      -1.505624525641998E-002  0.347547521010718     
 -0.485631270405341      -0.420340087475668      -0.158809208000899     
 -0.266791869149035      -0.384812329100887      -0.945088681965502     
 -0.656003813918008      -0.811877948002163       0.631855619575772     
  9.130313064104467E-002 -0.685381525024232      -0.712205703573614     
  0.514982832759169       0.510310920791888      -0.346765933157814     
 -0.569418374464471       0.122281667642849      -0.406418573798994     
  0.674384461454248      -9.587847629044374E-002 -0.240015006021824     
 -0.534567784887117       0.222596180885372       0.104613937372870     
  0.118292454053079      -0.988869657708881       0.488557496887022     
 -0.401724173205130       0.201556609930341       0.797191161275928     
 -2.194954666629699E-003 -2.063801558010093E-002 -0.359307749841760     
 -0.715477452844079      -0.165544538947005      -0.770464917760835     
  0.193102427052555      -0.598212530678030       0.529706877686857     
  0.632019351014254       0.734446450962567      -0.328739967923619     
  0.505174721720633       0.725193953070047       0.232776813255478     
  0.855950079199452      -0.644074573466347      -0.723735264126491     
  0.359009535556237       0.400668782133231      -0.138582901537412     
  0.579244085723618       0.873244173846065       0.159372531800202     
 -0.195218359587605       0.369303306453395       4.600956218823982E-002
 -0.340097086019687       0.399498617303197       0.483839548726478     
  0.186220235328173      -0.285765543169444       0.634614260706491     
  0.978135174500698       0.363172697594562       0.880082087861777     
  0.235331253350853       0.535852023140039       0.184166777893495     
  0.440915598435780      -0.266510473300063       1.494844780389795E-002
  0.365936992537773       3.005120391011703E-002 -0.723389071767962     
 -9.681320571691999E-002  -1.09163753639071       0.499443602166079     
  0.964438227073054      -5.156811304105223E-002  0.199834172225229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5271621945762       -19.4151463714874       -18.1623801264843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9587802231279        5.68826238540306       -26.0362892209713     
**************************************************
     Configuration num.    330
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.999846854876038E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16308690496590       0.267071926425801       0.487934598005217     
  5.164960209932572E-002   7.93848666039275      -4.957768218706343E-002
 -3.749941460441819E-002 -4.286894986827252E-002   7.97794448810987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.35296367822844        2.66033524928890        3.84191207932505     
   5.46280138231353        2.62624546896221        4.16836332042124     
   1.33694574977519        6.44696424704192        3.86846294333553     
  0.995289580536304        1.99499330297288        7.90516710184741     
   5.26685648375985        6.69198021308603        4.07631512819667     
   4.99308640661600        2.19818494478832        8.09695693456818     
  0.850905661314515        6.06217161473121        7.89886417305074     
   4.95654713656048        6.10569120141463        8.04736999745952     
   3.03072045402332        4.46122247774731        5.96751400782436     
   7.25162993454076        4.51500130002026        6.26842404753197     
   3.05204548760864       0.432365708734720        5.99216315265226     
   7.22108913226315       0.563201027239623        6.29409603465048     
   3.08844673205543        4.39048748918565        1.92208186541302     
   7.24940969837860        4.57997168933394        2.21334483196849     
   3.12402019943297       0.429270422516715        2.03134973477458     
   7.16370903507396       0.641486639380524        2.18983247256793     
   3.42496313005354        4.11874431799651        4.02505423478490     
   2.71429373999828        2.48596200458089        6.28880147487533     
   1.02603270146169        4.66967480939100        5.48132324432965     
   6.53761296891787        4.78672810560051        4.00675798769787     
   7.59410800108167        2.51651892788500        5.83939985499988     
   5.25263769578088        4.28649596225664        6.36551912651012     
   2.65258113341616       0.542672696956519        3.89433597938548     
   3.40065010949222        6.34773527754114        5.68726658251208     
   1.17276875298210       4.961334322604197E-002   6.34336912352087     
   7.28214153091575       0.218978000000760        4.36227592524588     
   6.86865014517770        6.45035802947772        6.56289622674838     
   4.96687439815125       0.661143325506385        5.70701745319043     
   2.70940089607126        4.83142530936504        7.99739127025314     
   2.67069744711248        2.29045384111781        1.70032515495852     
   1.15612884297321        4.52939239415658        2.27534771558806     
   7.71784327481503        4.19452923482899        8.36212244151400     
   7.56589209065794        2.60867856061558        2.58231566789421     
   4.94000350423844        4.16253945518727        1.45830981732418     
   3.29502922129508       0.135915189933075        7.98287762417771     
   3.39196344032397        6.42582929058919        2.27852840640033     
  0.848424642636507       6.540107672847939E-002   1.53527632011804     
   6.87976975349159       0.979221475357485        8.16016528154591     
   6.83391379394358        6.58715223146624        1.77670614448330     
   5.14226092836886       0.956354344438200        2.35833099786971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.247171278446     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.556185372482028      -0.904938647857573       0.288579561756918     
 -3.509394092773180E-002  0.164211932087456       7.496277483683281E-002
 -0.230311881925398       0.613533936629034       1.641537405632181E-002
 -0.125328762948594       0.299364696760504       0.135175873426411     
 -0.189186881056143       3.357434580197408E-002  2.246818733020503E-002
  -1.21422678374504       0.545827373181199      -0.352846209819062     
 -0.557135501394070        1.17906880341416      -0.513882424249046     
 -3.705093924045438E-002  0.654574782304232      -0.287068767244005     
  0.852758750019881      -0.684000277641845       0.223537707711824     
 -0.546135872202724       6.809682980013845E-002 -0.293898510076603     
 -5.848258328774475E-003 -0.313463810891038       0.167975777009701     
 -0.148151701929119      -0.550261230980197       -1.05116005090842     
  0.175408270656483      -0.187076170566543       0.271504838973741     
 -0.598927436507555      -0.440386793737986       2.174868395690463E-002
 -0.434642024878807      -0.465207362726122      -0.862961571099101     
 -0.664612485467075      -0.439885984553438       0.798284875072897     
 -0.104176458800103      -0.541082102166892      -0.448615177776438     
  0.459755796274665       0.272119972386295      -0.334033667364337     
 -0.592572320569988       1.631069221924957E-002 -0.222639672520676     
  0.902251701372703      -0.371346012454889      -0.300123030476398     
 -0.580447715597885       0.326174780712761       0.204603821431714     
  0.127845337118371      -0.988509654843082       0.575905861031909     
 -0.230189878576648       0.386804751470469       0.744362217218833     
 -0.152503079672322      -0.304307135166435      -0.310642403449659     
 -0.543523964356613      -0.130467414459868      -0.653399390482237     
  0.456606658580412      -0.484057501918263       0.389957429797200     
  0.479580771333961       0.636041376592940       4.047092578071757E-002
 -3.960212393046966E-002  0.845068237650001       0.376375896085368     
  0.721132601724529      -0.594545510321943      -0.808936199423541     
  0.426969282514168       0.232375089820691       3.153904144828175E-002
  0.301370380942385       0.987105947990007       0.220037544279617     
 -0.176041212396154       0.400367074449792      -4.813246245139235E-002
 -0.446560440798466       0.391736339156445       0.369194709578120     
  0.247782788051542      -0.100560681355356       0.621981927938752     
  0.874709505624354       0.349199050837251       0.876496179203747     
  0.216581332027078       0.620098085339782       0.233062756839581     
  0.430755614373049      -0.409162922042403       7.118451842988065E-002
  0.528648829550151      -9.225197225015157E-002 -0.840370471729583     
  7.778241553069931E-002  -1.06800785932085       0.315704328396301     
  0.889341983476362       3.654202966057492E-003  0.218399091213783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8455110408358       -16.3301516406320       -20.2292676770792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2379621570000        6.13293545460876       -24.8605723690202     
**************************************************
     Configuration num.    331
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.012712395150843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16393172473065       0.273480345239224       0.475640456623617     
  5.166977701489679E-002   7.93945119366003      -5.256285076828333E-002
 -3.748191266628789E-002 -4.284894183037641E-002   7.97422097689345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.36553337350498        2.66789273276921        3.83753234695130     
   5.47277007648143        2.62956041559215        4.17033099513890     
   1.33635758131894        6.45138534567158        3.86008792186076     
  0.993777322980771        2.01361904464534        7.89188079818437     
   5.26973122914289        6.70118315298313        4.07451337702134     
   5.00587621094222        2.20375210628747        8.08052444227699     
  0.846740275173885        6.07317694202719        7.88581885758122     
   4.95533820077328        6.11492098089335        8.03878906534792     
   3.02330303695267        4.47671847068119        5.98599568859552     
   7.23649224842493        4.52925876656602        6.24532981253982     
   3.04909874048543       0.415186539295910        5.98268632372860     
   7.21456324717638       0.559848678582034        6.28000143406475     
   3.07797855868477        4.40483580310621        1.92533221953052     
   7.25154449771296        4.58077733445938        2.20158900547001     
   3.14208404084574       0.445214312899189        2.01438290921148     
   7.16214417797565       0.622076800553264        2.17212934123913     
   3.44889814332962        4.10234357346408        3.97736345606338     
   2.73293537434578        2.51925759388242        6.27126849534432     
   1.01684270877576        4.69249876591353        5.44966791306913     
   6.52771539552868        4.80438004690451        3.98425044191836     
   7.58378417954312        2.52942432674605        5.81659727927360     
   5.24950096251389        4.29167979838504        6.34385869320970     
   2.61932733316297       0.519469914599409        3.89973331187264     
   3.40973054578628        6.36550022445738        5.68727777023051     
   1.14998570715019       4.257908344352179E-002   6.31416076665593     
   7.30919158850421        8.14044741876572        4.30177801023153     
   6.88370533998560        6.47408090120436        6.49459937277745     
   5.00246052116728       0.658464012176964        5.69304361503217     
   2.72331982831389        4.84308001862583        7.99610064461680     
   2.66579810526640        2.30444879681845        1.67018862550527     
   1.17728943475203        4.54621595087038        2.26553241308178     
   7.70890272571445        4.20957865721526        8.34434440741691     
   7.58490478457377        2.61845171250368        2.59463334884698     
   4.92629140420733        4.14260091834183        1.44501809374387     
   3.33822604802719       0.158654897420117        7.96718529481042     
   3.40380718912525        6.44535606619776        2.24071092491974     
  0.852577340415000       7.108171726174578E-002   1.49695820337590     
   6.88108529011640       0.982718102350013        8.14795355656307     
   6.81285755744498        6.56242066550973        1.78573336216175     
   5.16646677873568       0.953711293097351        2.34898114232793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.359552255977     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.575342958049145      -0.882145728140893       0.270326458987420     
 -1.257095059276005E-002  0.215026765042745      -6.454077210466286E-002
 -0.358485954877516       0.638019058512829      -3.704491029098309E-002
 -0.121299617979752       0.205230545304775       0.134756546969512     
 -0.172490982634673      -4.669710554089582E-002 -9.933398077666791E-002
  -1.35206975197520       0.654896397762676      -0.354026871277646     
 -0.505172215709885        1.02481161117935      -0.476104848457002     
  1.993888064941603E-002  0.521453925199874      -0.214722225978587     
  0.954303603016761      -0.758047765784874      -0.257408674363296     
 -0.349416615993440       6.755346320458502E-002 -0.402394660117368     
  0.146747289058044       4.701246060388182E-002  0.154438799096179     
 -0.149617183373013      -0.473093783454272       -1.18511391920304     
  0.668018002422541      -0.287571275898936       0.137388209381150     
 -0.676987063797602      -0.430011784172733       0.174755450885091     
 -0.557644608550054      -0.492664826541091      -0.635982814772758     
 -0.557477632829134      -0.126289612965254       0.861873188979996     
 -0.309340341762269      -0.359260882802018      -0.169699619834763     
  0.299738465432808       9.005454390056700E-003 -0.262028336459053     
 -0.453981248630092      -0.152228358331461      -3.164740740658212E-002
   1.00208801625774      -0.545894292608549      -0.229940730011122     
 -0.531756038333716       0.329570757827452       0.264019518249836     
  0.138405734284199      -0.877166032296046       0.621055484821210     
  8.279966408697517E-003  0.583309145950263       0.522984960134346     
 -0.229689457916489      -0.569247749474453      -0.256088020271686     
 -0.272463661267684      -4.087431220257084E-002 -0.462840373539266     
  0.686118331132142      -0.320114517690037       0.202030188806483     
  0.267158231822426       0.407910572422298       0.394470579082489     
 -0.464712185296844       0.883131693972949       0.481149835480684     
  0.480718522227287      -0.456051174836343      -0.798547465518427     
  0.421669667028576       4.341776359004477E-002  0.163329258824276     
 -3.083837422300271E-002  0.957958625049640       0.252114873886546     
 -0.109539089596533       0.370999581682616      -0.150413014209395     
 -0.453313299707608       0.340467688742789       0.213607812035413     
  0.313683493926869       8.394594466560497E-002  0.572699697272808     
  0.687981645912218       0.326269804191537       0.723233942798514     
  0.226624191833501       0.603000056060803       0.276172112747589     
  0.314129162106162      -0.473951607465962       0.137796062365180     
  0.651439866582052      -0.205246453384638      -0.815683459724625     
  0.239447331064254      -0.869118216698671       0.106380972816620     
  0.687404820906750       3.657328723087591E-003  0.231659012550294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6145946549193       -12.4477283521481       -21.0331123158592     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.1067220694969        6.84560461074164       -24.2164916157655     
**************************************************
     Configuration num.    332
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.012712395150843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16449385293020       0.279376751702889       0.461261633227397     
  5.168221895707709E-002   7.94017006694634      -5.423161070290847E-002
 -3.745787283249612E-002 -4.282145973657667E-002   7.96910653813451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.37698229339942        2.67277845244427        3.83408497625567     
   5.48170813645865        2.63315460146695        4.17084298158721     
   1.33518301425504        6.45532142578486        3.85188348603991     
  0.991868686838301        2.03174665957929        7.87741713208800     
   5.27253011287177        6.71053108957853        4.07075909238288     
   5.01530961573366        2.20946028208140        8.06076600390701     
  0.841087262667589        6.08564643498978        7.87080745199830     
   4.95369015412106        6.12529523800815        8.02794690769338     
   3.02084389845756        4.48872671256284        6.00223537864635     
   7.21911875878451        4.54229812906852        6.21805586389938     
   3.04626077548149       0.397017118779470        5.97246092334598     
   7.20825338100110       0.554433041923677        6.25855404696381     
   3.06928139815185        4.41744957623343        1.92856704929490     
   7.25024395120616        4.57772654672621        2.18911507724917     
   3.15854105511841       0.459960805631109        1.99275209883280     
   7.15755210850940       0.601259066021596        2.15612423855341     
   3.46761444884294        4.08224587961425        3.92320440562746     
   2.75769336610446        2.55062275677859        6.25253676507160     
  0.999201913060498        4.71187643573719        5.41935724164273     
   6.53273493775410        4.81470651077361        3.95736716252704     
   7.56443993275256        2.55266825497557        5.79573093987188     
   5.24889586468692        4.28357860001429        6.32982924159532     
   2.58684672222259       0.505920922419241        3.91139671164192     
   3.41578420817061        6.37139180706466        5.68473636775290     
   1.12491917594745       3.525909325479439E-002   6.27785392841580     
   7.29737068487238        8.11684124287202        4.28427209966129     
   6.90186335412203        6.49997187388642        6.43147603866306     
   5.03058170730241       0.669107719441218        5.68423410487071     
   2.74085456077624        4.84671234563755        7.97950336224384     
   2.66823264396888        2.32097257672569        1.64561790148554     
   1.19657519400805        4.58014245595743        2.25790798277364     
   7.69800811107104        4.23052487018954        8.32762711021702     
   7.59356146149830        2.63241787749723        2.60472004662192     
   4.91904954340485        4.12135774749583        1.43885449657343     
   3.39071284143625       0.182857871234694        7.96077129931575     
   3.41797649349795        6.46803675861429        2.20463232801416     
  0.860704709408593       6.929932856909737E-002   1.45486133953116     
   6.88999498753242       0.986525564211344        8.12413541077707     
   6.79449472632761        6.52295649750913        1.79570616228367     
   5.20363189243953       0.951536616418954        2.34195302742845     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.483523191062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.631434860755265      -0.793002032957766       0.248438293472248     
  8.016895130240545E-003  0.287273698928435      -0.211790581755629     
 -0.505017440709352       0.638097233674599      -7.669104807942452E-002
 -0.147156917345950       0.152190243696447       0.128322343476899     
 -0.102788616871877      -0.190362928334226      -0.221974562356969     
  -1.38458632683532       0.775982733294948      -0.359685230942420     
 -0.449699354695406       0.788044859616834      -0.447071743418247     
  9.801906280287995E-002  0.331940194985431      -9.759270514559569E-002
  0.952315027779665      -0.832722984386555      -0.638630384216438     
 -0.139766885159086       7.758944242932765E-002 -0.465361190326840     
  0.206654792910770       0.409617287377694       0.151436933710640     
 -0.129206653948573      -0.327508942461142       -1.25600401458821     
   1.17738742775833      -0.340062602665324      -9.516146770425851E-002
 -0.704350251575148      -0.400720495100811       0.271145559561803     
 -0.659245988097075      -0.480180595851128      -0.314033345408081     
 -0.304107952135542       0.106707071850321       0.807458066997076     
 -0.474414430040360      -0.180132732346896       0.134268190417934     
  9.038703610158225E-002 -0.221023331259059      -0.174894345753793     
 -0.232662006073490      -0.336793512024318       0.145798017625747     
  0.908743248107945      -0.576375012255675       2.675172645168930E-003
 -0.416987881383093       0.208078148228944       0.276844861213238     
  0.130534886153287      -0.689312283121999       0.601801577491700     
  0.291120350902131       0.735602065630717       0.195787228373594     
 -0.225247457917695      -0.711710317770414      -0.214385368316380     
  7.515196716801599E-003  5.971288723367345E-002 -0.241483928279266     
  0.829537838844710      -0.115073531702542       3.769167883089179E-002
  2.111827340705443E-002  0.128587827958569       0.691843376466030     
 -0.708946768308487       0.797466974382969       0.503359577187634     
  0.234857012100031      -0.291068054072562      -0.643978517562205     
  0.338664657566189      -0.130176139370564       0.223774383003768     
 -0.332876352543806       0.797661333013906       0.246747321953284     
  8.665695910423285E-003  0.266239291058491      -0.301957553489527     
 -0.355041124976201       0.222011781976809       5.761378286313504E-002
  0.319167451525372       0.271835758292126       0.509257683425192     
  0.456593019324558       0.282360358497345       0.495878453051742     
  0.256104243261054       0.506994552694198       0.320574616191865     
  0.141719356316526      -0.431465551987080       0.244099975087332     
  0.706078973930351      -0.309172453719799      -0.663858182147307     
  0.331429581893361      -0.478670030233419      -0.108829409664374     
  0.358659277342649      -4.720139342878921E-002  0.241658558738315     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9752223462573       -7.26608164393635       -19.7482316259780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.6176630249985        7.73363113586370       -23.9605813200181     
**************************************************
     Configuration num.    333
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.012712395150843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08439678435298       0.205510098702559      -8.739606740961087E-002
  5.166018175957285E-002   7.98195466801595       8.500084465298686E-003
 -3.721912264485192E-002 -4.254852294702057E-002   7.91831279202479     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.34293683268310        2.81278161235853        3.87123859207973     
   5.58044906535849        2.79197530112312        3.71005491241331     
   1.44322792180151        6.68010131495190        3.74870560504784     
   1.09751997118711        2.26867993922188        7.79996591348215     
   5.58104381042843        6.93289546528618        3.74005828325446     
   4.97929461426239        2.47770755504253        7.76383666527377     
  0.935853084018106        6.39691045461543        7.70403422837118     
   5.04667252170857        6.44120550988171        7.70002999869318     
   3.35946822545584        4.60413348805709        5.66217885075332     
   7.30391661285115        4.70415463484809        5.72060590508794     
   3.13947097894528       0.504419492686109        5.83773589731321     
   7.32301437222342       0.796651002759516        5.70198772070788     
   3.33904775039685        4.73204335963812        1.85808075373080     
   7.41517556297209        4.76441648978224        1.80109610574392     
   3.28425045129632       0.650287275098393        1.84930752642019     
   7.23939891622835       0.742362110958078        1.72412679594053     
   3.54226981527775        4.15505969364101        3.79991600024094     
   2.95405333779669        2.38523147609863        6.12486466831779     
   1.38911189018989        4.95107165112601        5.28173665373092     
   6.94089294423627        5.14440191357274        3.77233182838701     
   7.60594876195509        2.80048692282954        5.27386814758247     
   5.29800261338499        4.29872620037156        6.06319147961479     
   2.54522820976049       0.711006387048167        3.81196287540230     
   3.66659049650618        6.71654716499952        5.32725852280282     
   1.02170274543596       0.298367909714693        6.24472991410553     
   7.49145537641263       0.429297488032445        3.62878853813842     
   6.98783198457034        6.69211932356957        6.04074569271197     
   5.44219133663072       0.949450052053410        5.23491993566628     
   3.11019893856561        5.05978162171734        7.59868859105658     
   3.01761319037643        2.59451955747073        1.38031431476296     
   1.39925345603106        4.99684001634138        2.10584948402061     
   7.85185743591893        4.36371805597933        7.65074975377723     
   7.64183699615556        2.88671139884574        2.15043739810393     
   5.27737744001619        4.29210581880684        1.43979879793563     
   3.74420766079982       0.373735241091374        7.79747993137995     
   3.72202135715886        6.67637866312453        2.03507790869496     
  0.991170681123906       0.169124897109579        1.42297797858851     
   7.04747939456698        1.20542865396487        7.74269911855998     
   6.89855088139477        6.58635122137239        1.43923587726890     
   5.39651212692845        1.07390436951741        2.08409856693565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.674893101132     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.630465482599929      -0.195896213280782      -0.379796297143409     
  1.395859635773497E-002  0.557886876233962       0.221298030679904     
 -0.429042155316584       0.499154466051781      -0.119793240149823     
  6.319377242530354E-002  0.180594127689469       0.190023997135445     
 -0.915940934585436       0.385995425292306       0.201994821255527     
  0.317588291674987       0.603785110246593      -0.483619619262264     
  0.249318744826007      -0.723901716719480       0.376038493514443     
  0.971148567623544      -0.758138334617214      -8.096080175769284E-002
 -0.284840355154856       0.225000209845363       0.816437572109684     
  5.656396072811137E-003  0.500637084309218       5.453166524288601E-002
  0.654457695490432       0.756890185308634       -1.02217822475782     
  -1.64726578305644      -0.485373524100668      -0.205997431183688     
  0.265306807087935       -1.17170703417720      -0.890588784194942     
 -0.995572295148942      -0.124452705221996      -0.573946388971541     
 -0.271711034188393      -0.236926009814566      -0.159070116356049     
  0.679213782633210       6.837950860366096E-002 -0.344720656132972     
  0.189168752889298      -0.168323903962849      -0.314364747221344     
 -0.366831935971675       0.490205338774983      -4.350376210159924E-002
  0.163422325610493      -0.757693407724378       0.765809671228187     
  0.790251186982460       -1.24649119816535      -0.113269370089081     
  0.202897793017835       0.504287700697097       0.264432597515882     
 -0.832170935810655      -2.587463767521034E-002 -0.160372625997475     
  0.965989939959985        1.01204037218807      -0.296670899419082     
 -0.164841719653299      -0.200919134542043       0.426369550635095     
   1.17092541601673      -0.225244938072361      -0.320413116433123     
  0.720124915944401      -0.309327248546253       0.478136133801181     
  0.335289459306330      -0.739424610235534       0.318122827596527     
 -0.254954854811529       0.306123251118213       0.672673847920312     
 -0.595603998445754      -0.151688828468808       0.258812975762227     
 -0.367739780406118      -0.522686781276115       0.786787095131746     
  0.160261928359764      -0.428458897736719      -0.185893004492302     
 -0.367871431050638       0.823172630070086      -5.436291673866064E-002
  0.432120940821546       0.194751270641322       0.102295194206381     
 -0.577166511524027       0.391516618332623       0.425109409078356     
 -0.859308905978246      -2.960798925686688E-004 -0.496240615759744     
 -0.260933956058291       0.784343948481554       0.439575460608792     
   1.05448698691152       0.227480076424716       2.751720256943731E-002
 -0.642672746328913      -0.107756900115268      -0.303326320515574     
  0.493698767852373       0.129457586167357      -0.312851591021212     
 -0.741886680653886      -0.102041859284945       2.483140130090249E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.34095871203185        25.6390544013917       -10.0257318964636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.68966400813446        3.58416598407688        8.00657817019763     
**************************************************
     Configuration num.    334
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.012712395150843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08061062744026       0.200891113697868      -0.115476565425162     
  5.166610244691427E-002   7.97706345127940       4.407374085907481E-004
 -3.722525662363910E-002 -4.255553524924868E-002   7.91961778685606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32749293796126        2.80700651269336        3.85686921305825     
   5.57409515848852        2.78703406728876        3.69241612776960     
   1.44716714916611        6.67454100067217        3.73923576494593     
   1.08154782317424        2.26543331376432        7.79979971432437     
   5.59834920504022        6.92832133830928        3.71015800482880     
   4.96686933887685        2.46480258844119        7.74792083576622     
  0.938904560643421        6.37608688574459        7.70774261107425     
   5.06086458427186        6.44734545477178        7.67856751418133     
   3.35249047301585        4.59799357019361        5.63870959623011     
   7.30989910294289        4.71801347296037        5.70174742898451     
   3.14089885975310       0.521118810391104        5.83762308426198     
   7.32740748850784       0.799113786239143        5.66378055630066     
   3.34257866442897        4.74059891680139        1.83342505266979     
   7.41462242575240        4.76249237842731        1.76581209580235     
   3.30075194171838       0.660287483206140        1.84970225013277     
   7.23747136459951       0.725285939793170        1.70376088904543     
   3.53773964990968        4.17013839701365        3.75730490087466     
   2.94737600248942        2.38208819202666        6.10833900516310     
   1.40276527463762        4.92981515586624        5.28879186193663     
   6.95992477234117        5.09921341176305        3.75784479642344     
   7.59039780036152        2.79186995947814        5.22801221736839     
   5.27955360520783        4.30274254942983        6.04180487484784     
   2.54577657740422       0.690365737544385        3.82119123995176     
   3.64898294559403        6.69090135577871        5.31046533884733     
   1.01156292408314       0.318006651797067        6.29753930203423     
   7.49188417962408       0.450273517483452        3.61318575157831     
   7.01455085585961        6.64683224740538        6.00978714674522     
   5.47701339635212       0.980017884811861        5.24767063191285     
   3.10722893519001        5.05685212674953        7.57973081119992     
   3.06955868206515        2.56994957661407        1.37287667188134     
   1.36450500200188        4.96939530943530        2.10119718798877     
   7.86275453960425        4.37047893235817        7.59558577477782     
   7.63620083408630        2.92369472618601        2.09567854808532     
   5.27636241592597        4.29333813551259        1.41762656146031     
   3.72703005382436       0.386985974594584        7.76665183335458     
   3.71709787282783        6.69109262462803        2.02216482906290     
   1.03884178815797       0.171161281571715        1.42521663080130     
   7.03176359422971        1.21656157231828        7.70287692198040     
   6.87869558769036        6.58844709725924        1.40606556359355     
   5.40807964803609        1.08586971186546        2.08764998525523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.667340715750     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.685929540277148      -0.121605946081848      -0.256851758717090     
  1.346471209607183E-002  0.874903827271555       0.342933502777510     
 -0.260271800838360       0.301334737430261      -3.167989759742074E-003
  0.314657872381308       0.158083077967978       0.240518182250045     
  -1.02892255884510       0.104692941831538       0.432109863191497     
  0.431214817279324       0.841605664407155      -0.648023883501155     
  0.520055218714790      -0.481947592847776       0.237835346840600     
  0.585247959348227      -0.819768590962863      -0.280225421077668     
 -0.160658336421208       0.253370506262607       0.831221430492395     
 -7.984215399222394E-002 -0.121541118918535      -0.232547530857689     
  0.497141650710414       0.167927333621614       -1.21363434838474     
  -1.44255472766520      -0.362792852502495       0.183667786611386     
  0.183422754257673       -1.29045813225157      -0.861950541668935     
  -1.16280279284651       9.494923675256998E-003 -0.539325678929812     
 -0.401241567202533      -0.371920178799092      -0.278057475019880     
   1.04363118647059       0.276777994693927      -0.636836107943161     
  0.157167690793940      -0.216862810601813      -0.205816754823822     
 -0.357764544436721       0.710549536881431      -5.724153645128971E-002
  7.645215036122163E-002 -0.633688874748271       0.554132588945439     
  0.502299123772238      -0.723312905380927      -0.228277127904085     
  0.360751401336678       0.690068580027607       0.345827647985705     
 -0.687757180130033      -3.147190608662757E-002 -0.146925400605859     
  0.949814148432301        1.21724485001436      -0.224852068928171     
  1.760404786875446E-002  0.237490699403810       0.391656087176971     
   1.26425148209863      -0.360816539522141      -0.557641843196205     
  0.794352144024854      -0.449978827257611       0.276313572478831     
  0.162677494849457      -0.261952992207268       0.296880904550234     
 -0.666043435747674      -4.534328943279658E-002  0.419995360286680     
 -0.546572981634169      -0.113537423712034       0.565265824382336     
 -0.701062632041465      -0.335761479440261       0.778625410944911     
  0.470478766184923      -0.262303261284791      -0.227177393822332     
 -0.472290347114822       0.791723207296943       8.680812122543083E-002
  0.475320280696270      -0.388190376064193       0.131442127827021     
 -0.474987486955380       0.521924241304636       0.410027697820366     
 -0.611954031221417      -0.260394600414333      -0.313976404963806     
 -0.144036670701847       0.717978226031613       0.423653144438826     
  0.400086635057140       0.310057329597337       0.163121642986443     
 -0.550625634546332      -0.306690324605550       0.122051660601208     
  0.606261274763796       0.136449975812872      -0.155403316247702     
 -0.782689494383135      -0.366128701164188      -0.158479624964652     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.81915267578619        31.4356640295747       -9.46395747324765     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.60031100521011        5.23115666380589        10.6454583601290     
**************************************************
     Configuration num.    335
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.012712395150843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07776566233582       0.195944012678456      -0.141552463353844     
  5.167898678175276E-002   7.97371093122215      -6.975039352000646E-003
 -3.723108655501604E-002 -4.256219996757976E-002   7.92085809605392     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.31417970282231        2.80093983293975        3.84328824069016     
   5.56848648739653        2.78301279377557        3.67658422418557     
   1.45005418192992        6.67013647959894        3.73017908010639     
   1.06587570938819        2.26299222117657        7.80143408305276     
   5.61444743041487        6.92526332268451        3.68234222562840     
   4.95595197470427        2.45346568666238        7.73195241462375     
  0.943350819156574        6.35510909462288        7.71244043283678     
   5.07696266148555        6.45168234429033        7.65870986188517     
   3.34615365121531        4.59380042816293        5.62014372683252     
   7.31612764489409        4.73148008424889        5.68298250358116     
   3.14460101136835       0.537441283170580        5.83414818609569     
   7.32628594026326       0.800818841280494        5.62929419993770     
   3.34619933197961        4.74370482670783        1.80651523129677     
   7.41164823754378        4.76018950351520        1.73009773837439     
   3.31526414045694       0.668701136862510        1.85090414042601     
   7.24087007051648       0.709669140700834        1.68240113924026     
   3.53694899021736        4.18468240089496        3.71884871104703     
   2.93821535701204        2.38820578250582        6.09532802307040     
   1.41891994893958        4.90008099944392        5.30302251575659     
   6.98572519292186        5.04172979568616        3.74571313507913     
   7.57852511550927        2.79270598258026        5.18887714345081     
   5.25355309664712        4.30762333882082        6.02015218747484     
   2.55833025279369       0.687054535260987        3.83217061196383     
   3.63234848832527        6.66793977886562        5.30073193751814     
   1.01939122302306       0.332687330493635        6.34008035070477     
   7.50653869711882       0.464675315378776        3.60208966817019     
   7.04322460330863        6.60270984310471        5.98329503331718     
   5.50330736083645        1.00972145114742        5.26641024176291     
   3.09781171950787        5.05253276677679        7.56760228755727     
   3.10742754524224        2.54360112466839        1.37754670802132     
   1.33459838758503        4.94037015215197        2.09593038435843     
   7.86437004981508        4.39025037069512        7.54054233219850     
   7.63850708763476        2.95407235905226        2.04570648237897     
   5.27512827422990        4.30122538877955        1.40202534561342     
   3.70087847440380       0.396254458735918        7.73261189604969     
   3.70974543803738        6.71657047393854        2.01498550313335     
   1.09182258772211       0.175679100875659        1.42844106446360     
   7.00738858973701        1.22253391764812        7.66783883156963     
   6.86767456341274        6.60006674031038        1.37184562762603     
   5.40965817117295        1.09402469841464        2.08989120468180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.600664205238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.741159509981024      -2.008692402579324E-002 -0.117685969933873     
 -1.184649871817399E-002   1.18841481356688       0.449549486326798     
  1.147158655829563E-002  0.139968954619923       0.138383331183676     
  0.510868216529168       0.179662994417166       0.218577827474410     
  -1.10663381455274      -0.229262052272783       0.581191133386820     
  0.429990956630175        1.03575582773717      -0.756447970092038     
  0.802978204122522      -0.211920140946253       8.988935762478442E-002
  0.159563950826653      -0.829456210299892      -0.457383867996343     
 -9.025872360168603E-002  0.217560698148707       0.805267785025863     
 -0.127559055340832      -0.848260434405036      -0.543249668740246     
  0.294845751611222      -0.235236129127276       -1.36949741161036     
 -0.838583873493076      -0.245328868718611       0.632464522330146     
  0.100403188006136       -1.28331959036807      -0.765247684251607     
  -1.28920322795965       0.195150471057338      -0.484513213811782     
 -0.530701571233852      -0.482135122215139      -0.366238738534861     
   1.18089990201659       0.483584543691621      -0.766162512752101     
  0.127379446997966      -0.218348351573177      -0.178638266257695     
 -0.304494127500668       0.820649884801738      -4.867875144878565E-002
 -4.801431900690134E-002 -0.403114966453695       0.275792187506273     
  0.155952529484600      -7.902480970004226E-002 -0.366567950924508     
  0.461908901561583       0.671438818397888       0.445638638134316     
 -0.452159175600449      -3.876588018174766E-002 -9.336722991632417E-002
  0.865425741699765        1.20464556970555      -0.182088586339007     
  0.191042441740387       0.589092010163933       0.304321126925160     
  0.951433357374418      -0.443590003464963      -0.782316314093442     
  0.722673695359032      -0.559570217321899       3.502973314588168E-002
 -6.343576658557769E-002  0.394597867599599       0.254517735937015     
  -1.05860286442419      -0.349688084297116       0.134261086152189     
 -0.436447851631054      -6.942992122984983E-002  0.903029551580792     
 -0.925968478243179      -0.106458526405580       0.694665458033524     
  0.723350790359039      -4.650954582478596E-002 -0.241686022744848     
 -0.507221165211525       0.585196000486168       0.321318984080704     
  0.433791291764518      -0.966263600115598       9.164233854828380E-002
 -0.354792871597070       0.578568410275838       0.335041875126393     
 -0.285884438086420      -0.471012268686157      -6.444692368056301E-002
  5.850156178378316E-003  0.495814533581605       0.418085997070572     
 -0.197595437117571       0.374597785092255       0.279246746732686     
 -0.351556273905962      -0.471613829941811       0.452655136764285     
  0.690668524341661       6.105830534883325E-002  4.540361461778360E-002
 -0.603033307577710      -0.618020464855983      -0.313913884919358     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.55351907248868        36.1530238790975       -8.62994556920260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.20097268348618        7.11256722096451        13.3097275790508     
**************************************************
     Configuration num.    336
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.000743577106823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01910366601439       0.171730279955473      -0.379498427008668     
  5.221987246566764E-002   7.98027385256318      -0.113794965923918     
 -3.714834108921819E-002 -4.246760619155866E-002   7.90325412170170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.38778215703633        2.81149814490136        3.63932188362609     
   5.39094885398577        2.86456262828625        3.57946987325452     
   1.65113994690210        6.72577153920098        3.63245663879857     
   1.01383758329121        2.28836905034394        7.73552113781839     
   5.53945294729131        6.91103019469620        3.51824477590613     
   4.94399612518636        2.55478868357258        7.45984425517371     
   1.25638270496066        6.33503819936404        7.72633310078387     
   5.33269600679558        6.46093910768210        7.33643483421323     
   3.25607888074997        4.67010605229904        5.64631799273120     
   7.26911303791780        4.63304353982791        5.38242731596038     
   3.29360569619453       0.678646242456888        5.64663623821009     
   7.32283702691327       0.606977595906208        5.48713474855689     
   3.30895823951523        4.60827513448449        1.69261214228972     
   7.28981202629444        4.63332994453923        1.42269941258457     
   3.32706456973926       0.616084644015996        1.63263728108658     
   7.25183108119921       0.688580116759293        1.60036658520692     
   3.25036106798870        4.18074261422143        3.78103712141293     
   2.81862310181075        2.49160492955015        5.99954515250221     
   1.43396398407004        5.02021826038754        5.41101987962203     
   6.83863701950109        4.82596214704766        3.44049584718623     
   7.74968634389474        2.88852982948267        5.04305232807243     
   5.13917645927024        4.22718216225525        5.72799310520301     
   2.95635810052035       0.910404852415961        3.82302647404955     
   3.74640648078664        6.89267314843029        5.02318482844988     
   1.11202295850176       0.145742581467461        6.25118776520619     
   7.49864194228939       0.312623272651503        3.54077242162162     
   6.82521619091521        6.51624830405677        5.58178066713701     
   5.44938537940345       0.984447743802117        5.19683221021655     
   3.19637561631557        5.04806302509378        7.56263408394270     
   3.08377568012572        2.65278889164557        1.26925224701152     
   1.32576381388130        4.67327805812007        2.05166214707235     
   7.67873221757393        4.54540328612939        7.32916475131673     
   7.56768192891796        2.57475308352899        1.77903078585801     
   5.30864350563334        4.33838604310337        1.28504783129894     
   3.84266191513998       0.350409743141120        7.42154053404251     
   3.55768984670333        6.55960775353911        1.96868315813368     
   1.43057276556576       0.268160521289419        1.32273992129049     
   7.06791146047279        1.07204801569852      -0.345849554317156     
   7.07945375657906        6.66111122642793        1.05027292471758     
   5.10777467371543       0.962163291993957        2.00861194171052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.036052134208     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.005748972329237E-002 -0.724835166024406        1.49667499890181     
 -4.440636903533249E-002 -0.576369021459570      -5.463633633816739E-003
  2.762262745874219E-002 -0.124822034170967       0.621556475990592     
  0.343915873781717       1.206578372869405E-002 -0.484221819335335     
 -0.618126780013330      -0.207444798757426      -0.483629998347767     
  0.453129121416227      -0.376526339403503       0.343003766232360     
 -0.847363248678840      -3.301622936088555E-002 -0.634738114358513     
 -0.537026025742068      -3.547670342820446E-002  0.322650901016997     
 -8.693378560252152E-003 -0.534488510998118      -0.349162737183057     
  0.477885949056941        1.13032123672140      -0.190177188397552     
 -0.153057427972335      -7.207534336179888E-002 -0.345681564273294     
 -0.839840988528957       0.732670443864026       0.548574971717849     
  0.585873543872270      -0.114404884936850      -0.471616569337063     
 -0.118022685051057       0.257481640040381       0.369616526740996     
 -0.457533262897600      -1.208833676451401E-002  0.229354735136525     
  1.699559570665050E-002 -0.401086612943597       -1.07404275131629     
   1.52025970508618       0.318291210994895       -1.17550425954632     
  0.194849047361171       0.283178714698161       0.699195274048815     
 -0.815944474178046       0.633585943955409      -9.010940510213825E-003
  0.343199734147548       0.104521802121614      -7.031653947950317E-002
 -0.195322648622322       -1.40101335684114       0.392445238300429     
  0.318576135648858       1.649056697565775E-002  0.390950855894214     
  -1.10791878350444       0.460917646693861       -1.71843786762207     
 -0.394139976696902       -1.89088384535819       0.608227255052760     
  0.732361121337380       1.850324024405752E-002 -0.416052227922074     
  0.850792264310829      -0.174565453117948      -0.853190090806850     
  0.446717542327053       0.175928921036373       0.236772576514207     
  0.146302876591779       0.660191755030852      -3.971349298781448E-003
  0.143014231737707      -5.149028335214351E-002 -0.232298245177004     
 -0.251595508008031       9.199705082438456E-002  0.198226227602739     
 -0.971842597694995       0.751247355168195      -0.334796468566479     
 -0.187852588516082      -0.652878491388341      -2.882386472443740E-002
 -0.123620360309250       0.361628935836738      -3.532831940258167E-002
  0.366563729436387       1.981909459016958E-002 -6.179569357481753E-002
 -0.238256769280623       4.358896387912357E-002   1.51112852419284     
 -0.250125015902550      -0.157296139288659       6.591471498790229E-002
  0.228571666906769       0.509036208735880       0.917237715014284     
 -0.529068837866381       7.845856054290336E-002 -0.745172450782183     
  0.293164130592732        1.03765745463722       0.823137844627681     
   1.17568976044182      -0.149970001201734      -6.352191667448899E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.7391500434477        21.4301633623374        17.0974734234935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.56134293065403        7.73368474483219        32.0199587489095     
**************************************************
     Configuration num.    337
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.000743577106823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01844392788138       0.169823758952690      -0.375597444714122     
  5.223216359251379E-002   7.98303827808965      -0.112591620396573     
 -3.715959405263148E-002 -4.248047046501819E-002   7.90564817287128     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.40112982514232        2.81519561568583        3.64970714333757     
   5.38481450497162        2.85421504376855        3.58310175867583     
   1.65822930884486        6.72946895781641        3.64142019016397     
   1.02307947700570        2.28869853543022        7.72779003340849     
   5.52235009320043        6.91174478108858        3.52329955428141     
   4.95718227622142        2.56485215249451        7.46904550670194     
   1.26583511521127        6.35427669188451        7.72954730536660     
   5.34058295485369        6.45979391936345        7.34264845124819     
   3.25419241521705        4.67280784401330        5.64690236116768     
   7.27386356737645        4.63275192050280        5.39644662571752     
   3.28815471995145       0.672805036287607        5.66047270533023     
   7.34276048221718       0.604640763976277        5.48355644469114     
   3.31329619658095        4.60961824690149        1.68424978771705     
   7.29233714281108        4.62374494323843        1.44177732596869     
   3.32412400501408       0.619827487557698        1.61015787457357     
   7.23031205140730       0.686978810154448        1.59795406638859     
   3.24004532242641        4.18974104031172        3.78410787985745     
   2.81313721228039        2.47026454492440        5.99943734418137     
   1.41455925961447        5.04384796406708        5.42460436558744     
   6.81447189298092        4.84930262946675        3.47558080104778     
   7.77669833567402        2.83993565024422        5.03505351333728     
   5.15497589983742        4.20389337450971        5.73452238833894     
   2.91101253364554       0.858317950661866        3.81627736505170     
   3.77102597226445        6.90260977725935        5.00642508577550     
   1.09754424370233       0.142018619037506        6.25883693595817     
   7.51565626768857       0.272027750594772        3.55427284701478     
   6.83959859710074        6.53281575735850        5.58925434730696     
   5.46466015823841       0.984644694864293        5.21459843371039     
   3.20146605337307        5.03921235594093        7.57313179171391     
   3.09937496836563        2.68722414587741        1.29757860579826     
   1.31161525946548        4.66768731309426        2.04487327731356     
   7.71071105467390        4.54011822972969        7.33241312138561     
   7.54528673819485        2.54962874249339        1.77032726314200     
   5.32441964931050        4.33205954350770        1.33384911574682     
   3.86344621181995       0.333715441361307        7.45180293720510     
   3.58310501738154        6.54634940093507        1.94524050030375     
   1.40728269001372       0.294349172928412        1.33666901352326     
   7.03456692258650        1.06720484237164        7.55082679231877     
   7.03608070243802        6.65264267841874        1.08634550284257     
   5.16644170792978       0.933490710028789        2.03019350365354     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.102714674409     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.288024822519122      -0.945420976557570        1.23850814684904     
  0.158859680775069      -0.498112723585435       5.534778170538605E-002
 -0.162330219423997      -0.126045745370735       0.469465698664829     
  0.181591741263101       0.135937827139199      -0.380202701791671     
 -0.188291301188796      -0.169399086391171      -0.588324270501958     
  0.537370019556368      -0.471884689072912       0.300851190825304     
 -0.936817677960736      -0.223747022501866      -0.536502681376132     
 -0.420181413481244      -5.973350956105266E-002  0.329608756400591     
 -3.856617562620145E-003 -0.503532886643664      -0.216288399832489     
  0.601027448477732       0.734805574362287      -0.364788741299537     
  2.748020069013519E-002 -0.262565085231616      -0.521452241249055     
  -1.43789592886258       0.863868627373392       0.469596951564066     
  0.546502463676128       7.261230658088182E-002 -0.323860159753384     
 -0.112867833389184       0.310596954236071       0.386825268392118     
  9.726018849265743E-002 -7.249458742801546E-002  0.593158408776407     
  0.188570946503239      -0.568041942767128      -0.869741377096362     
   1.54216391272590       0.364929014910448       -1.14054660641044     
  0.230829765084910       0.509331232346298       0.685855923564884     
 -0.377327601277624       0.466949253033543       2.316507880022160E-002
  0.488060757308629      -0.266606482553323      -7.216313592699508E-002
 -0.392045868353266      -0.592601408736801       0.509374357012550     
  3.508597126308044E-002  0.128400555373473       0.420324039892044     
 -0.889036360058195       0.738112627460326       -1.53315698448487     
 -0.662559464367821       -1.99186281252719        1.02478386828868     
   1.23349358128422      -0.110136555436775      -0.254345137590883     
  0.836357868656726      -5.436275184416943E-002  -1.09545978303855     
  0.399980319435890      -7.580033562508172E-002  0.435137301404214     
  9.856856095525643E-002  0.733415462322943      -0.120071197758542     
  0.158897547626994      -7.356208881540481E-002 -0.348240586213425     
 -0.179689707533812      -0.216691537105132       9.433945404248187E-002
 -0.976779149725788       0.759199495087659      -0.237060640606351     
 -0.327236364716389      -0.564934914654319      -0.103548888203906     
  6.527914869333733E-002  0.741764396718306       0.254023617599676     
  0.369410294216377      -7.542238346458582E-002 -0.329427917321701     
 -0.490184905937343       0.256433851953573        1.25142984551954     
 -0.508548063004096      -0.162036033108875       4.970864695914672E-002
  0.423302026462598       0.362140293219311       0.750268450509968     
 -0.550445201951963      -0.135228601917404      -0.616922639598303     
  0.476569737585783        1.09450541242255       0.552278044622666     
  0.183599381722123      -5.158033414403329E-002 -0.251311643430579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.4152761547758        19.2793132252845        13.6882353275718     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.12513736339265        7.96082138793481        29.3637578797519     
**************************************************
     Configuration num.    338
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.000743577106823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01855338579941       0.167162972594492      -0.369520487679615     
  5.224826135970007E-002   7.98573352166726      -0.112300216555098     
 -3.716888398648369E-002 -4.249109062303021E-002   7.90762459243321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.41331760523046        2.81802247181069        3.66088620595189     
   5.38034433113128        2.84182319397013        3.58769149640433     
   1.66477926670185        6.73253013101479        3.64997995242542     
   1.03334148782837        2.28924828296418        7.71925802986833     
   5.50573338146191        6.91150074421175        3.52642670111577     
   4.97192940573048        2.57316330384814        7.48032564700247     
   1.27312101246612        6.37341717499240        7.73065257307497     
   5.34849775731911        6.45874137266207        7.35001084099972     
   3.25172845363017        4.67306817546706        5.64667922385185     
   7.28166937369617        4.63391415792460        5.40887194993182     
   3.28287921945358       0.666141106639281        5.67415571097968     
   7.35781562513702       0.607849317012863        5.48327248958675     
   3.32095025571893        4.61067451071280        1.67496877503864     
   7.29369525610688        4.61519852454376        1.46433955905035     
   3.32187382562006       0.621723054816118        1.59221331149101     
   7.20957919457157       0.681013380037601        1.59184772751786     
   3.25562229781820        4.20141424613157        3.77191935431213     
   2.81412714919531        2.45569522352099        6.00810239095182     
   1.39032280368837        5.07366674470919        5.43908975973834     
   6.79704666382743        4.87140921713273        3.51142593487540     
   7.79833661207203        2.78257325629984        5.03718870620558     
   5.17427594655172        4.18334389326832        5.74945440364708     
   2.85154228093337       0.820612968390398        3.78854358397975     
   3.78340861816892        6.88245321176656        5.00696236921487     
   1.09987375494180       0.134823438263392        6.25966103144256     
   7.54363788746048       0.229655980943516        3.55504832308550     
   6.86412769286514        6.54781347342378        5.60569543739701     
   5.48135307455177       0.993664257724104        5.23227087713502     
   3.21083221201885        5.02831761437251        7.57512528197567     
   3.11393718925365        2.71575231226016        1.32641794464073     
   1.28256478511722        4.67837053225079        2.03550661847687     
   7.73944189491532        4.52487228691057        7.33174975971940     
   7.52084575342121        2.53678440741198        1.76828593050820     
   5.34133546079861        4.32023022425662        1.37704222936010     
   3.87632034079532       0.319643695241934        7.49418580663469     
   3.60564168702595        6.53539187377482        1.92124443674954     
   1.39105371806056       0.327496347601611        1.36365601670391     
   7.03383475240917        1.10200549364553        7.53247619125082     
   6.99799433909131        6.65906972188325        1.12995668140877     
   5.22836534696954       0.902960122719156        2.05192597983240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.250570848868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.491611447757009      -0.999813886777912       0.907632828991786     
  0.338294904339354      -0.346204939697304       5.266118408379297E-002
 -0.420368767159435      -0.201414717440376       0.255440393441354     
  4.333708954733181E-002  0.236145815336565      -0.204076197574980     
  0.227045464887276      -0.174132380930419      -0.647555100841000     
  0.613395231135424      -0.496089585840688       0.306214564641873     
 -0.941514234706962      -0.401762877487759      -0.401701576028077     
 -0.352596101616369      -0.117108278753228       0.346728669475674     
  4.161834729876324E-002 -0.434141874706153      -0.193362125990600     
  0.659910250296197       0.430215900249700      -0.432530982306989     
  0.156244957295707      -0.578889150329327      -0.759943196789588     
  -1.62867074542531       0.867721124378043       0.291935066976213     
  0.442020922115197       0.263632165984198      -0.162990293526316     
 -0.103136774303107       0.410168301516582       0.322286114674861     
  0.399005916911366      -0.111518895194337       0.940628979489654     
  0.522394952689996      -0.554170754004331      -0.660810219244027     
   1.31781181493714       0.336247514588100      -0.902396551409381     
  0.285510810374289       0.585613611511231       0.531551976815340     
  0.108973460249727       0.172260695823482       1.543460675992511E-002
  0.586161627214242      -0.570311177778307      -0.141773263726802     
 -0.474445741198414       8.460999068918772E-002  0.514117853815965     
 -0.224161084770924       0.236878810808442       0.386423667714161     
 -0.390134251252951       0.879774032341504      -0.877616482720574     
 -0.853606559263964       -1.55983477355456        1.32111332408652     
   1.47901180667341      -0.123603525391910      -0.136029211049436     
  0.676756979941062       7.529886390637794E-002  -1.04500179079722     
  0.280321704732407      -0.202138047050410       0.553067073122228     
 -0.149274361533450       0.648488781099467      -0.241975645391684     
  0.106215496744712      -5.652036919263599E-002 -0.377254023660202     
 -0.153204613284755      -0.519629848960384      -2.810501009740980E-002
 -0.747515970618167       0.658283969556588      -9.068132448074086E-002
 -0.460098292606549      -0.400173795714730      -2.737650483615769E-002
  0.218785883280702       0.910983830858192       0.443728002719616     
  0.329756789217428      -9.662138277740379E-002 -0.542779992573818     
 -0.681191674702961       0.427315093614258       0.730602238477539     
 -0.655093206676951      -0.115613614009273       5.818159105728427E-002
  0.395476926881852       0.140507377384660       0.430074918983381     
 -0.498097584639639      -0.336384386839034      -0.401773631524046     
  0.581790247394746       0.930533833900946       0.222284068638568     
 -0.622690368635574       0.103472172698746      -0.340101414808513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.3661986873724        16.4059141128746        8.16753581233419     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58860970811716        8.16749679102366        27.0773572445514     
**************************************************
     Configuration num.    339
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.000743577106823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02429253488597       0.149959872420491      -0.330710493310611     
  5.235586319012799E-002   8.00628731309082      -0.106828887902700     
 -3.719049942169805E-002 -4.251580116903041E-002   7.91222324401664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.45099981118046        2.81813032646103        3.70875472841039     
   5.37789174343573        2.79196547844533        3.60744827647729     
   1.67492981912445        6.74728333900283        3.68886981230143     
   1.07148929991844        2.29547993828636        7.68808078922116     
   5.45241697556894        6.91108013170736        3.53679795596714     
   5.04374106819538        2.59446396259793        7.54375882022463     
   1.28621076859461        6.44629635905511        7.73403874844606     
   5.37462732763134        6.45848513723442        7.40197768729155     
   3.24979210403952        4.65925074414001        5.65104550601095     
   7.34375954246437        4.65710719230768        5.45618305928433     
   3.26713614573120       0.617779391215334        5.70434069555894     
   7.36327190048470       0.642063458514934        5.50317531493366     
   3.36330457271144        4.62615270588527        1.64033579640779     
   7.29870554786098        4.60167652128784        1.57377066023237     
   3.33712372473917       0.613750852885964        1.57466221344955     
   7.17577133525123       0.637351564327947        1.56119892623536     
   3.44886580668298        4.29721878585819        3.67765656282328     
   2.88463298282844        2.46385021413130        6.07527694016068     
   1.35106899824753        5.16950239345229        5.48207201755419     
   6.80110459145408        4.88891914050878        3.65380778446112     
   7.82762013535512        2.62900298868991        5.11964717157477     
   5.21668432289996        4.15689009336014        5.84859865620003     
   2.64804183337833       0.808186750388618        3.65727339714365     
   3.72394218812138        6.70159635186840        5.17938119133882     
   1.24609864186619       0.113207999804260        6.23058016422095     
   7.72492903296106        8.09649373185160        3.40980623003175     
   6.99582477595902        6.57190092254967        5.75056232986778     
   5.48525293105482        1.07501692789604        5.26138994170117     
   3.24447365366842        4.97887009501424        7.52773365044348     
   3.14808785441807        2.72208356244697        1.42610514303578     
   1.12558905128537        4.78222621539092        2.01841837884098     
   7.78924930287450        4.43544861504787        7.31454007968386     
   7.47794965766979        2.60228091147946        1.84210302140393     
   5.42503545322806        4.26747581714729        1.46091698059623     
   3.82838710819402       0.347962338045313        7.65774878492008     
   3.62001905329475        6.49988309007962        1.85413478705571     
   1.34372311057094       0.446239151293543        1.47717031026790     
   6.99151853472725        1.17836670137129        7.40884112171823     
   6.93377349785096        6.75803423453278        1.29757426460731     
   5.30172872056785       0.812365290369821        2.11075591681390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.939786609822     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.711551210225872      -0.445626542550098      -0.199054786384275     
  0.664569293719124       0.537947661319919      -6.612447857140863E-002
  -1.01321071562297      -0.757344387178860      -0.373457855017397     
 -2.730054501290805E-002  0.368066568792747       0.434814370783375     
  0.868525598327366      -0.685697006948165      -0.125246796925469     
  0.327492717311385      -0.363361246641591       0.144483570961328     
 -0.615936261757281      -0.867262233125397      -0.137779846751963     
 -0.667765105096608      -0.214584154003899       0.264348591191243     
  0.596272008822971      -0.333156778085623      -0.553641804310643     
  0.300974002908719      -0.317604171635314      -3.843447153465269E-002
  0.140693610197344      -0.356735389824925      -0.283021264996967     
 -0.121076882559435      -3.062854082162121E-002 -0.368876901624587     
  6.049128206506646E-004 -0.255123342714049       0.165923931116694     
 -0.250772948006148       0.563425980264668      -9.838433802066524E-002
 -0.413770796896293       0.181531668007386        1.90553406406562     
   1.57274995058479       0.856718972274645       0.290511843475382     
 -0.289772636731960      -0.137484759473661       0.239475865484701     
  0.231802819510314       0.153157650786841      -0.494080808426847     
  0.727638100865168      -0.916419266940836      -0.120877767127503     
  0.298321283622642      -0.415582225447583      -0.735462058805061     
  5.724696133122983E-003   1.27059119615334      -0.162177335219547     
 -0.245672049600006       0.551476240373693      -4.593231464294029E-002
   1.70441562950648       0.545045538917195       0.702158757460313     
  1.171845380366320E-002  0.851584137914471       0.497633378060468     
 -0.270630943598782       0.376344232295329      -0.116289131999037     
 -0.699934925085964       0.709028541889523       0.532695080325383     
 -0.363272958606713       0.279475251061360       0.432208389516553     
 -0.679067394955139      -0.610692877810082      -0.489168030387404     
 -0.234676939537683       0.201310239134675       0.709776100788817     
 -0.172904385117338      -0.174992205364954      -0.286929147047876     
  0.993703267550265       0.228342782504498       0.430749186847827     
 -0.533327301395799       0.281278083554354       0.550949690260340     
  0.329241615091136      -0.354208109255829       0.337189411207605     
 -0.240830012348055       0.341455290988058      -0.859222335300822     
 -0.134904006583020      -8.644940655580438E-002 -0.867309145710254     
 -0.421189608705630       0.519411223891339       0.203280563869946     
  0.174138154660030      -0.592130372682790       -1.01592198726642     
  0.197079938841916      -0.820067133514588       0.693674223354336     
  0.297784566033092      -0.551875271286568      -0.971028148472872     
  -1.36646667520990       0.463772344614345      -0.145687694735140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.87997356437389        9.30857723631507        1.33569142809246     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.12118484021465        3.84379649913941        22.6508709030809     
**************************************************
     Configuration num.    340
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.000743577106823E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02702650200708       0.143312572803178      -0.317376491835219     
  5.239695301846176E-002   8.01377426371391      -0.105241984793963     
 -3.719785614999739E-002 -4.252421130607594E-002   7.91378837698079     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.45822484903944        2.81681567892479        3.72149131290209     
   5.38176463660292        2.77747334143142        3.61310123827958     
   1.67323479175054        6.75179824024906        3.69997940811846     
   1.08179192685538        2.29888966355790        7.68220418100258     
   5.44229457999198        6.90837615481045        3.53949110694258     
   5.06392645417219        2.59814778356026        7.56405405925978     
   1.28634428325000        6.46324861247061        7.73571089305385     
   5.38010780457191        6.45680082933598        7.41987194721029     
   3.25397123440279        4.65031447574941        5.65165748463992     
   7.36674581329943        4.66338649651366        5.47122988149449     
   3.26373946061107       0.597920480707226        5.71012193554378     
   7.35990677659761       0.650694809901593        5.51147482788992     
   3.37479520318962        4.62932884511340        1.63342924851545     
   7.29769107466217        4.60486625759265        1.60476296563075     
   3.34041491428080       0.611888038328446        1.58842142917123     
   7.18345187543897       0.630390447221919        1.55631404462428     
   3.50497343837881        4.32677191382823        3.66105496791113     
   2.91723373926664        2.47378797587279        6.08183875318620     
   1.36442418823870        5.17153068424785        5.48796644069552     
   6.81437403142482        4.87098666310346        3.68690257800380     
   7.83265005481871        2.62591021847692        5.14591483438641     
   5.21578624871152        4.16878988194774        5.87864907065661     
   2.64097362082092       0.830436712964995        3.64055546371741     
   3.69948584134890        6.66868707364631        5.25455320370420     
   1.29276847666590       0.118906520047305        6.21547604577844     
   7.74310686537162        8.08418059713197        3.42002286264070     
   7.03293331910079        6.58649155883684        5.81011058708026     
   5.45879168221182        1.08480251325110        5.25184539462510     
   3.24436928349434        4.97277898969634        7.52642457381967     
   3.15132722959677        2.70760293995599        1.44596236413211     
   1.10438101189721        4.82137358058143        2.02862907026657     
   7.78560406095673        4.41678799750251        7.31998481118735     
   7.48058807958175        2.62086647898472        1.87911377919098     
   5.44523800177125        4.25879827373544        1.45122301247196     
   3.79955124357993       0.366186479615686        7.68359379803787     
   3.60764884431814        6.50251689470906        1.84683067183131     
   1.33032170879699       0.461325184427216        1.48052846155786     
   6.98104692502449        1.17286683463914        7.38733427078181     
   6.93240538943074        6.77598627234751        1.31990695450671     
   5.27323066383472       0.800412506843917        2.12250837379373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.770779449034     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.674371571005314      -0.268968623319524      -0.327644649380375     
  0.613044633215828       0.692483858206267      -5.730035232924489E-002
 -0.906024078984460      -0.740675654085531      -0.407174148833771     
  0.103830548076793       0.376219791309275       0.455483621053919     
  0.826242313406980      -0.764119936592782       5.351790889684708E-002
  0.106750886062549      -0.377792801839978      -2.724523503783787E-002
 -0.502024544034202      -0.893200706603249      -0.141750130356809     
 -0.835215645250238      -0.200938564107103       0.193181152753140     
  0.778789386417122      -0.346400809622414      -0.423586617633401     
  0.154722649121393      -0.381373503836163       0.173909623104624     
  0.280371609252428       1.236735825554758E-002 -7.456184718592737E-002
  3.843870535277003E-003 -0.235819206252130      -0.522526493718886     
 -0.122912801064410      -0.444799895425637       0.212303047709783     
 -0.110811423649499       0.571080747957251      -0.197445460357860     
 -0.699249137171031       0.258782944335191        1.83427447428687     
   1.36774437430728        1.10267441458345       0.529897646074386     
 -0.538657256263920      -0.187057045398483       0.371266187077083     
  4.522445120578424E-002  0.103422997530810      -0.598852042324637     
  0.587677982883988       -1.00055097718654      -0.195640384246017     
  0.132737168648544      -0.109239256782185      -0.980419819286625     
  9.540218003611360E-002   1.27553775156596      -0.277591946086733     
 -0.133683665047674       0.559911660666568      -0.144664329789553     
   1.80430607382045       0.185313842725319       0.601055888803432     
  0.338491055021803        1.16231987642594       1.285086806681589E-002
 -0.718689380229798       0.421376950501206      -6.934463486539671E-002
 -0.976014241805325       0.816041399549314       0.838239415226337     
 -0.398965364384884       0.192762916558492       0.229080390818311     
 -0.520592866798241      -0.889753113192587      -0.393249175657755     
 -0.311598497647798       0.184582865389898       0.908666879987802     
 -0.177646016480752       0.170468354364784      -0.319304686446927     
   1.19427457293328       0.136808063560268       0.464973072638260     
 -0.417902732135396       0.314293258668570       0.710871549931398     
  0.309935296466306      -0.643924469321837       0.206797192432882     
 -0.414381758446926       0.487423105867002      -0.747618854293802     
  9.679483459183695E-002 -0.261152157579471      -0.709149602772403     
 -0.277262642913656       0.592698400171881       0.267927955935298     
  0.223452019937204      -0.660517024665692       -1.13370435332830     
  0.357181031965424      -0.798716978173594       0.812032229648803     
  0.197459563620426      -0.803257528676007      -0.982737753779339     
 -0.902595700190244       0.407036204187301      -0.144483288387183     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.66075412428776        7.66561610885858       0.821238749605053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.335595163682463        2.17538663932414        23.8873821958635     
**************************************************
     Configuration num.    341
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.034989043569630E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00585411680171      -0.150887677824131      -8.390948667110099E-002
  5.166291298295508E-002   8.01165730643718       4.914999067851724E-002
 -3.711536044389836E-002 -4.242990305308497E-002   7.89623753866158     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.51024758267274        2.50591485061335        3.90804368348168     
   5.68366339303277        2.65170425082419        3.62143451405722     
   1.71397350148779        6.55516379496109        3.69276010664699     
   1.36390512375875        2.24145411916931        7.69207095501728     
   5.59934761193642        6.72791900793646        3.72060926934859     
   5.29163777135683        2.29127984330016        7.65744277354154     
   1.42291131102204        6.37111346132202        7.70869467242598     
   5.41758457630404        6.19176412911936        7.71881132222902     
   3.52267576196097        4.55466439369041        5.67855589535576     
   7.50659177443763        4.47732586879852        5.74105329242064     
   3.44695614271766       0.500625324419184        5.70860698250304     
   7.40718029052710       0.339800739073482        5.66470444592610     
   3.57727917693963        4.47638683727268        1.68888152983419     
   7.53611676109453        4.35868706012060        1.71590624546775     
   3.48529544989651       0.474004914738744        1.76119409932669     
   7.63359867462942       0.428903633917051        1.67918876001746     
   3.65675544273497        4.09117758022679        3.56789874989335     
   3.07812460544246        2.64728816509922        6.07098924148013     
   1.55444370385233        4.91725477936757        5.52126488213914     
   7.24466144237062        4.56586814950662        3.70933246934234     
   7.72964486801851        2.39800615546644        5.37150334741253     
   5.48551613188387        4.10101403713385        6.06168496567851     
   3.09192719012745       0.719094425938651        3.76260897780879     
   3.78920584074715        6.39073893098051        5.24235340343264     
   1.60061916352169       0.165398050490659        6.02334552869091     
   7.73463211418928       0.181444813697534        3.67338882042790     
   7.23677988328409        6.43686558226025        6.03326003723182     
   5.34475950858550       0.909672148025503        5.22163949965193     
   3.36566667667937        4.99200617159326        7.68724180972541     
   3.20009447722701        2.33145016066145        1.06461270865012     
   1.44655685598982        4.91487288818775        2.00102767585066     
   7.90646513003035        4.29373952931278        7.61266972429712     
   7.91468654999980        2.30572651735184        1.95352293954960     
   5.53093094389639        3.93035484433442        1.48368865412883     
   3.98713040456236       7.318247791412258E-002   7.51988178031367     
   3.86691670686591        6.47521633824642        2.07845914078830     
   1.55576392603709       0.120712034160959        1.58188577744472     
   7.24242513593368       0.759870256129132        7.66620346101351     
   7.25669800050886        6.44018652544358        1.43109666806967     
   5.49315261762094       0.852029393034408        1.92160852853664     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.109778094578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.282436823037704       0.435646422196606      -0.210556072423425     
 -0.247408744775643      -0.737142089560152       0.651116822480909     
 -0.150336780157075       0.278361761830470       0.518205372809635     
 -0.858935488793454       0.771360578485626      -0.594051146273778     
  0.389316519298260       0.164953416951999      -0.285305904066534     
 -5.854949232247157E-002 -0.984748830287442      -0.663887885115861     
 -0.144597433702957       7.033264406590145E-002  0.136836469908257     
  0.553544344538381       0.789967913919436      -3.698784515516861E-002
 -0.426492728382205       -1.18404015881576      -0.122121493150152     
  0.176704135510784       -1.04717241439171      -0.880511104939105     
   1.06532144162170      -0.157331343336767      -0.750858123145345     
  0.300530345675014        1.19609222071310       0.163080135822870     
  -1.16904673225390      -0.105013428901967       0.296298600131170     
  0.491005451809109       0.599017287133677      -0.136161418433530     
  0.879711288336474       5.604364959886384E-002 -0.654866006401791     
  -1.89514787315302      -0.827969894380612       0.274298236718622     
  5.955478461809747E-002 -0.520635002118129      -4.293313481187418E-002
  0.194313942179453      -0.156156715370460      -0.502013005187869     
 -0.750315510858372      -0.102267921656841      -0.308752996480954     
 -0.376329164439415       0.618680627649593       0.599393284439885     
  0.287850774353841      -0.429129431053836       0.297580067347034     
  0.387349953467139       0.676417264440464      -0.443412501144921     
 -0.343523806226938       0.103837243895043       0.360191145993028     
  0.605124873067731       0.241736718795053      -7.002163920880158E-002
 -0.628086286721954       0.383916090870921       0.282121969952494     
  0.150607301757146      -0.725666392795973      -4.750662328914054E-002
 -0.391317171308348       0.445912299645300      -0.435839721690173     
  3.555131414709528E-003 -0.894535101411432       0.394755939697033     
 -7.028019577269491E-002 -0.424687283495272        1.02928396435186     
  0.705553219651033       0.926621425862761        1.39557646890841     
  0.355874515956869      -0.563392741793064      -0.161597893118702     
 -0.230898058994172      -0.679653098781123      -8.955349424373292E-002
  0.253544481922136       0.355233093296622       0.110355370957073     
  0.782750497937321        1.01767443397618      -0.100201268703331     
 -0.374638044581261       0.193358590902819      -4.048338749069864E-002
  0.198969435897159       6.681033132105418E-002  0.218150055045123     
  0.554986378755373       4.190384711677253E-002 -0.721997727394575     
  0.284604251037472      -0.219004835314036      -0.502181623126749     
 -0.261856793564677       0.762545136481308       0.425383154644692     
 -0.642610288472985      -0.432174797784177       0.696656957551319     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.24639026916880       -3.14040466309038        5.46313668589923     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.88373553168042        3.60075667121905        7.80544881655603     
**************************************************
     Configuration num.    342
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.034989043569630E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01020182621208      -0.134935146266495      -8.874692414038862E-002
  5.166056708431507E-002   8.01189381639587       4.998114005010611E-002
 -3.710115217354713E-002 -4.241366030275937E-002   7.89321475035201     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.50159450223711        2.51192474980326        3.90057377422334     
   5.69182857966336        2.65881783075086        3.61210062545561     
   1.72180053228789        6.55024148070966        3.69925435810069     
   1.37162789306409        2.24109421976071        7.68749644721890     
   5.61095483425344        6.73931283051007        3.71407169224056     
   5.29772914778826        2.29259285285544        7.65466403387864     
   1.41751299391734        6.37229760423613        7.70560628420469     
   5.42526325854086        6.18792985641439        7.70385557683814     
   3.53007614437190        4.57028319263965        5.65895069792460     
   7.51058625762878        4.47892951970079        5.72127000495294     
   3.45443329265145       0.517319206550686        5.69516242796211     
   7.39182608133862       0.383744254067774        5.64990277179584     
   3.58878426519948        4.48354781656213        1.70142130229717     
   7.56032305097975        4.36624067947311        1.70795051179507     
   3.48336794117663       0.469410526557258        1.74287165081164     
   7.63300247229056       0.444959092628700        1.67318573279094     
   3.68865871293404        4.06870229727323        3.58485542288313     
   3.06765399325060        2.66008652329611        6.05046959399573     
   1.53940733406217        4.91233662081157        5.50438455457679     
   7.28089290448133        4.55886283468152        3.69812716887015     
   7.78941733410338        2.41826472254329        5.38404779920729     
   5.48898061165687        4.10034535613630        6.09192765097785     
   3.10319255122866       0.719112722890012        3.77744594425734     
   3.78807826651183        6.43641326618863        5.26667902363377     
   1.59255053382323       0.198023308018671        5.98689590107064     
   7.71101880503567       0.233311046394020        3.68266557281438     
   7.21115409528639        6.47625080014615        6.02973125884320     
   5.35458070410417       0.854084306614818        5.21278586252114     
   3.36754026844016        5.01129443336825        7.69957209000786     
   3.18982040817205        2.31785551669668        1.03698658308524     
   1.45672253727385        4.93686017502556        1.98682631687267     
   7.90243007642763        4.29700413435935        7.62202638098551     
   7.92212827775974        2.30151577358974        1.94582778262572     
   5.55655900350781        3.96407992309620        1.49284528964754     
   3.98345647611599       8.658906672776227E-002   7.49867277786099     
   3.84914011256390        6.45583404617397        2.05091032164634     
   1.56869808604726       0.132439200507511        1.55463277091916     
   7.24909221790601       0.766831325556047        7.65945902755880     
   7.27002805725385        6.44932716529002        1.43018985455014     
   5.46554909958503       0.875139836767189        1.88203714020735     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.087514789950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.461889685915526       0.265826888926729      -9.116341860017700E-002
 -0.192275617546408      -0.891287957600200       0.610053286781628     
 -0.222559317383663       0.526365624495142       0.471486247793562     
  -1.12046963807655       0.700652038733440      -0.837455171283960     
  0.308156014499928       0.229373408227856      -0.231530273820869     
 -9.945439585725600E-002 -0.936374319562873      -0.515168965072014     
 -0.145058644840088       0.181103971113791      -3.793048011094873E-004
  0.528564559936143       0.911467769502940       1.181521855221306E-002
 -0.512967310692760       -1.18118757577523       0.182410508536899     
  0.245194065859278      -0.748227559754282      -0.458224564342153     
  0.765632149983060      -0.304332928007133      -0.586126714659759     
  0.581622522163616       0.870044881090130       0.446487808601814     
  -1.16398130279057      -0.113609176858990       3.811697610181501E-002
  0.381359477482380       0.686458695022230      -0.151430352443817     
  0.819685583381228       0.113726564832225      -0.564592786820380     
  -1.74037999490744       -1.02846965433025       0.204359257378928     
 -2.959511342293601E-002 -0.285134500423044      -0.279097093384492     
  0.383262388101361      -0.214002821505479      -0.494137667378697     
 -0.594963918975466       1.878754084172321E-002 -0.262910275450678     
 -0.504313874745542       0.577988430650466       0.432710950867092     
 -0.181979920027612      -0.621090526208826       0.246750637756421     
  0.489444606261159       0.726740464311338      -0.743082304368799     
 -0.355131468360626       0.121190245564898      -0.162445532233937     
  0.587672590010727      -0.207189915592734      -0.278901702519561     
 -0.558724167338875       0.195404793435571       0.424759938554755     
  0.153065528214954      -0.870266608827850      -0.285021725818673     
 -0.260440790405285       0.315522673019203      -0.614734549971995     
  0.118109716561053      -0.371542955319667       0.201104647300961     
 -0.107658944546837      -0.610854839561487       0.861054043825296     
   1.05913748011863        1.15387411466530        1.67825458801316     
  0.301126448863577      -0.701235917174471      -2.664870959985963E-002
 -0.168512497849177      -0.558320426433549      -0.151787646368737     
  0.204468280580451       0.617373368904760       0.118552274413052     
  0.678922058624269       0.745940294564120      -0.140590697618614     
 -0.337644311664891       0.162930591226417       7.073214175992169E-002
  0.387087013260888       0.305117792350205       0.576190835459960     
  0.441673250003092      -5.492056274211727E-002 -0.507398639034449     
  0.216916328296092      -0.136215757137332      -0.630516022361998     
 -0.289612901485944       0.902537641039454       0.507600156484163     
 -0.537500799134218      -0.474825832763048       0.926747195785513     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.73013244101024       -4.49834748378669        4.30405991129289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.26886472015803        3.57807807003216        9.37514467436012     
**************************************************
     Configuration num.    343
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.034989043569630E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01472345445543      -0.119607050684981      -9.197135498641987E-002
  5.165068820953626E-002   8.01124084128351       5.119202799407065E-002
 -3.708986067179561E-002 -4.240075197265781E-002   7.89081250020680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.49352343908928        2.51785824620699        3.89314410134887     
   5.69927501147654        2.66332913393225        3.60456957889225     
   1.73033140647166        6.54544584197035        3.70713746728931     
   1.37710635183239        2.24291521458680        7.68185201993437     
   5.62354727139286        6.74978332054592        3.70886823838923     
   5.30296533660564        2.29240838914400        7.65308039899349     
   1.41222010053490        6.37282202394282        7.70324204515497     
   5.43420569735148        6.18397841936180        7.69194377280127     
   3.53496418516462        4.57965956707353        5.64215382546080     
   7.51678489062168        4.47690653054420        5.70156905172103     
   3.46509549179563       0.531572183209520        5.68031700608384     
   7.37833102793025       0.430750955643027        5.63728496065877     
   3.59575734851763        4.48867693685373        1.71368636760741     
   7.58551393695469        4.37681556391470        1.69932130301228     
   3.48555606829988       0.462261935068902        1.72467923874953     
   7.62558040521285       0.455771525523721        1.66974640067812     
   3.72176689271308        4.04409332318359        3.60504224955731     
   3.06019593654373        2.67266306666821        6.02395723940590     
   1.51784592558634        4.90847756843200        5.48423573449616     
   7.30962858643992        4.55850440669887        3.69430538919873     
   7.84414988312724        2.43115070694308        5.40341594367257     
   5.49537830781605        4.10887655885947        6.11260805133882     
   3.11049702999421       0.720912571104888        3.78881904353785     
   3.79366174916256        6.47495634078331        5.28785137378634     
   1.57611304574171       0.232356245119677        5.95684446694532     
   7.69029967642051       0.273239868405876        3.69245480155527     
   7.18262555778231        6.51538024768906        6.02183513817859     
   5.36555300945621       0.789285440541222        5.20980771776720     
   3.37072620050038        5.02061516539624        7.71792594576933     
   3.19441606910270        2.31384561886573        1.03363738647244     
   1.47507741749846        4.94847984234538        1.97259853346122     
   7.89854510137798        4.29300220394986        7.63739720679191     
   7.93405882383301        2.31078801815584        1.94175599039748     
   5.59123297217427        4.00791063209110        1.50014915468256     
   3.96993691432235       0.104507000337675        7.48030286571194     
   3.83792578065416        6.44548468329212        2.03219573575769     
   1.58516756670695       0.141488140722693        1.52021668898595     
   7.26016586349255       0.769865555575893        7.64571927277543     
   7.28122069650105        6.46917904550620        1.43575645905361     
   5.43191446430551       0.891597060761211        1.85579331024211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.094846475251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.634637095028438       0.145107812847921      -4.426878687846839E-002
 -0.145817979150815      -0.904164812908166       0.485058836313136     
 -0.296243171318293       0.702491745647640       0.354407559463816     
  -1.16254142620508       0.595167099559269      -0.849215458105482     
  0.287211166732737       0.182258578924153      -0.165608803255335     
 -0.114425801134305      -0.771855348821267      -0.327698125331161     
 -0.148387742411257       0.239195199670268      -7.588200258506554E-002
  0.473426548528883       0.970854712685485       3.994989307495160E-002
 -0.513935089128175       -1.06410936893694       0.419274761154313     
  0.224245560898210      -0.398663959676882      -6.586126922804451E-002
  0.326548924357374      -0.482743958734218      -0.409657843964219     
  0.900357766619111       0.420315958000107       0.703286449476496     
  -1.07310880333270      -0.201950802122201      -0.127000385358831     
  0.266775322722402       0.739495510944685      -5.541483815534950E-002
  0.670339269142720       0.221071380224236      -0.509608086743710     
  -1.43223278996404       -1.01576311403815       0.123521050398594     
 -0.129589843835577      -5.507534050878991E-002 -0.514784449849731     
  0.527925859970942      -0.440599105164319      -0.388926131268562     
 -0.393109413790636       9.695325773799861E-002 -0.168423354298553     
 -0.591399329353348       0.492943989112357       0.196535717554156     
 -0.583845903701455      -0.745518292589550       0.173625321954801     
  0.572949253665739       0.654772699769878      -0.911357806815244     
 -0.345677699458668       0.134055251946687      -0.466863993385899     
  0.434551689951754      -0.488435039746155      -0.379093058817588     
 -0.330144151066757       4.349656921160368E-002  0.490285633129952     
  0.147652284557768      -0.899866680108355      -0.510761122390912     
 -0.108561938877378       0.195701063984954      -0.705015636592394     
  0.140761827725579       0.191151347503663       3.366382209620727E-002
 -0.152416913647968      -0.709730433017607       0.601273808555138     
   1.14736440547916        1.26070321825472        1.70410133278742     
  0.231387140322589      -0.725092651312974       0.132391430134370     
 -8.745454450570254E-002 -0.396356851102078      -0.298680000647911     
  9.166310787453236E-002  0.590675437185230       8.726188012600025E-002
  0.451766169197806       0.442419588421835      -0.178488560506436     
 -0.259394271514290       0.140004900815758       7.893802222213495E-002
  0.522644337601840       0.539796747308548       0.847640191682062     
  0.246565920896738      -0.118785474103726      -0.305043265762706     
  9.940377421714361E-002 -3.580151969399921E-003 -0.612906455680117     
 -0.283858069000806       0.912950330894966       0.532278425241274     
 -0.261198988224148      -0.474252565388430        1.05623936827038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.45985277365161       -7.15814138768895        4.38522033051713     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.56297058652386        3.65096820509566        9.96759978263692     
**************************************************
     Configuration num.    344
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.034989043569630E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01926744466544      -0.104441261579338      -9.383884024294456E-002
  5.163575891490642E-002   8.00991686555916       5.255386999578725E-002
 -3.708178895057557E-002 -4.239152446293994E-002   7.88909525356444     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.48683147076770        2.52357910603372        3.88564258380526     
   5.70660967903049        2.66561138404727        3.59832631471974     
   1.73822669217717        6.54222349830052        3.71559757552807     
   1.38108556872861        2.24556494635924        7.67503996620110     
   5.63693301150315        6.75981306923043        3.70505916330351     
   5.30722757965656        2.29045894657592        7.65269427183424     
   1.40718646981070        6.37287386335638        7.70275658525695     
   5.44466769851018        6.18126280347055        7.68271173681704     
   3.53753361255102        4.58408034983926        5.62726485854648     
   7.52480756644403        4.47251891131806        5.68354466571564     
   3.47580331851668       0.545493655811364        5.66527133257429     
   7.36737205178540       0.479993635253554        5.62812891289664     
   3.59634249197507        4.49201181594689        1.72450313345994     
   7.61149907771930        4.39099523735423        1.69339162527652     
   3.49048627359484       0.453415351274144        1.70546099553135     
   7.61169391420000       0.463251692768937        1.66793192005979     
   3.75589504164026        4.02245879832404        3.62709259400879     
   3.05963496819899        2.68169645150974        5.99154507560239     
   1.49531386325480        4.90448200458399        5.46471795512747     
   7.32799807334749        4.56554864284887        3.69280498121114     
   7.89077700807386        2.43982856555943        5.42606793194686     
   5.50382835504473        4.12799950834335        6.12049521462451     
   3.11618858876813       0.723696238606821        3.79237032822404     
   3.80606639742098        6.50062749424887        5.30453095369582     
   1.55325422746219       0.267491575890324        5.93564971558505     
   7.67255519179577       0.303959823081556        3.69804572313240     
   7.15171492953494        6.55193501272684        6.00595516621386     
   5.37860077738194       0.724084619105708        5.21096636828903     
   3.37348487188275        5.02097435588226        7.73994440135037     
   3.21700482640227        2.32385470932057        1.05420550949919     
   1.49958754354834        4.95052191601347        1.96077715703627     
   7.89249748797292        4.28330347219587        7.65343383423217     
   7.94927104065111        2.32843061854296        1.94317963527987     
   5.63130080288088        4.05592435772765        1.50598837151606     
   3.95168299097106       0.123528287529979        7.46397954162295     
   3.83151302493296        6.44982229600253        2.02756756402591     
   1.60574040026365       0.151161413132347        1.48381232184225     
   7.27205105973037       0.771041870145327        7.62570821644521     
   7.28717880323283        6.50039143685505        1.44813837725155     
   5.39671087882135       0.901491244760848        1.84411809770395     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.132015288320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.834073141480599       3.238285378782926E-002 -5.067944898773281E-002
 -0.140404369250891      -0.821113529206716       0.323854381805829     
 -0.322737423545577       0.846024275450054       0.231157867761291     
 -0.930003499142097       0.469702991409380      -0.669839924783242     
  0.276592879382721       4.957909124321912E-002 -8.757909803691319E-002
 -0.130868277050458      -0.514796841879814      -0.171620441589332     
 -0.125730363662397       0.280399586561347      -0.141636177919443     
  0.377164357005562       0.976107842106757       2.799349953809428E-002
 -0.437344185156941      -0.908294794316436       0.606987745654393     
  0.115131208642395      -3.359660769778852E-002  0.249700378917592     
 -9.424508010988947E-002 -0.659458657236136      -0.293223802085003     
   1.20540854734354      -0.142364467162130       0.843315045571840     
 -0.856714189247076      -0.293038261020211      -0.173147120015437     
  0.115317765272351       0.739265897682793       9.386220511659356E-002
  0.489131744982568       0.386004149527472      -0.433885755571671     
  -1.03246071746106      -0.809098957584539       4.589546418715691E-002
 -0.252807833782767       0.150682899534295      -0.751305272902888     
  0.588131953891456      -0.675597732668218      -0.172746311774113     
 -0.163381737282784       0.146591375695446      -6.092408434489898E-002
 -0.610893341125107       0.391568864978074      -1.185872545992326E-002
 -0.898442288378280      -0.723593665828390       9.279859544176017E-002
  0.607144911240237       0.462991922085961      -0.938157130387251     
 -0.349259116126889       0.138487045166380      -0.595612585071249     
  0.189911318173604      -0.635632916646609      -0.421277621521551     
 -4.842606238632469E-002 -0.100262172431213       0.505520136829363     
  0.158673583906845      -0.840384931413038      -0.658678707084464     
  8.925455850446476E-002  4.365831203327652E-002 -0.694293429310864     
  6.369404849026636E-002  0.755137127211336      -8.265968297840433E-002
 -0.190457448860774      -0.713490229155123       0.287191078400607     
  0.927702356426720        1.28601314444810        1.47393982398063     
  9.575715186492272E-002 -0.660174222908473       0.282185946695279     
  2.818533820124786E-002 -0.205756998999529      -0.473684349288687     
 -5.482457051540116E-002  0.378406356848338       3.753877132704615E-004
  0.175826742537062       0.165455379814186      -0.211317096229127     
 -0.160868241042984       0.136725909658580       0.110610956020695     
  0.581989790412649       0.580313724104293       0.967540093467673     
 -5.652427078885772E-002 -0.164489620409885      -0.169886323236087     
 -2.232653788210433E-002  0.148186834848654      -0.443676623634006     
 -0.219806176719645       0.787932445458312       0.490530000518854     
  0.168181142255644      -0.441266842732211        1.07323699936669     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.583742417906059       -10.8780942897345        4.64757147961108     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.37080120539365        3.70513994145436        9.91222576917235     
**************************************************
     Configuration num.    345
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.034989043569630E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10124201279286       0.333093179870645       0.218065700463769     
  5.210788607417931E-002   8.18920460474042       0.200260155353127     
 -3.659382598449941E-002 -4.183369015874845E-002   7.78528186094667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.05686178082081        2.44397629268474        3.63449340810665     
   6.14231208640315        2.67465837829628        3.68996057337706     
   2.14486128868422        6.50007192808227        3.72191488504562     
   1.61343477180978        1.90743710415565        7.54339828438739     
   6.09302570118154        6.90369490281001        3.89115477813767     
   5.59091892351315        2.13305869361099        7.45182982766292     
   1.51887987864934        6.00396824934481        7.60881147939093     
   5.69276245919539        6.27795520662402        7.80768857159542     
   3.83943826565460        4.33583801869456        5.68904638673058     
   7.86011567647670        4.51739585361765        5.80570542044397     
   3.80669340169712       0.210619848956664        5.64635638111871     
   7.91671031250432       0.475759220678311        5.68196448055175     
   3.85319499840207        4.53086996758656        1.74430886146984     
   7.89411876610679        4.57779982084117        1.90626833004547     
   3.93856373057201       0.265464856185199        1.75266740784095     
   7.95391312684834       0.476028448126448        1.84197208319810     
   4.21338598238034        3.94113666925362        3.66103249815198     
   3.42166695775063        2.18944757489097        5.82915969885538     
   1.87509808466075        4.69442589391850        5.30585859182655     
   7.42652001835746        4.79043814837318        3.81203438920895     
  0.125763445093271        2.29760793826320        5.21018470209875     
   5.76879442579292        4.18788563432094        6.04527911721093     
   3.60455476147230       0.402435369710650        3.61848281474916     
   4.08711093795027        6.53723527029658        5.36645031022332     
   1.74392957636825        8.07438677497803        6.07570666655625     
  0.101787630923031        7.83533652412703        3.68012646271849     
   7.69764981884558        6.43495804292215        6.29190622934425     
   6.01657494131501       0.599239463611063        5.27460598209420     
   3.51609567364188        4.71045731826579        7.63685403505567     
   3.50553539796143        2.18650582133699        1.40053410326279     
   2.05901932388414        4.77518926660565        2.06430745044228     
  0.469326883395633        3.95586107612718        7.69902733277736     
  0.213544212977712        2.30464938435543        2.02346674486457     
   5.81460848281372        4.07168313802017        1.41423956983527     
   4.41271624639635        8.22362199007566        7.66291218664990     
   4.39276692440637        6.50993518400339        2.12846590236877     
   1.87861727354648        8.10100405640324        1.54088499473875     
   7.64052048083361       0.813353860686497        7.62738114437720     
   7.59019440143454        6.45702039736547        1.56984000849921     
   6.11561855539780       0.757593574239604        2.15779746799459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.787600191019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.354427565378385       0.197886441740614      -0.277665497965378     
  0.171841734489185      -0.257914859782098      -0.298417659899608     
 -0.110322280961469       0.339294074322268       0.265148467229649     
  0.473394979310581      -0.127482832279098       0.228621586350895     
 -5.104142379714855E-002 -0.712043464712456       2.042737543511773E-002
  7.633569483188361E-002  0.720608085936862        1.14740895697802     
  0.350055371589289        1.47668989982819      -0.117416893521140     
  0.640821866586049      -0.846940316228579      -0.625389696210067     
 -0.273663726250490       0.600604438384108      -0.362064990370379     
  0.674646734672810       0.457949442561372       5.756364640582586E-002
 -0.535128888375540       0.226887615292872       -1.73405504247255     
  0.290651209534126      -0.593559332310972       1.242646621476020E-003
   1.88307342065136       -1.97602590863954       0.357241198542262     
  0.136681136637644      -0.624964972128223       0.473911170186482     
 -0.351126053440862       0.667185503891032       -1.36007075042794     
  0.750468595843465       2.001674451351117E-002 -0.749373234978696     
  -1.05180276705267       0.364205201366494       0.595940753469342     
  0.551838668581396      -0.417932940880474       0.434263419065709     
  0.683863284604991      -0.637348781907978      -0.140370129947123     
  5.321504088480939E-002  0.298926981688106       6.980544743101433E-002
 -0.217872518968201       0.104411619678289       0.103384200651834     
 -6.505152654815270E-002 -0.517100501000341       0.172878171710527     
 -0.576171852697491       0.568389506841536       0.730569802561698     
  0.476911731781774      -0.224860431128331       0.559532692071998     
  2.112154169934296E-002  5.360169886876253E-002 -0.351972884218359     
  0.561396564830087      -1.961786100721112E-002  0.938561190529190     
 -0.759154661875368      -0.411917530591703      -0.552909124738760     
 -1.247165547815512E-002  0.720039240848877       0.344568475381216     
  0.496107113905198       0.148731270864076      -0.678536940827823     
  0.234136760421298      -0.524496077085198       5.887681523211419E-002
 -0.987878614575189       6.209176497479422E-002  0.674736358603879     
  -1.05225743113979      -0.544523678663358       -1.13678444094405     
  4.545582492067034E-002  0.320777920429841       0.135723429855521     
 -0.361739609795617      -3.228307910504416E-003 -0.280214748096924     
 -0.270701365986264       0.218528024864590        1.19830449462298     
 -0.169079095485549       0.818034258452691       0.165966411674537     
 -0.737332633647793      -0.405514374666921      -8.779890002426298E-002
 -0.325385980151900       0.329987318237923       0.234369106472808     
 -9.168627971449489E-002  0.128260553641117       0.118285314813161     
 -0.915545223145180      -6.629241529250030E-002 -0.352718849654038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.97368316149901       -23.5396939617918       -10.9538575685278     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.63567619033455       -16.8238098320238       -14.8258718467039     
**************************************************
     Configuration num.    346
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.057761523431954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10294710061242       0.335891902498783       0.210310354459911     
  5.210722567866446E-002   8.18949629896402       0.200806652160947     
 -3.658133088413222E-002 -4.181940588692603E-002   7.78262354699254     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.04964035764491        2.45020666365944        3.63294269841351     
   6.14324949712578        2.66777409109509        3.67946114070884     
   2.15648992938594        6.49709006915372        3.71837668448205     
   1.61696541338459        1.90659614626691        7.54065552862448     
   6.10176186642018        6.90341474644611        3.87274344648643     
   5.60437025229909        2.13467313866235        7.43410323403350     
   1.51625323139802        6.01100087721356        7.61134554607649     
   5.68204234944673        6.29025459195203        7.79340721860011     
   3.83540497871721        4.34196238565547        5.68920917050350     
   7.88246594511206        4.50529652285562        5.80414190693620     
   3.79156295899742       0.199811861201178        5.64930947724578     
   7.91328890015689       0.474631222651315        5.66684599085780     
   3.86662850068917        4.53654867322991        1.75392457041279     
   7.91221725121514        4.57200886388864        1.89349453173862     
   3.93220216430045       0.264010384276826        1.73823432197570     
   7.94472852980180       0.484709709690900        1.83255846959081     
   4.21207603450954        3.94359927948482        3.63716939511284     
   3.44340098212180        2.21691928939330        5.86459646821187     
   1.89128357095585        4.69003759681596        5.32628426032219     
   7.45282523966925        4.80497487737463        3.81891909961911     
  0.124909200261827        2.27907129674589        5.22192068256776     
   5.75464431906175        4.16256648834045        6.02411386377460     
   3.63442162574174       0.413305637599260        3.60816693860494     
   4.11524267910563        6.52392560406542        5.35292849178571     
   1.72675355455275        8.05804382141688        6.06870205516131     
  0.111529430440243        7.85574942626501        3.70047823771466     
   7.71372889484494        6.43244182130360        6.29418096193323     
   6.00936024171609       0.641114949551492        5.25911905844211     
   3.53501565899976        4.72638327752224        7.61873217949768     
   3.52732435868157        2.22124184161184        1.43077810284142     
   2.04053698885232        4.74208340134164        2.08745351578075     
  0.466414045024142        3.98187421888745        7.68652449776742     
  0.229287804521833        2.30925420272283        1.98959881430479     
   5.81526480022939        4.02889716826761        1.40111665686400     
   4.42450763127990        8.25906338612432        7.66699069925855     
   4.37512442438896        6.53404034088426        2.13945548785910     
   1.88081529196669        8.06416894605395        1.53017764524386     
   7.63315739663785       0.797533659218536        7.58585587674291     
   7.61376731573240        6.45537912090067        1.55049434497977     
   6.09159759537821       0.721304501250736        2.15903423540844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.849648524054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.553489925895170       0.227239695004012      -0.306323308918105     
  8.066158352876282E-004 -0.132367927851830      -0.257335222882288     
 -0.218167632412001       0.304988947409185       0.289467093802753     
  0.498645697828597      -2.764533863417599E-002  0.258460302378994     
 -5.389142121221305E-002 -0.633809439251760       0.220279628073004     
 -1.709691606673746E-002  0.886002384301351        1.09027724076574     
  0.438928206588470        1.51094802981139      -0.130967821911150     
  0.812919073430333      -0.926852011360774      -0.634430201659828     
 -0.116865462995315       0.465004120543878      -0.415589492726295     
  0.425347146418781       0.676894743871629       8.162425146739619E-002
 -0.331356046540084       0.482997931593486       -1.80845980532247     
  0.150934459383062      -0.583086963458943      -3.125336911292877E-002
   1.45286249785310       -2.14637756995167       8.492195099831620E-002
  1.994584710080555E-002 -0.373335437568019       0.540440779593450     
 -0.335276743372177        1.05988509592579       -1.11743661771045     
  0.787124210528807      -0.178708817024817      -0.701522388033400     
 -0.972539126148717       0.371866967794677       0.806381864178816     
  0.315727654228214      -0.688371140273801       0.203161943932618     
  0.642546812172586      -0.584182352904777      -0.312870673218127     
  3.691488770485399E-002  0.108479311317229      -0.105071467660884     
 -0.107143408662815       0.237541113667307       4.289047558792972E-002
  9.998976573203060E-002 -0.376951014105073       0.153459869592456     
 -0.792139564778702       0.528965824511212       0.858711026343500     
  0.363178127226176      -5.611591678362075E-002  0.643801193304084     
  0.368380653049153       0.137337993948569      -0.326666716678276     
  0.511338902769919      -2.417071174734400E-002  0.603650056500433     
 -0.952724290902812      -0.421020902892127      -0.637146224700268     
  0.111371105850295       0.451474300726121       0.297042571479980     
  0.442324680342631       0.277855965764649      -0.195397099676634     
 -5.273641156746115E-002 -0.876533992013187      -0.131813668344665     
 -0.574331292455339       0.127482115389379       0.548617205205759     
 -0.980650219359028      -0.969419845390730       -1.15555616149228     
 -1.635107449759838E-002  8.907036867119800E-002  0.232688449523304     
 -0.232824395927139       0.348018456472508      -0.142810973162053     
 -0.380265007811107      -0.118910419955191        1.12392531837340     
 -5.948743289680353E-002  0.415464697343835      -2.680986567230903E-002
 -0.771931808272704      -0.128545745137206      -4.949199865775755E-002
 -0.243363128799981       0.360992016959398       0.623966451183002     
 -0.322741991477757       0.116270883310082       0.238930257808836     
 -0.490850780043406       5.099090820905437E-002 -0.440088465521148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0269829951812       -25.1673507875668       -12.4966602219014     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.00503851913588       -17.9237984851980       -13.3614014348847     
**************************************************
     Configuration num.    347
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.057761523431954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00906219573387       0.135718309484908      -0.102617886604351     
  5.233757120474700E-002   8.11382522386969       4.638347222427799E-002
 -3.645726748202353E-002 -4.167757785971312E-002   7.75622924278384     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.12320063258608        2.08517361477565        3.38442578249436     
   6.30974099844373        2.46765878728711        3.05553290915865     
   2.29155875826448        6.17504126032589        3.30631831700858     
   1.70560585536159        2.01660538181072        7.21065208455749     
   6.13929394789615        6.55425394186762        3.26061313468683     
   5.66456229053963        1.98982604259348        6.99475895341268     
   1.82310525466678        6.09218675162778        7.20887236377517     
   5.83115714379887        6.06100393586668        7.15695719779516     
   3.96589994754672        4.16299915423660        5.26153918350530     
   7.97731311372731        4.33353179622288        5.14468592052617     
   3.93458776215727       0.218678605682424        5.21477613480661     
   7.93040955357737       0.248241957034664        5.21137937654764     
   3.98585305288505        4.18272602153586        1.33243728898456     
  0.122835351879301        4.24073928782054        1.38217250891839     
   3.94201689259019       0.112010614351635        1.22183774847183     
   7.92052487698926       0.222034242501218        1.27136045485858     
   4.26676584775117        3.70723290542747        3.39175263067469     
   3.46568203346590        2.06202491729043        5.62262638610386     
   2.12062714211956        4.35338606806891        4.85575474519653     
   7.76690975044273        4.63642377924221        3.28274000719780     
  0.161993105108967        2.26233279173194        5.01774162688845     
   5.97472058982749        4.02171990132067        5.54650020974219     
   3.57925829336240       0.266335404759156        3.29884597701012     
   4.34948941646131        6.29524026157986        4.91727149280822     
   1.94350910139564        7.95689244406217        5.65072003649067     
  0.260013321833754        7.84532281412532        3.44983931743625     
   7.63500423506113        6.21504256310127        5.57974021951584     
   5.91721877206440       0.564723901457554        4.71154392910576     
   3.62668793175626        4.58905292003165        7.11765524325407     
   3.67742335294020        1.90092408381852       0.837258550364172     
   2.03001295518183        4.50990103247683        1.59876796965605     
  0.442711092956884        4.12114017840455        7.13556498682738     
  0.333091398038849        2.29502722384631        1.71631853271171     
   5.93481920041623        3.87209188403963        1.01993093916123     
   4.48625226467320        8.00812120479684        7.21810574844712     
   4.31895435019730        6.28924341679177        1.55737314423810     
   1.96666850317319        8.03944879719803       0.972739909640139     
   7.73586044724175       0.647816354384636        7.11373685673087     
   7.79133394556982        6.27459322476363        1.09092659042593     
   6.00313601200812       0.671626922412200        1.61748317956660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.156463808060     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315795399344295       0.912473285503673       9.383575787191785E-002
 -0.273327007279408       6.529911665803171E-004   1.32842599364814     
 -0.607081254560920       0.718407422947344       0.466043020296063     
 -0.138738094041324      -9.752665874369598E-002 -3.636330264788153E-002
  0.261371860219894       0.153375738171660       0.648101086344431     
  0.550726966509306       0.856780787401913       0.569747861335160     
 -0.333669592263786       0.331669791752567      -0.320253367041566     
  0.299302466179692       -1.05339994426376      -0.405498792230590     
  0.877081962020015       3.367312771117544E-002 -0.472525940330131     
  0.195029371605284      -4.825544958559626E-002  0.718963312393721     
 -7.126108705719036E-002  -1.77000680161780       6.614143219254830E-002
 -4.767399077226742E-002 -0.248567808998783      -0.776341598063634     
  0.199534920958978      -0.375119766781652       8.313406117348973E-002
  -1.37837409705306      -0.348698074221874       0.345481807812501     
 -4.610497617171196E-003 -0.123641398306360        1.11220739064047     
  0.890891141894429       0.428138243864338       0.167808861981426     
 -0.398668754285518       5.674670419444114E-002  -1.38355430189273     
  0.928583895036434      -0.136326251401011      -0.526604134916826     
 -0.452686002746415       0.584755878608096      -0.116795979420940     
 -0.610955617021038       0.299254958834521       -1.03865540690808     
  0.562772671008699      -0.155282103607241      -0.412444299702228     
  -1.39112342491646      -0.468763903445641       0.372393450511227     
 -0.472838047314086       0.107346403609918       -1.04482844020568     
 -0.332972568542659       0.594862548058731       7.137204223712257E-002
 -0.472511948857954       5.385024007333543E-004 -0.266710490873634     
  0.334421487551278       6.172949147855743E-003 -0.822651776192142     
  0.120564546683713       0.658934779046424      -0.448302321720275     
  0.983705103520458      -1.035215746945106E-002  0.834777234473216     
  0.677022573127065      -0.275699792826897       0.566129704255482     
  3.988244057347570E-003   1.85508097047299       0.732718006533138     
   1.68551815107079      -7.144857864512000E-002  0.282202008490363     
 -0.131506243633415      -0.911763997859990       0.867919076510691     
  0.228589268390646       7.293617309106473E-002 -0.201395794995768     
 -0.198548341429452       0.312313201491260      -0.280572346896558     
  0.141909474915810      -0.566385458108081       -1.25390913144700     
  1.862919474789828E-002  0.355929342966735       0.497393885057225     
 -0.689998057002380      -0.473233546624479       0.804934370749965     
 -0.900640560912587      -2.057693096983407E-002 -4.786659305283486E-003
 -0.442315611101405      -3.818211998873879E-002 -0.320685092492768     
  0.647069665708952       -1.13531732279574      -0.403250225762451     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.37021035920542        1.02858745905257        19.2644339984245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.63637247474523      -0.531723675251606        12.0415356777630     
**************************************************
     Configuration num.    348
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.057761523431954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92341108770412       0.264030850172571       0.125017545981368     
  5.245251580744375E-002   8.16523181240848       9.311301983497844E-002
 -3.710168833482286E-002 -4.241427323882078E-002   7.89332881805312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.67278575488951        2.13843046681929        3.02713178211106     
   6.69561805069580        2.30719684224615        2.82450905019333     
   2.76822591237924        6.17981362152166        3.17697484628633     
   2.31896740950344        1.65648508246967        6.90157682870295     
   6.57892944953339        6.54104088379029        3.15661229373772     
   6.14803076151235        1.77923010354207        7.03285305218624     
   2.13501333049052        5.89483917614634        6.93623429832994     
   6.13895077412162        5.73323368557067        7.03802591732831     
   4.33545463326126        3.95964631347283        5.08010398322981     
  0.356313175733474        3.87685201292585        4.84768602617787     
   4.49325178793732        8.11641814780200        5.11109867423582     
  0.461022137099028        8.01716309650084        4.90498445828850     
   4.34232019265412        4.06689051345684        1.03459114793567     
  0.592096855403634        4.03435575999360       0.973803714173254     
   4.44954393384754        8.05259684575181        1.18646978122632     
  0.548978402746828        7.97584448900228        1.06346351537350     
   4.77035765094321        3.56452794366690        2.89854556725606     
   3.99528164735010        1.95531333782915        5.35916102306520     
   2.53431730964383        4.30683671941925        4.65376163755268     
   7.90027568631254        4.58656062911187        2.92420422195117     
  0.808059354870744        1.99907775476200        4.53890885193660     
   6.21487461667867        3.70129890541672        5.53253557800361     
   4.19796371993480       0.328962803844376        3.08305726594402     
   4.89686246680681        6.08855648152169        4.74437927170537     
   2.38966965478884        7.67678687523562        5.21513593285317     
  0.825028679549798        7.71523649770079        3.06174872456865     
  0.131527915556037        5.89225020111726        5.25806884301444     
   6.47377438870379       0.431576581010893        4.72420455300210     
   4.08025011971913        4.41260034862067        7.00741906897403     
   4.13386778410869        1.86988814224407       0.743001463734796     
   2.51181156521134        4.47219386428275        1.63296917826964     
   1.08422960633245        3.65131574497715        7.04879563128888     
  0.870809853916471        2.09027982576674        1.43938039775749     
   6.24689983189678        3.80965318481515       0.655772995166878     
   4.71412372478381        7.78161154434125        6.97032601034653     
   4.79831861149772        6.22093008290309        1.52369435211651     
   2.36410492555408        7.71164807656707       0.773110630268657     
  0.336484667655534       0.148616501416348        6.82086289380030     
  0.205331789856118        5.97831552007883       0.706511414522337     
   6.53131374272865       0.434427355607961        1.43217505354337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.474406586982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107575935338607       0.301769457521210      -0.318928260676267     
 -0.146034907696024       5.653639980255880E-002   1.10173683337130     
 -0.394554103870266       0.357589114038038      -0.348982816617913     
 -0.713850503421296      -0.220087211661389       0.642612563354959     
  0.541785550207935      -0.419798592142801      -0.404849345669455     
  0.166565979987071       0.191977585885337      -0.341193411404833     
 -0.217191258148067       0.317765213429964      -6.039356793756721E-002
  0.739229005824595       0.499218822371080      -5.555423417529263E-002
   1.20152193372472       0.126497578620399      -0.573348653550053     
  0.652962443975982       0.656855503756507       0.463156512480499     
 -0.234034908547536       6.556852315761271E-003 -0.779724528755781     
  0.941135686043655       0.251942890889301        1.32784950730577     
  0.493990803406383      -0.294584130691447       0.868914401357894     
 -0.524616782442706      -0.261984212106010       0.930837263771692     
 -0.109958517945132        1.36962292916150      -0.587789085288805     
 -0.234832147030553       0.344494364531614      -6.605573624000427E-002
 -0.775658186900753       0.415251143531330       0.789795392671794     
  0.548634412186848      -0.617394607295248      -0.167869349816904     
 -0.360580448283775       3.250458948620315E-002 -2.770550182840338E-002
 -0.138232785515398      -0.490179557763009        1.08099585802597     
 -0.490188482966461       0.221322279718460       0.254236979410860     
  0.683270404066882      -7.345313722556882E-003 -0.341052148644406     
 -5.992033271279421E-002 -0.910298280586846       0.164646900253607     
 -0.728713605981963       0.390425521163909       0.121433317761072     
  0.112678622352276      -1.175901477125502E-002  0.349194112408849     
 -0.239777917203921      -0.278988683427548      -0.581713337917961     
 -0.194857319569885      -0.942613913836257       2.175575457171479E-002
 -9.288650483801598E-002  0.173637810761556      -0.153164525931227     
 -0.640618170535049       0.410109408760243       0.605122138034814     
 -0.159825293881041      -0.579247232839969      -0.357929222919233     
  0.841762519923168      -0.592453969971266      -0.937210277633156     
 -0.713220291992239       0.452362271586119      -0.581304454487471     
 -0.227576804440838      -8.747058716644590E-002 -0.771145231912659     
  0.342363603795430      -0.378192849159868      -0.275041635950099     
  0.286848997670834       0.130019253860209       0.658203644114760     
 -9.574257177321652E-002 -4.409508459577493E-002 -0.250018520653599     
   1.14783870421947       5.149930326695891E-003  5.287890152079238E-002
 -0.721867481307490       0.551157758907188       0.146470649715776     
 -0.349452628161280      -0.824220017646772      -0.817980337753249     
  3.964404769156884E-003 -0.329983342681242      -0.817791538400925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1777875957119       -20.8963126612275      -0.994762273014444     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.10909927513500        1.75302275708938       -8.44947522469539     
**************************************************
     Configuration num.    349
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.057761523431954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92905695278404       0.269491112076394       0.123683608638420     
  5.250890224610383E-002   8.16922325038907       8.656859733156458E-002
 -3.711575091690728E-002 -4.243034943981353E-002   7.89632061140349     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.68658995459813        2.13149431495593        3.03891943916185     
   6.70014716877411        2.30796456328837        2.81770808185255     
   2.77042794782658        6.19017902610774        3.17142848041767     
   2.31335011356083        1.67255879966961        6.90638610767261     
   6.59713281974796        6.55063621665910        3.14089693241846     
   6.15274782002400        1.78733902545338        7.02910168789364     
   2.14988486554948        5.91001889486331        6.93762277262662     
   6.13890226522707        5.73315659168812        7.02645016175739     
   4.35530905556574        3.94351639156697        5.09432302685505     
  0.335451499923176        3.88441419916541        4.83925638489173     
   4.50694860007886        8.12199749247611        5.09112477579386     
  0.468239103178280        8.00382891374375        4.90446999509983     
   4.36650074972335        4.07698925310939        1.02516642143152     
  0.595509510937931        4.03216803203669       0.967239444091340     
   4.45119901690632        8.06889884339287        1.16346573473657     
  0.557517570784551        8.00325718005246        1.06086163532620     
   4.77312850564718        3.58184163996955        2.93326762574363     
   3.98753512845131        1.95911459820872        5.36768667625636     
   2.56614641931563        4.27791896770574        4.64553572574062     
   7.92419036546563        4.62010519414289        2.93502266425049     
  0.828125089601364        1.95931380694897        4.52648750344313     
   6.23064874061878        3.67591944142077        5.53468211471432     
   4.18812555592617       0.365881216677170        3.09157311115205     
   4.90765871820953        6.09719855167178        4.70230461577468     
   2.40359774017382        7.65188655265239        5.20025501547905     
  0.823477634154327        7.71648568336595        3.08818327355033     
  0.135884465324641        5.90598912557099        5.26701979231561     
   6.45894829852837       0.449126853048774        4.72931575495999     
   4.05772701756333        4.42668703009252        6.99495206326065     
   4.11479238749874        1.88489585044425       0.762051328168912     
   2.54253475193797        4.49705964012502        1.61674949221816     
   1.10407101890778        3.62037542742374        7.03544371256968     
  0.869471902956869        2.08540520659012        1.40520633362682     
   6.25205505112741        3.80540694939645       0.639608460821591     
   4.72338079340683        7.78509449116654        6.97218827035475     
   4.81130203377729        6.22515321461889        1.50846754743258     
   2.35123804669738        7.72334288633736       0.747813685705469     
  0.334867654955654       0.168470094887138        6.84888390626160     
  0.211763417224378        5.93587339398794       0.692777924048536     
   6.51211919592797       0.401131236300532        1.43811732852992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.401487474046     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.285273107583765       0.660051842341313      -0.389207311093092     
 -0.189671764607100       6.217252716380112E-002   1.11948395218483     
 -0.240169453245876       6.903910961896979E-003 -0.264492820595858     
 -0.657007330943177      -0.306129692230589       0.599005045387489     
  0.377371084982538      -0.431933055673662      -0.452741761596241     
  0.192473268543877       2.674533001850600E-003 -0.339775345339155     
 -0.370163553821518       8.367532340418948E-002 -7.024072663579149E-002
  0.793219496832002       0.646505835156831       7.827912379847670E-003
  0.880334553078824       0.266761946724231      -0.931592559976422     
   1.00898882613125       0.265468477415093       0.505750791913949     
 -0.332720423842724       5.504548141493035E-002 -0.474075245610901     
  0.682805780687834       0.537000475532527        1.61450623343775     
  0.102052496742354      -0.279638649512874        1.16293103228772     
 -0.270750184188014      -0.367609282187890       0.837496349086085     
 -7.067567386305269E-002   1.17809226235778      -0.383469468274783     
 -0.602452517460556       7.182878802323402E-002 -4.144653895607516E-002
 -0.485970622053109       0.290906991329601       0.494385936731632     
  0.705800252932956      -0.790340399119672      -0.190577208978156     
 -0.517225355917984       0.249290575854894      -7.727072126252203E-002
 -0.111883490594195      -0.745119814962008       0.870503101672133     
 -0.707418888159016       0.411676606152349       0.315136525751387     
  0.627061181317200       0.160915287042079      -0.272132281393897     
  0.100722433683841       -1.19665779423932      -1.083942619338105E-002
 -0.693400970840221       0.437875086427655       0.350810484088321     
  4.595288981628357E-002  5.590766097676986E-002  0.457509548558379     
 -0.233899091448434      -0.303421608820729       -1.15838493085805     
 -0.245634143993966      -0.825169919378361       3.010362889215783E-002
  0.282878303669940       9.377931674293960E-002 -0.142535772737358     
 -0.272358432947253       0.333989824099006       0.660146558991304     
  1.982213812443737E-002 -0.581949868813758      -0.440264339207151     
  0.667412825562568      -0.684603422113825      -0.992435056823813     
 -0.938845433455741       0.849540200035195      -0.403432424660776     
 -0.303592976669676      -7.121036475811661E-002 -0.491925521848220     
  0.333941811490702      -0.360008816122586      -0.193814113764388     
  0.267966236572303       0.102384329264184       0.450384773213166     
 -0.155089265602803       9.692174162030412E-002 -0.298386600423410     
   1.39540126452034      -7.602263934355064E-003  0.230692696054308     
 -0.756332362427855       0.395851118114399      -0.111801471935292     
 -0.342371574332552      -0.299994418142008      -0.834607260062484     
  0.283950699796983      -5.758126540769814E-002 -0.745579764410570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.6763057863231       -22.4576108221960       -3.61372394611730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.23232119094404        1.18684674576998       -8.70173630169035     
**************************************************
     Configuration num.    350
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.057761523431954E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93505985986088       0.275093265501474       0.121747490283893     
  5.256415905700131E-002   8.17318177536913       8.022060206967639E-002
 -3.712507517065210E-002 -4.244100883197867E-002   7.89830433247056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.70022273802018        2.12582298916054        3.04841250132746     
   6.70377257244793        2.30818949233480        2.81173659389266     
   2.77297938682453        6.20008029519702        3.16464394445961     
   2.30660465945308        1.68823908621498        6.91116770306463     
   6.61472185492075        6.55954938870323        3.12448545090563     
   6.15919262182070        1.79397572078732        7.02380614360942     
   2.16423329777252        5.92479186877427        6.93802180292495     
   6.13969845447597        5.73525097039099        7.01429660918093     
   4.38057755431590        3.92787392968912        5.10401772833885     
  0.319608539104691        3.89354480845756        4.83313707471967     
   4.52137673530460        8.12655470329831        5.06771897800309     
  0.478408336919262        7.99337023510851        4.91092295761937     
   4.39116645835696        4.08603661616361        1.02062058102699     
  0.598477023928049        4.02956118661278       0.965215758497354     
   4.45123978063438        8.08889066327055        1.13790309416807     
  0.563667090513133        8.03240327038026        1.05653992021292     
   4.76894670260037        3.60159598522383        2.97784369096125     
   3.99149258490999        1.95703914837381        5.37212417339748     
   2.58764882717694        4.25289804916750        4.63559121691126     
   7.94914557071872        4.63907452783604        2.95168411817048     
  0.838215778989876        1.92781262554739        4.51923777490539     
   6.25970793669486        3.65206613990795        5.53037966512139     
   4.18195424905637       0.384109110130089        3.09466039097496     
   4.90673927199655        6.10770309487315        4.66766934448350     
   2.42038762012599        7.62821319970583        5.19271169512755     
  0.818002043069275        7.71277265762111        3.09501055617315     
  0.136381636966142        5.90221219301030        5.27606153443491     
   6.44485159218717       0.463932269934509        4.72966893118948     
   4.03236916659178        4.44448177745538        6.98945820230264     
   4.09464521651904        1.89155069246211       0.774690161860127     
   2.58028156095373        4.50982707890172        1.58401693708600     
   1.11084837775591        3.60573613556638        7.01690315943655     
  0.860720528688882        2.08180352596043        1.36328739262851     
   6.26728901335766        3.79548386211635       0.619043877018084     
   4.73692451545243        7.78947255709083        6.98049808377849     
   4.82395637331995        6.23162319197369        1.48952338815321     
   2.36052863949084        7.73186495606573       0.724830908464361     
  0.321617371230160       0.190829535919026        6.87374465987765     
  0.214218789364520        5.88577107031398       0.667100716561982     
   6.50081085962805       0.368385137599881        1.43393426378213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.409828706310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.494791530003882       0.953712446099165      -0.429147836949020     
 -0.214204577948184       5.601132984429445E-002   1.12830243275479     
 -0.106789594157251      -0.318489018172602      -0.263171791517568     
 -0.569963310155588      -0.326431146395890       0.510635505939976     
  0.220234313988276      -0.456343610647071      -0.466548624033990     
  0.204446779433424      -0.163983002362005      -0.336493537956209     
 -0.490018410889512      -0.166038744495571      -5.859997985193248E-002
  0.846904270850288       0.732823246021168       8.146121957875704E-002
  0.448675422600414       0.440183096094347       -1.18731169388651     
   1.31371263586553      -2.671952793001362E-002  0.604415039934533     
 -0.412881229512769       6.226620488779525E-002 -5.111239088834546E-002
  0.395736418426593       0.722013074574517        1.59016623705826     
 -0.154295135062379      -0.230612332229647        1.26228506778923     
 -7.401752204188400E-002 -0.545478578343630       0.620107372595535     
 -1.154573932497919E-002  0.862762700372813      -0.194652723683649     
 -0.621442638354946      -0.170884834027497      -5.733589055620758E-002
 -0.148748230675644       0.108990241225113       0.182176153163143     
  0.754726017081585      -0.915255786739373      -0.180204736573515     
 -0.488125947939414       0.378058602545985      -9.095823091476478E-002
 -9.462755535276471E-002 -0.867186176854260       0.618993665187876     
 -0.785405218046420       0.567062572542148       0.300917992323381     
  0.405610408680164       0.338974773399994      -0.222127008002682     
  0.213461665522324       -1.35116198899798      -0.155996309061127     
 -0.582811534188766       0.492484500248197       0.494399190661046     
 -5.676444544519148E-002  0.170547326150970       0.474388574106675     
 -0.200577210570368      -0.307469429631136       -1.42601684724033     
 -0.291086226585816      -0.663364494638143       3.282101011197021E-003
  0.624332645994236      -9.956065792866262E-003 -0.146244923593381     
  0.176509118030797       0.149955653119967       0.553505556264705     
  0.191833836136198      -0.507518137860612      -0.452009756977778     
  0.378779056747744      -0.672796728754793      -0.870469164179329     
  -1.05897217482325        1.05064580126755      -0.257686277481965     
 -0.289613556839070      -9.144318065321008E-002 -0.155280221303281     
  0.206196851885423      -0.308537250503485      -2.288680350390957E-002
  0.255856421167915       9.804767847891249E-002  0.124851574885358     
 -0.173421283279849       0.200497595848897      -0.290809523354490     
   1.18998183256606       4.325467256196930E-002  0.396007888136328     
 -0.664409361909960       0.210611137084529      -0.262373632122887     
 -0.346954586776900       0.240108631849950      -0.756506762969071     
  0.479873588229019       0.235981142581401      -0.620440653374418     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4803511037663       -22.0244025229034       -7.52377664656285     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.79284577557479       0.526923771202137       -9.02692784736975     
**************************************************
     Configuration num.    351
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064568322428722E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25106200941839       0.504110742340276      -0.155249250726167     
  5.262113941759818E-002   8.08495811358797      -5.447064601881867E-002
 -3.617852791167529E-002 -4.135892562019804E-002   7.69692781586874     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.77212312941235        2.18657047920776        2.73361349585575     
   7.04395119867803        2.44343592360796        2.89043444359260     
   2.94368733983304        6.16729658117813        2.64183020133929     
   2.43763551125105        1.84965520943820        6.62876065742641     
   7.03614101983575        6.55399270081690        2.51028437303085     
   6.43222315138054        2.05878784602301        6.46901190786888     
   2.36179501390759        5.70455010196975        6.69720975982917     
   6.70103244293786        5.95485325462434        6.40703583549307     
   4.68536162761034        4.23871025280918        4.60413369383903     
  0.595452483293024        4.05218479684041        4.74254856109568     
   4.65470511365127        8.14951303134909        4.55268116486182     
  0.695062047207932        7.92171355236419        4.71187309651243     
   4.70222190946842        4.04102121781252       0.698265376060217     
  0.567529768180477        3.85951282862435       0.842984679530575     
   4.79725132074912        8.14009176551500       0.687970803808506     
  0.607961198280997        7.95336326497342       0.773398042292972     
   4.97899439491210        3.69846983500581        2.71441216336571     
   4.29444853909261        1.94723452825719        5.04444897267857     
   2.86070863901210        4.41524207478553        4.29399477520929     
  0.271483706471838        4.10683941399994        2.79746318666840     
  0.954046088969513        2.11372190619942        4.29874339552627     
   6.58454391732880        3.94988879589420        4.91248712300636     
   4.20737114309240       0.377032812023363        2.72521702888784     
   5.19869286373723        6.34234999696526        4.12590094384713     
   2.51802547789484        7.70392311126849        4.86140904876957     
   1.02212292547717        7.65133646007658        2.76101848535768     
  0.159727436500489        5.85819013090350        4.94868404878894     
   7.06868920806281       0.651326884844912        4.31040609256559     
   4.44758778838229        4.60494803431484        6.51621977281316     
   4.26374257967812        1.96562004629361       0.445788881414497     
   2.74081914240003        4.22626185062788        1.01625230184260     
  0.965041380574064        3.72116561730689        6.58544417900843     
  0.782427086365657        1.96824318830539        1.05640390977174     
   6.63866434510700        3.92341863771999       0.261158344483917     
   5.16391876967465        7.91729125804811        6.55201231743167     
   5.14094450121291        6.23193422667961        1.08491268879635     
   2.61806172926643        7.70421237741919       0.538304776264801     
  0.436946971620743       0.205715066031128        6.68407136946459     
  0.162994584876978        5.71980845029521       0.596122279097797     
   6.85458324135971       0.508729335143723        1.10635983553231     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.312749468605     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.149973166792781       0.213993669384197       3.044547614152455E-002
  0.318387972539227       0.103738801797711       -1.71062747040759     
  0.253953386655829        1.09982201017536       0.253182516723944     
 -0.166422443830077       -1.43576607906669      -0.286157889047698     
 -9.707721606545928E-002  0.477844974016759       0.590545418936107     
  0.231060996879034      -0.989475090054150       0.647912311460463     
  0.468257700402698        1.76995555709127      -0.581806445695540     
  -1.46477237100012       0.446433647618317       0.672763818463531     
  0.690618228495792      -0.531816346167320      -0.482689817877275     
  0.333679555790337       -2.15260050298700       -2.17230256598116     
  0.199639405352281      -5.691400542107762E-002  0.753614550526828     
  3.531050100668903E-002  0.176589672959093      -0.673781779130305     
  0.704306069721102       0.560891279289442       0.654183091573742     
 -0.600539336878265      -0.564273387847320       0.625114960864276     
 -0.614065416768084       0.201166951423308        1.06800412932767     
  0.660302772919167       9.862817090641694E-002   1.55581989954305     
 -0.269139874324475      -4.918819840876387E-002 -0.408754379860193     
  0.154875382459195       4.775477915929451E-002 -0.278870296271354     
  -1.17599356684264       0.197974301333628       0.244004925052627     
 -0.367836676748251       0.387575854096456      -0.145107042626921     
  5.362149046489841E-002  0.180636369327633       0.993272631343036     
  0.469257451598681      -0.287212694635000       0.100755533401408     
  0.531280876127618      -0.465625453101472      -0.200203938588230     
 -0.409707766076749       3.325041462191427E-003  0.423742821713514     
   1.42785392523059      -0.576582289421222       0.913526431206124     
 -0.529017057736173      -0.371701851711473      -0.790964790129852     
  0.389222192578766      -0.113853207977409       0.441956959620851     
  -1.51420543586949       0.170004570873140       0.189716353232933     
 -0.332376834855493      -0.138704106254872      -2.456156878739648E-002
  0.531222685100316      -6.933045092683882E-002 -6.857983048119040E-002
  0.320966101498820       0.369250481607900      -2.735481172649616E-002
 -0.171225900080677       0.205782257545087       0.189104297672774     
  0.667095587393659       0.513815504856745       0.392923794390245     
 -0.231846421090153      -4.739092779397186E-002  0.508774792586739     
  0.405649584845838      -0.321104381360496       -1.45994525778130     
 -0.461682301259977       0.418749125295409      -0.181028236276246     
 -0.562138868994370      -0.569058811073274      -0.433047856436231     
 -0.654811556508735       0.269159963790620      -0.741594436660877     
  0.610118389708412       0.474048977870199      -0.425150172265012     
  0.311481882325293       0.364892318423815      -9.194918335149510E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7154997342214       -1.65389136238777        16.6733782385918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.7516817352340        1.89409824535528        21.0229027849152     
**************************************************
     Configuration num.    352
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064568322428722E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26204588053590       0.503272958254934      -0.163017702478679     
  5.261645091557145E-002   8.08318057543492      -5.593343753862048E-002
 -3.614724693640116E-002 -4.132316552700926E-002   7.69027283506684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.77655354082666        2.19120605453769        2.71281856062679     
   7.05552103725492        2.44460827109395        2.88572373788690     
   2.95062589068340        6.17715764986341        2.63217056868393     
   2.44576362878259        1.83902339080682        6.61008968415176     
   7.04072095948050        6.55628404392936        2.51624489253524     
   6.44684479102550        2.05803382352817        6.45831439614043     
   2.36334185720624        5.69516435348381        6.68020109718414     
   6.71513370538799        5.95761048039341        6.39254255032347     
   4.70496260812755        4.23165280385986        4.57187244331822     
  0.602616463456224        4.04896113730305        4.73508886518461     
   4.66574208507566        8.15047095831386        4.54583753087225     
  0.697563967881938        7.92727191997900        4.71146740864842     
   4.72200638234514        4.04855740140850       0.701608592962265     
  0.587808015852995        3.85382665186874       0.813403429656346     
   4.80531286665492        8.15018667986218       0.682329313003603     
  0.600307371263206        7.95813959316456       0.788405406400981     
   4.97530595283550        3.70291443479930        2.72743229904147     
   4.31193915040495        1.93304197054324        5.05248640594241     
   2.84367563332063        4.41390431364896        4.26916730420098     
  0.274080435043156        4.12760514285390        2.79081728926537     
  0.953117918406916        2.10771421864845        4.31372321054602     
   6.62661314900726        3.95335117082961        4.93212191124274     
   4.22340390125361       0.392679956847497        2.71121003637081     
   5.18755035660490        6.34635625951185        4.11361272016950     
   2.54442786008208        7.71082943110946        4.87371378220541     
   1.02763608479572        7.61383126429772        2.73708481744539     
  0.138737712925741        5.85875557867351        4.92274574418390     
   7.08595552951432       0.668624171883351        4.33181964108157     
   4.44212905400261        4.62848050266530        6.54955626775430     
   4.27126051013983        1.95125748226088       0.447577830245600     
   2.75730204744424        4.18289307898247       0.992619190795241     
  0.989799151346887        3.69100225900349        6.58081612635730     
  0.760277737796328        1.95294581126470        1.05489786140811     
   6.67533569974460        3.91069411104782       0.229423335592157     
   5.17224263233768        7.90398561930546        6.53234670338412     
   5.09013026398113        6.22249476130905        1.05024779464172     
   2.64948599781154        7.67299387152591       0.487968631460844     
  0.471894735567406       0.230212511733518        6.67930147584428     
  0.167852875605470        5.72575567292611       0.582347825144935     
   6.84549946566475       0.523747325875392        1.06878411831393     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.298225817001     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.193353000394136       0.240177556241334       9.410637666953847E-002
  0.375935658697724       0.174603945038280       -1.71307118979632     
  0.310193078889996       0.924716532348768       7.120134629640812E-002
 -2.293909781922257E-002  -1.51883882471656      -0.200030963921231     
 -0.145144244153506       0.367796567740518       0.234056571944140     
  0.255739832301320       -1.09514941428574       0.736031712494661     
  0.626413603432382        1.89188718776374      -0.475295541770833     
  -1.59485102887017       0.452372389608155       0.786138945534277     
  0.246904199591525      -0.271191567420862       0.374389711964632     
  0.303714416794888       -2.09984005524032       -2.11998655371552     
  9.470755713323088E-002 -4.921507037963646E-002  0.818731655597961     
  0.513354573939442       8.964526235157172E-002 -0.580628417708225     
  0.622526931196920       0.473829914482521       0.470463204267161     
 -0.840825439354444      -0.492008445710152        1.03221670445969     
 -0.712498191458576      -9.741360537073447E-002  0.822179477384428     
  0.878757728663274      -2.438511464168745E-002  0.927911200626524     
 -3.160717436978104E-002 -0.160478205752435      -0.656492652441541     
  0.170263779737974       0.281683214970605      -0.408385828555853     
 -0.624844236438785       8.732453246398846E-002  0.346549473651385     
 -0.406470521235577       0.205615137667750      -0.185070985294352     
  7.768164285293964E-002  0.182126858826173       0.682158790150050     
  5.703276792382549E-002 -0.245765691803397      -0.276077071172643     
  0.507540816374667      -0.486609106297619      -5.732360872993583E-002
 -0.241157680456563      -0.129917286145051       0.325229744086450     
  0.920411417565215      -0.557029946610281       0.619946846594978     
 -0.685943759254912      -0.149409278719796      -0.477058100734898     
  0.457855005877902      -0.132568829240053       0.492384354783993     
  -1.52971375083038       0.116827405015415      -7.813925913989030E-002
 -9.962653324110059E-002 -0.372944516836344      -0.899404675592002     
  0.560206851752169       0.123901893397028      -3.169587743709051E-002
  0.189697417187696       0.470173322624579       0.183137699709956     
 -0.306105225622976       0.455782494894850      -9.757216969518100E-002
  0.777624164189994       0.598506698413973       0.539496223191411     
 -0.438095834017706       0.163845564394300       0.766546451602534     
  0.457262930567568      -0.253895578195086       -1.41014035531926     
  1.593756264625999E-002  0.483753704662158       0.256650040177685     
 -0.794831548145742      -0.378956333149623      -4.527690059234726E-002
 -0.802950815297944       0.144543620340136      -0.651850279177753     
  0.598000504481865       0.363692013661477      -0.394646180995346     
  0.422111198508987       0.223686306841269       0.182678757199799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0807220051368      -0.105721369239575        15.4332393692736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.9568524429901        2.89364291402629        20.7041675266356     
**************************************************
     Configuration num.    353
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064568322428722E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.31218339959061       0.389926949216064      -7.739261599257706E-002
  5.299040525803974E-002   8.11694196846019      -8.921519774968452E-002
 -3.608843044488805E-002 -4.125592711135583E-002   7.67775971428257     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.03442446289612        2.37446776591868        2.54989499246560     
   7.18999056809453        2.44762646690362        2.63866889905387     
   2.98727497199656        6.38090345046201        2.65911332891340     
   2.55875314676195        1.51668159986648        6.44022334867678     
   6.99835979810402        6.60052254002021        2.73509276720926     
   6.58406355128564        1.88697813583340        6.64567633416019     
   2.44957393764593        5.74468692056095        6.45492897501922     
   6.63231027299947        5.87968729618073        6.49892604441981     
   4.82236334272359        3.97648400272029        4.59949133253913     
  0.797748549540560        3.85593317393516        4.67916411375404     
   4.88293122171964        8.17250381056601        4.56910354340654     
  0.591358242040489        7.85579490097760        4.58630318462909     
   4.85290422049033        4.20158819374890       0.775367709625857     
  0.589299733957480        4.00494420191477       0.754720929980773     
   4.82170825129867        8.21283271808071       0.755831515571483     
  0.753308855780723        8.00608247416613       0.794367486578779     
   5.07267334990504        3.60816020087905        2.58311108735900     
   4.36419540226060        1.97651562084510        4.88634491211684     
   2.91850191176629        4.37973118534411        4.23157281122931     
  0.109811144340427        4.28165062536685        2.76400652722106     
   1.05378529023309        2.04746657689351        4.10222075306853     
   6.64912175284591        3.66363231954013        4.99748531748106     
   4.37881373662599       0.319395974029789        2.79057303090271     
   5.26575795119838        6.18613294125215        4.32159526688289     
   2.52932954240991        7.62583972914635        4.96891184126705     
  0.952796393431523        7.52334882629016        2.67784519097394     
  0.314680573314953        5.72990345992910        5.03039673057337     
   6.90222170155702       0.478461122010931        4.29987236567626     
   4.50993582209929        4.59505188705516        6.43375400584360     
   4.44367095761188        2.02888494460443       0.537656147806601     
   2.96493848673184        4.62418857032162        1.00294161711637     
   1.30358914458756        3.55045126105153        6.47265780654298     
  0.860743403445348        2.07549913995778       0.992777431924397     
   6.73098299287153        3.80189208344581       0.342220591190733     
   5.22043063577724        7.90426137326546        6.45553221671504     
   5.39133672637106        6.38793902022331        1.01778808684686     
   2.65881804149288        7.88548868942399       0.387109556707544     
  0.299999232965443       0.138561911465765        6.58458832743522     
  0.320710907331230        5.90171438216548       0.439204802805281     
   6.95817826298105       0.599861844312280        1.15228737342649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.534146359954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.18105657373209      -0.343424241929742       0.574326544852938     
  0.495447303566448       3.751868175360051E-003  0.593714541600453     
  0.208592495801264      -0.795568641866505       0.451403286666923     
 -0.454781267212519       0.549313063655076       0.326172822094274     
  0.785743124009827      -0.383581504454853      -0.685303791953710     
  0.321010245684966      -0.308152375581772      -0.711556085980186     
 -6.023805972274873E-002  0.319879701984986       0.422480150229782     
  0.300107348024496       0.403263252767138      -0.436610456159999     
 -0.399702186848179       0.876779062646142      -5.735466833882850E-002
  -1.07804134025731       0.494633261028805       -1.89300185234279     
 -6.817946843616685E-002 -0.163489182889203      -5.581874337900105E-002
  0.280852024468146       0.547421673663889       0.681992046470121     
 -0.254850638796775       0.163563427356397       -1.41878160926004     
  0.362240138978248      -0.513360084196145       0.252784742284721     
  0.712545213721305       0.282890436978993      -0.540550642455765     
  -1.34897895730141       0.187359552312321      -0.886622371926109     
  0.316032263677413       0.584691389950785       0.843989993082853     
 -4.439099474806212E-002 -0.792735906170204       0.296035653244977     
  3.968422540418680E-002  0.206976614252696      -0.519199231881142     
  0.335949443232716      -0.550593140915448      -0.434728702489645     
  0.194798828590958      -0.314225518386256       0.549108113649629     
  0.535768033079996       0.188704658904266      -0.220131907633737     
 -0.334452665299836      -0.421091467164868      -0.592821550275295     
 -0.305663463672973       0.820360684791263      -0.448851752057644     
  0.169142647626360       8.172108762871634E-002 -0.691153603950226     
 -0.211469046700786       0.146946172252113       0.116700605872194     
 -0.138044815903250      -0.214991720243627       0.108475299570698     
  0.870059762664601       5.858810368686888E-002 -7.189917117902757E-002
  0.372600793978178      -0.322518959514519        1.26637234942952     
 -0.293712048369291      -0.734029070756344      -0.654320093395437     
 -2.357866559749284E-002 -0.405240911132926       0.673870653706253     
 -0.520498294887165       0.347285823477452       0.960161539996767     
  0.488697192532773       0.285304484161728       0.577620500920992     
  8.050629139241870E-002  0.839371801628853       0.544019445996069     
 -0.236361009902286       0.399777966529770       0.574008013079600     
 -0.797799636815447      -0.480487587386708       0.106174147914029     
  0.117952019787183      -0.586272286976168       0.597185717710611     
  7.954797659898812E-002  0.464163032117030       0.104881010564975     
  1.011722276002945E-003 -0.743792021365885      -0.155676241172763     
  0.645236308462716      -0.215705419352280      -0.129437320540309     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.0020534952293       -2.63543173421750        9.01740328021615     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6863139894225        10.9980390369137        6.82720249029385     
**************************************************
     Configuration num.    354
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064568322428722E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.30642599790661       0.392368640938113      -6.867585515031313E-002
  5.299499836820455E-002   8.11937524860551      -8.682161292340643E-002
 -3.610506335602729E-002 -4.127494168642055E-002   7.68129834130242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.04074141024744        2.38481902661335        2.55318222704408     
   7.19436226451280        2.46137524815091        2.62605416933195     
   2.98574617313816        6.39115632847541        2.67690011948480     
   2.55890961483353        1.51213488925605        6.44411850967417     
   6.99671618990761        6.59994291832301        2.74169428901811     
   6.57920039654885        1.88702068901752        6.65953546658150     
   2.45028718519160        5.74964843220460        6.45293494955073     
   6.62395484549750        5.87946716496379        6.51390132290367     
   4.82712929279898        3.98290728492405        4.62568774907822     
  0.798291412043007        3.87039757646643        4.69462832639551     
   4.87502688337976        8.17709766824483        4.58323628103171     
  0.593959490222092        7.83715157144405        4.58518272484329     
   4.85146011773545        4.20920133138667       0.759031449873941     
  0.600642709036501        4.01664929022306       0.740736040657067     
   4.83602021970422        8.23099615929117       0.748525208788785     
  0.758322069000414        8.01246012363541       0.784075012422689     
   5.08277195379538        3.61628501123539        2.61766879188144     
   4.35865371309365        2.00919672562673        4.87191952927603     
   2.91427200877582        4.39051718914753        4.24272152009171     
  0.124234302475568        4.28702932949604        2.75437668921005     
   1.02705903681993        2.02677832621401        4.11763861836471     
   6.65520503040593        3.65273862631500        5.03240248928959     
   4.41200804744019       0.333896558982310        2.82564071677401     
   5.26362827036621        6.17902662183439        4.29759975548114     
   2.52590216656465        7.63670680361754        4.93175325053215     
  0.918530509129754        7.54925612315779        2.70303939118877     
  0.305476776512637        5.73780586623626        5.04420353426428     
   6.92395403787567       0.526548186065275        4.29294123490678     
   4.48716875415770        4.60205792127933        6.43393396849224     
   4.43586260112932        2.02473057727049       0.574948400844704     
   2.95639514517617        4.61768076172965        1.00993423416808     
   1.32280893545716        3.58921251162674        6.49736188699735     
  0.874850146723175        2.04948180664155       0.996397731740891     
   6.71026404889486        3.78682225238429       0.351416704581130     
   5.19228598147648        7.91478087254178        6.47932359667563     
   5.38644050834110        6.39179889774014        1.01874632621015     
   2.65549674009816        7.84984687937262       0.351876310730639     
  0.288206342833608       0.121103697043627        6.60834161604479     
  0.304746771871557        5.89142651266464       0.455953888961165     
   6.94691080362059       0.606063766498468        1.16872054782030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.423675270264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16395651827417      -0.303602495636121       0.778312591077432     
  0.495719288722726      -0.147488931165909       0.895238150543563     
  0.208553341701974      -0.738336915093019       0.291817143544866     
 -0.555903900330527       0.573918495127757       0.206182768065531     
  0.736258980079376      -0.186751846412262      -0.728122969729112     
  0.445206011841787      -0.431249405476009      -0.906422193926621     
 -4.030030701225859E-002  0.526453330545458       0.506048205215011     
  0.310718363992002       0.463999605318508      -0.448052648574906     
 -0.413047842431484       0.823464908775428      -0.438731956367144     
  -1.07402843848792       8.985799799550429E-003  -2.05190619421540     
  0.122649493141656       1.219730107261697E-002 -9.251657539519338E-002
 -3.304984373823855E-003   1.02077640284969       0.857678170252772     
 -0.479154944359327       7.549555340758418E-002 -0.684603026051019     
  0.460338045882067      -0.842162719046231       0.527899351964074     
  0.583663730512446      -3.370266329146237E-002  6.303585528691867E-002
  -1.45778326511311       8.411717381971341E-002 -0.561456183085575     
  0.194670710885582       0.716733232037203       0.342036289319937     
 -0.139256694720055       -1.09416444051002       0.581472202010519     
  3.186442272931638E-002  0.244288144950186      -0.533477624675713     
  0.355781758021503      -0.537344541039536      -0.350923212552781     
  0.367884627717564       0.167170185362866       0.704829628201691     
  0.449105580682163       0.423594936645007      -0.200640092337773     
 -0.544433912226066      -0.518087865052877       -1.17038031550673     
 -0.323629115993434       0.879189288496547      -0.118234028281367     
  0.283023104955351      -1.739723571404359E-002 -0.418454948239125     
  0.155144129486989      -0.101170663064236      -0.447862625475276     
 -0.157265793050289      -0.245938082040996       7.221246838139987E-002
  0.598411498196362      -0.295187829482334       0.127879779890601     
  0.590157595925342      -0.329625910846350        1.38269197736112     
 -0.291216281383404      -0.608508108750910      -0.913795435286493     
  9.934007832035929E-002 -0.348424379273594       0.660939757621345     
 -0.588018166256524       6.648668932424501E-002  0.805460540329356     
  0.484264987229848       0.595630863945871       0.403500762436624     
  0.202099662644501       0.989800055703379       0.465688418636380     
 -0.146128940974270       0.355951211527320       0.271224057411862     
 -0.770592631263711      -0.440158586767612       4.245303170499787E-002
  0.167939797360947      -0.424143988368493       0.765612393052600     
  0.174477218924968       0.428420815626920      -0.130644730439651     
 -2.601397718029452E-002 -0.533970999953213      -0.250896095875108     
  0.627223619043470      -0.281012851384908      -0.319303562607954     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.5938023648218       -4.64663328290939        7.81104379844805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9188556984955        10.7356922455425        5.58981659499923     
**************************************************
     Configuration num.    355
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064568322428722E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.29883821969522       0.394559538592302      -6.137492346008452E-002
  5.298663890702466E-002   8.12113637692345      -8.258496013743533E-002
 -3.611859194235337E-002 -4.129040742888796E-002   7.68417652785153     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.04477794723924        2.39365903348135        2.55784938615497     
   7.19691579672152        2.47418371764496        2.61360112365590     
   2.98420832001404        6.39996471536600        2.69584421924190     
   2.55858133069400        1.50970628537859        6.44717977859923     
   6.99404409366510        6.60039883156425        2.74746808462525     
   6.57380311030613        1.88572674679656        6.67118960419658     
   2.45055655689868        5.75570948194834        6.45189714128099     
   6.61509841312015        5.88055795284235        6.52779282818373     
   4.82947607385982        3.99350346721084        4.64816658195992     
  0.793009518674770        3.88539545130755        4.70179346620121     
   4.86517400759773        8.18213961303767        4.59806085765873     
  0.594504305056055        7.82233441081848        4.58911573951374     
   4.84654403352849        4.21603597357915       0.741798964029888     
  0.613279525312846        4.02438698461106       0.729337995038842     
   4.85261402542182        8.24701728271089       0.742717588569759     
  0.755932534221941        8.01771568260519       0.772814357448020     
   5.09187101510624        3.63460187143866        2.65938845811141     
   4.34985088148407        2.02473081963115        4.86757171853896     
   2.91063991282538        4.40447361979917        4.24647408777510     
  0.142731239716187        4.28674126056152        2.74132317678489     
   1.00720727112473        2.00547761335573        4.14242872554573     
   6.66485213525353        3.64704064705685        5.06489249197183     
   4.43516879390359       0.341103735452876        2.84516226613031     
   5.25738936092310        6.18332158046225        4.27239297755254     
   2.52996955097546        7.64949949906002        4.89131279913781     
  0.886301267800654        7.57342401442806        2.72361215085101     
  0.296302456674738        5.74034360510783        5.06186014916751     
   6.95122640994385       0.571124455252684        4.28378531669828     
   4.47342011619143        4.60018699274713        6.45040308397470     
   4.42625421261682        2.01306765543738       0.599893706701111     
   2.94557537141330        4.60423365514948        1.02572461996296     
   1.33523725122381        3.62818368765282        6.53183875927884     
  0.894379879160422        2.03367470186287        1.00527742272908     
   6.69592741471254        3.78573586978183       0.367206154031549     
   5.16209180361194        7.92648433448234        6.50506722973169     
   5.37106080874298        6.38750663247896        1.01872772661048     
   2.65613021780806        7.80647817878690       0.325529271923237     
  0.278734968032183       0.109269776186934        6.63131287211236     
  0.288648233997211        5.87202331148237       0.467504796203007     
   6.94363336783826       0.608875710220460        1.17750246498812     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.339077645032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13729652537447      -0.248370646378106       0.917276435224537     
  0.496391011818425      -0.241849804690700        1.15355297266807     
  0.218553521240545      -0.709170643869890       6.385071216450841E-002
 -0.661610810414729       0.582611831938171       0.164781437629537     
  0.685238917920655      -8.588345962125510E-002 -0.838774310299344     
  0.528512991170505      -0.395993646105849       -1.04107243830930     
 -1.028085784744374E-002  0.667372596148243       0.607241489093336     
  0.347503752617629       0.487967403274053      -0.389076215520710     
 -0.376986463572900       0.715097723152446      -0.687276962467503     
 -0.977370685978662      -0.460549165699524       -1.91592104489085     
  0.230237045995855       0.116150887139250      -0.180910885935204     
 -0.125564232920500        1.40635337551753       0.900939670689357     
 -0.656941653856720       1.945865398993035E-002  1.357640433823490E-002
  0.537989405655819       -1.10017644841333       0.782239299115346     
  0.380643615990947      -0.437181669648385       0.606487285967745     
  -1.35250967470819      -6.250089180155816E-002 -0.179233901508079     
  0.105567983296960       0.695181724470527      -8.843549947888139E-002
 -0.168791973997951       -1.20198318925583       0.762921299766173     
  1.502293116734885E-002  0.232728174709220      -0.435324460637655     
  0.333102657817930      -0.488920416936742      -0.205310488904826     
  0.508893154644693       0.595087551901733       0.784728598830290     
  0.314640754845563       0.620171882474784      -0.205552174651309     
 -0.625292468139939      -0.523330026438089       -1.47074935857514     
 -0.338074560018022       0.883486690503087       0.237359649055657     
  0.311249932033078      -0.125004907633710      -9.511042266561121E-002
  0.432797951572594      -0.329595080076698      -0.887965996297029     
 -0.176168978559727      -0.182002207663279      -2.487519245800463E-002
  0.244800821899393      -0.591296780798110       0.342832490955402     
  0.693942130766824      -0.325999481353336        1.21968190669946     
 -0.241898230212917      -0.355135198505299       -1.05686000233977     
  0.220529382593758      -0.301065578685650       0.581516425869793     
 -0.647534093027963      -0.204491150915480       0.398694381970641     
  0.471969271231008       0.761614263468277       0.260078456794622     
  0.272184692936587       0.961336646157596       0.320221708196943     
 -9.906755037924292E-003  0.295001152396817      -0.109000289105384     
 -0.651553393260388      -0.317078849258535       2.639532426029172E-002
  6.274680155659965E-002 -0.194814550756239       0.857983225509376     
  0.235745717028998       0.380195837761976      -0.409669000106450     
 -6.768227399896422E-002 -0.225849066534762      -0.333671381327657     
  0.554309987966302      -0.315987513492117      -0.465784850092239     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9421628251723       -4.59078647998904        7.72744343413415     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.6824112025890        10.2516045905818        4.01681897298205     
**************************************************
     Configuration num.    356
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.059285736182391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13022149602753       0.482581016425492       4.738851929543596E-002
  5.256354770440660E-002   8.21452460746019       0.137746681732874     
 -3.681789031222081E-002 -4.208983822200836E-002   7.83295121232754     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.15062636485313        2.56306161271213        2.68598852419334     
   7.41995163510715        2.72195439121783        2.69490628832751     
   3.37003884962550        6.58987002841250        2.73107024020737     
   2.71631215141899        1.75425411321849        6.57904109524862     
   7.31901016934475        6.94158007995047        2.86636081488895     
   6.69651517386281        2.27678217278939        6.68553087077442     
   2.72385954149532        5.96623803690682        6.51915449809813     
   6.86816023122010        6.31706393888423        6.71966356980531     
   5.02907646047688        4.35533863279867        4.76467593124686     
  0.870586690644315        4.06092119734953        4.69906520140310     
   5.11669168960890       0.313201250352661        4.62410393193873     
   1.01364804896443        8.18852994783922        4.81830808127021     
   5.01649356754750        4.38746228897045       0.863849157332324     
   1.05481111961932        4.24365725148350       0.772224219528820     
   4.98084232216669       0.314891903559811       0.763371905514169     
   1.01400806448387        8.10482620848049       0.863676874853341     
   5.12391409541907        4.14651159904662        2.66511374857049     
   4.53434576559143        2.27049544645807        4.88427903183272     
   3.15349398059987        4.68909134532906        4.48657571892424     
  0.696393026732188        4.44203494595746        2.76210023088050     
   1.16957431146302        2.18313057517166        4.30933860403698     
   6.97145457259859        4.05827122900471        4.94303979696635     
   4.65358801853267       0.590092831508843        2.61621061480714     
   5.58529000260891        6.63842930136682        4.38045627514438     
   2.94893528564314        8.16314246658716        5.22677084235564     
   1.27649037529584        7.72508267426239        2.93449233506124     
  0.590831260364280        5.92760390720672        5.13888898704279     
   7.12482367658158       0.878014352340185        4.29930233151413     
   4.79622024513387        4.73637613706250        6.73213368351459     
   4.66623338608053        2.25999124813960       0.457390550735136     
   3.11479614851802        4.90644971138416        1.00355593819181     
   1.38583761345534        3.84695543406497        6.65480368630618     
   1.55957754546736        2.39637905724135        1.00870724415505     
   6.98721696512449        4.14199174139519       0.429181591856470     
   5.42015123167100        8.29853260540454        6.73713382843848     
   5.45158389925437        6.67054821715038        1.07520047116850     
   2.99082489383549        7.97587061584869       0.464683568652205     
  0.598124671396762       0.257123972201925        6.57464512858697     
  0.507164106560080        6.11417900852586       0.450812001950566     
   7.29658456747104       0.965987952146137        1.12677678064305     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.490167790769     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.584500683069551       5.057270564381221E-002  0.440043084467221     
 -0.518253224591521       0.295274608624059       0.157445276369470     
  0.461210533152465      -0.652460095071215      -0.235137950416569     
  0.495911228355663       0.830112132187968       0.686127239587423     
 -5.238564925558443E-002 -0.538227106379551      -0.617274354762967     
  0.198721652275099      -0.111693442913006      -1.177433184590304E-002
  0.192781300757599       0.330434471197412        1.19542620632065     
 -0.561051613738690      -0.361545661742834       0.411256166939142     
  0.130580894214596      -0.135399583424057      -0.518884951568141     
  0.470249654193919       0.242480404200335       0.491662111908220     
 -0.881983601364335       0.869237075115537      -0.220590213207656     
 -0.676583130432222       0.632452503717399      -4.044366087842114E-002
  0.224037942779751       0.874245937067251       -2.49713612061078     
 -0.263747603315108      -0.164275144302328      -0.291810066806669     
  0.320856669546322       0.423714922685126       -1.41358773522586     
  0.710267358115144       0.729775347974832      -0.741684051639061     
  0.646341072167456      -0.501871372376204        1.78353167959460     
  0.628270195994699      -0.757010743869086       0.402093440836163     
 -6.076104287576396E-002  0.342362740561568      -0.468149316833410     
 -0.357136845037907      -9.767796397028457E-002 -0.336683858339719     
  0.743131717097144       0.216899906953122      -0.160805204788993     
 -0.856083682465105       5.336233305053660E-002  0.310443033781766     
 -0.421449750866216      -0.386171869586617        1.07566550192367     
 -0.746464474914637       0.145520102488532       0.508157191830146     
 -0.395787535513192       -1.22948714305092      -0.936799417658728     
  0.292352470424011       0.273895389439354      -0.859049420903528     
 -7.816931789338978E-002  0.592152100153995      -0.440028766233561     
  0.572941001626618      -0.596520911270363       6.589569396772584E-002
  0.369539857436924       0.117265225238172      -0.623974536418417     
 -0.119471078535696      -0.429717913691042      -0.210954571768251     
  3.843854733535795E-002 -0.265320218692927       0.528353704191996     
 -0.131072981555198       2.853619386138044E-002 -0.398873495740297     
 -0.636979206739938      -0.478427639326139       0.399574312717463     
 -0.169228470137271      -0.178943459914003       0.551391668024137     
  0.424402981304714       0.307789916769965       2.471025986418746E-002
  0.414286834867852       6.738679509319927E-002  0.851352788227369     
  -1.13496014398947      -9.333718962432511E-002  0.577643506920425     
 -4.483593245594182E-002  0.506031100332838       0.249338021511275     
  0.382920796058023      -0.378530761253750       0.379140079412218     
 -0.177978538423491      -0.572624619464777      -6.531845963138597E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9926607993871       -35.0470326598349       -26.3057064052456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.73930286151348       -8.30509503753830      -0.180365221010726     
**************************************************
     Configuration num.    357
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.059285736182391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13019825291059       0.477285345621056       4.754610776401574E-002
  5.262806084748753E-002   8.22528002189313       0.138850648202215     
 -3.682045002276679E-002 -4.209276445711078E-002   7.83349578692637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.15802719055256        2.57261017804714        2.67541800020900     
   7.42260783684253        2.73398203303232        2.68789118342515     
   3.37560010782962        6.59322798046823        2.74202214255667     
   2.72733494825849        1.74571718650910        6.57069147884648     
   7.32323613928797        6.94835271639676        2.86620165771070     
   6.70038458787508        2.26656420292928        6.69374507059253     
   2.73919587288627        5.98108684455510        6.51951792614123     
   6.86545391416525        6.31803920437016        6.73411089001112     
   5.03266391548440        4.34127450659720        4.74730252397452     
  0.863508505058228        4.05635632278655        4.68668744524044     
   5.12427712080065       0.308788356787942        4.60326635999421     
   1.00806973849387        8.20853626116544        4.82043311699426     
   5.02861790620429        4.40533256644715       0.848198020873136     
   1.04980043561000        4.24783601974533       0.804672422086652     
   4.99262265150693       0.310151651210181       0.767716376508780     
   1.03989936364868        8.10975781615669       0.865717991466024     
   5.13725659885043        4.12724488013867        2.69659256147801     
   4.52796524964686        2.25256099053040        4.90566365146433     
   3.15789341097467        4.72054518869893        4.49639541096088     
  0.722587033053057        4.44497907632967        2.75933782739851     
   1.15088374209668        2.19511898914776        4.30127579957247     
   6.92652715829936        4.08255192779701        4.93030606631259     
   4.65893913308625       0.589163170857751        2.63062046696567     
   5.54598763141491        6.63841691582501        4.42615723913006     
   2.92831714529122        8.15493559019229        5.19251043201226     
   1.26835378136217        7.75397720544378        2.91477170713424     
  0.590413262349437        5.91575321539228        5.17515161051167     
   7.11806709911661       0.864005093047155        4.35775784816719     
   4.77385416734779        4.76114883492104        6.71730858455391     
   4.66196559598836        2.28390646798095       0.440556249995363     
   3.13914090750929        4.90674656199327        1.02447639212250     
   1.42830463366128        3.85287096626382        6.68062805105608     
   1.54510819140199        2.42455858315290       0.979053940503440     
   6.99143108543430        4.16996713190476       0.434830155475970     
   5.39558570219110        8.30956521541854        6.75565022896062     
   5.44311525258292        6.68059918774111        1.08585932677870     
   2.96766614146133        7.98772676272754       0.498952808018616     
  0.635792091138751       0.264947606103005        6.58132730255881     
  0.543118057166905        6.08256669342824       0.435746353771105     
   7.29839345251127       0.974002637541921        1.14284491156847     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.626442758730     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.516515921948198       4.848451110599055E-002  0.319581005420604     
 -0.588303029091528       0.117940467818886       0.203675878682236     
  0.342193465560626      -0.621113388657088      -0.107447384244506     
  0.467872134095309       0.973296930931790       0.742922007984485     
 -0.170078681697147      -0.551174480634679      -0.351262755469961     
  0.151859080174345      -0.111188689651975      -7.650057190458932E-002
 -3.318142248915289E-002  0.182793057461588        1.17848429889175     
 -0.543595003405392      -0.331340253752431       0.223021637400635     
 -0.329335730677940       0.173754274015655      -0.265969757644591     
  0.588194773431481       0.528901853232212        1.09530367334638     
  -1.03611980746637       0.835435776543572       0.270233532461585     
 -0.608017869341801       0.509664184954974      -9.698292862918191E-002
  5.433772060169445E-002  0.708893413095036       -1.78379248036371     
  7.050912789070055E-002 -0.102669644339081       -1.04884439175214     
  0.140776306681823       0.709790125289400       -1.35826096519153     
  0.258638249301203       0.769447901026972      -0.657160384490471     
  0.634217184592990      -0.423554309257131       0.990473306805861     
  0.627111168389539      -0.641038715830616       0.206898041527393     
 -5.330921861595756E-002  0.135033571467065      -0.681676950700314     
 -0.534908369881930       4.262703536654730E-002 -0.190902302713954     
  0.754953176878353       5.739909177503679E-002 -0.188836628604812     
 -0.184439294807737      -0.178289378919279       0.404101283508848     
 -0.346668216217548      -0.352740911205216       0.766944604046345     
 -0.331935101635090       0.261557632920559       1.356070049273885E-002
 -0.280731548609103       -1.06689885510445      -0.813514619282600     
  0.174750658669871       0.130622772985842      -0.668606190570779     
 -0.166218095519919       0.640512806130234      -0.753977270374534     
  0.640205183545074      -0.506094442500889      -0.198034776267824     
  0.672678246332846      -2.598041249956897E-002 -0.435877754776315     
 -6.116500397102474E-003 -0.657851530168188      -5.409314555279472E-002
  3.438727464484997E-002 -0.286326943151658       0.552066175531594     
 -0.288517390566302      -1.968874056156115E-002 -0.691959769086761     
 -0.438751952749189      -0.862051683689217       0.855630372414025     
 -0.277617050698288      -0.276526919588319       0.483806262436658     
  0.488041363616855       0.297211149562752       5.379866734336067E-003
  0.550170772839748      -2.440809636277455E-002  0.905482254083869     
 -0.770887175288652      -6.734719108529398E-002  0.465932735178300     
 -0.233498162337051       0.470872923756405       0.359180006285160     
  0.116101479975685       0.221204150944391       0.557063908007231     
 -8.108729025724243E-002 -0.708392996905090      -0.189899761015342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8878406179975       -34.0960136983224       -32.6579575572245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.26245762886274       -8.59567525528866        1.46468179270296     
**************************************************
     Configuration num.    358
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.059285736182391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12937952216322       0.470996899575618       4.868894266221888E-002
  5.267737238603104E-002   8.23367715393751       0.139938924669640     
 -3.681501757839271E-002 -4.208655414188273E-002   7.83234004249394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16625040924176        2.58063928008722        2.66628358718555     
   7.42479946283880        2.74533899274868        2.68208848271063     
   3.38082710435674        6.59332406048646        2.75347986578331     
   2.73919660939973        1.73703857843533        6.56208308567293     
   7.32653932784236        6.95190593220615        2.86543586618139     
   6.70387881964998        2.25493503168232        6.70047242342003     
   2.75316516368256        5.99420101370551        6.52045022043623     
   6.86170753951818        6.31603531058188        6.74964588854155     
   5.03321161701223        4.32619250516399        4.72611278956419     
  0.857466027408334        4.05358441187405        4.67814338049558     
   5.12769136356186       0.308105206378189        4.58358395975491     
   1.00021782728513        8.22939247001297        4.82351014229172     
   5.03818369344727        4.42426868710719       0.827283331213596     
   1.04379977165912        4.25074677992153       0.832875400312080     
   5.00528461524360       0.309437691051286       0.766888499918278     
   1.06719676022222        8.11471732859872       0.865723170293447     
   5.16012823599717        4.10237898822672        2.73832854363266     
   4.53272891081790        2.22729511997685        4.92771283401346     
   3.16204994706115        4.75088048806333        4.49360513577355     
  0.740701470803701        4.45019583641670        2.74945048620165     
   1.14204123888346        2.20515605795884        4.28808815166549     
   6.87677709785601        4.10258174484823        4.92211662262292     
   4.66247549888223       0.582792059162474        2.65334773136055     
   5.50136486000470        6.63889328734701        4.46923407781977     
   2.89976200268989        8.12496803928777        5.14376280215262     
   1.26452710611361        7.78018437340158        2.88900306568412     
  0.585943651817378        5.91028989860071        5.19940107261729     
   7.12275541709565       0.842125593916695        4.41514324225503     
   4.75964633248053        4.78417005197244        6.69706229484056     
   4.65925116622088        2.29876325713284       0.425701690892149     
   3.16202350133137        4.90221014710364        1.05130340084687     
   1.46431880120333        3.86168333236037        6.69080856983727     
   1.52440912420117        2.44030389420672       0.965369615468349     
   6.98731536773517        4.19120181352022       0.444900212304526     
   5.37749689247294        8.32321759381020        6.77586173495887     
   5.44353755873883        6.68540640169617        1.11232189242826     
   2.93448512039661        7.99565257815067       0.539636983928053     
  0.672391846638280       0.278784707033135        6.59051004201179     
  0.581566348765315        6.05344627689587       0.428932608089073     
   7.30022176043589       0.968629711848413        1.15656283168543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.658038583235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.442763336529438       2.992380637515662E-002  0.226942300951143     
 -0.639606476368047      -8.398896903681458E-002  0.198125540603041     
  0.205928336034481      -0.509055644147036       8.546469217819230E-002
  0.411467898111593        1.01609020244115       0.735314613481621     
 -0.217298457643199      -0.511553102709698      -0.134705425220125     
  0.126874745918438      -0.114555276715468      -0.140310921185450     
 -0.248066203256362       7.150412933841324E-002   1.06634253952247     
 -0.492975709641011      -0.270297314125972       1.184026383492276E-002
 -0.871729501713857       0.519057169592171       3.795511943811211E-002
  0.674099754133838       0.821248121995256        1.44725057469652     
  -1.07999412854666       0.678874084162814       0.712199291239030     
 -0.543492135129540       0.309484427493015      -0.271953201619508     
 -7.655044376501433E-002  0.498087099163680       -1.00866009929932     
  0.391481366736451      -0.129255227198577       -1.69912389372002     
  1.059700183053379E-002  0.805542961012597       -1.01781407757042     
 -0.430077331702283       0.830878193517884      -0.446080443084005     
  0.567527012332552      -0.362937156865973       6.355658241216230E-002
  0.535007634609008      -0.485223971876986       6.262084203339320E-002
 -0.109227989855001      -8.578105008108067E-002 -0.794477846936397     
 -0.689815542725260       0.124866422202268       0.128305799552154     
  0.741414385178508      -5.963254130140925E-002 -0.155797055081914     
  0.747401510617833      -0.401047284943077       0.509988845517327     
 -0.270335981817879      -0.258109264985165       0.275241950704069     
  2.459984229096823E-002  0.372973361740303      -0.352966615698019     
 -6.949853429110814E-002 -0.759007509689718      -0.511847144891902     
  2.726625339385687E-002  6.499215975972337E-003 -0.415372768285695     
 -0.239377029381037       0.610209670468879      -0.943883550994829     
  0.596656633747103      -0.383003676999995      -0.404652132864852     
  0.873101519747122      -0.159003472576444      -0.199441621737211     
  5.821964788270720E-002 -0.754045285605694       7.861774598087723E-002
  4.539779506806993E-002 -0.359610682482890       0.464258653028894     
 -0.387315675494909      -0.134355389132595      -0.806019295334626     
 -0.265111231703166       -1.12308619326859        1.10998188865995     
 -0.295045634071178      -0.339911633946020       0.382520143710376     
  0.495945228589046       0.223276482327561      -2.968757293135233E-002
  0.604532701224317      -4.242186703549511E-002  0.796854551208764     
 -8.175758177528294E-002 -5.039575337067703E-002  0.215390340132043     
 -0.368934075691316       0.429848771767570       0.401525318912526     
 -0.171086991692600       0.766598302656155       0.586645403004952     
 -5.604385880611235E-002 -0.743076068369764      -0.278170974459045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0628078648185       -32.7378772401750       -36.4554513014141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.71292080909717       -9.19801025093012        2.92469893121051     
**************************************************
     Configuration num.    359
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.059285736182391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12720919897849       0.464137362879375       5.050649434081964E-002
  5.271500395580937E-002   8.23962493045182       0.140130265163389     
 -3.680783993110478E-002 -4.207834872841229E-002   7.83081300874638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.17522304246489        2.58751133499808        2.65802922550373     
   7.42560639650056        2.75454620901727        2.67845898854619     
   3.38496965121800        6.59008754631080        2.76480798456245     
   2.75078079510927        1.72974363921853        6.55519214965730     
   7.32825398449896        6.95259545394044        2.86422753847601     
   6.70630650204750        2.24191036065167        6.70562632478858     
   2.76632899977107        6.00501679792213        6.52185991671178     
   6.85596037173852        6.31079262145473        6.76512636451681     
   5.02882767912841        4.31174540419250        4.70501652027022     
  0.853239617136193        4.05379420481087        4.67634782538008     
   5.12455755715264       0.310933561350807        4.56670328674588     
  0.989992045803760        8.24871601428343        4.82545165259658     
   5.04609833730632        4.44330854182243       0.801807344630270     
   1.03883405732329        4.25091536474059       0.852713872870971     
   5.01629372610676       0.313541359090236       0.763366676901416     
   1.09197392613757        8.12046385541532       0.863398630600161     
   5.18828978898505        4.07170290128436        2.77906454524293     
   4.54454960827032        2.19736906503968        4.94793981584498     
   3.16475515125640        4.77999538058667        4.47870193839609     
  0.748089558625316        4.45458192672364        2.73765000141223     
   1.14306019713795        2.21329882292123        4.27366018888376     
   6.83696292082246        4.11343758382642        4.91966999205436     
   4.66217848054958       0.568704315855830        2.67564791927838     
   5.45770883090492        6.64060717481480        4.50577912482051     
   2.86929219783210        8.07833796153459        5.08625672142773     
   1.25961224531798        7.80479758739117        2.85709556314991     
  0.576936101338019        5.91017804135103        5.20640192651787     
   7.13636034781165       0.812990705072081        4.46359155106279     
   4.75667862538290        4.80150010551851        6.67495258990969     
   4.65817012754666        2.30040744697166       0.412670574999631     
   3.18519114635683        4.88887448769486        1.08389043539315     
   1.49444334249626        3.86779480186216        6.68729121868475     
   1.49604359185887        2.43715329122228       0.971325070469046     
   6.97818279592135        4.20480481582925       0.461350124466840     
   5.36645421547576        8.33900311421850        6.79644745520910     
   5.44918095024932        6.68899734041406        1.15457457413465     
   2.90050631600137        7.99913047281471       0.581916968579737     
  0.701718906310416       0.297814325179321        6.60237165246765     
  0.616152846881153        6.03720140286195       0.430321169067151     
   7.29526379709581       0.952398635197308        1.16751559542578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.603145997549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.342132553739209      -1.503224595891772E-002  0.162923063555113     
 -0.635692618681149      -0.303604284634841       0.152172504698942     
  4.739754900544166E-002 -0.314603728322274       0.266306294588148     
  0.323448773142819       0.980295844770791       0.688406998932814     
 -0.200542005068378      -0.429433223043278       1.572088586573120E-002
  0.143596083860774      -0.122053848569199      -0.182627468182586     
 -0.444883953171004       9.862412709163052E-003  0.891288826874068     
 -0.388401364733119      -0.161720433640094      -0.205663133622733     
  -1.25347084976850       0.819039780853037       0.393939155984739     
  0.727259532328663        1.00353978521768        1.52710840939109     
 -0.964393542013501       0.392459684071633        1.07640868542319     
 -0.435974046022138       9.181308903860848E-002 -0.478204313221812     
 -0.164356675116957       0.254304598794744      -0.307485256597013     
  0.634930194045913      -0.217929403584796       -2.13456626121155     
 -3.737896920102057E-002  0.741404662270314      -0.537534253030542     
  -1.37881217110930       0.925343693049206      -0.148468130069149     
  0.465595655650612      -0.333829643673459      -0.770548718698899     
  0.378731467580219      -0.274180013819242      -3.002607155531246E-002
 -0.190002688625027      -0.314588503783462      -0.773886937967144     
 -0.786984404277336       0.168451614182483       0.484990938032438     
  0.728468650846090      -0.119349614148016      -7.353609869372507E-002
   1.57217788866352      -0.560609897100611       0.629085149895895     
 -0.225904335687708      -7.588085182509599E-002 -0.216384798692553     
  0.285449683059082       0.457663551363910      -0.566649257402414     
  0.170809345716023      -0.408427402665824      -0.112483363500540     
 -8.317353539743193E-002 -0.107502725207703      -8.362550824713880E-002
 -0.277480972879861       0.537560161083434      -0.955775048881843     
  0.366864475017913      -0.233539126138206      -0.531374217972000     
  0.919931621101147      -0.244424050619922       3.504253838643052E-002
  6.387988959519762E-002 -0.709812595192837       0.182973432995574     
  5.782625103758955E-003 -0.445491032574902       0.262671990716924     
 -0.435466497686978      -0.234475227346209      -0.760736055582994     
 -0.132010994120526       -1.11323962773377        1.13202390886144     
 -0.230257999756074      -0.355081583932456       0.224320875231354     
  0.463660429531213       7.651922746011305E-002 -0.106163492383943     
  0.591973284231528      -4.713079585615616E-002  0.524342185426400     
  0.902001245435867      -5.612519206391927E-002 -0.148589406536245     
 -0.412660684127730       0.384539090098528       0.322278398901208     
 -0.388737967713376        1.03868909068212       0.493022880938222     
 -8.854083801351310E-002 -0.686889864481504      -0.344442875626361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0487220483747       -31.8163450262236       -36.1501654920619     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.30245615920833       -9.38467448482910        3.94103061129593     
**************************************************
     Configuration num.    360
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.059285736182391E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02567930838024       0.146796597330538      -4.265814336799845E-002
  5.148781405457114E-002   8.00176073414167       7.294079579660054E-002
 -3.688342718158833E-002 -4.216475930538662E-002   7.84689408356546     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.00346817407978        2.64085829185694        3.06657132034865     
   7.94750491385593        2.74869543148810        2.98439125992675     
   4.02086753686428        6.51776945272002        3.16383108029255     
   3.64028704518376        2.34899728944692        7.08607827047557     
   7.98700554005873        6.76528835288138        3.09249040535476     
   7.70518617670772        2.27743158615614        7.01174062989627     
   3.51801348262496        6.35377455508365        6.95055531915271     
   7.60044372561595        6.25041917371909        6.98666862372241     
   5.76311529534971        4.43369527993296        4.98017377028733     
   1.74087915406468        4.44303693336609        5.22307679980973     
   5.73579545781957       0.585286088735369        4.95228383021497     
   1.81177793074922       0.488226591223074        5.00192415018225     
   5.83895776585734        4.47012383974838        1.03778476697350     
   1.78684815045336        4.43855771356911        1.18143773816012     
   5.78281540699654       0.433122074259855        1.07502879101231     
   1.75549941657942       0.424414514237074        1.11894852641758     
   5.95419099830780        4.06859376834948        3.00101979056309     
   5.44371625130456        2.47823585523906        5.28659867675562     
   3.73740411351612        4.82159045254112        4.74182780871574     
   1.23760834703760        4.72097663853435        3.08399427174981     
   2.24469820465042        2.55755153955664        4.87075886050741     
   7.62269834889258        4.13576854314198        5.28166477115049     
   5.32362142204555       0.766678401041290        3.06098839200041     
   6.21364411340984        6.65435694128087        4.64370182702003     
   3.70835903761966        8.02659619523055        5.37212107047916     
   2.22945785254120        7.97775879375835        3.08374872942808     
   1.39971931542382        6.27205230339702        5.51779887150450     
   7.92602323924667       0.820933810780797        4.54793606507901     
   5.38134073051482        4.86808216353649        7.03847644196187     
   5.47616517425434        2.45383365622556       0.790034061448070     
   3.82270418487076        4.76516231204602        1.37090253789985     
   1.79131728559632        4.02192560948605        7.16462048536081     
   1.98099552218830        2.45448542812226        1.42431932103828     
   7.74761785313203        4.34218139380328       0.661466561181329     
   6.14753347264722       0.371737222569561        6.91118703625438     
   5.99071167652956        6.57724606506966        1.44259109225794     
   3.70174558804079       0.241938572900504       0.638882349043413     
   1.36257592109135       0.658374887950431        7.01819845430324     
   1.53154886611065        6.35724194081021       0.723145062586730     
   7.93806418737708       0.828220695177081        1.48614718481818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.476449849426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25684195778871       0.195950244804403      -0.252235932337175     
  0.388039760038323      -0.279333662800671       0.447982875041340     
  0.447073365602849       0.394202723116438       -1.02533451916825     
 -0.103628533344661      -0.416183115776319      -0.112465048725805     
 -0.249745523005720       0.546885300011433      -9.189935072064098E-002
 -0.751550137542824       0.917844557993147      -0.276172937715121     
 -0.168609685468034      -6.320194732166909E-002   1.47161307313415     
  4.308543815775613E-002  0.476280588604877       8.339465733857887E-002
 -0.222170414032735       0.868608838686927       0.888695870235669     
 -0.214941105283888       -1.18400530070270       -1.29575232795674     
  0.670069321303474      -0.926997534429995       0.564876029795875     
 -0.600130993320287      -0.460062016551078      -0.454012525707679     
  -1.24481736257917       0.682096471866001       0.324544345874041     
 -0.329866107384915       0.486422066724525       2.375412441056727E-002
 -0.583452589595657        1.27337240398853      -0.263355946358880     
   1.17979968138825      -0.476652599206842      -0.325152657277070     
  0.330676425962051       0.292787177096305       7.744835021823401E-002
 -0.490921085814025      -0.773773315525819       7.021612982131441E-002
  0.995102335572293      -0.173791347294465       0.292653552986771     
  0.709757922884725      -0.658690283107927       0.291198936237277     
 -0.472597981394272      -3.241013963496434E-002 -0.243539117366085     
  0.277182238285489       0.127425111063961       0.133900353723662     
  0.320065768888517      -0.143379008110266      -0.150007622534602     
 -0.639026146622694      -0.370505189398392       0.546409692591242     
  2.712729145077002E-002  0.663361392038329       1.981549166385278E-002
 -0.658441328455735       0.268966000674265       0.597471498312142     
  0.125152015960065       0.221747495467918      -0.450498838705202     
  0.431504620834526       0.666213259048003       0.175678575154522     
  0.490506794269216      -0.116586740548563       -1.02456566529598     
  0.458924296110192      -0.681335831470158       0.170340549393015     
  0.325195501387124      -0.465012343271628       0.311116833265748     
   1.21182795690715      -0.197740313615891       -1.47648721337331     
  0.346394097487917       0.882221539680191       0.530054271402066     
  -1.05484684233860      -0.512348974806333       0.720369244033920     
  0.257731638655909      -0.664592938220541      -0.239174832507638     
  0.741030301894476      -0.145592098115094       0.115205056538249     
 -0.548834373523436       0.155781857871595       7.891922059502027E-002
  0.811808350990029       2.970661975813802E-002 -0.505108039835342     
 -0.150303014796508      -0.309603193571748       0.463905738248037     
 -0.810695935325121      -8.503496178065349E-002 -0.181865335758962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.91106696672425        16.6788808954694        4.61767913275840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.595067121932230       -7.10075573855584        6.06238820538027     
**************************************************
     Configuration num.    361
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.081763333992598E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02731572044016      -6.745374821836452E-003  0.104120724062187     
  5.280892798575250E-002   8.06200017233209      -0.126592253584073     
 -3.737994094623161E-002 -4.273236879781662E-002   7.95252664594998     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.09447122484632        2.74917818108530        2.93268391978393     
  0.164859053407176        2.79823468501128        2.91364323922064     
   4.31811258642899        6.74011186175637        2.94961291397730     
   3.82481917853662        2.45584202636908        6.97537597883833     
  5.811173393918392E-002   6.83349499167544        2.81829249921084     
   7.72172410734929        2.39366513493913        7.06587636600590     
   3.82186711262705        6.57269138005592        6.86023247196583     
   7.88475074441603        6.51316351915933        6.77552982752009     
   6.01557539793699        4.48535334126347        4.98315138643169     
   1.91931108878871        4.56044585540686        4.90629035645054     
   5.92582842546770       0.543389609979569        4.98977695803878     
   2.02817004450479       0.499675622638106        4.97531409100011     
   6.07939923646607        4.57783507496503       0.855866031869558     
   1.92900331157663        4.59760013897931       0.906892037722122     
   5.93060015879336       0.460120967393911       0.992469872720388     
   1.89618773505065       0.544484159227721       0.959047087196765     
   6.21315267925072        4.11674980495028        2.97456109033189     
   5.54537181606326        2.54867075675837        5.27941076825080     
   3.83472514131991        4.97818924636334        4.59777251460404     
   1.22606810055408        4.82996408373974        2.76260726050609     
   2.26304261706967        2.65551990950165        4.59808168205985     
   7.98955867748476        4.05307323839467        5.29290282040954     
   5.59799790530889       0.892470511417091        2.97238448891184     
   6.28599573626798        6.51776086409149        4.46303235025143     
   4.03312962811038       0.105955850877082        5.24149373569306     
   2.31594653076490       0.151832614003625        3.10788199756673     
   1.69102547256427        6.42222975953200        5.20478702759662     
   7.85831498778858       0.627332109893249        4.66094760801655     
   5.89396584752277        5.09898241026326        6.84184537383801     
   5.73407216987436        2.71922705253218       0.547546369616212     
   3.90292623702677        4.83971644609642        1.34049679700088     
   2.32059486965438        4.37241560507853        7.01670557124261     
   2.05674493787038        2.39081850654683        1.34998584513342     
  9.493236617584104E-002   4.32731485506450       0.379495521103721     
   6.27901547871363       0.214725535959336        6.99517172058581     
   6.31390594882401        6.51633838798411        1.27635809876520     
   4.01525177471851       0.401260451070736       0.459181907898895     
   1.66797948362452        1.00522771916879        6.86166136030271     
   1.82426250909726        6.79980548039565       0.523433662979647     
   7.88005483533507       0.842958010411399        1.35066605211906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.153461116184     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.261855382752580       0.438533481792127       0.103208470064827     
 -0.547191740309932       -1.35382339225172       0.302572953294947     
 -0.845690882580850       -1.02104717289366      -7.406940534449463E-002
 -0.743805955184786       0.159871459092336      -0.197311688850286     
  0.418734350622048       0.200138463780192      -0.243259256853037     
  0.669786513383061       7.834082990465782E-002 -0.584593221867496     
 -0.227661824541208       -1.40814774875071      -8.105682880422127E-002
  0.395337505419721      -0.664393713070371       0.669136624118233     
 -0.491275911449474       0.736246363906487       -1.10058401948345     
  0.387473862548053      -0.530541874472812       4.716180012345840E-002
  0.515431003573139      -0.256121841375546      -0.273906902286704     
 -0.826417221664340       0.548085295125380      -0.472283051783484     
 -0.564602414548348       0.788772782643117        1.02236426616253     
  0.389404979776004       0.475545503368941       1.395697352395494E-002
  0.555511716816724        1.17406266801212       4.448628551982577E-002
  0.339487259748555       0.758952073254402       0.351271937783770     
 -0.386716971264133      -2.116047286435239E-003  0.384335920631635     
  9.056032321939385E-002  0.523199790621968       0.378327220803244     
  0.489950937041302      -0.382946365183318      -0.164422827682044     
   1.14620378116573       0.103349436579333      -0.120663250514963     
  0.333165912787384      -0.597262798224148      -0.254080360240467     
  0.426084342316126       0.413447844475987       1.870237450570865E-002
 -0.370172556004638      -0.609518531581491      -0.559596874810211     
  1.496956376063229E-002 -0.443847180428070       0.453102867371872     
 -0.237166405422624       0.537064339102856       0.261176469290120     
 -0.280731775431166      -0.213522337376040      -0.401049752386103     
 -0.392067771794802        1.50054300311357       9.114055615007222E-002
  0.441957005506018       0.646255522150508       0.490195156582197     
 -0.757844910141274      -0.278610380148957      -0.221244500324175     
 -3.796833706003733E-002 -0.119499909095534      -6.856198753575467E-002
 -0.170424967179911      -0.202773164536713       4.607313535479535E-002
  0.925553385968911      -0.369272635863700      -0.147579179703459     
  0.869824388478587       0.957014961801480       4.688019308672604E-002
 -0.747727683236670       0.105964848839676       0.293704321157287     
  0.111645184167069       0.298161743635913       6.642734495708880E-002
 -0.281529579602293      -0.434321913310257      -0.106324525848467     
  0.206540158935426       0.223910853322059       0.962262120795695     
  0.316714884971794      -0.475209252911670      -0.392085579761097     
 -0.530214478400824      -0.939990022878719      -0.386504506469484     
 -0.386276864165345      -0.378980732732741      -0.176149966394981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8561942878110       -7.35467237976455       -20.7128757586380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.03852275123345        9.54442306032504       -5.17531712695548     
**************************************************
     Configuration num.    362
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.081763333992598E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02403965301368      -2.141133383543181E-004  0.104995311473253     
  5.283640591020168E-002   8.06321490151674      -0.130795377019819     
 -3.742196061106261E-002 -4.278040525181669E-002   7.96146626692688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.09059753819552        2.75960142074203        2.93796876396628     
  0.169200537362532        2.79543175070429        2.90795535123686     
   4.31159055963700        6.76307450734917        2.95112906710657     
   3.82502631521624        2.46182675929003        6.98470744889481     
  5.776267280423592E-002   6.84507937227487        2.81325775620770     
   7.71681019570518        2.40553612545250        7.06424053222962     
   3.81885970961617        6.56648590967175        6.86345906891953     
   7.88297299367227        6.51393829709786        6.78402017779225     
   6.00940878529037        4.47421558159994        5.00060444281399     
   1.93177616104037        4.57391406289275        4.91798883734539     
   5.89628948427015       0.564216268610660        5.00237320483221     
   2.03624188436861       0.489341596087619        4.97391447914683     
   6.05652737969052        4.59167250260046       0.858266991524710     
   1.94295622910772        4.59759609540736       0.906618895712123     
   5.91314850329878       0.447575088820881       0.979922606923003     
   1.88830069733339       0.558063949974235       0.957180300305414     
   6.21820386955516        4.10436860840917        2.98589240750445     
   5.53983238881622        2.52486533373727        5.32210249076896     
   3.84482527455508        4.98399384926419        4.63484189563045     
   1.20168492603768        4.81670827569463        2.76453816148386     
   2.26344829301941        2.68075307283216        4.58538227437401     
   7.99267870079381        4.05913831815875        5.25464508921092     
   5.58323744970703       0.926276697417715        2.97704121795007     
   6.28218432186947        6.50563208162587        4.46497579984868     
   3.99772423050754       0.124174355876545        5.27815960157801     
   2.26936817129657       0.144847190075974        3.06418541849588     
   1.72483262624813        6.45503934608632        5.20861407123171     
   7.83495025553231       0.658595753204249        4.65267948561961     
   5.94098605641319        5.11638052512556        6.84741579199952     
   5.74398338814884        2.73036450300838       0.560414112764797     
   3.89837975257341        4.80975531467049        1.31883114658238     
   2.34204199199483        4.40044515488385        7.03256515438151     
   2.04560486756986        2.38575303326535        1.36886938600507     
  0.112992712581881        4.34053580399745       0.367712064054112     
   6.27443718801096       0.254686969241730        7.02429859122353     
   6.31963014242199        6.52532326842627        1.25917719601119     
   4.02859655104979       0.434180530695554       0.458457904812512     
   1.69981125018378        1.03467044736535        6.87849501410334     
   1.79499820819987        6.83385690258483       0.517144336483873     
   7.86948981403470       0.826559127877742        1.38158774170115     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.951271508857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.268095261879115       0.374661571173277      -3.181971041843501E-002
 -0.618251995766630       -1.55151279052948       0.332962045428683     
 -0.786299273217349       -1.01836587381961      -1.163267655174463E-002
 -0.772793956433614       4.208773814087326E-002 -3.884892475838372E-002
  0.430306477207818       0.208170971775860      -0.261149503288756     
  0.671945827720854       3.587839880414956E-002 -0.453069536719181     
 -0.286531607640807       -1.16841160033802       4.151892972672416E-002
  0.477875448677936      -0.419948429728912       0.674408055362358     
 -0.258203583825184       0.868545287080248       -1.29133134410214     
  0.169896819388750      -0.514248663783081      -8.218827235343215E-002
  0.818461606658354      -0.491070007383323      -0.305834569273285     
  -1.13215174982937       0.755219508270176      -0.464343221272584     
 -0.214437039366939       0.566620197765191        1.01693434201342     
 -6.485378763900131E-003  0.454855914451935       0.148161772230183     
  0.831501767273548        1.53444945448495       0.321249918070937     
  0.281207572074830       0.833637284156381       0.396225487410984     
 -0.663495043039248       0.133798540533930       0.495928078097391     
  0.144666628580727       0.803048768047758       0.247290872190369     
  0.695252408046062      -0.298133361132399      -0.279133298065136     
   1.46175391675727       0.427216234874096      -0.181577227587542     
  0.387468614554426      -0.646546637333882      -0.150553088551482     
  0.223666211899108       0.439756503035526       0.363433427127832     
 -0.504305754244936      -0.926878944156884      -0.516304431136580     
 -0.149211619980536      -6.429984294182470E-002  0.428680665314256     
  6.312924620534760E-002  0.436453187538698      -3.903970338349112E-002
  5.328813292405022E-002 -0.283858114482988       2.092688471425362E-002
 -0.509475987332353        1.13869147871175       0.126266614937462     
  0.503640270209200       0.514756214428447       0.650277740736639     
  -1.01742084090113      -0.430051528766801      -0.304776973497937     
 -5.373028745652950E-002 -5.582210491775876E-002 -0.172947203970914     
  2.713503580884896E-003  9.684816097399053E-002  0.257086261206917     
  0.848058266923034      -0.333679448247964      -0.408026880569290     
  0.975263081097334        1.14549835824155      -5.641610842674312E-002
 -0.856717817886142       7.693339396162266E-002  0.208012364468948     
  0.264028867499126       1.326263201981219E-002 -0.214874860738624     
 -0.513078021625076      -0.479688850094310       1.686460331180117E-002
 -1.722447412587879E-002 -9.716251548064436E-002  0.890391520304664     
  0.123189312928286      -0.462361513989582      -0.471084877050913     
 -0.335907855607157       -1.35828921525101      -0.529676220411708     
 -0.446161321654249      -0.314348120152239      -0.371507260388403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.2845733421796       -3.29194424826536       -23.0374288915687     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09836995346924        8.50538644219919       -6.20026899608754     
**************************************************
     Configuration num.    363
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.081763333992598E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01918525896105       6.976058615234176E-003  0.107438029244571     
  5.285730835815893E-002   8.06376638164186      -0.134509911267724     
 -3.746014140990958E-002 -4.282405315322965E-002   7.96958917489668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08616821218518        2.77092799654413        2.94425515065928     
  0.172207439097793        2.78995099018253        2.90366639017293     
   4.30276901370627        6.78436847532998        2.95461466953519     
   3.82256472318595        2.46759689181846        6.99422672891863     
  5.926271176437281E-002   6.85652227592434        2.80734349171278     
   7.71198403928203        2.41869674953057        7.06225582104322     
   3.81460107662187        6.55891180281670        6.86651780467929     
   7.88053488687622        6.51536896813495        6.79458725962587     
   6.00119104524554        4.46685232942214        5.01400937688892     
   1.94436524096666        4.58399855511125        4.92911466303793     
   5.86960197819453       0.584217742991360        5.01342498744119     
   2.03890165577130       0.483146881676393        4.97047176770635     
   6.03204189704453        4.60583970482617       0.865684415812523     
   1.95700500983572        4.60070187073502       0.907599799189513     
   5.89876154392479       0.441827034677098       0.970199108074515     
   1.88132124399685       0.574877528206951       0.956842834132466     
   6.21381457820124        4.09335080046443        3.00248684130145     
   5.53439800777627        2.50737905705832        5.36898911259011     
   3.86040561886887        4.98099037915684        4.66699061598867     
   1.19717440912310        4.80755347368823        2.75968076976824     
   2.26886081166392        2.70312243635344        4.57090427636789     
   8.00043878916265        4.07195398512754        5.22403570465425     
   5.56214786651564       0.947547183419170        2.97134661588071     
   6.27715495465222        6.49524197319495        4.47524720981174     
   3.96174007512561       0.148625483641642        5.31762983993140     
   2.22365448765151       0.136705000487948        3.01886773692641     
   1.75317952067368        6.49552932708178        5.21777337536819     
   7.82114726083058       0.695846954149021        4.65311204646896     
   5.97114448954791        5.12920140329267        6.85770856143764     
   5.75184538172374        2.73944761766814       0.572238483536356     
   3.89075330845744        4.77805567881009        1.30398599525040     
   2.37507998596711        4.42598590077874        7.04239031658035     
   2.04840187123202        2.39780040241210        1.38575262824944     
  0.122219728214208        4.35838485167305       0.361524091178901     
   6.27280044241767       0.293713326316536        7.05068019793766     
   6.31451918730812        6.52421071393306        1.24437473292825     
   4.04002225452659       0.465483403402757       0.472317411560350     
   1.72959464419734        1.05408009763124        6.88444467611217     
   1.76028182144320        6.84316741843421       0.506309012784060     
   7.85077879498763       0.805003125528822        1.40434957443198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.806935843924     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270836066056742       0.325073306780924      -0.185368476704133     
 -0.647918221420822       -1.59661361289600       0.319562631689495     
 -0.713517060260282       -1.01032640449729       1.031968853748836E-003
 -0.753258736867871      -6.420759441313126E-002  0.151603384395582     
  0.378102065005491       0.154782180094759      -0.289069870446655     
  0.615339717236299       1.660362049866610E-002 -0.319097130050804     
 -0.308514502848396      -0.919642284511102       0.169519548138691     
  0.503239158304262      -0.223713265203361       0.718575897086898     
 -5.066156816034827E-002  0.984626108804050       -1.33184285811231     
  2.338275471655754E-002 -0.372337504411546      -0.193810120724081     
   1.03159619977084      -0.679605558575560      -0.283331443401088     
  -1.39389076298283       0.946511835609444      -0.449587791495953     
  6.611929451645214E-002  0.286243774215559       0.925990425190069     
 -0.395490173182376       0.423674889999796       0.153291853152185     
   1.02382965318286        1.76991779357762       0.568820344417232     
  0.233646636333622       0.570823273421507       0.330265849321165     
 -0.792773668777694       0.222409166419817       0.569364030289359     
  0.256596365625669        1.01590556270281       4.153847450944795E-002
  0.812390076112762      -0.193407658914278      -0.357306531464658     
   1.58620702929290       0.664725355422895      -0.129883789790835     
  0.361447726637720      -0.680290522755604      -4.157653617646050E-002
 -3.627026395169652E-002  0.436234725451493       0.632809991393597     
 -0.551265232992445       -1.16523229301237      -0.381048615225512     
 -0.259639587494867       0.297098709162560       0.342331334062127     
  0.372482394574327       0.336496858056112      -0.331267013492896     
  0.339144677260579      -0.311882818800210       0.433153191913416     
 -0.548717577001995       0.590963323897765       7.177872834435502E-002
  0.551923478643352       0.381180829472121       0.693628291848713     
  -1.20711865981388      -0.575576051525582      -0.436269035152457     
 -3.546785121815189E-002  3.756149760838510E-002 -0.238652440595092     
  0.215620991370236       0.366981859283317       0.436797949264910     
  0.666014299337354      -0.306866700945693      -0.565213144654445     
  0.921213484526431        1.06405441848366      -0.189129355128569     
 -0.815726842887358      -1.285728855167268E-002  0.113252773297496     
  0.371963519108556      -0.231350228864771      -0.430036934973465     
 -0.663945920100698      -0.380753233118471       0.176894754749545     
 -0.277447065486398      -0.402378491985886       0.742400065431046     
 -0.101053341121729      -0.384009901852521      -0.409383081158061     
 -0.112565637679885       -1.22865156414359      -0.559374565410098     
 -0.374611262443370      -0.165852328142569      -0.458156552575617     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2977679315354       -2.80372573457118       -23.3901467565122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.311819974828608        6.75703963989270       -7.34797044355163     
**************************************************
     Configuration num.    364
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.081763333992598E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01481355954558       1.364340824211796E-002  0.108990314881114     
  5.287992629653142E-002   8.06471463698186      -0.138041304691779     
 -3.748869612118859E-002 -4.285669660912280E-002   7.97566414710266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08231361926175        2.78207924918625        2.94973421417075     
  0.174269263253356        2.78205319074138        2.89973062872220     
   4.29333476144363        6.80383688733373        2.95823016350992     
   3.81877632754315        2.47353898546819        7.00264813182181     
  6.253517517429910E-002   6.86962250686442        2.79928775240663     
   7.70903904935552        2.43140438830530        7.05638890426002     
   3.81049434605025        6.55075587374667        6.86722853768497     
   7.87919562282405        6.51710770396070        6.80411188250027     
   5.99245462379029        4.46373282800757        5.01896196846669     
   1.95761885838172        4.59100758472896        4.93841632729524     
   5.84854390565889       0.602984722233790        5.01931362481484     
   2.03587788160324       0.480424477605992        4.96305195774551     
   6.00826817804656        4.62123111305341       0.877086832745642     
   1.96979401862342        4.60485674302171       0.908253665924486     
   5.89167739985645       0.444767312606311       0.962598573581693     
   1.87351286643224       0.592732376691268       0.959047518313323     
   6.20440379643529        4.08237701178244        3.02074619548390     
   5.53216958559633        2.50040604535343        5.41305858085729     
   3.88520348145365        4.97478067235690        4.69172284969811     
   1.21216905952469        4.80590661223931        2.75170689468410     
   2.27918250189879        2.71703179878906        4.55211170301871     
   8.01135312656251        4.08751735565227        5.19923001246732     
   5.53215298539727       0.953088367292190        2.95903825531432     
   6.27121910247615        6.49047392749330        4.48853664874345     
   3.93413288558329       0.177099468796597        5.35309802085489     
   2.18583326135322       0.123795320490594        2.97801947021959     
   1.77367622286892        6.53911767013488        5.22896197046585     
   7.81573174229525       0.737890481103791        4.66138062007650     
   5.98179015756638        5.13528196208760        6.86788396186668     
   5.76086845078069        2.74867895682100       0.581274023627233     
   3.88592053625975        4.75190234652670        1.29582134790589     
   2.41861924957284        4.44539323834130        7.04381232708832     
   2.06431396190859        2.42554445025400        1.39857169181319     
  0.120709480290553        4.37762162331743       0.358136726333215     
   6.27539527926232       0.326071647904989        7.06944851926827     
   6.30381210945194        6.51771970514313        1.23176465233229     
   4.04461067944320       0.492427254981923       0.498991520430027     
   1.75583986868618        1.06546095027905        6.88145566514872     
   1.72096217758985        6.83326515512497       0.490080406339894     
   7.82809399375408       0.778501524536680        1.41712182212887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.782352642251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.255100366749895       0.290304671772804      -0.337632726818780     
 -0.616842656691765       -1.41712785940054       0.308088459570603     
 -0.614424596913809       -1.00533714924632      -3.708789144733634E-002
 -0.663371906184224      -0.172519162255258       0.326312330382287     
  0.273138556582028      -5.702577459751676E-003 -0.294437240163070     
  0.501625831166152       3.525182322866381E-002 -0.225939813453786     
 -0.268945809335018      -0.662759556650381       0.274010119259930     
  0.429201347345265      -0.119263974614582       0.762347199907951     
  0.101284458168523        1.09391829882711       -1.23363987962714     
 -4.491408753194035E-002 -0.226293097105168      -0.318438945498940     
   1.17441509884795      -0.810563112019096      -0.195889072947449     
  -1.51159289272599        1.13502150576343      -0.353157442219832     
  0.291883461845628      -4.492171896980458E-002  0.738340933353715     
 -0.735772411903711       0.418674704748533       6.522571506015014E-002
   1.01706080115053        1.83624848788174       0.753380806355382     
  0.245623002718846       0.140039518057655       0.139122383041611     
 -0.783503993728966       0.269470359619195       0.595785050832535     
  0.384618814063382        1.15135857045497      -0.193738886945126     
  0.750271405676970      -9.811309956737398E-002 -0.404140128884110     
   1.52411565640198       0.759141272561860      -3.737994951314826E-002
  0.266831820160464      -0.685756709066727       8.190501734908696E-002
 -0.235723859543520       0.415989135191844       0.808988590847174     
 -0.479601741625915       -1.29950225561062      -0.192535816063901     
 -0.289793768905016       0.548930628569619       0.220569345985573     
  0.582821084955298       0.239043849968641      -0.576207127060520     
  0.517054772789361      -0.269325114243898       0.756148296475720     
 -0.524284971146319       2.210728985391693E-002 -2.282166703148999E-002
  0.578922037841951       0.251221599471666       0.618279346541270     
  -1.27555859696264      -0.656781721034451      -0.578347374541155     
 -1.329590179104427E-002  0.109329127587820      -0.258733677147321     
  0.391433971911344       0.580424934835354       0.561462297974452     
  0.388107814448702      -0.278571683718461      -0.583744640500636     
  0.720652047558356       0.721144672668602      -0.326360048051678     
 -0.627462686595534      -0.118869161953802       4.602178563855840E-002
  0.421168839332705      -0.400943234623105      -0.575858764146532     
 -0.743418539379511      -0.162831384798505       0.342559521304163     
 -0.454979979341252      -0.644659867943645       0.547744865149184     
 -0.331518072452953      -0.278297058136167      -0.260056155179816     
  0.123410450866155      -0.722624477228650      -0.476630341140956     
 -0.195842467377137       4.917273223726561E-002 -0.442940946930843     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0822583807798       -5.90687400848187       -23.1051652015776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.774139721093205        4.99128605364867       -7.83088764304328     
**************************************************
     Configuration num.    365
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.081763333992598E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02934720633770       0.181288888508014       0.161936679376291     
  5.144005967030404E-002   8.03428699800308       0.128331519986736     
 -3.715871443952471E-002 -4.247946490323034E-002   7.90546103697484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.98923118927050        3.03340462456637        2.99457221628448     
   7.97812428312819        3.20375477689019        2.93219050871827     
   4.00036255893264        6.96670664056983        2.89511990914760     
   3.84371087374979        2.65468381632891        6.87999475276234     
   7.92613934221270        7.15262356544791        3.10778477665650     
   7.63079782366678        2.63177821527356        6.78978028349340     
   3.74351863275697        6.76106998033210        7.00498544758734     
   7.91487824704442        6.66683713952809        7.09967836686200     
   5.66249893784824        5.06160838785923        4.99094029262332     
   1.86178693279817        4.74457016014974        4.93483002641625     
   5.88066321889752       0.759008691430680        4.97105992021013     
   1.88112279998322       0.734745967127684        4.75376743062654     
   5.81363244830895        4.83760152947175        1.04830163405941     
   1.85407087027319        4.72534692891704       0.932050035433222     
   5.94019117396970       0.889623747869302        1.06711688473254     
   1.86587919894263       0.776090502343115       0.923122090792931     
   5.96892671561705        4.43636915983615        2.87524178300529     
   5.51971066255710        2.92956580744431        5.29640228377113     
   3.72239280894379        5.13901059885615        4.54321859328958     
   1.43179652112403        5.00652829021409        2.82636362068317     
   2.11832393502568        2.71713526330088        4.47915304272516     
   8.01565012655781        4.58075058386919        5.33760541064520     
   5.51327239376157        1.09514936118592        2.95529183353511     
   6.11458009317149        6.98890518268324        4.71584674696005     
   3.99508469070739       0.461005884934240        5.23029566442116     
   2.04405404724018       0.399580862541630        2.78524573651542     
   1.52587765224853        6.88031570341035        5.18489238387340     
   7.71558278363243        1.10249649839241        4.73080202377224     
   5.52372694001074        5.22123311483120        7.02784771455278     
   5.58091122093027        2.73978268836333       0.696284168846904     
   3.81601314962930        5.13241989285727        1.25360558501288     
   2.43452263679836        4.61047664259355        6.91431458759545     
   2.26321184271833        2.78191913767417        1.16423279113479     
   7.89285158939939        4.57088136288563       0.522432304066140     
   6.33606949340410       0.523341833580129        6.99218258918758     
   6.21244955342562        6.96201199528189        1.39283773434619     
   3.81832449444814       0.600939654146198       0.570105854482891     
   1.60050606015275        1.03782764506318        6.84548770136653     
   1.48091826137928        6.77887024540361       0.695943991089822     
   7.83648344191114        1.25431195868615        1.40063820027114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.873335029843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.198808533732713      -0.522308349766293      -0.443791376984447     
  0.360076216327662      -0.976334702885325       0.424761397218729     
  0.206564522953318       0.160704959595224       0.283897451211377     
 -0.864080019588974      -0.395189732395797       0.552787896570260     
  0.725287740645052       0.328059282477321       1.383013118622454E-002
  0.324644203931548       0.477851510456412       0.645219938504720     
 -0.289270542363812      -9.246529362105127E-002 -6.643026042931356E-002
  -1.05770534974308      -1.420285069705001E-002 -0.528056309419692     
   1.51525072951585       -1.50328456638138       0.296182138565498     
 -0.184132352266425       0.337201073564525      -0.390414218864266     
 -0.919836382911426        1.69063419029664       5.604547868100234E-002
 -0.404024329803116       0.353491018457818        1.00772846267408     
  0.278551691810692       0.548693893543303       -2.16010875502373     
  0.387242086252742       0.421991464746465      -0.683423619028535     
 -0.677645059786234      -0.410903409330882       -1.08425278420522     
 -0.606718385635008       0.722963669529297       -1.31245953979871     
  0.606649738096416       0.432617645698110       0.950095351470845     
  0.343877862353748      -0.623705850966403      -0.329291503441245     
 -0.221995989472546       0.173749183907214      -0.359833375443844     
 -0.467358593021816      -0.221528988995582       5.657355712962071E-002
  1.451108029762128E-002 -0.521773167656853       0.210363034693733     
 -0.423742650491055       0.291549311843465      -0.185846651458354     
 -0.499778933095908       9.479593891804406E-003 -0.299058763248544     
  0.253448417906832       -1.79735850373075      -0.593877910998328     
 -0.655338961212509       0.279518019693020      -0.111665804159386     
  0.215588767096705      -0.355619333088790       0.403287108068838     
  0.410901648872790      -0.389289068465908      -0.122512277408206     
  0.825825804816136       0.676156235621087      -0.713815078368312     
  0.203974488895274       0.177921660032711       0.531537661825824     
  6.000438720873301E-002  0.326622226890897      -0.166236095291699     
  0.732342601917982       0.299740467028440       0.821391859389981     
 -0.708284331959141       0.109366993369541      -2.811445201941642E-002
 -0.484238483279473       0.417390323694979       0.512467508088109     
 -0.273644589653375      -0.153228302638769        1.04014706627961     
 -0.412793268462695       0.311110834442901       0.230545977521394     
 -0.220455645031364       6.679078177836864E-002  0.600538727913666     
  0.299355309528037      -0.778030986040228       0.459114728226061     
  2.001873691765223E-003  0.251191118559936      -2.883848164976268E-002
  0.668435646417711      -0.224351256748092       0.307916535439444     
   1.17706702453899       8.074447175037036E-002  0.235832212286548     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.41801368877795       -16.7697429385369       -8.00966264457409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9417247233727       -2.58989517935214       -4.53092644832735     
**************************************************
     Configuration num.    366
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.083003529986538E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92923901717649      -1.355959834063027E-002  1.353155760973991E-002
  5.199138616268680E-002   8.19065853408790       0.227248676951754     
 -3.738724728010142E-002 -4.274072132537358E-002   7.95408105773025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01773312855921        3.03544158752623        2.85074613251111     
  0.146466912429227        2.92393759418663        2.87886574247341     
   4.05333767052003        7.12013049116411        2.98822679511774     
   3.56600360003011        2.60861683554704        6.75525221674381     
   7.93472875799992        7.02625904223818        2.87474258597027     
   7.31998781691475        2.86413699244440        6.93780311967974     
   3.45361802497330        6.71370942278655        6.88677541587816     
   7.48966920016688        6.81689176461060        6.76507772961977     
   5.77717597435147        4.88603872961540        4.84162118080344     
   1.71495216102790        4.79974131343043        4.88530492313545     
   5.71021304282596       0.767283658590665        4.77835841416703     
   1.76829477676933       0.747558951393097        4.71683007199076     
   5.74056184615599        4.92810816207708       0.964303367637694     
   1.79494358539158        4.81556829639945       0.775322880025662     
   5.67276328651670       0.733936171642337       0.707750323771364     
   1.74978347152969       0.804486771168601       0.665986478751402     
   5.97809570096959        4.63650450314881        2.84082423777558     
   5.30159658382748        2.95436632437667        5.13037927655264     
   3.57800753317146        5.28830992852526        4.43147132528059     
   1.16912271012975        5.08944329231129        3.08606311505798     
   2.09491988308498        2.57666405199635        4.26403309712209     
   7.77581562485866        4.28492662908209        5.19954361837566     
   5.26163060680550        1.08627080836074        2.90866027656141     
   6.11266760702872        6.72677925835476        4.62270564166190     
   3.61967419296098       0.354061853807239        5.11503154905981     
   2.03015956305060       0.221652565532602        2.64123833281987     
   1.40160877499225        6.94279159446170        5.24491817461638     
   7.65629335960457        1.00310772998910        4.30788639219581     
   5.48570281290332        5.20393631107626        6.94148857871571     
   5.34354037085899        2.68623056661078       0.648549158682249     
   3.71776812201932        5.23265570620834        1.16330255389296     
   2.00998553069342        4.40280416661602        6.77382699427033     
   2.13263470641025        2.96713511294637        1.24493909215560     
   7.70952854321653        4.47328979242541       0.678913742237984     
   6.07225441643287       0.564122430619524        6.70011466725102     
   6.01754055207891        7.01514932363655        1.28197226265886     
   3.54890669537996       0.484171720844316       0.215363262873333     
   1.39958934875567        1.14089478238198        6.60543223841658     
   1.45423272144488        6.80403273006438       0.495994655192096     
   7.80030359825194        1.11970749589526        1.08279343951965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.157847343995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.627942029269884       0.476529336425606      -0.390362860431632     
 -0.986087588996527      -0.185067125587709      -0.712359063345243     
 -0.694016768516117      -0.719531597318231      -0.313486871558943     
 -0.306565829555998      -0.467509739039436       0.273330795510754     
  2.587015675574008E-002  0.596432223022163      -6.194928412322440E-002
  0.853664366629752       -1.32591048412777      -9.892021933915172E-002
 -0.111198705726200      -2.675141784802294E-002  0.156071997614202     
  0.701357917123663       0.109016856392224       0.816152972608236     
 -0.771205827527250      -0.874974382147717       0.185924795923562     
 -4.958776176581552E-002  0.342661484578206      -0.265254693963569     
 -6.140575179616913E-002  0.346613741810312      -0.264780566648119     
  -1.27940882935111      -0.866610946673842      -0.428573603951721     
 -0.252605183578146       0.122286407440787      -0.572898215560634     
 -0.340758332900509       0.729312186246024        1.24347849986706     
  0.204809234073329       0.604217234536914       0.968510831488743     
 -0.892731548251029      -0.238298905532871       0.240829999808080     
 -5.192219894033508E-002 -0.502606779664610       9.983521062855284E-002
  0.183565340998603       0.203828969903221       9.904179872229729E-002
  0.360891810994803      -0.409268149181242       0.688562083105274     
  0.624385775561760      -9.534038755833345E-002 -0.654399519683177     
  0.359971705700359       0.405190679907419       0.605738896208767     
 -0.225151761946334       0.570332026693236      -1.465921943814559E-002
  4.642455972636472E-002 -0.905537797581763      -0.670468365207946     
  2.419378622741388E-002  0.771085059687801       0.102083960653603     
   1.53354995028129       0.123448505066450      -0.167126069070131     
 -0.138691129690131       0.232246192761698       0.178617504059682     
 -1.764661437808763E-002  0.475059473728853       0.228987841703277     
  5.719379560270690E-002 -0.398323407757578       0.305416311785935     
  0.253798786287030       3.795901100533139E-003 -7.956725601524232E-002
  6.845236742656308E-002  0.105034145214298      -0.798122755324304     
  0.683695187491176       0.205818890449327       0.187585458761830     
  0.697455588268289       0.179350661658839      -0.842479507478683     
 -6.318141798410581E-002 -0.414269769500256      -0.331056206500050     
 -0.440202246557773       0.338310786783804      -7.962813075101495E-002
 -3.466261819675544E-002 -1.722185894259336E-002 -0.290302972304585     
 -5.010212397328982E-002  0.508883367814930      -0.182815203521086     
   1.10034800494905      -5.183334518349132E-002  0.333505287006585     
 -0.184254461254751       0.631894129224104       0.827147011718018     
 -0.155821452313256      -0.539052645534960      -0.227501830310380     
 -2.424589384507831E-002 -4.124703758345622E-002 -3.642910969332189E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.42902670622582       -30.5035895281927       -12.7742617808153     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.79115017766469       -7.09118923913503        2.33193238875784     
**************************************************
     Configuration num.    367
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.083003529986538E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93447584548805      -1.913976960178763E-002  5.382825980813556E-003
  5.201457201322614E-002   8.19396202802667       0.226865268642173     
 -3.739593093518519E-002 -4.275064839165469E-002   7.95592849238714     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01794588033214        3.03544818440127        2.84341195234083     
  0.138090708799508        2.93299431471352        2.87786322498069     
   4.05679895085955        7.12643593335220        2.97989159626438     
   3.56094684186324        2.60907237706034        6.74668310097957     
   7.94469062184116        7.01348757314346        2.84255702868573     
   7.31995842705457        2.85660741471282        6.92600671872804     
   3.45558764005915        6.70715085462719        6.90349518917836     
   7.50410667445191        6.82774063014827        6.75246133947715     
   5.77401068837607        4.88490531051666        4.83007398990989     
   1.71102953330384        4.79887869080715        4.88688017063509     
   5.71983243220962       0.754911530892929        4.76527097666840     
   1.75034203717183       0.758354222572434        4.71942143559099     
   5.73632943945431        4.94284782118077       0.975793545453998     
   1.79128951100107        4.80963586221142       0.774072356119688     
   5.68303011918925       0.729322804398579       0.693648492943330     
   1.76725576649749       0.818341417715920       0.691380682491834     
   6.00214629468608        4.64859323385988        2.84792467226625     
   5.30343155741647        2.92680247277383        5.12661384945360     
   3.57833544531356        5.25143754231719        4.44188646738718     
   1.11423029710249        5.06978892815185        3.13309416874523     
   2.07821296468721        2.56037309364638        4.24594088497623     
   7.75679987605088        4.29999956609527        5.19279447807590     
   5.26293715286564        1.06661318669176        2.88735637301123     
   6.13075961891867        6.73210327629501        4.62566166061347     
   3.66631220264324       0.365154293358231        5.14257316304683     
   1.99956745107055       0.215438260334158        2.66877726239518     
   1.39285827255975        6.98612042388556        5.25898308237252     
   7.63210775334730        1.00196503344149        4.31586949947654     
   5.50549553092031        5.18202399243053        6.89801412296438     
   5.33568757713452        2.69377478178173       0.642311636388215     
   3.73439314211355        5.26006339094010        1.14538039933540     
   2.01559476227967        4.37561263174099        6.76063625180297     
   2.13117881326923        2.97195920498218        1.25035411995911     
   7.69538681389630        4.49625024919169       0.663475690386432     
   6.09307566622364       0.523512848758820        6.69702010620902     
   6.01186259050609        7.00759627787580        1.28701899082024     
   3.57753768537590       0.498526096890606       0.184313002796329     
   1.41607019911984        1.14964473482476        6.61814058228677     
   1.45938116724571        6.76901553600997       0.481593132630985     
   7.76188250153949        1.12091057540047        1.05598599673494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.145338378003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498953806374056       0.345666215926872      -0.203337248375730     
  -1.16138398421587      -0.374962686500681      -0.595287216121105     
 -0.643952863524528      -0.730551781584966      -6.680442843628462E-004
 -0.103762013345372      -0.569463485050975       0.121994487984799     
 -0.190729450045350       0.620473109763185       0.188661951054449     
  0.763855208307912       -1.13918760538115      -0.158172971927356     
  1.303656252347597E-002  8.969981864120835E-002 -0.178119764511653     
  0.607073230543782      -0.162118781834151       0.713236048987275     
 -0.676227118917665      -0.811275532817002       0.408320469674414     
 -0.208140991116592       0.243270128347015       0.105975635439057     
 -0.252607311547313       0.328157776658064      -8.742161773755276E-002
 -0.803716659424034       -1.17118217126607      -0.242128131364302     
 -3.577268053460120E-002 -5.165489819281420E-002  -1.02966414683579     
 -0.355225828668569       0.755667360489999       0.931182914727045     
  0.116265919436887       0.679847889532722        1.00172754903116     
  -1.07881284531854      -0.197132180639429      -0.127766230494154     
 -0.252651133169514      -0.553485765871757      -4.319519720135147E-002
  0.224438292266880       0.351319762617166      -3.917261191927516E-002
  0.318234445496106      -0.154076454938502       0.383354068260933     
  0.891394173483841       0.140684125387095       -1.24012878657276     
  0.451701624703571       0.594977959894927       0.555053367079276     
  4.737121133604867E-002  0.377864860588053       0.171885843454031     
 -7.009147454045697E-002 -0.801931467488412      -0.557255959466985     
 -0.120303951316688       0.646924551420579      -0.115964982000808     
   1.17607751200783       6.008077494953887E-002 -0.395371354949564     
  8.088777750101148E-002  0.208407118612766      -0.215896968808483     
  0.173267297808240       0.224016592700314       0.127988872478209     
  3.138295955335674E-002 -0.269353439360700       0.218821187580687     
  6.417323024981143E-002  0.100402131984447       0.354486451372792     
  0.128579202602294      -2.615309376972594E-003 -0.740393552351495     
  0.482715904972345       9.438782012073567E-002  0.308990913325431     
  0.540317267284046       0.337689420339115      -0.495746087991187     
 -7.700148769985765E-002 -0.423365741369393      -0.266130179754839     
 -0.279305382623864       0.219752188884607       1.876176015990445E-002
 -0.124151452765464       0.256007068837196      -0.395035490748319     
 -8.290450683291015E-002  0.637829997087796      -0.231053072068961     
  0.716010555745750      -0.134417336836625       0.754591460480928     
 -0.256251203145889       0.656341150117177       0.968263918750048     
 -4.555023920989292E-002 -0.310624832968302      -1.312952930702653E-002
  0.513528475544048      -0.110218291600220       3.851769288581454E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9725424960828       -29.8457087482975       -13.7286965340131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.74504361794066       -7.02635163219067        3.87939427759038     
**************************************************
     Configuration num.    368
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.083003529986538E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93891143787184      -2.338603609422708E-002 -9.254227266137366E-004
  5.203715060889608E-002   8.19652384349468       0.225582366106283     
 -3.739321356031212E-002 -4.274754191639881E-002   7.95535037495125     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01709244673052        3.03610523731971        2.83559777286736     
  0.126844533769202        2.94167020446543        2.87446211763522     
   4.05896952721086        7.13028187288061        2.97116117106427     
   3.55699173384805        2.60892463102529        6.73758767446291     
   7.95203930028106        7.00191522588210        2.81162064131023     
   7.32020485160352        2.84832818445251        6.91376122851516     
   3.45742655359700        6.70091497488766        6.91822548055618     
   7.51882106236194        6.83854865706491        6.74071064404301     
   5.76902429651466        4.88073577961856        4.81939255240040     
   1.70452933101610        4.79797501984996        4.88644947707465     
   5.72731798636497       0.745269556408268        4.75256936484901     
   1.72705294281451       0.762989310751021        4.71959497716927     
   5.73195884947058        4.95829527067400       0.984982755719921     
   1.78588912222073        4.80634036730907       0.776916701411727     
   5.69389543789509       0.727063146996927       0.684453662506087     
   1.77817773750371       0.829967985092519       0.715602415741170     
   6.02251710210922        4.65420424086852        2.85947862274045     
   5.30925280505027        2.90064318180335        5.12342619032675     
   3.58471621792779        5.21150416362108        4.45879090624919     
   1.07532865158812        5.05033386981110        3.15782118327997     
   2.06980753542673        2.55456407389868        4.23951783966673     
   7.73650367534348        4.31930110136534        5.18873347017832     
   5.26651595004508        1.03279867257050        2.86245473003589     
   6.14674546595505        6.74808731964468        4.62153891746617     
   3.73155501749863       0.376417270910543        5.16456264866907     
   1.97029359556386       0.207050453498899        2.69374980238002     
   1.38543907758267        7.02989973222738        5.27443627551454     
   7.60746723239569       0.998125328621731        4.32859769454060     
   5.52873802733118        5.16288858465610        6.85399600442929     
   5.33018497197672        2.70225717291678       0.625233373054358     
   3.75687770468254        5.28922397880696        1.13089171851694     
   2.02691310919714        4.35324150821827        6.73930028291317     
   2.13200670077145        2.97213072770993        1.24958718836743     
   7.68172889414032        4.52427339699136       0.650739712890387     
   6.10873729571275       0.491146139962916        6.68572114809591     
   6.00645368728474        7.00940008119915        1.28760120387577     
   3.61945491233895       0.509610684556592       0.164651314716249     
   1.42879712606892        1.16267639413914        6.64498408003889     
   1.46524062055257        6.73035955204133       0.464466168133951     
   7.73041871694676        1.12465348262587        1.02673226413611     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.066598100675     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.379474745124037       0.136650677527533      -8.398500951760937E-003
  -1.24418575931681      -0.579436597118434      -0.422746263212484     
 -0.565310809689749      -0.689143505332604       0.281448988786352     
  9.211988551766818E-002 -0.715852136689584      -3.516705682696282E-002
 -0.410930384714606       0.611487912125983       0.432297303468665     
  0.675112254114677      -0.974337847143442      -0.224579090819539     
  0.197449791013963       0.261072662689863      -0.506052040533728     
  0.435593490557921      -0.393826505557005       0.589945042440829     
 -0.572912523800050      -0.565766630965696       0.610739975098229     
 -0.234041304136386       0.126530744459916       0.349653026169286     
 -0.436863125657573       0.253783184455887       7.449576996110248E-002
 -0.332596390295365       -1.18222855808379      -1.665187995620169E-002
  0.212966421857144      -0.229797482536262       -1.33874254852866     
 -0.318032128199837       0.656006439109203       0.591795109211195     
 -1.702716932357652E-002  0.757488068850418       0.927770774635079     
 -0.968571031487013      -0.149773293114315      -0.492819271143119     
 -0.409161498461150      -0.580877786147916      -0.295871206101129     
  0.259299768869974       0.453848438468780      -0.190059803925421     
  0.196779162267916       6.144897371443379E-002  0.100360531089169     
   1.07401028893049       0.372783259995466       -1.64860420713380     
  0.433735378007049       0.664776986300275       0.441556845660584     
  0.364275399412924       0.215624324809914       0.282230902186803     
 -0.196190629790485      -0.540288897392236      -0.489721584428511     
 -0.237461259777410       0.357081119810527      -0.280300956077738     
  0.726242104414180      -5.474140264638374E-002 -0.550579682174966     
  0.238550660157539       0.200034361533547      -0.612847752363125     
  0.360722466716905      -7.973572839341381E-002  8.625330145588040E-003
  5.887470276619642E-002 -6.270738357208905E-002  6.257042920070363E-002
 -0.135215081770301       0.205768839836251       0.725147528789249     
  0.203386365318016      -8.550727301164798E-002 -0.584989303038222     
  0.273706828012718      -5.154087200521418E-002  0.403065104618199     
  0.332366734439199       0.532703476485609      -6.623924946433832E-003
 -0.108301283487734      -0.328896861511350      -0.179573077266343     
 -0.188932486573311       9.043274246532612E-002  0.111863966516374     
 -0.155272629555972       0.487371867752828      -0.313413728232082     
 -5.445085433785777E-002  0.657633488493924      -0.260638195552312     
  0.223791418140959      -0.231151546156903        1.09102268924089     
 -0.258963746725610       0.606642666172030        1.01125476092781     
  4.739951675412177E-002 -7.208998016564236E-002  0.190449258200575     
  0.826525556816434      -0.158509094474077       0.182831843996968     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7436072240237       -29.1108609572363       -15.0332701066032     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.99101107837573       -6.86372443501217        5.37576900357764     
**************************************************
     Configuration num.    369
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.083003529986538E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94327220454973      -2.787644950780660E-002 -6.949332583916737E-003
  5.205738502779117E-002   8.19829249951333       0.223700783951317     
 -3.738980092610878E-002 -4.274364062764719E-002   7.95462434211875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01673578198024        3.03508777835285        2.82833055249362     
  0.113776406150711        2.94947482364872        2.86946196302022     
   4.05919889627712        7.13256674095861        2.96168447760428     
   3.55377236996564        2.60699489321598        6.72863136317394     
   7.95789597255825        6.99021197085250        2.78207486757556     
   7.32045212527675        2.83844306317992        6.90001938481560     
   3.45960419122884        6.69444900452218        6.93134215220452     
   7.53423546480307        6.84674479102748        6.73012459595813     
   5.76271662427529        4.87325825865466        4.81013619058043     
   1.69745106243130        4.79593532168132        4.88695127380948     
   5.73147595810643       0.736663566606278        4.74066109870501     
   1.70316709867993       0.761610713924073        4.71791129739535     
   5.72898864681175        4.97107742730976       0.988825738711737     
   1.77903798901216        4.80462693144746       0.781397627196009     
   5.70471713680579       0.726094411789619       0.677719869864545     
   1.78440444191849       0.841661468068473       0.737017300042580     
   6.03737192767399        4.65237760886830        2.87253682941117     
   5.31932824802044        2.87709508812579        5.11788036490456     
   3.59509902808492        5.17241676527313        4.48060300561035     
   1.05481755251965        5.03859341225226        3.15733662952100     
   2.06595608682394        2.55965003975869        4.24589048701763     
   7.71837402847551        4.34395724053749        5.18997654272785     
   5.26589562095809       0.987559006610686        2.83537118700811     
   6.15968624791074        6.77237020485111        4.60916811509775     
   3.80713554892340       0.385164792256869        5.17966016976377     
   1.94868384808094       0.199810494555855        2.71248805252478     
   1.38575817267850        7.07181764383017        5.28978164660470     
   7.58506249252695       0.994582712982972        4.34538795251653     
   5.55285050683702        5.14551805525547        6.81451685184347     
   5.32895596087232        2.71197775933348       0.596534732694275     
   3.78101920061710        5.31892446766066        1.12024567254190     
   2.04274500915225        4.33832608304433        6.71466357412410     
   2.13358544374235        2.96637926415040        1.24713316781072     
   7.66935468652253        4.54808602362948       0.639811112217842     
   6.11907243561332       0.468194941947473        6.66619588774758     
   6.00218396885343        7.01681771192107        1.28419484362606     
   3.66932119609952       0.517796449787560       0.157347344463666     
   1.43346246104892        1.18254313839248        6.68356122067085     
   1.47431792502340        6.69310231664341       0.448970311576483     
   7.71037594099736        1.12507487572458       0.995039168144813     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.930774939756     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.312198398776283      -8.537484925716178E-002  0.135704865789369     
  -1.21753044142530      -0.747644533831415      -0.251270624998767     
 -0.462859091399281      -0.618101309436294       0.472211318545281     
  0.269905829231651      -0.876516927450366      -0.159361551208157     
 -0.615568411517167       0.618937299343048       0.616020003989076     
  0.585914307931974      -0.886877775656386      -0.243854833875746     
  0.404399133341211       0.451241202582707      -0.763818875316008     
  0.209256852539010      -0.520992505222916       0.479683444063619     
 -0.443317408113112      -0.240347169702623       0.760823219282998     
 -0.198877651588565       5.085609332619363E-002  0.310940118148547     
 -0.531344916425222       0.156550285727887       0.205387580665186     
  3.117211264675816E-002 -0.857399072644832       0.208467062971789     
  0.433691202650413      -0.362891659631682       -1.51373832677290     
 -0.246981179793029       0.449764694028772       0.342120501538724     
 -0.144192818516659       0.820255771331093       0.760451645530647     
 -0.762308215477000      -9.964976943949289E-002 -0.758361663611765     
 -0.511143196221286      -0.600911264879363      -0.411509793848513     
  0.276111152406690       0.508447312484329      -0.325607546541748     
  0.121705499909057       0.217658739093950      -0.127094875518647     
   1.21893578622351       0.476641623114372       -1.70329018510746     
  0.348941441446823       0.586407113855374       0.301716608348762     
  0.598843253412441       0.145317285604429       0.252351504843581     
 -0.278227250902904      -0.153831825487259      -0.442123911631187     
 -0.318899686716724      -1.638578948889730E-002 -0.366687583495351     
  0.119219250578850      -0.189217981561920      -0.620045956745694     
  0.325150052983083       0.200062619465473      -0.891430119920233     
  0.493802213153905      -0.439310587961575      -7.910751105456232E-002
  0.229379663280232       0.180576434242585      -0.149531462003885     
 -0.315646303588133       0.306961927609802       0.856395910589323     
  0.271151837955899      -0.130755916481438      -0.353811224548057     
  6.026792273088958E-002 -0.222015959917246       0.455778940898972     
  0.110081427837912       0.717531159360371       0.479338864749643     
 -0.131513806792478      -0.187735176286134      -8.119000860095575E-002
 -0.112508803549107      -2.196068893503394E-002  0.185327322759224     
 -0.105971491174483       0.631573002182319      -7.203751444097824E-002
  2.233045330193738E-002  0.549206713696981      -0.288533168860207     
 -0.254314192882806      -0.337430501206288        1.25849526350767     
 -0.170327815347496       0.470451468116566       0.854210520776421     
  7.924206929390978E-002  0.222944893926613       0.320112699975580     
  0.933528022266229      -0.175801493720942       0.370942311345387     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8976126427359       -27.6178602420362       -16.3632938221858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.68835663567715       -7.31941147821350        6.19812346936235     
**************************************************
     Configuration num.    370
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.083003529986538E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94743553857738      -3.093396977743930E-002 -1.262673078556408E-002
  5.208958958871639E-002   8.20029384759441       0.219576614234993     
 -3.738974574695279E-002 -4.274357754739441E-002   7.95461260283548     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01622780260529        3.03465895287700        2.82184340877186     
  9.886773840870886E-002   2.95624248880888        2.86291341631578     
   4.05877832141724        7.13447006697594        2.95063410581765     
   3.55064487269496        2.60407581902444        6.71963725979232     
   7.96307043448835        6.98058124224508        2.75269777237221     
   7.32193826188454        2.82787547830505        6.88615084045076     
   3.46241099302661        6.68900213493752        6.94222517950044     
   7.54997650615644        6.85560626311661        6.71976869881106     
   5.75606180890440        4.86583805865533        4.80332119765349     
   1.69012185001388        4.79564771497525        4.88794342476812     
   5.73166694334622       0.729431028462635        4.72825233709962     
   1.67866246461382       0.757387717598147        4.71487185893747     
   5.72711777902271        4.98390844483108       0.984778177046235     
   1.77018463866305        4.80349198509659       0.787165213060003     
   5.71387188504931       0.731929990157655       0.673082864328607     
   1.78836884661968       0.853755059963730       0.753279176509232     
   6.04383951736547        4.64147539161026        2.88517896602726     
   5.33566945174947        2.85675795155135        5.10655921363374     
   3.60968818150421        5.13462473233802        4.49985481665006     
   1.05309928832048        5.03888220115950        3.12633075773745     
   2.06801645927689        2.57787688921657        4.25968714274175     
   7.70832760842409        4.37427039757312        5.19529038534977     
   5.26057606132977       0.938031675142995        2.80734611038287     
   6.16744072278277        6.80192328710277        4.58840660394146     
   3.88200737421013       0.393649062011667        5.18524027110438     
   1.93252295966455       0.197966355094836        2.72525819304912     
   1.39345297720780        7.10626181334263        5.30309876247217     
   7.56588861228026       0.998463862962129        4.36014066129685     
   5.57216503372329        5.13739831066411        6.78136046739085     
   5.33672399088985        2.72448812014525       0.561338941406617     
   3.80217467831522        5.34676516955259        1.11807118636635     
   2.05868265510269        4.33328929216946        6.69479512018303     
   2.13170294064953        2.95547367577778        1.24071266119156     
   7.65656161763199        4.57439275100839       0.630646981936015     
   6.12846019542983       0.457720047925818        6.64015907634639     
   6.00089092894398        7.03026439648521        1.27857909732732     
   3.71982745154224       0.520106154563448       0.167496652634229     
   1.43457556264904        1.20624893067815        6.73119915285913     
   1.48505107568233        6.66394531031123       0.432889777496350     
   7.70439856288868        1.12743874160346       0.966223967989289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.802798068165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.290778629577513      -0.234701946661364       0.162641867472657     
  -1.10342869898083      -0.779019977329364      -0.181861199125386     
 -0.383521802552794      -0.592649893051074       0.512584839673827     
  0.411677177781772      -0.958263951679872      -0.205326430420892     
 -0.796381009817625       0.631391128926720       0.664752285497263     
  0.512476774648007      -0.802621264956737      -0.162196319552753     
  0.567668520479089       0.567036346279200      -0.843301401204725     
 -4.124504677331280E-002 -0.605414574183863       0.469211201555861     
 -0.269120120156228       2.809897548990914E-002  0.832671608011550     
 -0.126746027277648       1.429047097666293E-002 -1.400566322623012E-002
 -0.420265353609118       9.979389973160083E-002  0.269936984360850     
  0.280582462856721      -0.287908429183514       0.363375747676291     
  0.571581621521631      -0.416141791692532       -1.55399166616096     
 -0.159996828860065       0.245473651624376       0.229313638365217     
 -0.185867905214463       0.796657158990055       0.572499929092647     
 -0.576160230459841      -7.945044662499977E-002 -0.822673626375438     
 -0.531208191575962      -0.622453417125209      -0.128131393669863     
  0.251795360652105       0.458978924105837      -0.380152246096997     
  0.148567221528183       0.323398027352020      -0.257796855916390     
   1.34084912870476       0.384106609769299       -1.28819430834294     
  0.183956159404617       0.317624952917403       0.211938486282913     
  0.602811406357605       0.177034902122942       9.022884466188895E-002
 -0.275073739809657       0.302355003439032      -0.299550682530241     
 -0.342081667828926      -0.279331740931576      -0.374430642600294     
 -0.707836858106186      -0.319412566711394      -0.582503091604793     
  0.363310564477883       0.207223081377784      -0.910810422153294     
  0.576070350852865      -0.758375286693085      -0.145122623289653     
  0.596426098331356       0.377533006430296      -0.334116424625974     
 -0.448986240796577       0.360716235685083       0.549300221763196     
  0.283957556155782      -0.125652882889089      -0.130784838753061     
 -0.202594917057748      -0.376006151074654       0.429897621239963     
 -4.902619347946941E-002  0.826111369994498       0.736355442358483     
 -0.101655897766822      -7.811731882130445E-002  4.926210566923808E-002
  2.031034480394739E-002 -0.156873957296637       0.188558173736887     
 -1.556730884775138E-002  0.692850511963124       0.175252008819873     
  0.111351689898806       0.339735498659868      -0.325025556578038     
 -0.638657897461261      -0.401208632842188        1.21398423851455     
 -4.102222057299976E-002  0.289365113565281       0.348772876349548     
  5.146530074259235E-002  0.598384724764062       0.355210008139027     
  0.833610349294219      -0.176090770123967       0.534921546467237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.37427942116438       -25.9112265681907       -17.9478053861222     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9216889731989       -9.10002035683138        5.59966104696524     
**************************************************
     Configuration num.    371
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96039204861856       5.229478330651239E-002 -3.613850269027608E-002
  5.156806708636405E-002   7.93244769553725      -4.048554734902958E-002
 -3.742633668249381E-002 -4.278540796047686E-002   7.96239727101766     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137814712794939       0.195158901176179       4.823110291875846E-002
   4.20300466518557       0.156713941715352       4.251696100448286E-002
  0.236859524056729        4.09063765117027       1.247275531520480E-002
   7.88848781969881        7.75431388204480        3.94112225011248     
   4.15009827294343        4.20115901038115       4.527995324960003E-003
   3.84156606533688        7.81262092409232        3.96938415228847     
   7.78421539763177        3.86640996863357        3.94372328635087     
   3.88886195572347        3.77575910690849        3.97403958990574     
   2.01335923664487        1.98536316536436        2.01099969742968     
   5.99359537194644        2.01167828078077        1.99319857160302     
   2.03913255546472        5.95171884426543        1.99088290589219     
   6.01944459520237        5.97761853532315        1.97282400032068     
   1.99451035583619        1.96393855728352        5.99238212383212     
   5.97474828920441        1.99011681514451        5.97425479567507     
   2.02028616503907        5.93024636578383        5.97208374994203     
   6.00053191549007        5.95628132970991        5.95406261369059     
   2.25280770637176        1.56864834935239       0.149026683995148     
   1.70378764014366      -3.969456384682379E-004   2.40570982442619     
   7.90967286519386        2.35934150168242        1.60998546779020     
   5.57178054106407        2.27779854656447       0.116273945110754     
   6.30826089544223       0.126398562375196        1.61360060479308     
   4.07753376107347        1.66383773083165        2.37628491904695     
   1.60521360940672        6.20583678925382       0.135558434295350     
   2.32312094620765        3.97135324845674        1.61667047090185     
   7.91896698085094        5.69055226336466        2.36262803844805     
   6.29063745798043        5.56381727458514       6.393806356047090E-002
   5.67905300100140        3.89665093916125        2.37278195682846     
   4.12002425950290        6.26500636611244        1.58304006704558     
   1.77400574727906        2.40240798345576        3.87330192372617     
   1.75227054477358        7.88992565474041        5.62833702478913     
  4.792825597250321E-002   2.20996819128525        6.31649643108528     
   6.41537918677985        1.74521345382035        3.87001562089803     
   6.27552230793371        7.89927233249830        6.27533059793098     
   3.94102399755968        1.71798282422948        5.66824650236125     
   2.47308050098347        5.69759792209641        3.84621174992153     
   2.28808873500874        3.97058436452573        6.31584972058111     
  7.368749485457170E-002   5.63639814239844        5.63825019418579     
   5.74807985522653        6.39160456544482        3.88176531372547     
   5.72564880332101        4.01335000446139        5.63281288435943     
   3.96684287257232        6.22407010141055        6.30591794801841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236860502067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.473315269858995E-004  4.200897570952098E-003  1.755558048353523E-003
  2.521708236816105E-003 -2.614829070921444E-004  1.406291858520197E-003
  9.541627317354749E-004  4.149372146656002E-003 -1.454107498591116E-003
 -6.083360832824432E-003 -5.365635454295075E-003  5.248619915691048E-004
  6.162910616393497E-003  6.368970643355858E-003 -1.336816248932309E-003
 -1.012445766069706E-003 -4.131816582947409E-003  9.212335525043791E-004
 -1.553323373407280E-003 -2.947774835190381E-004 -6.029289544895751E-004
  1.905504244737623E-003 -6.997599771243275E-004 -6.429249114575471E-004
 -1.227327201051245E-004  1.372636065885385E-003  4.537333284096373E-003
  2.043057847095700E-005 -4.201165167014499E-003 -1.218733433328777E-003
  3.792185715401905E-004 -5.538590090189595E-004  2.714477414532096E-004
 -2.462140749010744E-004  1.599801516661432E-003  6.978647534899632E-004
  3.346103472457823E-005  2.673861393164409E-004 -1.046689443359100E-003
 -3.224701625689869E-004 -4.729399697611949E-004  1.831692064954749E-004
  7.108198225652256E-005 -1.580413640428386E-004 -1.326265391562631E-004
 -3.451796779816960E-004  3.032100741633724E-004 -2.233143871932108E-004
 -3.167556654306380E-003 -1.277145698673522E-003  3.817438385950236E-003
  4.678511747653211E-003 -4.017250629197572E-003 -4.190010353813500E-004
  2.765737287612959E-003 -2.305039198773424E-003 -9.052495054557703E-004
 -3.064260080209884E-003 -2.205159318986133E-003  3.888030967420107E-004
  1.809549848841981E-003  5.557411523303663E-003  2.335114944398853E-003
 -2.814744729477775E-003  2.847227764189043E-003  3.808211813436939E-004
  3.499330995260857E-003  1.046408198555123E-003  3.211217993145624E-003
 -4.517645584333324E-003  3.484550051128286E-003 -7.270927696848161E-004
 -6.094171655993779E-003  2.537452599141078E-004 -4.737959799164437E-003
  2.129676696014917E-004  4.536961376582642E-003  3.950042455534186E-003
 -1.967733074673084E-003 -3.996880108580226E-003 -2.412781075444725E-003
  5.521435599789148E-003 -1.095488276675142E-003  4.185312972605795E-003
  3.301669069175686E-003  9.238509783030958E-004 -6.358399785846915E-003
  2.977529872146954E-003 -1.884960478888752E-003  1.807952128546817E-003
  7.024062033435370E-003  1.653366904130130E-003  1.423737171191596E-004
  2.193152139439242E-003  3.115055529745571E-003 -4.593168930546059E-004
  8.556106133140565E-004  1.735170938121922E-003 -3.414304220354741E-003
 -6.143014393816355E-003 -1.478223894558374E-003  6.478126444426923E-004
 -3.429536153020051E-003 -1.319156488397429E-003 -3.371105732860508E-003
 -2.503123436767767E-003  1.646699517939753E-003 -7.333753700076955E-004
  2.128636002625475E-003 -1.143405035311704E-004  1.541998645879481E-003
 -4.567288615221380E-005 -5.726445056502006E-003 -4.273949740650097E-003
 -1.317245829029784E-003 -1.163670906017243E-003  3.654953786512159E-003
 -1.941868859651691E-003 -2.625356240603786E-004 -1.208496712013835E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.216133720795198       0.352247720164890      -1.646217000169842E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.464283971240209E-002  5.252489486137558E-002 -6.337399037348285E-002
**************************************************
     Configuration num.    372
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96024784664728       5.217475582857287E-002 -3.636674279949643E-002
  5.156929080575046E-002   7.93259361941658      -4.054525207852635E-002
 -3.742678790676722E-002 -4.278592379548458E-002   7.96249326830820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137824730305843       0.195183958125279       4.824006074145846E-002
   4.20291965579751       0.156653258857289       4.239197245002604E-002
  0.236850515040868        4.09071226171700       1.243012584653416E-002
   7.88835199987231        7.75432009221835        3.94087602646088     
   4.15001819599098        4.20115747780228       4.384494455834106E-003
   3.84150546110578        7.81274272152576        3.96927219895847     
   7.78409718725593        3.86635296818156        3.94354491024330     
   3.88877196186918        3.77577638758501        3.97394825256154     
   2.01331910800185        1.98533319906910        2.01095616525507     
   5.99349403161581        2.01160884706161        1.99304202569982     
   2.03907364476001        5.95174859577690        1.99081259737236     
   6.01936382048931        5.97766012606675        1.97263372007091     
   1.99446443742844        1.96394872959943        5.99238393652407     
   5.97461626303587        1.99006816413620        5.97414962808962     
   2.02027323265137        5.93033056670579        5.97206045773591     
   6.00043294835829        5.95626018891807        5.95391994615565     
   2.25276930094315        1.56855435572158       0.148904314015772     
   1.70375350475553      -4.015642468377595E-004   2.40579289045790     
   7.90948796618263        2.35922719965201        1.60968757986242     
   5.57170890318007        2.27774905521062       0.116121118316223     
   6.30816390040854       0.126288683934503        1.61348586856130     
   4.07752743857850        1.66384167890914        2.37624872907325     
   1.60513993506087        6.20595700527556       0.135442857631781     
   2.32306289105530        3.97144399220564        1.61656578377236     
   7.91878302115867        5.69051442093279        2.36242140355769     
   6.29046315578781        5.56377584204707       6.372926407076891E-002
   5.67892259060737        3.89664314992568        2.37266981478426     
   4.11998446134099        6.26508900785955        1.58294261831652     
   1.77389816317780        2.40244212874753        3.87326722176994     
   1.75225046107963        7.89008325634376        5.62830237710186     
  4.793291800876662E-002   2.21005031851365        6.31655374828712     
   6.41518494522625        1.74513584427223        3.86984956879081     
   6.27544152488522        7.89928967541636        6.27521428248270     
   3.94099965496333        1.71796232026504        5.66818424825154     
   2.47302429258832        5.69768822559397        3.84613157343986     
   2.28800322010577        3.97065389134762        6.31589463898387     
  7.371167240024798E-002   5.63645772873555        5.63834012627594     
   5.74794438484658        6.39161366431516        3.88153639772265     
   5.72551811599981        4.01338628947868        5.63269258366937     
   3.96673923460890        6.22412882996222        6.30586337770896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236836293581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.893808588482530E-003 -5.023106498567066E-003 -2.741128159120909E-003
  6.299458879464907E-003 -1.287233302824488E-003  5.161209855357634E-003
  3.640499540639222E-003  2.533267973344776E-003  2.175642366564086E-003
 -8.036092708024255E-003  1.553827781916223E-003  4.191965840056866E-003
  8.594509322172471E-003  1.311451040562366E-002 -1.560794237683569E-003
 -4.437503854001091E-003 -1.771946024329627E-002 -3.740363069830310E-003
 -1.113295319549701E-002  3.469429114932838E-003 -1.282622438201279E-002
  1.041339740463286E-002 -3.195862227503798E-003 -2.893197503212165E-003
  3.182751020482941E-004  6.762505552790432E-003  3.629203825505253E-003
 -9.482809937351466E-004 -8.041339506597631E-004 -1.849271981171784E-003
  5.268433423826028E-003  8.831671285521814E-003 -1.330375731561544E-003
 -3.764821806173569E-003 -1.413727480618209E-003  5.086620493573431E-004
 -8.777485115946760E-004  5.244290473240961E-004 -7.116585293522258E-004
  3.791629346265336E-003 -1.391066258858958E-003 -1.039598286787107E-003
 -1.930121763429900E-003 -4.548020428511046E-004 -4.180759282833047E-004
 -1.789435406716195E-003  7.905398052699249E-003 -2.255164677532427E-004
 -3.562776795662735E-003  2.342291538635913E-003  6.179235060678604E-003
  5.282006642697300E-003 -3.924723816351603E-003 -3.629621870257867E-003
  1.876733934084299E-003 -2.301611028887897E-003  2.445990347776158E-003
 -3.181397798208090E-003 -2.487623268501049E-003  2.872756487881220E-003
  2.259882097419743E-004  8.768405048898613E-003  1.936357147486300E-003
 -3.162098691379870E-003  2.973975750403957E-003 -2.768562833942470E-003
  4.507696013162978E-003  2.806624507652942E-004  4.520223793588266E-003
 -4.532538112655707E-003 -1.019405112502310E-003  2.855946238276148E-004
 -3.117946585068562E-003  8.165826308128578E-004 -5.692324447912085E-003
  8.026177028259970E-004  4.263890757385134E-003  1.819341276301304E-003
  6.647482718178017E-005 -7.457194926011147E-003 -4.616577550273114E-003
  3.131460466501831E-003 -1.966707173978218E-003  4.038120733655210E-003
  6.422096399552359E-003 -3.795524927163810E-004 -5.626648320708542E-003
  2.360423102540802E-003 -1.933936067370173E-003  1.199622019390262E-003
  7.666912800971217E-003 -3.307582278153148E-004 -3.894134757184968E-004
  4.499167555523229E-003  3.677820982792090E-003 -2.563845959873875E-003
 -2.132951519072932E-004  1.090231876006032E-003 -4.938724256032688E-003
 -1.020973142123204E-002 -1.496446416220619E-003  1.319642689591203E-003
 -3.502503451375929E-003 -1.405080259601519E-003 -3.213073812699439E-003
 -8.056827559371845E-004 -2.038736826723721E-003 -2.894313727562909E-003
  1.430954628099715E-004  1.943947495055198E-003 -1.019233732527408E-004
 -1.726891661097234E-004 -5.031461168672251E-003 -1.092349143473881E-003
 -5.582488260048016E-004 -2.165845198269076E-003  3.051796925877110E-003
  1.035670924158179E-003 -6.414456981023574E-004 -2.491427061556380E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.838492726871800       0.402936697452314       0.254612913818466     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.160878296144801       0.104602660163132       0.168664674849048     
**************************************************
     Configuration num.    373
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96007073966655       5.207957975549488E-002 -3.659435969706158E-002
  5.157043435876549E-002   7.93273939484267      -4.058798039759955E-002
 -3.742718587918725E-002 -4.278637875351438E-002   7.96257793634701     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137831720369549       0.195223215594750       4.825013631795474E-002
   4.20281869944224       0.156600316139833       4.228801673953774E-002
  0.236845618231244        4.09076891193484       1.237609151433906E-002
   7.88817936979508        7.75432946414064        3.94063482948496     
   4.14991516615377        4.20115181822686       4.238619319492239E-003
   3.84141435518089        7.81289990881626        3.96917848358512     
   7.78394941849158        3.86630675026908        3.94336921597447     
   3.88866904809495        3.77579020516075        3.97384922387841     
   2.01324109372947        1.98531421490870        2.01091635507123     
   5.99333857850296        2.01155494400431        1.99286305013010     
   2.03900508159200        5.95177548699941        1.99073927016367     
   6.01926295962221        5.97772205896515        1.97244374049434     
   1.99442630133985        1.96397688244903        5.99240184175327     
   5.97445557591753        1.99005256446793        5.97406101944272     
   2.02022537414158        5.93045197535119        5.97203156416553     
   6.00029829306563        5.95625023813607        5.95379785576262     
   2.25269474877914        1.56840582754285       0.148801299398274     
   1.70370174922219      -4.412075090565328E-004   2.40589632775560     
   7.90927203856397        2.35905798404111        1.60937324280862     
   5.57159034640811        2.27777289142287       0.115959042558799     
   6.30802453237662       0.126202872655209        1.61339180447692     
   4.07755999486317        1.66381234022545        2.37615300123410     
   1.60503479726195        6.20604463351604       0.135349282067193     
   2.32298852338825        3.97149560855108        1.61641527907141     
   7.91855176160889        5.69050115282559        2.36223082456725     
   6.29025993293312        5.56374142253201       6.349733032794865E-002
   5.67876831758292        3.89665308132465        2.37257982064067     
   4.11991270089322        6.26518386370807        1.58285562262047     
   1.77377703615097        2.40254063441324        3.87314414187819     
   1.75223683143705        7.89017576386194        5.62824801292338     
  4.790757180206799E-002   2.21011773649338        6.31662102718745     
   6.41493683140684        1.74506972588652        3.86967219562676     
   6.27528515836584        7.89930882534391        6.27514222455285     
   3.94097864458174        1.71790154076306        5.66807460567467     
   2.47295057112142        5.69779062130017        3.84606316060764     
   2.28795001793376        3.97069230301581        6.31595332991647     
  7.381976113687558E-002   5.63658497960814        5.63841456628736     
   5.74780359920249        6.39161502967042        3.88133373929608     
   5.72537570112045        4.01345892428834        5.63261416033937     
   3.96666014810416        6.22419362216545        6.30581608791617     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236845133244     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.825715831529381E-003 -6.340220741502844E-003 -5.915560247742299E-004
  3.882356434165150E-003 -8.885356620481572E-004  6.227210783448653E-004
  9.373864113410087E-004  4.893723216982115E-003  3.846019758104553E-003
 -5.886911541738546E-003  4.572197071041588E-003  3.180262034019779E-003
  8.575211668854919E-003  1.265561227530340E-002  6.524211533292480E-004
  3.386472041054180E-004 -1.619647977721244E-002 -4.408690054492455E-003
 -7.760518043284452E-003  4.157751889410548E-003 -9.599979624910972E-003
  1.019419526798297E-002  1.253795021898261E-003 -3.012794290968368E-003
  6.645823538656951E-003  1.023546023085065E-002  1.915137653651428E-003
  7.551211264167657E-004 -3.482610168606028E-005  1.097447055068780E-004
  8.982347893203560E-003  1.852042185587278E-002  4.133463967542021E-004
 -1.174433797112106E-002 -6.720829911923714E-003  1.973238444985876E-003
 -2.982923623855812E-005 -1.705220526981696E-003 -3.492640292568575E-003
  5.542218442326012E-003 -3.447058886134826E-003 -4.090637256346018E-003
 -1.696218288384730E-003 -4.712848658386408E-003  5.377797306563776E-006
 -2.148867827764061E-003  1.036410567161223E-002 -2.665819623412000E-003
 -2.263653691697364E-003  7.190556604947277E-003  6.933277755871417E-003
  5.537690753344534E-003 -2.775415655387132E-003 -8.821275225093969E-003
  4.784823081365189E-003  3.910064337256346E-003  6.555167258566730E-003
 -4.042073751104602E-003 -4.960247477907108E-003  5.056558523573497E-004
  7.729396536513232E-004  8.335226733637473E-003 -2.808950558441558E-003
 -1.186975544264037E-002  2.808265324739767E-003 -1.746284658882149E-003
  7.960407209675745E-003  1.075324045992878E-003  4.948578838466976E-003
 -3.047622922257642E-003 -8.949170842667672E-004  3.675286344226328E-003
  1.310984441309389E-003  2.471792512964170E-003 -7.248130648529551E-003
  5.900917110622263E-003  6.260327911383643E-003  2.575784539382466E-003
  1.285659237907220E-003 -6.762705720780684E-003 -7.632331530868623E-003
  1.582713780324517E-003 -3.109797431251928E-003  4.138650005769529E-004
  9.560490283860709E-003 -2.298049922105878E-003  1.162817530388671E-003
  8.545240021240141E-004  1.497410177231269E-003  1.307081021314249E-003
  7.635503273257935E-003 -6.037078747651160E-004 -1.072824348172855E-003
  9.699807969592451E-003  4.266118629070032E-003  4.076763101728882E-004
  1.279944989061566E-003  4.338686431579790E-003 -8.260504811460935E-003
 -1.164289448988912E-002  4.078663151886102E-004  3.193699739691126E-003
 -2.063255911147080E-003 -4.487073231163590E-003 -1.857107409670373E-003
 -8.523172314264954E-004 -1.120363791620144E-004 -5.364768598089695E-003
 -6.322054765214649E-003 -8.759960904692018E-004 -2.565111249116451E-003
  1.566704279290672E-003 -1.714564061605708E-004  3.652817766979752E-003
 -2.710553691061675E-004 -6.637482252140741E-003 -5.670245021797325E-005
 -7.824967477500606E-004  1.651950067448584E-004 -3.495700314078250E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.114684191522498      -0.318394380652242      -0.477730731676017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.101507411996605       7.598475586396530E-002  9.244110267069396E-002
**************************************************
     Configuration num.    374
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95988648149649       5.199012361415500E-002 -3.678519935194385E-002
  5.157164541069996E-002   7.93288726161341      -4.064227278249071E-002
 -3.742757724330214E-002 -4.278682615699751E-002   7.96266119847861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137823126468141       0.195260656929373       4.826464150368488E-002
   4.20271191841457       0.156532247494336       4.221773462563969E-002
  0.236853122877496        4.09083713136445       1.230446588207791E-002
   7.88800471213213        7.75435030230811        3.94041991640582     
   4.14979932323494        4.20113788503049       4.100528749348147E-003
   3.84131803652091        7.81305120985513        3.96908035495506     
   7.78379519791808        3.86625165919622        3.94322150591634     
   3.88855980411136        3.77582846495418        3.97375773550001     
   2.01317774536499        1.98534563037683        2.01090174846008     
   5.99318877194661        2.01149931657451        1.99268789270405     
   2.03894682227387        5.95181211750991        1.99067073621471     
   6.01915700543688        5.97778800074913        1.97224001996537     
   1.99440248159439        1.96402706671600        5.99240390155917     
   5.97429605526782        1.99001812250242        5.97397021581402     
   2.02019560483334        5.93058398792001        5.97200430759802     
   6.00015082862620        5.95623432130626        5.95368188767701     
   2.25264594658947        1.56832585411091       0.148704374558139     
   1.70362341818845      -3.731645090985747E-004   2.40606438765074     
   7.90904201345020        2.35894385969081        1.60909881740978     
   5.57142677387976        2.27780600819285       0.115805147694553     
   6.30789250909382       0.126141629482122        1.61333846985033     
   4.07753707720602        1.66377197182376        2.37610146196238     
   1.60493321821542        6.20617715278449       0.135275720211829     
   2.32290615458260        3.97150309108641        1.61630536870277     
   7.91834851965657        5.69048927417311        2.36203669866438     
   6.29003660875056        5.56378442229676       6.330676222201456E-002
   5.67862414080536        3.89661688445300        2.37245512717635     
   4.11989866877907        6.26522295672422        1.58283168590014     
   1.77369594130305        2.40261918783354        3.87304629031035     
   1.75226593263076        7.89029032706375        5.62811277382642     
  4.792062383020324E-002   2.21013462148134        6.31665453805593     
   6.41471109558991        1.74506025523806        3.86948087603662     
   6.27510827304645        7.89936388142539        6.27509686539763     
   3.94093004032110        1.71790129316588        5.66801271138880     
   2.47288979711572        5.69788254807300        3.84597752325583     
   2.28786938537168        3.97071186550504        6.31599917299564     
  7.390043530582190E-002   5.63667609231793        5.63849348076686     
   5.74762531493498        6.39154392503921        3.88112364848214     
   5.72518325016077        4.01346575592564        5.63259293073978     
   3.96656529374006        6.22424424840818        6.30577243279743     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236845478139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.656624455831010E-003 -1.438992105609385E-002 -5.494912254964224E-003
  6.407718409536904E-003  4.908200396207673E-003 -8.670768452379893E-003
 -5.085891694331214E-003  6.936133456394815E-003  1.500245072141893E-002
 -9.501995283571768E-003  1.184140699224555E-002  7.959659384924071E-003
  1.466556698044693E-002  2.431370745358304E-002  4.194007267056515E-003
  5.116056828702920E-003 -2.577413100551411E-002 -4.042651098055313E-003
 -1.465091459403028E-002  1.486829826011605E-002 -1.360518219214798E-002
  1.510989337140676E-002 -1.600938863466778E-003  1.500100238826548E-003
  3.735991550622569E-003  2.709515972460444E-003 -1.880198744859499E-003
  2.882187607348350E-003  2.588104470906682E-003  5.589479624194340E-003
  4.431116627405867E-003  1.489913549271439E-002  8.199940839230246E-005
 -1.231004708541442E-002 -6.536336809216048E-003  7.554699151363009E-003
 -2.301638127583385E-003 -7.830585311337531E-003 -3.703918771009840E-003
 -3.563292913400068E-004 -5.514539190873125E-003 -3.107234683464152E-003
 -2.905632913802274E-003 -1.097526827863416E-002  3.834173613232319E-004
  3.228431577773528E-005  1.538370266685210E-002 -4.298120325753778E-003
 -3.091047614118248E-003  4.800997651286272E-003  7.740121747872437E-003
  7.312734705446900E-003 -8.249580671176442E-003 -1.266891323237224E-002
  5.515296872539616E-003  3.174776858647849E-003  5.716795822638153E-003
 -1.703736036371863E-003 -7.089911094220538E-003  8.462904869787285E-004
  7.827682684835766E-004  5.868332590619463E-003 -4.923833035786450E-003
 -9.935440545057742E-003  4.371626856374542E-003 -2.585655957001329E-003
  7.772785722650466E-003 -7.597205216182274E-004  3.889743569397358E-003
 -2.633923080208878E-003  3.537278934769828E-003  2.338260262883837E-003
 -4.155782956296037E-004  1.894244898821943E-003 -5.235903006766592E-003
  7.826102714883397E-003  2.036927998709700E-003  1.423599988754128E-003
  5.258246903196607E-004 -2.499755130715547E-003 -4.671472209132638E-003
 -3.124089821655412E-003  7.273039556620249E-004 -4.159131161125366E-003
  7.695764839191546E-003 -2.730560241489438E-003  2.021198011905657E-003
 -2.465057714376872E-003  2.175814411303562E-003  7.227687368083124E-003
  5.770411100671054E-003  2.514280768859987E-003  6.767556880388035E-004
  1.034445160594546E-002  1.638490672332891E-004  4.245791762951882E-003
  3.054883504355756E-003  1.143875533081928E-003 -1.019916647175953E-002
 -1.148833456304963E-002 -1.620572901143085E-003  2.291442262970584E-003
 -2.041357163723306E-003 -3.683752225637194E-003 -1.818241819761354E-004
  2.095648681695771E-005  2.185636218448153E-003 -5.588639730102409E-003
 -7.354640214183801E-003  3.751862160832118E-004 -3.616311914997040E-003
  2.463956182681101E-003  5.401020981219577E-003  5.764939013635274E-003
  2.618392230138636E-003 -1.450433957891665E-003 -3.383889709102598E-003
  5.654311695954561E-005  1.453619686364845E-003 -3.279213583359217E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -3.648945255636649E-002 -0.139362747991405      -0.319179302780872     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.986669855352027E-002  7.454548643135310E-002  4.494737539315462E-002
**************************************************
     Configuration num.    375
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95970719526695       5.190915626054317E-002 -3.694221032787201E-002
  5.157267201452690E-002   7.93301981813351      -4.067828615146511E-002
 -3.742791802597423E-002 -4.278721573628658E-002   7.96273369948325     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137792036940156       0.195283914400438       4.828184025106148E-002
   4.20262286216360       0.156474762536306       4.216388254916199E-002
  0.236860020125891        4.09091918888979       1.224666875475075E-002
   7.88783899199064        7.75437077622718        3.94026213242444     
   4.14968480658622        4.20114144627126       3.973198209974172E-003
   3.84120874291299        7.81319521507495        3.96902694393200     
   7.78364956471614        3.86619721536293        3.94310757218963     
   3.88845183824649        3.77585336600617        3.97369055918290     
   2.01313146159115        1.98534522777433        2.01089256905728     
   5.99302989956251        2.01145722734172        1.99254670499140     
   2.03893987058870        5.95183571012963        1.99063670970812     
   6.01907238372598        5.97784891809018        1.97204756441493     
   1.99437522975518        1.96408002523798        5.99239594146679     
   5.97415586923404        1.99000582579983        5.97387970275598     
   2.02015580786865        5.93071056268884        5.97199944271926     
   6.00005105147320        5.95622398931214        5.95362186011609     
   2.25260540750906        1.56822064228106       0.148639124044664     
   1.70353713287498      -3.137135640032123E-004   2.40622220400346     
   7.90882122475670        2.35886193005455        1.60883632849891     
   5.57135397072892        2.27778303598481       0.115715111600886     
   6.30773739360850       0.126111964451009        1.61334944282395     
   4.07754354088337        1.66366562908270        2.37604603399563     
   1.60484429009305        6.20627949262533       0.135187818158127     
   2.32285098543577        3.97149968169612        1.61618532091935     
   7.91809953370684        5.69045987137431        2.36193407605868     
   6.28978162556484        5.56382149240703       6.314171267931003E-002
   5.67850248779691        3.89663217938170        2.37233160150657     
   4.11981069168290        6.26528132650063        1.58288080691683     
   1.77361238994341        2.40262369044779        3.87299838764035     
   1.75236346266240        7.89032755159374        5.62800264638378     
  4.800793848686953E-002   2.21021225025182        6.31667396197750     
   6.41446443034733        1.74508164523199        3.86928119490639     
   6.27498690306952        7.89944781095679        6.27506908365054     
   3.94089203630860        1.71790888918648        5.66804792098004     
   2.47281869152674        5.69794995598532        3.84596560445289     
   2.28781525506928        3.97075144895192        6.31606711520535     
  7.397498125321979E-002   5.63675956321363        5.63858288750209     
   5.74747361508470        6.39142687784052        3.88099504254191     
   5.72499383255781        4.01349451354976        5.63259293043419     
   3.96646299170841        6.22423590695074        6.30570919287524     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236836410520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.842340456043221E-003 -1.197865630489123E-002 -6.780123269243376E-003
  2.668642885687919E-003  5.993000993256154E-003 -1.133119538352713E-002
 -6.428053880076484E-003  2.563734198596612E-004  1.714935067083423E-002
 -1.141778025045169E-002  1.174292068328247E-002  4.984249975422873E-003
  1.676950932661579E-002  2.003170820054740E-002  9.417032285274005E-003
  1.050179566738635E-002 -2.939932770962721E-002 -7.683971685443744E-003
 -1.686018145025743E-002  1.834794279637214E-002 -1.384201133137722E-002
  1.673513950815361E-002  3.474362241587463E-004  1.391303606596917E-003
  1.699439390137830E-003  1.976712921087993E-003 -4.114781717922320E-003
  2.866126627155956E-003  1.773000929456859E-003  4.746887192363173E-003
 -7.949421366335292E-003  2.086757740497706E-002 -3.016045635645355E-003
 -2.035389629499209E-002 -8.484210818794635E-003  2.175718794858979E-002
 -5.696833677972841E-003 -1.391206495880615E-002  1.719924320718511E-003
  5.293553070891025E-003 -6.511440242447343E-003  3.557822522125898E-003
 -9.880581935154671E-004 -1.374822553653930E-002 -3.650074445901924E-004
 -7.990861715689733E-003  2.254984584660500E-002 -9.149594743371632E-003
 -3.931086548296103E-003  7.383057322041273E-003  7.688229488447986E-003
  8.633703461378926E-003 -1.032837044741525E-002 -1.488739884605795E-002
  6.203106613536236E-003  1.894133803082185E-003  8.156440776489068E-003
 -7.122573505787822E-003 -3.574956382616886E-003 -2.164247410448452E-003
  2.536126764751834E-003  3.748241760352703E-003 -8.595697835994160E-003
 -1.329300012736696E-002  8.850155590552161E-003 -1.755676299427329E-003
  8.420959220754367E-003 -4.048296336035077E-004  7.405923371721262E-003
 -3.771146997854636E-003  4.248252080126093E-003  4.649681274029377E-003
  4.602273402567848E-003  3.389762827219160E-003 -8.147579829803442E-003
  1.217626191411822E-002  1.345660870055712E-003  2.071172745188734E-003
 -1.118115854049444E-003 -6.011247457113086E-003 -2.320363029851596E-003
  4.664432878313838E-004  5.903499084109489E-004 -9.406637292308784E-003
  8.209514480890799E-003  1.623325076186016E-003  4.099027521530523E-004
 -7.679056344474118E-003  7.636108418541429E-003  8.338212553872282E-003
 -2.654803172194710E-004 -6.521135700097178E-004  1.862943845315098E-003
  1.293706711667755E-002 -2.676616234008849E-003  8.651403742414372E-003
 -1.505017931660270E-004 -1.395377913408613E-003 -1.053838600725910E-002
 -1.278449513469767E-002 -2.383794483645389E-003 -3.533083308096081E-003
 -1.403333161268699E-003 -3.105222114037216E-003 -3.815224070095186E-003
 -1.310058271838149E-003  8.182142415660079E-004 -7.238852886727870E-003
 -8.395270895253456E-003  2.632141884600259E-004 -5.384709971098901E-003
  1.871008416094612E-003  1.036489478976164E-002  3.785470164992120E-003
  3.998904363811694E-003 -2.639248372202164E-003 -4.044159564274395E-003
  9.996742597333491E-004  5.503444262497854E-003 -7.985142282639966E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  8.877349892179567E-002 -0.161750541407981      -0.294973444873868     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.636454067691855E-002  7.960283668090873E-002  7.118770265349932E-002
**************************************************
     Configuration num.    376
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95953683200650       5.183438631860836E-002 -3.708701937936515E-002
  5.157365641193120E-002   7.93316437165825      -4.068859809268904E-002
 -3.742824510593817E-002 -4.278758965077892E-002   7.96280328525727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137769576573190       0.195301270774874       4.830874059243164E-002
   4.20256671244624       0.156439661339401       4.213007441858259E-002
  0.236854100297197        4.09102101475482       1.218289949311701E-002
   7.88767540989226        7.75441397808531        3.94012425662818     
   4.14956883468362        4.20116687849323       3.857352777540367E-003
   3.84110851759572        7.81336814690282        3.96901228966900     
   7.78350857519472        3.86614098850944        3.94303017897103     
   3.88835572802437        3.77587603488335        3.97362172058552     
   2.01308550652828        1.98535750141674        2.01089593306995     
   5.99288612480292        2.01141793848969        1.99241594001742     
   2.03891623908816        5.95190373943016        1.99064301065903     
   6.01900834855442        5.97792243325732        1.97189409485467     
   1.99434839637700        1.96412735764102        5.99242521634022     
   5.97399456147430        1.99002267114567        5.97378141972573     
   2.02011656373595        5.93086912530378        5.97200819171727     
   5.99995429470262        5.95623967206712        5.95358790764369     
   2.25257272529065        1.56811842468027       0.148605954248753     
   1.70344639499706      -2.237419856869866E-004   2.40643618147230     
   7.90864761830087        2.35885090301266        1.60865613463892     
   5.57122800343592        2.27782188463927       0.115604352003774     
   6.30757262556554       0.126052675375797        1.61335143258301     
   4.07754653230331        1.66354488483311        2.37590406958341     
   1.60475106287405        6.20638411359093       0.135116023749371     
   2.32278466036452        3.97145926113446        1.61607648989549     
   7.91783522934114        5.69047126898900        2.36188669573297     
   6.28955100562396        5.56385997014092       6.298083806628879E-002
   5.67839968801523        3.89659641412020        2.37222806828228     
   4.11971462112180        6.26534257643958        1.58293053856871     
   1.77352346338086        2.40261646326426        3.87290061000428     
   1.75249939442916        7.89037660053515        5.62796580254745     
  4.812385748581194E-002   2.21032086061550        6.31670196591519     
   6.41421639506913        1.74509196057646        3.86903107576991     
   6.27486070971299        7.89954514069463        6.27511362019514     
   3.94082347730467        1.71790688751403        5.66810513572659     
   2.47279587212250        5.69808819421117        3.84594308621956     
   2.28777711109613        3.97079591955043        6.31620431821570     
  7.406723964956305E-002   5.63683204612360        5.63871930237472     
   5.74737306589790        6.39132823512046        3.88091782589919     
   5.72483544974523        4.01358581496200        5.63263325319136     
   3.96638105804292        6.22427305683705        6.30569305217167     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236827421046     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.138637896746400E-003 -4.410991849348123E-003 -6.089016426953567E-003
 -6.467025399503920E-003 -7.983920993112007E-004 -9.980332515852730E-003
 -1.050813249360536E-003 -5.496688730291365E-003  1.501386244547203E-002
 -7.762438804645273E-003  5.004972334087864E-003  4.608758144693984E-003
  1.505071132819836E-002  9.791046495946623E-003  9.858080704893272E-003
  7.643269735149462E-003 -2.551404977242043E-002 -9.196777058430942E-003
 -1.193777981730922E-002  1.613833689908699E-002 -1.376675205504110E-002
  1.270929183544895E-002  5.740909000517079E-003  3.286400714874121E-003
  3.306859094395648E-004  1.554001094126663E-003 -5.246481813693545E-003
  3.915329827417416E-003  2.838781418608624E-003  5.468613793045810E-003
 -4.341416524993940E-003  1.212175879488299E-002 -8.249532451802814E-003
 -2.428506483866285E-002 -6.882101394749738E-003  1.562877031506910E-002
 -1.956666612428610E-003 -1.065242079481361E-002 -2.074616646489163E-003
  8.699717193687527E-003 -9.741087545859971E-003  8.066517394789514E-003
  1.455756853719320E-003 -1.721073126488192E-002 -8.441384255952532E-004
 -8.042634492816328E-003  1.295894438839551E-002 -8.836388023777819E-003
 -4.237810277320569E-003  6.583003194862849E-003  6.806684690547357E-003
  8.924179143334021E-003 -1.064054162208200E-002 -1.536152088536763E-002
  3.629040071067737E-003 -2.008350564009305E-003  4.288044085089295E-003
 -4.363476185896381E-003 -6.173217615807496E-003 -3.242377928105204E-004
  4.012590364014366E-003  5.837324148708660E-003 -8.080744183456723E-003
 -1.318783494472220E-002  9.664013750167937E-003  3.456392731693158E-003
  8.958912536339261E-003  1.075061614938326E-004  9.284357809978062E-003
 -3.616310520045427E-003  6.114395854031490E-003  4.247655789707053E-003
  7.385350907267709E-003  2.005774259687310E-003 -1.003480853511468E-002
  1.063900570002463E-002  2.352875741220401E-003  3.516277536225066E-003
 -2.319770442762980E-003 -3.068135343800354E-003 -2.389818277234702E-003
  1.684557289697285E-003  1.298017649725609E-003 -7.873600955208827E-003
  8.518786443338118E-003  3.799952972095400E-003  4.221989022693723E-003
 -8.206001334783655E-003  8.472800186201090E-003  3.787973855022146E-003
 -2.687968328130042E-003 -2.328207914615969E-003  9.125737905750864E-004
  1.311825084882421E-002 -1.375036754661509E-003  1.340182068386618E-002
 -2.424437921872650E-005 -1.421718415168152E-003 -1.163346832804393E-002
 -1.120723018111258E-002 -1.347104413647706E-003 -5.067935847449232E-003
 -4.661511609209651E-003 -7.418356652649923E-003 -2.425823777172531E-003
 -2.714450504456109E-003  8.580826949109042E-004 -9.405398969578293E-003
 -8.479540573825932E-003  9.219409491369927E-004 -5.909723096865505E-003
 -7.556662803553868E-004  9.187776894997423E-003  2.298254141016614E-003
  2.226213857045991E-003 -6.439586365598801E-003 -3.730480296493870E-003
 -5.942441838420408E-004  3.375625286841394E-003 -1.538895359914851E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -8.832678756998551E-003 -8.956995709207174E-002 -0.269581849828026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.545935779318999E-002  6.999517537170126E-002  3.734796904861980E-002
**************************************************
     Configuration num.    377
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95937386353588       5.176863662465035E-002 -3.721712166383716E-002
  5.157476301257450E-002   7.93332588966376      -4.070155124117542E-002
 -3.742853708785882E-002 -4.278792344154841E-002   7.96286540397579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137741298643786       0.195337302104782       4.833202117690309E-002
   4.20251000487472       0.156418741142481       4.210245436803114E-002
  0.236857798634255        4.09112649716335       1.212528447818369E-002
   7.88752336731870        7.75446561214153        3.94000268334856     
   4.14945106464021        4.20121883054801       3.740787226400233E-003
   3.84100483001817        7.81354936564331        3.96899540120040     
   7.78338185411862        3.86610369979339        3.94297257076074     
   3.88828948669263        3.77590578171763        3.97356038246705     
   2.01305235326156        1.98535432475202        2.01092751007738     
   5.99275008890932        2.01139581020336        1.99232001378481     
   2.03890328730494        5.95200984339910        1.99065942776088     
   6.01893731536619        5.97805299688006        1.97177486820545     
   1.99434270152642        1.96417764646654        5.99244573997675     
   5.97384498786015        1.99005089177457        5.97369232506585     
   2.02005365063212        5.93107088173692        5.97202629308219     
   5.99986725660439        5.95627646344548        5.95353735691482     
   2.25250564384803        1.56796217085670       0.148577039905609     
   1.70328196302797      -1.576219936907809E-004   2.40668323837133     
   7.90851329101532        2.35880284984925        1.60843495797900     
   5.57105386475737        2.27788632626866       0.115483525024319     
   6.30741843967814       0.126034034604049        1.61332373373439     
   4.07751156499271        1.66338428564008        2.37581631159174     
   1.60470223109986        6.20646257571041       0.135030315693574     
   2.32274796456581        3.97140308478745        1.61599241629265     
   7.91763350939933        5.69053709700696        2.36187020805694     
   6.28926975708188        5.56395565805995       6.288197368067577E-002
   5.67828199164926        3.89659544729142        2.37209366728065     
   4.11962403521112        6.26543847638097        1.58303996811932     
   1.77344100965114        2.40267670865612        3.87277828363395     
   1.75262702695931        7.89047132045498        5.62786800841271     
  4.826880906015514E-002   2.21040408416528        6.31670127840322     
   6.41406181162839        1.74509391910662        3.86878196958433     
   6.27476748556875        7.89964720330763        6.27510219761044     
   3.94076887486674        1.71790194659467        5.66815175056230     
   2.47274464179839        5.69819012641277        3.84592527559569     
   2.28775579232175        3.97082811182695        6.31630767348515     
  7.413839234824743E-002   5.63693829779746        5.63881588424038     
   5.74725177523461        6.39125172682411        3.88081787431374     
   5.72464043304165        4.01373400173565        5.63269454244589     
   3.96629612533714        6.22430338619338        6.30567944601237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236816906741     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.322694673684573E-003 -8.253092392457615E-003 -5.633085583604977E-003
 -7.023148615689339E-003 -5.137674353922699E-003 -1.000948196325310E-002
 -2.670781673209547E-003 -5.131888965810599E-003  1.452861360187004E-002
 -9.329408347509702E-003  8.590499352077945E-003  4.190078503634737E-003
  1.640418764592623E-002  5.226916978494747E-003  1.227285164896639E-002
  9.393414150290273E-003 -2.346951935858192E-002 -8.613103407643765E-003
 -1.273646180417301E-002  1.635521930450098E-002 -1.705406318288756E-002
  5.778109306042785E-003  8.711030946519677E-003  2.687620688858116E-003
 -4.282521427928510E-005  4.448342372015468E-003 -1.480067672838385E-002
  5.279584201085631E-004  6.762645571296753E-004  2.225956984175999E-004
 -4.518523861707646E-003  6.469783125439048E-003 -1.156431175965829E-002
 -2.156085914537620E-002 -1.049582355514127E-002  8.141909088981221E-003
 -4.375046592030623E-003 -8.986205955976876E-003 -4.139094455082737E-003
  1.137185499816472E-002 -1.285655424650656E-002  1.138845776256528E-002
  5.424524922081813E-003 -1.769574938613627E-002 -2.075635048822755E-003
 -1.027004158848898E-002  1.396791214845212E-002 -4.552480192035070E-003
 -2.151167728628940E-003  9.821562249221007E-003  6.963804101912655E-003
  1.304762378958581E-002 -1.025798363529632E-002 -1.840621333232328E-002
  1.284862179036090E-003  2.306684821804729E-004  6.365255966752014E-003
 -1.030321824639106E-003 -7.933525168072733E-003  1.121296383505456E-003
  4.410317314339740E-003  3.705213574925537E-003 -5.771963541059621E-003
 -1.161854494237754E-002  1.269875616336436E-002  1.991048371568974E-003
  6.022780236750691E-003  3.040746711964197E-003  1.140870545493986E-002
 -4.964251047117979E-003  8.511974469340751E-003  3.595039725470935E-003
  5.216530283514982E-003 -5.787798870774464E-004 -1.115015161275444E-002
  1.350087671032633E-002  6.964069207596516E-004  3.827941051935415E-004
 -1.450126821414320E-003 -3.721452654569782E-003 -4.009405609524852E-005
  1.265346093460648E-003  8.415175302282124E-004 -1.071166397937434E-002
  8.492545562580734E-003  7.741006337714145E-004  7.003684895180860E-003
 -8.921634069926441E-003  8.370711448694437E-003  6.519575111729068E-003
 -4.837322812421495E-003 -9.649966034838441E-004  1.640567756073189E-003
  9.274093240643636E-003 -3.056144674941578E-004  1.557735371867695E-002
 -1.593560595023097E-003 -6.735880824386992E-004 -9.188585238137295E-003
 -1.170220638265754E-002 -2.923400021652458E-004 -4.605381421572214E-003
 -3.059227027125330E-003 -5.453738829461169E-003 -2.321735524091741E-003
 -4.205678358016440E-003  2.832148876260160E-003 -9.482586134391457E-003
 -8.251513800652734E-003 -2.105733136196794E-004 -4.884570378911368E-003
 -3.534319524307112E-004  8.264833532591939E-003  4.368894700860220E-003
  4.390578738687098E-003 -9.766618392534478E-003 -4.407631205030782E-003
 -3.988030570813089E-004  4.739060782042536E-003 -1.700324741430223E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -4.486921517497834E-002 -0.129935835224760      -0.294397461464787     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  7.197623704926127E-002  7.532772731656524E-002  3.382313774757374E-002
**************************************************
     Configuration num.    378
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95923151234036       5.173066653738793E-002 -3.734647015164519E-002
  5.157597445581916E-002   7.93348676183462      -4.073787248146554E-002
 -3.742878874038843E-002 -4.278821112816425E-002   7.96291894267588     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137714877337032       0.195385907647660       4.834211369283886E-002
   4.20246964403353       0.156432411156553       4.205466079985876E-002
  0.236880238413551        4.09124265493183       1.204399522977326E-002
   7.88737567161746        7.75455370480277        3.93985238795993     
   4.14935974012633        4.20128908299456       3.632693761410103E-003
   3.84091410638783        7.81374317759719        3.96895662378445     
   7.78326618627943        3.86609758652006        3.94288696347846     
   3.88823406646597        3.77594634664221        3.97347975303736     
   2.01306006523752        1.98533146302137        2.01095657740037     
   5.99264231111017        2.01135501460070        1.99222254435088     
   2.03888037244399        5.95213949681247        1.99064236729566     
   6.01886477224460        5.97823513227574        1.97165266176748     
   1.99436762186195        1.96423778110067        5.99244527985504     
   5.97370773075263        1.99008646495870        5.97359988674009     
   2.01998236503421        5.93123984689072        5.97201525537529     
   5.99977353216020        5.95632184289610        5.95346511664216     
   2.25244902927548        1.56781438095948       0.148560139047160     
   1.70315323873643      -8.363061480688501E-005   2.40689212297767     
   7.90842428361938        2.35881562066236        1.60821283945680     
   5.57087004886332        2.27795853126329       0.115378183183935     
   6.30731430871238       0.126003583076219        1.61319070514682     
   4.07750107983391        1.66322735551281        2.37571360061726     
   1.60470870308223        6.20653138862650       0.134953972223420     
   2.32266362170366        3.97132837464410        1.61589893233929     
   7.91744630621742        5.69066771892174        2.36180841122227     
   6.28901209846991        5.56412058281392       6.271988670524972E-002
   5.67820689880000        3.89662619906693        2.37194846654502     
   4.11956172642412        6.26553133279946        1.58319450297586     
   1.77341077498682        2.40272782354212        3.87257835925596     
   1.75277496120081        7.89050926465291        5.62775147652634     
  4.841695571582590E-002   2.21049957533793        6.31670700964493     
   6.41390769801055        1.74517004357892        3.86850677864019     
   6.27469764731309        7.89976276844170        6.27504897776004     
   3.94076746276257        1.71789572759332        5.66819030263275     
   2.47275806213698        5.69829479719152        3.84590426848953     
   2.28775446032922        3.97086551114532        6.31634935789538     
  7.423917742692271E-002   5.63710501000193        5.63886257721671     
   5.74711289755416        6.39123895183954        3.88061294747055     
   5.72451328640997        4.01386147964935        5.63265765280911     
   3.96623970039809        6.22432904435344        6.30567144099713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236795048615     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.517283888254543E-003 -1.325576541874953E-002 -3.124325108375594E-003
 -9.915188100501472E-003 -1.201242275502006E-002 -6.739287391352917E-003
 -8.327033289585326E-003 -8.526665239874932E-003  1.996083703500855E-002
 -5.906560292294083E-003  8.433108266937005E-003  5.211609361097718E-003
  1.508334362400585E-002  3.892114473895940E-003  9.905891042797916E-003
  1.035223195758130E-002 -2.669675201631880E-002 -1.081523287697914E-002
 -1.235929467534968E-002  1.815018658489438E-002 -1.736518970696147E-002
  4.527476927353733E-003  1.165798282811397E-002  3.519767373734584E-003
 -6.379728417533162E-003  8.522096388397935E-003 -2.079812957409912E-002
  3.576232685361712E-003  1.276295645878474E-002 -2.700165473432951E-004
 -2.931388404376462E-003  1.441426189616533E-003 -7.711929526969864E-003
 -1.805048770939926E-002 -1.862134574293209E-002  5.863561064408294E-003
 -1.191166130446531E-002 -1.202456210966331E-002 -1.136334185580339E-003
  8.921909637870136E-003 -7.543734940821760E-003  7.456997386652961E-003
  1.343863329486188E-002 -2.189532143452316E-002 -2.640694410792666E-003
 -7.507183344076797E-003  1.810701344744102E-002 -4.779471987735203E-003
 -2.050320456587897E-003  1.016462524036613E-002  6.171801998847345E-003
  1.240914878728726E-002 -1.125727393263058E-002 -1.777707697186837E-002
 -5.881566821960231E-004 -1.013803850647354E-003  6.239771050694899E-003
  1.411007241582710E-003 -8.461966238710190E-003 -8.533515613864560E-006
  2.751749334695022E-003  5.264622176475347E-003  1.265188624936878E-004
 -1.302120700168825E-002  1.405291804988480E-002  2.248552790827228E-003
  2.898671604840520E-003  4.962272038078416E-003  1.097894783650018E-002
 -2.397649270093152E-003  1.085482540586019E-002  3.564742449991255E-003
  6.598356732368130E-003 -3.012277866076627E-003 -9.955489223753148E-003
  1.481094643815618E-002 -2.181464288827571E-003  3.231123570859789E-003
 -3.108259851751491E-003 -5.222077243090002E-003  1.917962193921310E-004
 -8.540069178198858E-004  2.214636362574442E-003 -1.520343395043099E-002
  6.438428630452434E-003  1.307372530818630E-003  1.350098552202634E-002
 -1.021539191578687E-002  1.322553344962839E-002  6.268238918627759E-003
 -7.066143221793559E-003 -1.884361353370606E-003  2.701168193400027E-004
  1.043646752151223E-002 -3.565733971548427E-003  2.030554607352712E-002
 -2.585098953335380E-003 -4.206938909062985E-004 -9.093721166128610E-003
 -1.537876853606028E-002  9.790340365343100E-004 -5.766602654030601E-003
 -6.389359653745461E-003 -5.095561226879966E-003 -3.898390724563926E-003
 -5.458522285812881E-003  3.116700009624999E-003 -7.474410872281917E-003
 -1.122957253209131E-002 -3.982965840236776E-003 -3.710579215472393E-003
  1.571101614146360E-003  7.163288119093426E-003  1.102063724659614E-002
  2.673930225591072E-003 -9.351843974998190E-003 -1.076513768936062E-003
 -1.950541876102923E-003  6.517900211228115E-003 -3.189294866916625E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  1.560822458346507E-002 -0.227258342904040      -0.342942517929701     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.552909649762744E-002  8.286576744335758E-002  7.318832546209970E-002
**************************************************
     Configuration num.    379
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95909166561120       5.168888019282878E-002 -3.753628414487639E-002
  5.157706314127684E-002   7.93364138447064      -4.075655840830256E-002
 -3.742910581633355E-002 -4.278857360616443E-002   7.96298640011030     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137705139105721       0.195426564567786       4.836133490087938E-002
   4.20243033934193       0.156453215314947       4.196560247939501E-002
  0.236897180662285        4.09136149539065       1.197273865708530E-002
   7.88724265905488        7.75462881264242        3.93966140380398     
   4.14927362359500        4.20134681825265       3.508195557448097E-003
   3.84080408053462        7.81394893895882        3.96890143079781     
   7.78314586498206        3.86609122504326        3.94275597996923     
   3.88817608773148        3.77598610641925        3.97337846698031     
   2.01305388008624        1.98530763599571        2.01097868283801     
   5.99255266825001        2.01129986111080        1.99208736860458     
   2.03884980385808        5.95226057036101        1.99059830864379     
   6.01880387229762        5.97840166508614        1.97149170031919     
   1.99439224196041        1.96425713206613        5.99246088748707     
   5.97356552745737        1.99008156178869        5.97344566665851     
   2.01988354355672        5.93138194468581        5.97199019827906     
   5.99964805254628        5.95636660508978        5.95336086002021     
   2.25239563877084        1.56766401460616       0.148515935806477     
   1.70298374624330      -3.266796670378895E-005   2.40708166807356     
   7.90830150828478        2.35889345185558        1.60793676064958     
   5.57068500261901        2.27800852250011       0.115220651674047     
   6.30720705880206       0.125908657035340        1.61303115129400     
   4.07756656374709        1.66308907431691        2.37556092562580     
   1.60470412977269        6.20665629066234       0.134855262431533     
   2.32256144986775        3.97131505604264        1.61581331104766     
   7.91727101350279        5.69072715889182        2.36165542073013     
   6.28872961831820        5.56429140331586       6.256019483470447E-002
   5.67815101706313        3.89670307497583        2.37178232341776     
   4.11949490317789        6.26563145284850        1.58329949307248     
   1.77338198045710        2.40277484093086        3.87240072206777     
   1.75286741336126        7.89060254227971        5.62763013523386     
  4.857311889203993E-002   2.21062747258897        6.31675564965381     
   6.41376516705652        1.74527815623419        3.86817614752710     
   6.27463635579503        7.89982728612867        6.27496860265749     
   3.94075697303848        1.71790912486477        5.66823850652740     
   2.47276758552348        5.69833671501798        3.84596268348589     
   2.28772771584430        3.97095171745406        6.31639841347429     
  7.437929467362345E-002   5.63723435456712        5.63890409312245     
   5.74692445536178        6.39121933895382        3.88042446048999     
   5.72438026775680        4.01398123570086        5.63261748178508     
   3.96615785275693        6.22440028041682        6.30566678882538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236773193879     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.792188460672462E-003 -1.027266874036463E-002 -3.814514232947821E-003
 -7.612036894444054E-003 -1.441656335596260E-002 -1.822165706757368E-003
 -7.508993551181405E-003 -8.897965299818929E-003  1.734399987091299E-002
 -8.636745373105617E-003  6.678365668574133E-003  6.138460792929537E-003
  1.249323234238480E-002  6.277655332478383E-003  6.715325845253664E-003
  1.328920958990772E-002 -2.918967038938270E-002 -7.146722007595771E-003
 -9.177438882764743E-003  1.455451826704661E-002 -1.491346156696259E-002
  6.474571944857644E-003  1.107293128501218E-002  3.429691083887966E-003
 -3.153968050633046E-003  8.475352147023392E-003 -2.335589652382982E-002
  8.924071587065485E-004  1.844168161703459E-002 -2.475753039477733E-003
 -9.596602957647932E-004 -4.096389125910713E-004 -2.901883280023188E-003
 -2.012317185906969E-002 -1.631566888367467E-002  6.056298341673920E-003
 -1.202850341615903E-002 -8.047280205855998E-003 -4.711724440709963E-003
  1.323353575346648E-002 -4.074358479926038E-003  1.408803749593354E-002
  2.174105452829775E-002 -1.812634141168757E-002  4.261709032016608E-004
 -2.141393512846919E-003  1.779651507964706E-002 -4.823269195047736E-003
 -2.089755139859104E-003  1.057251064122073E-002  7.153498408907137E-003
  1.562362287352418E-002 -1.125284866608285E-002 -1.916282087677352E-002
  9.693853864741187E-004 -5.659424818343419E-003  6.704518422659642E-003
  2.118674548583005E-003 -8.200459613398089E-003  4.867626969533513E-004
  3.052493818009301E-003  9.931856905162316E-003 -1.320019460085691E-004
 -1.884261358744827E-002  1.401642681192109E-002  4.394508130947464E-003
  3.112529491883838E-003  1.831165937571340E-003  1.316174888730874E-002
 -6.279880634810504E-004  8.533220688776582E-003  3.304111171485756E-003
  7.532393500210629E-003 -5.990240152314217E-005 -7.341102945931701E-003
  1.755269654377114E-002 -3.374892990194122E-003  9.294170380975897E-004
 -4.928140452184718E-003 -9.704548454162921E-003  4.240206418902836E-004
 -1.121982138488961E-003  2.331240902313425E-003 -1.578055917106357E-002
  6.442798149536811E-003  1.888788833844678E-003  1.501086221117661E-002
 -8.162938104198497E-003  1.115412636658303E-002  7.576699849599971E-003
 -9.217499532828421E-003 -4.270316540954438E-003 -1.631012112191498E-003
  1.090209336413254E-002 -6.634606339979361E-003  2.368377438543034E-002
 -3.204724360358433E-003  2.079282799940759E-003 -9.044286053498831E-003
 -1.577144785823820E-002 -1.418967090980623E-004 -8.020073956037432E-003
 -6.863505233370060E-003 -1.854776907935063E-003 -9.962572464263034E-003
 -4.516450763854789E-003 -5.748066162289270E-004 -8.213546453856564E-003
 -1.582617670780706E-002 -3.020316866783493E-003 -2.516531333049469E-003
  5.134184391777057E-003  7.505117174497884E-003  1.044336837575609E-002
  3.113068265701298E-003 -9.749398468093248E-003 -2.235270321037058E-003
 -1.187268252316885E-003  4.087423074211068E-003 -4.199671652943832E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  5.106845944946660E-003 -0.251323051850638      -0.376703211887130     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.156511472760315E-002  7.489637973866960E-002  8.712442002228858E-002
**************************************************
     Configuration num.    380
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95893958057372       5.163205805299510E-002 -3.770161196423148E-002
  5.157823137576565E-002   7.93378394846306      -4.080903518428432E-002
 -3.742947838383023E-002 -4.278899952154666E-002   7.96306566328950     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137705502458710       0.195472659199291       4.836175584870392E-002
   4.20240654871910       0.156445632912779       4.189473263957658E-002
  0.236904529157306        4.09146266719356       1.189295697449307E-002
   7.88708791400125        7.75468358299622        3.93946465270512     
   4.14918873732786        4.20138916139302       3.405655887319474E-003
   3.84068664499498        7.81412604947549        3.96884441874484     
   7.78302665314008        3.86606544570895        3.94263757990295     
   3.88813088875199        3.77603500382707        3.97326615024774     
   2.01301371229735        1.98528173268230        2.01099727484021     
   5.99242256798349        2.01123018478314        1.99192349825561     
   2.03879354061238        5.95237631761678        1.99052913676582     
   6.01874523252729        5.97852741697146        1.97131919327496     
   1.99442241309285        1.96426190101533        5.99246544105988     
   5.97340034550115        1.99007530899383        5.97332888861305     
   2.01976992271736        5.93153157167888        5.97197032066755     
   5.99951431415771        5.95636326535544        5.95329661142604     
   2.25234789715260        1.56749924577397       0.148459160928581     
   1.70284408154903       1.066025292033091E-005   2.40727657571843     
   7.90819070611940        2.35890229829328        1.60764521050378     
   5.57049763132530        2.27801686082936       0.115079209340975     
   6.30712568152947       0.125808497844237        1.61283027840554     
   4.07763451506862        1.66296244965046        2.37544403879265     
   1.60466577866437        6.20673056214325       0.134692905330533     
   2.32246189822787        3.97135582274050        1.61578571823764     
   7.91705759929469        5.69082497139999        2.36145361853452     
   6.28844413033305        5.56438385215303       6.244957381410249E-002
   5.67813790134749        3.89680631277661        2.37159985711261     
   4.11942214437830        6.26566184130053        1.58337617867715     
   1.77330998956932        2.40285148620237        3.87228377491508     
   1.75287399331867        7.89065816930968        5.62747677891902     
  4.876053923080392E-002   2.21077118174552        6.31680183081051     
   6.41356735302714        1.74541852601528        3.86785865585728     
   6.27460769699564        7.89984549043790        6.27486833649363     
   3.94080384980298        1.71788379849512        5.66831605051497     
   2.47285315539625        5.69842378654446        3.84607247745006     
   2.28766544247688        3.97098960596624        6.31641294890842     
  7.451810656981309E-002   5.63737304642480        5.63883520255842     
   5.74672944556086        6.39124934288992        3.88019863278112     
   5.72420317545249        4.01408045163792        5.63258414049105     
   3.96607955587455        6.22444473909771        6.30563302429508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.236741929453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.459375374644161E-003 -1.221688089489897E-002 -5.556928498574997E-004
 -1.411557545983840E-002 -1.212468838414244E-002 -2.927263530785401E-003
 -5.353922598602861E-003 -8.012431263562946E-003  1.695038052039206E-002
 -7.826041111025639E-003  5.975708135988550E-003  7.790900572616823E-003
  1.067322769621101E-002  7.388738179475060E-003  4.990775826040591E-004
  1.662373547935050E-002 -3.105945180856081E-002 -1.035907924006285E-002
 -1.292500030267566E-002  1.555973862377529E-002 -1.632338915145125E-002
  2.475655343673255E-003  7.628244076753722E-003  7.631592294156202E-003
 -3.029292580174647E-003  9.798813567097730E-003 -2.025710001396891E-002
  4.862659473200196E-003  2.039222396619083E-002  2.109313890227535E-003
  2.928293046671647E-003 -2.113919108139647E-003  5.729532082511946E-004
 -2.571718480205156E-002 -1.884483909670214E-002  1.009538160134840E-002
 -1.418540344097569E-002 -1.684516012732885E-003 -1.969503838098526E-003
  2.209527556982225E-002 -2.972837282274377E-003  1.498271166860411E-002
  2.563038962703312E-002 -2.045001006531454E-002  2.216356431641187E-003
  1.803903222243624E-003  2.509862990700861E-002 -8.740439049876671E-003
 -2.383523643680887E-003  1.063443668265552E-002  8.527061134426119E-003
  1.459880709155044E-002 -1.158094641833615E-002 -1.933926533868802E-002
 -8.564288058986868E-004 -3.354393365160133E-003  7.852835929057901E-003
  2.092129491444948E-003 -7.158728887916624E-003 -3.021966106666300E-004
  1.449131782834831E-003  9.637083278600410E-003  3.220705848876348E-003
 -2.054991080172872E-002  1.249964440713301E-002  3.239679114541017E-003
  4.793757835805510E-003  3.992808666584708E-003  1.723066729236010E-002
 -7.313673334139550E-004  4.765251872219656E-003 -2.959439698265573E-004
  1.038003020806993E-002 -3.341831506100742E-003 -3.950361597982189E-003
  1.855561698521017E-002 -3.876601094230670E-004 -2.941023011374104E-003
 -7.911080022848401E-003 -1.336430015128868E-002  1.377153193951349E-003
 -2.175871286080356E-003  5.751444431942649E-003 -1.553285867100167E-002
  9.664823731972035E-003 -3.414690112502456E-004  1.316132927545504E-002
 -3.204576768038704E-003  1.355189183525563E-002  8.242567548893071E-003
 -1.211145306170703E-002 -5.657165734114102E-003 -2.295252103665768E-003
  1.398963240392334E-002 -1.013936341749590E-002  2.618419798849098E-002
 -5.601786920507384E-003  3.642650892874479E-003 -8.795417899764381E-003
 -2.039879445503067E-002  1.248229553176963E-003 -9.358065804564223E-003
 -1.191443010029533E-002 -4.850727134424413E-003 -1.572138020931738E-002
 -2.824177362120468E-003  1.455312719286742E-003 -6.892417242779709E-003
 -1.684771021978390E-002 -4.065019477075652E-003  2.429220645620426E-003
  6.073406023845014E-003  4.252667658080930E-003  1.363990251049809E-002
  5.740930377301135E-003 -9.889056273878399E-003 -2.438181844581717E-003
 -2.115584765598343E-003  4.699260908270639E-003 -2.656662570313319E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  4.845724369957218E-002 -0.281573635895898      -0.386680039823503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.104601626014685       8.427819507390588E-002  8.007118073487539E-002
**************************************************
     Configuration num.    381
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.157003883581073E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06572826207457       1.178704066988184E-002 -0.101574283051610     
  5.307878151351399E-002   8.12692204182725      -9.430232758136251E-002
 -3.634404813145854E-002 -4.154814668212375E-002   7.73214199714281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150652849701637       0.200859796249983       3.772173453842577E-002
   4.26553865836561       0.159822904317352      -2.734873640023782E-003
  0.255157496724830        4.21848830150626      -1.716429452147311E-002
   7.94550748874064        7.94897269027283        3.67941838238206     
   4.23505792215647        4.32883516284133      -5.619027041592606E-002
   3.85593673949093        7.95015175517057        3.72914456448771     
   7.86132775691976        3.95227942489458        3.74585145193202     
   3.90735989698465        3.85132247531722        3.82189227699445     
   2.03426536319547        2.00059120322678        1.92770375725734     
   6.06048111907897        2.05719436723866        1.86712047950468     
   2.04436628254094        6.07928497649996        1.85487816557736     
   6.10352236777292        6.11492179371866        1.80772457016347     
   2.01482106036294        1.99745114358010        5.79951339874136     
   6.05243051598263        2.00955392746253        5.72340511632049     
   2.04602004345118        6.06992871161106        5.73980555983313     
   6.08028927810757        6.07577350265978        5.69237055577472     
   2.29202286716138        1.52196285000481       2.220659334756581E-002
   1.75984895399320        7.94225752084096        2.21346250467593     
  0.145022114211760        2.41722399822693        1.63733038048433     
   5.57278128430327        2.24322611246330      -7.596231595206265E-002
   6.44507763101115       0.158671193170390        1.59596871115982     
   3.93143672520337        1.65284429847750        2.20788667518992     
   1.57325696981594        6.37403218563125      -4.060830491083059E-002
   2.40532878934040        4.23571987518065        1.49595457833975     
   7.95326236742172        5.76493911197548        2.18078955538949     
   6.42304335128938        5.63212869364837      -0.105218612538308     
   5.66216242817080        3.92749242581883        2.15849951101289     
   4.23463355352006        6.45613730909132        1.45243954786058     
   1.75861553108387        2.48873659340702        3.85510551318416     
   1.70955743127856       8.956460160336616E-002   5.44240883858857     
   7.93102308683934        2.24780535286100        6.15490477239457     
   6.56158380704988        1.84151169922059        3.77880811892437     
   6.34315798981949        7.94957735209479        6.01703284576397     
   4.16506057721750        1.74179992171463        5.31332274006010     
   2.52822502007030        5.78906108428550        3.78324887787894     
   2.32560709403732        3.88195277137845        6.14700063143240     
  0.176315027736490        5.74829378864293        5.42356737847067     
   5.83565825658934        6.54253156703617        3.75505474344911     
   5.74985408545204        4.19172158849740        5.32148517079971     
   3.89763838278255        6.33899489090338        6.06836752919888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.114659671803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.595096268481507E-002  0.164878902277476      -0.143441909439735     
 -0.187753444152964       2.221489522096301E-002 -0.232283509067784     
  0.332162126430346      -0.338897958759320      -2.068627294680569E-002
  0.200899020200166      -9.920027109420984E-002  0.248556115701005     
 -0.111373326462479      -0.353623990772992      -8.075236306202602E-002
 -1.591568195446818E-002  0.137783044804554       0.242125798866988     
  0.219759851251673      -0.159146041190971       3.181529189999123E-002
 -0.131297493201028      -0.252454994435087      -0.102711403797507     
 -4.700684563866196E-002  0.321776898313144       9.565012054105601E-002
 -1.173172817090689E-002 -0.101922705061192      -0.138534594037803     
  0.173041699229353       1.664300088226279E-002  0.263542731977025     
 -6.335578102768477E-002 -8.820703281499112E-002  0.228562614294890     
  4.122935400027893E-002 -0.133371323127048      -9.020968764170308E-002
 -0.212153497620712       4.663272815298182E-003  6.818236462730223E-002
 -0.282471667395193      -6.187294052080490E-002 -7.270252006887860E-002
 -3.821791282753252E-002 -0.111599651912710      -0.207191011490379     
 -0.199726738252856       0.180509582248663      -0.263489688810807     
 -0.230888758546409       0.440379520437849       8.314039100707610E-002
  7.136344708515144E-002 -0.118156722681938      -0.198539687999980     
  0.175630048635262       0.217186154651757      -1.958417052489287E-002
 -0.114777247243115      -0.135047215676364      -0.101656353308527     
 -9.778955046446369E-002 -6.500971409523416E-002  0.191718768795393     
  0.239374990475624      -0.167204331573814      -0.176138232209191     
 -0.104946239545558      -0.423930613600085       0.100196186196207     
  0.243625119835352       5.102493996800935E-003 -0.150693872774162     
 -0.468235757848309       0.346283526316275      -6.522829929525410E-002
  0.275872114389199       0.212659275320135      -5.868708790354214E-002
 -3.470898014903266E-002  5.926106225881789E-004  0.117845115774030     
  0.106813984768130      -0.142967170950095      -7.823764612124787E-002
  2.956636069699204E-002  5.831649366548711E-002 -6.101200585487584E-002
  5.341842506138439E-002  0.116769618160860      -0.235315119434793     
 -0.164982911486368      -0.128209588725804       0.335165086652243     
  0.132907124149027       0.294128241571452       7.472669676963438E-002
 -3.514023762394255E-002 -0.138400959104184       0.181745465475964     
 -0.239838208038165       0.235387808254751       2.057366938140453E-002
 -7.656518721196745E-002  0.150745363180947       1.683491890098272E-002
 -0.316156816034639       7.993841578050397E-002 -0.120430866313867     
  1.819637229976537E-002 -2.030645720496369E-002 -0.155653379232318     
  0.311825545579665      -9.805903295152185E-002  0.278816562448951     
  0.577748593772940       0.124636784951425       0.203926027585019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.74625389799403       -5.11171900959867        4.80080275698048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1112760353236        5.14008087249686        7.29957052345809     
**************************************************
     Configuration num.    382
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.122303180125489E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07521244011115       1.333716352538066E-002 -0.105077151174303     
  5.311024809335658E-002   8.12693410480187      -0.101029988061201     
 -3.631557054204911E-002 -4.151559139116025E-002   7.72608343249809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153804041013436       0.202097559068159       3.457689342429189E-002
   4.27178011017837       0.161581332241477      -4.805985047352444E-003
  0.259021095913805        4.21964877840310      -2.174179158633099E-002
   7.95432034082996        7.94732945219271        3.66820006930776     
   4.23726029298457        4.33210113843302      -5.909933418667819E-002
   3.85995507848352        7.94837099102011        3.71859827702262     
   7.86762551052951        3.95243718350505        3.73801963051878     
   3.91184508792971        3.85213198093499        3.81536618562553     
   2.03714386885769        1.99939996476879        1.92620775255797     
   6.06557409546222        2.05982995780003        1.86325078891331     
   2.04225231740634        6.07724100168382        1.84666412641623     
   6.11330224048860        6.11578569705852        1.79796302769254     
   2.01804120376203        2.00142081724712        5.79169484530157     
   6.06041656712089        2.00738124766704        5.71250003966794     
   2.04383989275108        6.06917779463315        5.72756349592490     
   6.08506598267204        6.07829036477677        5.67769586863374     
   2.28944488043425        1.51909034301828       3.159056867680376E-002
   1.76470305584763        7.94053039028150        2.20632831235116     
  0.152597566856058        2.42587034418927        1.64566746829721     
   5.58359252956016        2.23337257527019      -5.715949582535882E-002
   6.45669360148282       0.168822744166478        1.59750590970913     
   3.92457216955389        1.65203221772532        2.19758229200271     
   1.57702456874672        6.37386704158409      -4.999566876561637E-002
   2.41102502158341        4.24120241787821        1.49358063831006     
   7.94477574190327        5.77627628016096        2.17009022074766     
   6.42202454095826        5.62424184273023      -0.109803160150906     
   5.66631551856870        3.92492009143586        2.13886333596994     
   4.25125257724244        6.43423204780772        1.43655344407858     
   1.75813881350044        2.48644641054162        3.83997719821094     
   1.72154484253063       9.035668188872349E-002   5.45255600398061     
   7.93947937063228        2.24974577452951        6.13559628851860     
   6.57404698843429        1.85220610487128        3.75556602331679     
   6.35505848014310        7.96906231825911        6.00333474793507     
   4.18927211650093        1.74439440738104        5.31958735139574     
   2.53116851637209        5.79805228340133        3.76695117627684     
   2.32332180463738        3.87647824842185        6.12318551188414     
  0.182192480087217        5.75272647798142        5.43062047589858     
   5.85726528048669        6.55021746300800        3.73973441057464     
   5.75594329014825        4.18155155256406        5.30010312601345     
   3.90835635659451        6.32943878676818        6.04940781578134     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.064596009644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.388334044453001E-002  0.191082619988136      -5.667062957650167E-002
 -0.193605279771298       2.196400955092679E-002 -0.177188138114798     
  0.262697793674427      -0.368378338301048       3.832616539751998E-002
  0.211263290880942       4.810737911136885E-003  0.177777979191229     
 -3.744787692379851E-002 -0.404655384913432      -4.913718060737032E-002
 -2.265606106572711E-002  0.150444982277300       0.192959184465335     
  0.222931046105379      -0.187621139314181      -4.360476800388619E-002
 -0.154727733666578      -0.243932659925907      -0.201000474112490     
 -0.132089818331849       0.342714141172754       8.739816916671546E-002
  3.489280716862109E-002 -0.121153514564698      -0.180254640572740     
  0.212834180740364       0.111141365218238       0.263487191656737     
 -0.177821368944663      -9.395430947150658E-002  0.160990657288624     
  1.411730391108399E-002 -0.254102961967912      -8.440128365990303E-002
 -9.215417249915984E-002  5.356802409270203E-002  0.160016643393530     
 -6.344019336381025E-002 -1.916329786658244E-002 -4.333135012674818E-002
 -2.147293240437119E-002 -9.610561555816785E-002 -0.147991946267531     
 -0.176583185509679       0.212584553364786      -0.441876418122569     
 -0.247327490304192       0.418057454559774       9.646758276820688E-002
  4.066847237580300E-002 -8.675625881301105E-002 -0.305110785253665     
  0.146945414864429       0.275816849810754      -0.288685715295726     
 -0.103439075223539      -0.278035542970046      -0.143781771252482     
  2.348593668396876E-002 -0.119427543468809       0.304033935609883     
  0.249587933842099      -0.193488249234578      -0.128474198289113     
 -0.136814763633956      -0.485717344539303       5.133139089219435E-002
  0.540628859907380      -7.791651384325983E-002 -0.104587131896145     
 -0.383237068667889       0.365798532870657      -0.224872092754759     
  0.220799723819384       0.300774435600132       7.100038220857406E-002
 -0.158761681128550       0.171614878169635       0.128669494079076     
  0.173000264828941      -0.142846115657703       0.105940498988390     
  1.669879518097954E-002  5.690136568449689E-002 -0.143390982119226     
  7.096498410180141E-002  0.139588019128242      -0.206627962244600     
 -0.182529986918930      -0.184072867163674       0.530739898731736     
  8.690024550047380E-002  5.878369952652674E-002  2.531082202380013E-002
 -0.262145472210708      -0.183482259821573       9.313662041684595E-002
 -0.246631973800951       0.191304868129750       0.113874542821517     
 -4.527161183732702E-002  0.252463789151825       8.460276304795571E-002
 -0.448160900416424       5.137767168118213E-002 -0.221073745155926     
 -8.470211922841862E-002 -2.088194145707475E-002 -1.762356563278037E-002
  0.377052074111788       4.613152827583342E-002  0.340003121428062     
  0.495172884897274       0.148364724650297       0.185544843010826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.63243762387689       -5.46029853517204        5.11009709958253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2688603789422        6.48372205169313        8.28574202078797     
**************************************************
     Configuration num.    383
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.122303180125489E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08471305663788       1.505472165381098E-002 -0.108774106266498     
  5.313668299156891E-002   8.12713400426039      -0.106418412318768     
 -3.628746173642591E-002 -4.148345769006707E-002   7.72010332605326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157031255772907       0.203787971216022       3.154147087217558E-002
   4.27800624781566       0.163144723948324      -7.015621253155757E-003
  0.263362599937923        4.22004921038765      -2.582931835598173E-002
   7.96361385561412        7.94594760530738        3.65891020705360     
   4.23940630102976        4.33490550573813      -6.181835264588986E-002
   3.86365267683224        7.94761419020507        3.70950180312880     
   7.87474467523660        3.95193435073823        3.73088174702783     
   3.91601435357211        3.85293823911603        3.80912635239391     
   2.03811727845936        1.99932805961065        1.92567713059973     
   6.07070968772829        2.06269448025747        1.85923755664438     
   2.04135693691494        6.07616067435003        1.84054998303216     
   6.12163119250784        6.11553706529811        1.78928964664431     
   2.02130592368118        2.00469750952897        5.78415271284085     
   6.06829105367164        2.00502251556665        5.70263939188645     
   2.04117982561954        6.06838673234661        5.71577628431557     
   6.08935981246038        6.08078849521897        5.66324646860783     
   2.28579880443781        1.51987781237335       3.642862140550632E-002
   1.76565498054940        7.94463335382278        2.20323146501194     
  0.161724423130986        2.43269207942677        1.64873873735155     
   5.59667012378517        2.22671319761352      -4.118846488478230E-002
   6.46719489173905       0.175892612491050        1.59622085242378     
   3.91714643451753        1.65088271890771        2.19305428191644     
   1.58529193271738        6.37203546278102      -5.834919270073421E-002
   2.41489153897836        4.24126878311725        1.49338636384589     
   7.94259093111395        5.78528705429016        2.15769348286099     
   6.41416482635406        5.62132427763196      -0.115441731593954     
   5.67375914117587        3.92628800062097        2.12236151802554     
   4.26813298156253        6.41602128700237        1.42410964090932     
   1.75966139347176        2.48424631155603        3.82824469689848     
   1.73483057555124       9.586714879702257E-002   5.46035098386221     
   7.94819451986361        2.25390722402397        6.11303753769983     
   6.58488609369626        1.86069472128319        3.73997413356449     
   6.36670492033668        7.99029948464882        5.99001303797319     
   4.21230368681259        1.74586208756900        5.32728864088052     
   2.53180703733450        5.80998273011918        3.75116935376373     
   2.32014210799899        3.87317309141612        6.10200578022779     
  0.182818563078624        5.75827469368678        5.43509859507696     
   5.87789226940074        6.55857819779228        3.72511172734593     
   5.76923267929363        4.17467043307283        5.28489407344619     
   3.92416242167812        6.32195993644264        6.03476531740236     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.015017348196     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.485310593369614E-002  0.212415821598705       7.087888731761552E-003
 -0.189685939127791       2.444538569777567E-002 -0.140727542822576     
  0.161578815223946      -0.372751739410066       7.274301081651631E-002
  0.213906939322580       9.257714383070491E-002  0.124761070390268     
  1.880275355440185E-002 -0.447067546603045      -3.659834418682729E-002
 -1.167338378999837E-002  0.175818624897020       0.169672410895343     
  0.224925377732022      -0.203062623615605      -9.636417368137296E-002
 -0.148739093342456      -0.234370621160077      -0.258041131227949     
 -0.169398255833643       0.342210089078850       6.008580010864585E-002
  8.604674542127744E-002 -0.148010894468901      -0.174174076675121     
  0.218146578940649       0.193890690588551       0.239575724658548     
 -0.217332042903862      -8.577254883526610E-002  9.902205032816901E-002
 -1.322027189991315E-002 -0.326683180358271      -7.694467940581605E-002
  5.269411819275811E-002  0.105582152174195       0.237225128870840     
  0.171214180170477       2.967959380602359E-002 -3.427045293535714E-003
  1.145181446060765E-003 -4.090735460096590E-002 -7.773117406428824E-002
 -0.133975065533789       0.223050187006719      -0.547919332821089     
 -0.235628229209921       0.326612814718631       6.322284794673461E-002
 -3.401675371426842E-002 -5.948454789912733E-002 -0.367697243948219     
  9.433998066793262E-002  0.321006587758124      -0.506872252057918     
 -9.168879859643222E-002 -0.362463738762826      -0.166114084926341     
  0.151279866911366      -0.145873986881340       0.368894143791971     
  0.239549349216535      -0.194795778001497      -7.841699588131172E-002
 -0.149179399108276      -0.471352020190994       2.283439933786187E-002
  0.762756912291444      -0.147834293268270      -6.911999730064609E-002
 -0.231943190929463       0.345653254523073      -0.338406689070262     
  0.157074049177166       0.339168594669953       0.189131778952935     
 -0.330879082371001       0.319891303847773       0.145049371305757     
  0.221057557536923      -0.123407025015059       0.255169470954159     
 -4.764376183711484E-003 -6.229093381268262E-003 -0.211241276447126     
  0.100995299028563       0.155947753821436      -0.147349189545486     
 -0.195435853159402      -0.220875021103403       0.608357223902326     
  5.454310706782022E-002 -0.166476543723755      -7.706275497850998E-003
 -0.492975767556723      -0.203216062411252       2.049509990813898E-003
 -0.227929260074254       0.118610832575948       0.221158664465731     
 -8.075746878203274E-003  0.346956699980077       0.133407318120114     
 -0.501218634675081       4.361005727236139E-002 -0.288308118408735     
 -0.179835900493893      -3.347168579695706E-002  0.103295067645667     
  0.363014055832486       0.127434920703080       0.336960077877780     
  0.323800102414486       0.152240702667641       0.129596094766697     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.83222973297256       -6.68347513083167        5.70276761051693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5236722455517        7.61116583770634        8.99361531468246     
**************************************************
     Configuration num.    384
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.122303180125489E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09422349224404       1.707584616368756E-002 -0.111516959262962     
  5.316832323130601E-002   8.12790751023596      -0.112126205232715     
 -3.625957571218887E-002 -4.145157867039737E-002   7.71417061601546     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.160202205120530       0.205978105048389       2.842393513718513E-002
   4.28421913538010       0.165014061597546      -8.911595427808580E-003
  0.268154865568021        4.22035763110699      -3.000278059384928E-002
   7.97257224307821        7.94551858146653        3.65057451988288     
   4.24207469316158        4.33795665107015      -6.472754139817498E-002
   3.86725370944760        7.94814593426218        3.70118878523806     
   7.88203683367276        3.95131499034011        3.72448108802718     
   3.91959011264633        3.85357072234673        3.80312186278422     
   2.03822512623448        2.00057184430568        1.92599931425488     
   6.07620646462078        2.06481470486412        1.85540344269878     
   2.04202763267975        6.07702871654747        1.83496383483405     
   6.12813649708189        6.11575974147313        1.78149721020307     
   2.02384324064687        2.00686382828293        5.77598899368536     
   6.07704964187158        2.00349896228416        5.69403019739258     
   2.03850656310691        6.06780036216298        5.70429465185720     
   6.09307755387751        6.08315257967752        5.64862653723528     
   2.28053851541450        1.52372491432399       3.433864685192561E-002
   1.76403691672433        7.95436979047383        2.20015282040001     
  0.170740975407765        2.43859062450834        1.64517345518316     
   5.60974603758760        2.22434830869854      -3.006191176707141E-002
   6.47628639864274       0.179018793934092        1.59330624691601     
   3.91014735845467        1.64941276336968        2.19488218182395     
   1.59717829516303        6.36784049568477      -6.708005842829984E-002
   2.41698564852755        4.23621788149250        1.49626238618030     
   7.94975695585417        5.79368712829756        2.14495087970928     
   6.40304182431234        5.62198368456591      -0.122646392425902     
   5.68382869180252        3.93280608518232        2.11050409815407     
   4.27947990140731        6.40369296189970        1.41344583569283     
   1.76451205410364        2.48189730322328        3.81885099257351     
   1.74807943356802       0.102910808923610        5.46363006413989     
   7.95892034922854        2.26086531261874        6.08864333484815     
   6.59371727168015        1.86605111367272        3.73285564212957     
   6.37803210450163        8.01037601766564        5.97756133380971     
   4.22981169839412        1.74398035522461        5.33560785930299     
   2.52881702351553        5.82543604813422        3.73702869032802     
   2.31679433102176        3.87267406043293        6.08344582822885     
  0.178065527330116        5.76621307806311        5.43432381048932     
   5.89410302356494        6.56826809365435        3.71187495040281     
   5.78721137478274        4.17133872969211        5.27416894844659     
   3.94026543843684        6.31620307775330        6.02198287200822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.991460181329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.975015021490920E-002  0.212187313562614       4.983087532593636E-002
 -0.190933060104163       2.884487488064684E-002 -0.133707236168053     
  5.920014875608957E-002 -0.354624351171370       8.846234190481271E-002
  0.227807571372835       0.144615016898327       8.999553455669515E-002
  4.333890099146633E-002 -0.473166903824326      -3.700231462463033E-002
 -1.091476346553597E-002  0.204470366054923       0.166674832817238     
  0.237134523093412      -0.195263456521089      -0.128915152426729     
 -0.141163233407537      -0.212202629739860      -0.277591161501592     
 -0.174939353973565       0.321302016484447      -1.300089903043439E-002
  0.131460086855628      -0.148798854542518      -0.125063561901954     
  0.200182965571801       0.245564501593907       0.212338289502679     
 -0.174940646873338      -8.370684953029792E-002  4.972301072817366E-002
 -2.532743338732718E-002 -0.350345677843071      -6.640126533054400E-002
  0.153517239890103       0.150967187226079       0.295903841258123     
  0.347756189405270       7.492691749672996E-002  1.510475536867343E-002
  3.601479526931241E-002  3.078907451264113E-002 -6.394612075675942E-004
 -6.955728808084555E-002  0.216269869540509      -0.543709568264932     
 -0.213385765688334       0.200678866978658      -2.199375638323641E-003
 -0.133881988287242      -5.068773493526360E-002 -0.373181098948496     
  4.501035328518337E-002  0.344192936619882      -0.641830556362067     
 -8.812793772081493E-002 -0.375265681330319      -0.174156749548531     
  0.277338019853851      -0.140667808766006       0.368281081848455     
  0.203082165589736      -0.165785468551638      -3.301351827173971E-002
 -0.136588888254997      -0.389047365050513       2.821989678417823E-003
  0.813138636781872      -0.191978001781756      -5.560112540106079E-002
 -6.714338866638957E-002  0.309698900128695      -0.386792465996832     
  0.106245891489580       0.295966948349271       0.276752665765017     
 -0.449100584982239       0.421823976170698       0.172362589646012     
  0.225845228176842      -8.381504745474391E-002  0.363962186948683     
 -4.025358826707218E-002 -9.326190533005208E-002 -0.252855879372437     
  0.111875513615673       0.157111346121835      -7.557774723344790E-002
 -0.207605397451978      -0.231654648634235       0.559001717651069     
  3.250351395761394E-002 -0.346433804663990      -2.463143151830543E-002
 -0.644604313037574      -0.184637607487829      -7.110538635763086E-002
 -0.178563104706780       1.576116085173052E-002  0.319981165763049     
  2.809389443188780E-002  0.414071772412879       0.161963032809770     
 -0.478389991052163       4.204502434048023E-002 -0.316425754980527     
 -0.240860054332484      -6.135402529768886E-002  0.175049637878670     
  0.294344867799520       0.152759695742816       0.291501068670806     
  0.151878099928868       0.149994693418097       7.098641009935998E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.38154770758094       -8.67265195015582        6.15980992809741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0366536030849        8.37451271226075        9.24714631271273     
**************************************************
     Configuration num.    385
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.122303180125489E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10448641932450       1.931306295422561E-002 -0.112950150884997     
  5.319655010907001E-002   8.12844123511019      -0.117435274374946     
 -3.623562172092950E-002 -4.142419471089119E-002   7.70907444012573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.163640257506948       0.208784476966622       2.573646395681155E-002
   4.29054062998919       0.166689605495952      -1.049629856014258E-002
  0.273168285613341        4.22023482405137      -3.404418242262301E-002
   7.98210792756934        7.94535383405040        3.64501619961756     
   4.24508848752274        4.34027729773759      -6.719284388050061E-002
   3.87117867610110        7.94926765663868        3.69519854879458     
   7.89077971024142        3.95079384956276        3.71921383996600     
   3.92325685387900        3.85363341706203        3.79805183404172     
   2.03852084538542        2.00322745959915        1.92742341749524     
   6.08278242465665        2.06628917841215        1.85200210926124     
   2.04365790531778        6.07874652093008        1.83061158923650     
   6.13351271086631        6.11571557224710        1.77655983855475     
   2.02630594648063        2.00719776423316        5.76820669172929     
   6.08696765999932        2.00230080810047        5.68728885465875     
   2.03765585464647        6.06669168136175        5.69421192311157     
   6.09755522331890        6.08559529054663        5.63593658134989     
   2.27505798051200        1.53083872484716       2.717216328631223E-002
   1.75980956095987        7.96432105586035        2.19862333911782     
  0.177668566768970        2.44494137662760        1.63657358585758     
   5.62218006162525        2.22893846338354      -2.506754794697013E-002
   6.48536408829310       0.177708618688487        1.58889447498257     
   3.90702255706987        1.64642590510097        2.20266669899734     
   1.61278906415992        6.35922532181745      -7.398750738581482E-002
   2.41759711728082        4.22619220737707        1.50035227282400     
   7.96630738713087        5.79909829857343        2.13256050068888     
   6.39219208015927        5.62668326970385      -0.132831094945642     
   5.69575927132588        3.94235995169910        2.10429536447889     
   4.28453730712366        6.39833574392764        1.40596732944550     
   1.77316820033812        2.47778739739851        3.81389466297300     
   1.76074351327999       0.111045140401527        5.46224641177749     
   7.97193873572033        2.27074196881070        6.06570625277914     
   6.60088554009545        1.86624644145950        3.73378831183001     
   6.39005426560336        8.02338621681764        5.96607573979095     
   4.23956831081597        1.73869672127546        5.34502710191710     
   2.52376172097932        5.84169259748083        3.72787458165350     
   2.31317657157638        3.87589470885668        6.06722355617824     
  0.167679396971583        5.77626045640011        5.43068454059495     
   5.90634502673771        6.57842570450406        3.70070462693216     
   5.80981500968117        4.17175595774810        5.26845428340596     
   3.95547477762855        6.31062114837663        6.01338888703618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.010412346768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.658855591823575E-002  0.176128410315451       6.935734747218170E-002
 -0.186389632560081       3.437965107285382E-002 -0.147866839023016     
 -3.822443096068835E-002 -0.309467856063849       7.780687121210203E-002
  0.246413258180830       0.154140713700467       7.078482176785550E-002
  4.549882957967160E-002 -0.468228750673984      -5.657701212857776E-002
 -1.915270274008330E-002  0.226105693871224       0.173726098678804     
  0.250120759767759      -0.172883463477600      -0.124369521679961     
 -0.127634501626437      -0.181802777704924      -0.251590037909504     
 -0.152997774195195       0.282091511675583      -0.110555723030541     
  0.168590349782562      -0.143153168172462      -5.763016214103731E-002
  0.181177052661729       0.242089356599844       0.196800895042143     
 -7.320764511165725E-002 -8.317388713863434E-002 -2.103239539417174E-002
 -1.741647239177151E-002 -0.297056176270879      -5.023684797612780E-002
  0.182222127369870       0.192283787918431       0.341732588139181     
  0.418234067844893       0.104698060349768       2.561339518220812E-002
  7.826028862741340E-002  7.839010544039708E-002  6.139537323266766E-002
  2.259864973899863E-003  0.187831509875452      -0.444741452194939     
 -0.183944296864748       0.103085457108582      -9.274482777499801E-002
 -0.220272641593830      -7.556533097394083E-002 -0.320103658113585     
  1.338414482152105E-002  0.318988509726937      -0.677002823973959     
 -9.166886440214143E-002 -0.307939046413601      -0.179706796501940     
  0.355605676698228      -0.103038715586277       0.303858313794715     
  0.139023581074541      -9.005720576921217E-002 -1.131660147125733E-002
 -9.979664182290837E-002 -0.259338337075180       8.783013010890791E-003
  0.692465279689479      -0.207987496808088      -5.577526293927995E-002
  7.445083802677474E-002  0.263368513227159      -0.327161186346850     
  6.966722483748014E-002  0.199274569925398       0.330935790324411     
 -0.480081777952412       0.464121205525295       0.210155692558739     
  0.187306852046207      -2.709752945156348E-002  0.398226986016471     
 -8.560572018031766E-002 -0.203696744145545      -0.257294079717973     
  9.875479579785661E-002  0.126551689379553      -7.141048054803558E-003
 -0.219203773596812      -0.206994668207366       0.404034567180260     
  2.000528013525250E-002 -0.429859535338429      -1.012207721898626E-002
 -0.672198915175222      -0.133197257199144      -0.118009713991669     
 -0.113610824741128      -0.101121601615094       0.371741136955119     
  6.364337052862098E-002  0.423754425356263       0.176219330237215     
 -0.363687838996557       4.492196866983995E-002 -0.320699956829753     
 -0.269083036539267      -0.102499181796497       0.206469154931913     
  0.179460264579696       0.132080286565045       0.204439073707288     
  1.033530174793312E-002  0.154706647352690       1.157992015969036E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.512518710137563       -11.1629477068711        5.96230504856576     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6741301967732        8.68930568829578        8.89981481742962     
**************************************************
     Configuration num.    386
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.122303180125489E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11463795708075       2.259669303115479E-002 -0.113998071843085     
  5.322272435075699E-002   8.12868182251981      -0.122711344776973     
 -3.621546836038864E-002 -4.140115559380719E-002   7.70478684274934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.166651786274321       0.212291033659284       2.322342575569222E-002
   4.29650187469771       0.169004484858992      -1.264957414871101E-002
  0.278407596654467        4.21964002312648      -3.836519191194899E-002
   7.99166939106957        7.94603501367904        3.64080699535473     
   4.24761782632461        4.34218439029050      -6.964154435796288E-002
   3.87438985640057        7.95121955249335        3.68990124852393     
   7.89967899931010        3.95102448642824        3.71470309138932     
   3.92596190203426        3.85308105838485        3.79332829695225     
   2.03884219779313        2.00736694517606        1.92928935108196     
   6.08948719383456        2.06764200956519        1.84903966827441     
   2.04596905096246        6.08138564206422        1.82702518355539     
   6.13839709472500        6.11635890619801        1.77285176688971     
   2.02899157593359        2.00639671591768        5.76060401941815     
   6.09760680101064        2.00212152799956        5.68277794421710     
   2.03825568795282        6.06590253859401        5.68568900710932     
   6.10298018978195        6.08864940748124        5.62411143727755     
   2.26963382083146        1.54048136752088       1.447656895871214E-002
   1.75243075970204        7.97399689267073        2.19698260769864     
  0.181023633154567        2.45121499333258        1.62262306507480     
   5.63451865556384        2.24030277926344      -2.875863034801292E-002
   6.49307769595150       0.175436633003544        1.58278107636135     
   3.90803108580634        1.64320420140331        2.21471335822213     
   1.62955156417845        6.34839740787013      -7.985608619632283E-002
   2.41911648955711        4.21213735821754        1.50519802929883     
   7.98974841153097        5.80128127297673        2.11875271475273     
   6.38255832850009        5.63334007461595      -0.146675521727457     
   5.71013272309197        3.95354930847610        2.10201284172058     
   4.28319254613520        6.40165468942197        1.40201784971289     
   1.78492361541286        2.47472787623043        3.81416666661041     
   1.77406529674632       0.117776894279076        5.45794833636540     
   7.98523415660635        2.28487152229968        6.04300954255438     
   6.60642739294146        1.86311944920777        3.73930409151377     
   6.40263663472366        8.02829848919828        5.95354287057472     
   4.24228521354164        1.73192343770181        5.35429760365645     
   2.51674730929981        5.85544398184120        3.72470951037796     
   2.30948553499540        3.88396231755621        6.05450489447898     
  0.153270331330455        5.78763244309267        5.42279895433431     
   5.91508882123620        6.58798568088911        3.68946125515797     
   5.83480069609720        4.17443024668652        5.26759603300308     
   3.96795959905051        6.30790268476351        6.00712262390950     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.057984067906     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.769468092543028E-002  0.119358465180444       7.288081316293323E-002
 -0.176961774727220       3.548111295470062E-002 -0.182428835852995     
 -0.130114027516204      -0.244879063916297       4.601269115601816E-002
  0.258244890923008       0.125893809751961       6.998218637298646E-002
  4.566356230738413E-002 -0.433367486455866      -9.833999752482733E-002
 -2.123797368026688E-002  0.226584149313706       0.200523853533088     
  0.255978641886908      -0.133618119911327      -9.290600880366957E-002
 -9.491333872956810E-002 -0.144016184026548      -0.189193035895676     
 -0.118083029407802       0.234794152280090      -0.220163763659289     
  0.192885151647777      -0.120384371623195      -1.984203300739083E-002
  0.166307983331823       0.183973563081119       0.200188992602381     
  4.016160204119776E-002 -8.462200319708764E-002 -0.117582024404306     
  8.845130221006890E-003 -0.179045119457433      -2.268440127876982E-002
  0.127072179473796       0.232058509937284       0.353580394089315     
  0.402816410590810       0.120200481473720       2.396003892189486E-002
  0.112468314868291       8.906133737804779E-002  0.100816007190134     
  7.363437613200634E-002  0.146551712434550      -0.253755029187571     
 -0.142226042616632       3.715294289618846E-002 -0.191614698982777     
 -0.257347382492025      -0.135526046643305      -0.210723970115210     
 -2.758340150603073E-003  0.248751371072977      -0.588975543543772     
 -9.343339875398471E-002 -0.208405629197891      -0.187785118786728     
  0.371765152613991      -3.637093872982700E-002  0.182657626006162     
  6.155587386058374E-002  9.532731412301277E-003  5.977814503308265E-003
 -5.540776205122690E-002 -9.158349435744388E-002  3.458076014670987E-002
  0.457362400530905      -0.194515378594774      -6.038667640710146E-002
  0.177371533273693       0.227499507119389      -0.164308810090717     
  2.973910042504317E-002  8.010137701327039E-002  0.357664061928910     
 -0.424626652460638       0.444919609576240       0.245385222508861     
  0.115620738645692       2.170018038739958E-002  0.339614441359579     
 -0.150246926042028      -0.301399962667905      -0.244271572744479     
  8.342035001235221E-002  5.880521441799643E-002  5.855298640690693E-002
 -0.228115546450611      -0.164835151475852       0.196403948482607     
  1.479722495916848E-002 -0.414854741651261       3.239745324543655E-002
 -0.591387171683965      -6.579791832883766E-002 -0.144397035936342     
 -4.526374625819184E-002 -0.201454132493753       0.341862938987040     
  9.577916150493362E-002  0.361893506207298       0.176038148564170     
 -0.184314593435966       4.950172002334807E-002 -0.300664864370741     
 -0.270453996924982      -0.146637888860875       0.211059854701306     
  3.067650177825650E-002  9.677736815293708E-002  8.094072934941932E-002
 -8.383249908510380E-002  0.156608955808773      -3.610152971405604E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.03478592218384       -13.7479771087851        5.14231607833899     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3261436955144        8.73208012980459        8.11765557096398     
**************************************************
     Configuration num.    387
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.088415625040569E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16086827973585       5.692862598320073E-002 -0.116632113859793     
  5.324335541636414E-002   8.12195559021780      -0.136471147530210     
 -3.612186711887508E-002 -4.129415160518495E-002   7.68487331831395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184271810821983       0.232017269413089       1.192091227667835E-002
   4.31780949966133       0.186990984195891      -3.187536856159249E-002
  0.299423118430756        4.21208889857949      -5.970356689177560E-002
   8.03889687258062        7.95066710008941        3.64694009827199     
   4.25930708820529        4.34742252831199      -7.616321692361323E-002
   3.88832789963105        7.97079688344751        3.69313404426560     
   7.94563440480639        3.96595233888279        3.70347364530581     
   3.93382425019311        3.84999852566304        3.77165152684160     
   2.03621646782848        2.04452455605796        1.92577383028190     
   6.12924548254121        2.07898568294934        1.83396546688358     
   2.06607424714049        6.10273438221432        1.83916489175639     
   6.16758077452369        6.12897700831427        1.76175311430497     
   2.04740355537572        2.00335834128924        5.72974863974211     
   6.13937944235628        2.03582947213002        5.68819876170365     
   2.06699643869161        6.07130725582653        5.65548126526858     
   6.12731091623951        6.11081726564166        5.58316824772110     
   2.28997570444153        1.60825357774114      -2.678688783087769E-002
   1.68746223739334        7.99698368523287        2.14495940119555     
  0.157585058119763        2.43960202296322        1.53527231144576     
   5.69886290875130        2.37081886752326      -0.110129615536180     
   6.51377373153635       0.192339109554636        1.50139225384094     
   3.94500759771261        1.66614160363921        2.27386308375580     
   1.69803569635266        6.32322664295265      -9.916051556310514E-002
   2.44237750923189        4.18486837713443        1.56169707170921     
   8.08926552437410        5.76475323929131        2.04683140319611     
   6.38176994098001        5.71147281273947      -0.172378220380973     
   5.78801863035208        3.97415247589975        2.19946600094621     
   4.24108095439632        6.51669464279073        1.46383756177199     
   1.83034472269285        2.49917345649311        3.84446138552398     
   1.78074507532001       0.103108704937368        5.40846812430609     
   8.02605450944661        2.37726772389885        5.95841283451808     
   6.58490949285647        1.81732281865600        3.75800391377125     
   6.45614116924253        7.97391596779902        5.93867382365887     
   4.19794599845763        1.72908431286873        5.37495022988834     
   2.49277307393214        5.84500640638559        3.75988183462815     
   2.30615697358461        3.94042005596617        6.06725351756673     
  0.125983740574747        5.84834605575211        5.31999994717806     
   5.90317716327265        6.61775527260447        3.66234508770297     
   5.92984697958175        4.23121961648908        5.25360980870774     
   3.97244695555887        6.33217170377416        5.97492469113519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.070288673771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.099846862575899E-002 -0.251002114114308       0.131880849456018     
  1.144808454307089E-002 -1.318820726812357E-002 -8.569183000746901E-002
 -0.346209925619704       0.247021863760820      -5.721900995231914E-004
  7.838512307679925E-002 -7.883732485707640E-002 -7.188281585081092E-002
 -4.648925637846914E-002 -5.598950144231792E-003 -0.168435031787600     
  2.486731066471204E-002  6.074416886371321E-002  4.714673310537566E-002
  5.682719450190567E-002  5.579558476814365E-002  3.561059699141390E-002
  0.200007840834450       1.428188951702437E-002  0.157932538807072     
  0.216770144308646      -7.737540732377213E-002 -0.271921398887365     
  0.114743165859276       1.676664761692501E-002  2.189990674375190E-002
  8.484327807119243E-003 -0.142204042239113      -3.846233039583263E-003
 -8.546126462441021E-004  0.132603185469928      -0.168860411323174     
  6.318556630291272E-002  0.298439775087221       0.213417835855222     
 -0.446638738912459       0.179079797478292      -0.314844101474401     
 -0.263010678003659       8.414989798080635E-002  0.111894290745750     
  0.267098255804516      -3.795604068248391E-002  0.194228658753863     
  0.121803499288246      -9.635740991695864E-002  0.299684847501850     
  7.125216004352578E-002  4.983200932315329E-002 -0.114218246286567     
  2.656716483460842E-002 -0.279929425534672       0.350542480036181     
 -7.353046144050497E-002 -0.187514306169626       0.531246069358304     
 -9.515108484116998E-002  0.115001518961286      -3.881315500013439E-002
 -6.560443455213355E-002  0.209188728900637      -0.451965375208911     
 -0.225134116063578       0.218126773315911       0.129152486046788     
  0.139210251229741       0.230331608265388      -0.122815436978577     
 -0.336780515078230       8.927349865468406E-002  6.041909646279114E-002
  7.308270586268369E-002 -0.229532794555575       0.394117624808177     
 -0.129553230397480      -7.420432170420953E-002 -0.272076082948965     
  0.201432882046856      -0.164447550946799      -3.013990953784595E-002
 -0.279524040482067      -6.594974065851766E-002 -0.403459433194052     
 -0.209584151481365       5.413947340840903E-002  2.935988693826672E-002
  0.235631743999934      -0.309729323494085       0.210296329741280     
 -1.028679278460919E-002 -3.162507968882557E-002 -0.170489196851256     
 -7.139856547169952E-002  0.633732878742174       8.444928290291864E-002
  0.268709010560249       0.101375111837621       2.432119289941964E-003
  0.136835818226340      -4.688094151248316E-002 -0.341901254751810     
  0.152933721176326      -0.230616155972244       5.058160014580066E-002
  0.294796573794475      -0.146814693421111       5.911413929849751E-002
  0.129649796110057      -0.157348346936514      -7.352919348929041E-002
 -0.443090802753712      -0.286373419585436      -0.113270044137336     
  0.193692868183226       0.138275104689587       9.322440470112481E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.6711265725095       -17.4922149397241        5.76931945528429     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0314503794458        7.96795225951209        4.93110111142009     
**************************************************
     Configuration num.    388
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.088415625040569E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16629872179537       6.517199538360662E-002 -0.115441458614975     
  5.323346134369569E-002   8.11951011892603      -0.137745472177435     
 -3.611471485746593E-002 -4.128597521257792E-002   7.68335168537337     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.187029879818096       0.234930180325598       1.167479530647762E-002
   4.31886922130451       0.190864771229442      -3.548622202981759E-002
  0.301188430371150        4.21100270941697      -6.316809804614656E-002
   8.04534929315991        7.95244732142704        3.65215156402165     
   4.26130851266767        4.34774164187822      -7.587365184226844E-002
   3.89006421342750        7.97443634035613        3.69701507951757     
   7.95220707291574        3.97113618852384        3.70464714651051     
   3.93545340906421        3.85072230238990        3.77092307495191     
   2.03700963385848        2.05129976692110        1.92302612630454     
   6.13626853862354        2.08261527750062        1.83110763109674     
   2.07001975350475        6.10539061420029        1.84480291284426     
   6.17306488457405        6.13425375217625        1.75928465807527     
   2.05071225614643        2.00875020689407        5.73061821676792     
   6.13861318873817        2.04549407158405        5.69143619617820     
   2.07064013257269        6.07469907182220        5.65387619345655     
   6.13354185262889        6.11370026534871        5.58235805513747     
   2.30147834057234        1.61540289762728      -2.217103424802688E-002
   1.67941688509335        7.99225499834471        2.13041656267854     
  0.152204993273869        2.42475876478515        1.53244213760657     
   5.70343965987068        2.39357289288802      -0.112793365775544     
   6.51057549139712       0.206548793917634        1.48303339817686     
   3.94665783709669        1.68021122220734        2.26838968120552     
   1.69979597874170        6.33025648293763      -0.102407465321779     
   2.45032257437252        4.19375911158967        1.57044781272937     
   8.08447362184420        5.75664582910294        2.03495815665347     
   6.38970080186400        5.72143637916069      -0.158742112014214     
   5.79743162341362        3.96999090919800        2.21833642453827     
   4.24410333599991        6.53859704252388        1.48227347971037     
   1.82571245188314        2.50811127600203        3.83962504088150     
   1.76949778801735       9.901339664977488E-002   5.40088040929978     
   8.03232097680800        2.38283620494037        5.95952682743040     
   6.57705982099165        1.80785458855620        3.75512513975132     
   6.45827485258988        7.97459139191933        5.94757537966017     
   4.19818121846533        1.73606818252537        5.37669195837592     
   2.49297608417336        5.83258944418785        3.76218312127315     
   2.30817584043442        3.93871310528628        6.07899393637563     
  0.144087909721294        5.85625901661281        5.29875903500344     
   5.89811282996463        6.61659032925812        3.66370746890480     
   5.92385755245263        4.23980989278102        5.25009398211962     
   3.96662667995763        6.34258702926559        5.97314562838496     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.068896634271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.465735239410614E-002 -0.261167281226126       0.167635796187169     
  5.953682791248681E-002 -1.153218838507621E-002  2.623232186343875E-002
 -0.345324238791761       0.252428212583964       0.108756634036553     
  3.599259548015397E-002 -3.790573816970193E-002 -0.150455445717596     
 -4.912352724303079E-002  2.947086312123427E-002 -0.111717672979101     
  5.521119235413197E-002  5.293072927219253E-002 -6.638240072011796E-002
 -1.245260184372591E-002  3.991091871020470E-002 -3.864412271075578E-002
  0.240528693532638       1.832417570776815E-002  0.102264226988890     
  0.231675332170035      -0.122685175537555      -0.253077405214622     
  6.893768992346881E-002  5.739049287439486E-002  5.655446907594600E-002
 -2.753340568129715E-002 -0.161204238524766      -0.115734403190407     
 -9.118109542641620E-002  0.162479906542193      -4.661540626304690E-002
  9.660358807529738E-003  0.197618505773889       0.174030909405640     
 -0.366017026269357       0.140001573001573      -0.404292174228728     
 -0.263174800859521       7.446777590473826E-002  0.105625138189884     
  0.226166294275103       1.589238169314597E-002  0.247631239099377     
  6.691468562531162E-002 -9.426646553396990E-002  0.198893304042680     
  8.127749268219313E-002  8.900355245473604E-002  1.613989776510639E-002
  8.581267374537388E-002 -0.163735322079543       0.314308716648655     
 -7.161354601028214E-002 -0.219531052909092       0.532270253600293     
 -7.468943391539018E-002  3.385440893153472E-002  2.169100199018392E-002
 -9.348263145916250E-002  0.143643348546376      -0.379858611800519     
 -0.221772203750989       0.140146912582624       0.143996594447043     
  0.112134894228107       0.176952945235975      -0.206018200778996     
 -0.215010872343447       0.124946313720017       0.134298460743793     
  1.698931402950392E-002 -0.297674208464437       0.147088443761815     
 -0.144095669866217      -1.296149025871472E-002 -0.363740225205165     
  0.194670036752358      -0.241553241616190      -0.137178122022890     
 -0.250241509087135      -0.122563668077692      -0.303355065204971     
 -0.108903613795760       0.211804167460546       7.446555308058143E-002
  0.188660991707535      -0.280071392730213       0.176400885204183     
  4.143054921639237E-002 -6.950068480677552E-004 -4.676502043516569E-002
 -7.676304896401537E-002  0.640702055219002       8.021516885825189E-003
  0.242458371216314       8.323919816854791E-002  9.911559852713627E-003
  0.142907087318948       6.431212609183365E-002 -0.324439830764289     
  0.142632905697406      -0.190363204533092       8.289660009743120E-003
  8.858988078359749E-002 -0.234308278562564       0.152882001036504     
  0.220820363952790      -0.115543911797578      -6.177399878543370E-002
 -0.346530442835195      -0.311274229515764      -3.649271652364863E-002
  0.285936373193621       0.110815921484139       0.119192955629018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2927252477613       -16.9979840710335        5.61811845685959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0116390772496        8.22715853228573        5.25251814424861     
**************************************************
     Configuration num.    389
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.088415625040569E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17120585262885       7.438004027080727E-002 -0.114539846610811     
  5.322040560035440E-002   8.11685520145919      -0.138632906359328     
 -3.610966556018598E-002 -4.128020290721483E-002   7.68227745491322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.189744300613627       0.237573838606579       1.139687727523461E-002
   4.31971831555414       0.195408529517067      -3.885608264735687E-002
  0.301996855048223        4.21063504381857      -6.575430934225042E-002
   8.05087133121755        7.95456556221664        3.65734074398930     
   4.26249786482069        4.34812820361632      -7.531627181081883E-002
   3.89190806295617        7.97836065073063        3.70123248210120     
   7.95870474331972        3.97704035136907        3.70602331052082     
   3.93714364739198        3.85223996410471        3.77002942666655     
   2.03978577301040        2.05789112279141        1.91972884567977     
   6.14312918268255        2.08710812728337        1.82874546773170     
   2.07263237647533        6.10764861241188        1.85009328052315     
   6.17815612842715        6.14120492232417        1.75621053300322     
   2.05494421515497        2.01515928341434        5.73331055276306     
   6.13496724886474        2.05661702792859        5.69307132647966     
   2.07270641289875        6.07917588939928        5.65323758211202     
   6.14092804054767        6.11711332075091        5.58268826559383     
   2.31383315320867        1.62171869670011      -1.716344341869287E-002
   1.67177747293423        7.98719267023918        2.11547251497377     
  0.149368875589429        2.40646509476714        1.53433176626428     
   5.70565585809376        2.41512832148830      -0.108110089684998     
   6.50578729508630       0.223747023499873        1.46597464698447     
   3.94605760718513        1.69795761507573        2.25812013029764     
   1.69839000883929        6.34141057728205      -0.104170265261800     
   2.45969660739073        4.20722178031683        1.57485021532286     
   8.07581656318448        5.75148357648406        2.02660111237412     
   6.39674281852047        5.72750079745518      -0.142962329683013     
   5.80294703773568        3.96542203252615        2.23176130692939     
   4.25077450609966        6.55804450363487        1.49838687029365     
   1.81752715410493        2.51571482956319        3.83167015972564     
   1.75714107895244       9.838991268882095E-002   5.39490940113295     
   8.03901782149242        2.38522431623460        5.96379909480447     
   6.57002102843379        1.79978474014681        3.75298606628903     
   6.45855729033988        7.98337297431744        5.95694823835306     
   4.20421393719697        1.74560292934153        5.37890916230895     
   2.49374697147270        5.82137472550701        3.76172469164490     
   2.31169156646037        3.93388891080446        6.09154252627775     
  0.165546947157393        5.86039334368259        5.28197185034513     
   5.89488229371982        6.61405637351537        3.66495429511524     
   5.91184709366323        4.24628570915655        5.24699330346022     
   3.96261589985197        6.35471205782922        5.97356584161172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.064588634203     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.377212451906026E-002 -0.232885178539128       0.209312947130752     
  0.113761297996598       4.136452710560073E-003  0.148294687025722     
 -0.340859334446793       0.220341841021626       0.224988271028234     
  2.083188237454836E-004  3.388848569160492E-002 -0.251070900995078     
 -3.126726683762344E-002  5.685337624433841E-002 -4.447821603886069E-002
  8.497404172211807E-002  4.705718873597194E-002 -0.188389706663037     
 -9.106679604856077E-002 -2.026898007155002E-003 -0.125259089820321     
  0.272361938988762       2.077961774097624E-002  3.457024687920236E-002
  0.207465467865842      -0.161470794139464      -0.242914464489748     
  1.772757852381656E-002  0.108931998867291       9.558477678947629E-002
 -5.033115649395825E-002 -0.143131190867882      -0.241595294649687     
 -0.189504720714140       0.180348940238210       9.667622087610235E-002
 -6.089793162753130E-002  9.587092065622307E-002  0.109409758648792     
 -0.212223872530610       0.102480098944741      -0.403993963743471     
 -0.186288816002166       6.362118608297877E-002  9.824813740198798E-002
  0.148945293218363       9.382404200899928E-002  0.306306896034710     
  1.259381403589710E-002 -8.298819891406795E-002  8.434247962214135E-002
  9.048325886556130E-002  0.122877467999253       0.155544557759970     
  0.123748929642220      -1.440288959910544E-002  0.242772956468352     
 -5.074950523516355E-002 -0.244380283613078       0.418239333016357     
 -4.803022020980955E-002 -8.749696977646956E-002  6.956086080808195E-002
 -9.135500269028056E-002  4.957422616541970E-002 -0.253234098794406     
 -0.205584223939051       3.740544823824759E-002  0.132043022800262     
  5.965662393598338E-002  8.703766867380373E-002 -0.261875153548882     
 -5.770971390718686E-002  0.135800739583694       0.193382148197376     
 -8.405445038579897E-003 -0.326541486068488      -0.157003152300181     
 -0.135177218844911       5.894519092737312E-002 -0.391689147149539     
  0.152996743519552      -0.275982250477909      -0.216291938746458     
 -0.180423301595243      -0.160541918126667      -0.144498417423846     
  6.026961864728775E-003  0.320128321463863       0.102457724201553     
  0.115105051924102      -0.211685694920668       0.138077972556823     
  7.603165785506592E-002  2.561129825276642E-002  5.766746923913435E-002
 -7.811432180598128E-002  0.527358354778759      -8.037340148094564E-002
  0.130664041205821       5.050829013001292E-002 -7.010181487229287E-003
  0.144597632566776       0.167341260761883      -0.243935771722691     
  0.115881309928150      -0.107513888582337      -4.261321638267376E-002
 -0.161038615659924      -0.306601574800113       0.225899949691663     
  0.286819061275556      -6.697572977653643E-002 -1.229648920884559E-002
 -0.214374005650424      -0.294626517970871       4.485576533479957E-002
  0.330995282045042       8.744570101138441E-002  0.112601684630831     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2740535317809       -15.9133369645259        5.90799584403421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.39817334051519        8.64467119820289        5.72699623811237     
**************************************************
     Configuration num.    390
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.088415625040569E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17522520428452       8.388804171202223E-002 -0.113764723577772     
  5.320724720171691E-002   8.11425826484907      -0.139417844731832     
 -3.610861554123686E-002 -4.127900253622478E-002   7.68205406494887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192689389057712       0.239932454365024       1.152787816244017E-002
   4.31991564289898       0.200437985275841      -4.250239196232145E-002
  0.301938675017715        4.21052048777627      -6.801134855748926E-002
   8.05495188803901        7.95706081087533        3.66260587945275     
   4.26338009003794        4.34881983658672      -7.448100033153718E-002
   3.89352411258107        7.98240550066604        3.70588741944639     
   7.96442281954994        3.98336014112803        3.70667915230783     
   3.93944143805756        3.85333446782275        3.76952141746217     
   2.04333980828584        2.06345627822297        1.91533137932907     
   6.14972798570678        2.09120208940360        1.82711035625310     
   2.07429887479112        6.10948943781165        1.85511175434429     
   6.18178151814618        6.14949669927356        1.75322295573952     
   2.05889681051257        2.02245020842471        5.73744523727141     
   6.12981932242430        2.06856288827467        5.69344529475585     
   2.07386700766491        6.08372707040605        5.65380976953988     
   6.14743548420311        6.12028164721066        5.58447222164208     
   2.32457490517461        1.62573295893533      -1.115149074865817E-002
   1.66477259088135        7.98275788138277        2.10325755047966     
  0.150254425882318        2.38793950875951        1.54145980164711     
   5.70501552152778        2.43431312582721      -9.989959666794386E-002
   6.50045188502448       0.240897999681511        1.44884805048216     
   3.94167708832423        1.71545327492468        2.24462236083344     
   1.69414849526874        6.35469040619493      -0.103091710127363     
   2.46950081170097        4.22673265970459        1.57482387393382     
   8.06690831203417        5.74800736847115        2.02185802648133     
   6.40345410765419        5.73063544813099      -0.130792636432626     
   5.80576595596676        3.96130495411746        2.23912399934743     
   4.26061314265028        6.57390406444518        1.51028092372330     
   1.80605432681745        2.52181536342542        3.82314182668926     
   1.74350361257643       0.101955514618408        5.39110953258056     
   8.04640146190657        2.38460819212170        5.97133360584251     
   6.56360459232000        1.79183823733627        3.75304349177630     
   6.45756456954407        8.00008459496707        5.96481041862792     
   4.21466745241055        1.75603939765118        5.38180273502918     
   2.49549649279777        5.81141162984301        3.75980413019673     
   2.31604335839561        3.92674026074794        6.10408766424031     
  0.186380299235476        5.86097143879253        5.27080656822764     
   5.89533233783499        6.61144873492086        3.66605643723129     
   5.89642649927562        4.25115954534967        5.24463031221375     
   3.95986511897102        6.36730732973356        5.97672973160249     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.040194000569     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.105294017515065      -0.190082640249836       0.237531271111502     
  0.174912394463881       3.064412869304980E-002  0.267524333023810     
 -0.331953403810174       0.177076821634390       0.336321175295267     
 -2.134023713105129E-002  0.116306863964395      -0.341749457566096     
 -9.327667945143170E-004  7.866651504006064E-002  2.395193014021248E-002
  0.114679044907913       3.995719038001547E-002 -0.307215755556173     
 -0.162064845062086      -4.885809747348068E-002 -0.204963222805377     
  0.280073872306814       2.346273695259204E-002 -4.837401995013066E-002
  0.154446818286047      -0.187576780719303      -0.201723649914476     
 -3.854097984793626E-002  0.169287165101944       0.120177155660083     
 -7.021190867642958E-002 -7.239985946755287E-002 -0.355976105290053     
 -0.251340693244607       0.176605614985178       0.219038390319608     
 -0.146587517772719      -2.029035468605532E-002  3.961091673362913E-002
 -3.996584457265702E-003  5.247734287820742E-002 -0.326393979072226     
 -8.029949896248854E-002  5.804135108644215E-002  0.102483537482867     
  6.939966237480419E-002  0.215329958438425       0.346858203789425     
 -3.383538301138548E-002 -5.889227726684697E-002 -5.327170474659575E-002
  0.105477943513093       0.143793985244618       0.289203126499837     
  0.119491426057163       0.143730980013559       0.146511101010341     
 -1.433586689927118E-002 -0.266456927461501       0.262388037220483     
 -2.373999099503751E-002 -0.220153557629578       0.124955961344022     
 -4.066143983845313E-002 -4.547165682136639E-002 -9.623167222967471E-002
 -0.174122146893101      -7.722446382134374E-002  8.063049902960044E-002
  5.561053682555682E-003 -7.501236430112884E-002 -0.295340584417760     
  8.553931348807627E-002  0.139446388271266       0.234749918423302     
 -1.924307184930617E-002 -0.330735963312167      -0.422960305003697     
 -0.118456130182420       0.127236014645188      -0.375880500350123     
  8.358280297997273E-002 -0.282150937038069      -0.264823104774508     
 -7.236237610293435E-002 -0.180754594339502       1.901464267669519E-002
  0.137443505855798       0.376081225783384       0.121132016462931     
  2.099448039130093E-002 -0.112239310443827       9.788414669736759E-002
  9.367803534496261E-002  6.478641381161639E-002  0.114407592464319     
 -8.265649682403123E-002  0.315718493429131      -0.168583497634753     
 -4.969731045111492E-002  1.266422187794504E-002 -4.538159487383822E-002
  0.148409284970578       0.264731272205185      -0.130128570603743     
  8.666959751385030E-002  4.324495147457965E-003 -9.242468455295540E-002
 -0.406971630576192      -0.367915392548635       0.281630503087642     
  0.312502640448604      -1.894480406318083E-002  5.722499749273868E-002
 -7.543201916066895E-002 -0.265675793275932       0.117770469182999     
  0.345590860785156       6.421317845899628E-002  7.912676541605884E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.3242419751780       -14.4800489456089        6.12198555129570     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.63925658918762        9.08688999593091        6.32777175815766     
**************************************************
     Configuration num.    391
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.088415625040569E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17821943921130       9.317128576558464E-002 -0.112722491299769     
  5.318823145004142E-002   8.11148059676137      -0.139198248260391     
 -3.611053487279898E-002 -4.128119669657838E-002   7.68246239987498     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.195719092028555       0.242432678654801       1.180252987422424E-002
   4.31894400449533       0.205874883310806      -4.599741164258660E-002
  0.300787602786783        4.21079062919490      -6.970230736550070E-002
   8.05783993352165        7.95890417999072        3.66837226862165     
   4.26319841023318        4.34975685444483      -7.265098212345335E-002
   3.89481932148369        7.98590189116768        3.71179336107314     
   7.96885447376686        3.98932949039883        3.70788475837007     
   3.94201846470652        3.85396212096336        3.76947912295840     
   2.04702564393242        2.06861836711634        1.91033759414378     
   6.15576421722821        2.09523882214631        1.82700693116606     
   2.07469677365594        6.11038693412732        1.85967217041942     
   6.18337792855023        6.15818807918965        1.75223806321267     
   2.06220052034276        2.03007170642629        5.74244032358204     
   6.12467114807056        2.08044208637670        5.69338480222067     
   2.07471674335462        6.08891147472156        5.65582597224727     
   6.15323643580670        6.12360805767966        5.58952253692312     
   2.33384994404901        1.62768126875562      -4.837528061800497E-003
   1.65713720842721        7.97796843694089        2.09817676997097     
  0.156370074475156        2.37086605407198        1.55242761570587     
   5.70289560736209        2.44951592106388      -8.888487448665797E-002
   6.49428057297180       0.256681465306818        1.43298083936534     
   3.93493825257097        1.73087987039116        2.23013346696433     
   1.68778016037792        6.36832300239288      -9.824770494745430E-002
   2.47721674025020        4.24596549051734        1.57240366014045     
   8.05978505815914        5.74569942360881        2.02241389201512     
   6.41068773650832        5.72825031616979      -0.124370754503857     
   5.80542717360346        3.95718992266715        2.24156214993718     
   4.27383192218969        6.58645151858702        1.51813675598257     
   1.79432209958586        2.52375940467881        3.81502538949870     
   1.73156197889268       0.112955789430579        5.38966089925158     
   8.05135538548176        2.37910878054277        5.98293530015387     
   6.55844358728304        1.78460345733898        3.75529959681947     
   6.45309335079530        8.01993719865810        5.97047839371815     
   4.22576878982787        1.76654035399089        5.38480686210002     
   2.49940701153884        5.80508148508654        3.75820330073932     
   2.31983750679245        3.91811777143831        6.11829593425438     
  0.204362308624627        5.85616146303479        5.26662718609125     
   5.89881838144104        6.60845605661189        3.66888827678557     
   5.87931941997338        4.25364366389209        5.24669005555140     
   3.95836265179700        6.37944696593420        5.98229425824702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.997671328711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155376761755533      -0.133789885164624       0.257048481363805     
  0.242492480082576       7.639187968110309E-002  0.369379963473415     
 -0.319664070056672       0.122644737321575       0.430665644393265     
 -3.474182649428830E-002  0.200081728291008      -0.408319709075758     
  5.035983731461600E-002  8.425419749757848E-002  7.599633674793568E-002
  0.144590271320822       4.480868451095737E-002 -0.409018666588181     
 -0.220178384487808      -9.986561389874503E-002 -0.271079063417889     
  0.271171917568206       1.728490922150702E-002 -0.123080525197806     
  0.104501328330711      -0.215330433628151      -0.134953778309915     
 -9.749037664383257E-002  0.211152665248669       0.122551035978640     
 -9.122834104099388E-002  2.895710042269017E-002 -0.429726099884016     
 -0.245685569483044       0.146426607629545       0.281695984911375     
 -0.226271202575428      -0.130515255922899      -1.960997439322236E-002
  0.189911754045863      -4.269322926686562E-003 -0.198088717224492     
  3.328310225127021E-002  4.759480831502502E-002  0.126306054704218     
 -1.333137467033331E-002  0.311954493456193       0.351057289568401     
 -8.275037440074486E-002 -3.163098976857914E-002 -0.194981883751638     
  0.135241057607186       0.154643338681773       0.384638678603789     
  4.471769885095624E-002  0.293598371614773       3.582295584067036E-002
  2.375095532501838E-002 -0.280417954907697       8.931125334894410E-002
  1.237025651245731E-002 -0.356038939436539       0.183863451466420     
  4.661559887548516E-002 -0.134121594826056       7.072658160836236E-002
 -0.124372229086158      -0.191432963708570      -4.888850191738714E-003
 -3.704671343951482E-002 -0.245430281267343      -0.305690810229978     
  0.184589532419277       0.140561918444545       0.253410246299186     
 -2.655001565329509E-002 -0.290909625196145      -0.571292509324780     
 -9.160404291763334E-002  0.207743221006170      -0.321571274167053     
 -2.337795031172032E-002 -0.282219512053651      -0.284075868620564     
  4.151110105792893E-002 -0.160383245242811       0.183867937959802     
  0.253476249990519       0.333140174015217       0.128942203461867     
 -4.786237344854457E-002  1.869299868951431E-002  5.478261698820796E-002
  0.102090720122167       0.114863933426097       0.124694687546068     
 -6.745452205250752E-002  7.922762282172394E-002 -0.229284986532952     
 -0.248679164120819      -2.157452378070966E-002 -9.277793810767751E-002
  0.146400732051007       0.341351336687340      -1.524292783862598E-002
  5.594172640092455E-002  0.133826432552858      -0.150481004793802     
 -0.612048516412759      -0.396487628705459       0.313747981148805     
  0.307293428552271       2.254710545837172E-002  0.120477901078131     
  5.978289294597615E-002 -0.226157600728947       0.156803014027619     
  0.327419362604036       3.808351232912443E-002  3.193033061256724E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5274192035346       -12.4043580737780        6.38950151003368     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.89721957360159        9.47231217509798        6.86792097381384     
**************************************************
     Configuration num.    392
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.198812628404876E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17974090764102       0.103479273396930      -0.111519665123752     
  5.316098105278619E-002   8.10832476071492      -0.137738673899101     
 -3.611167108726680E-002 -4.128249560540805E-002   7.68270412780690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.198776493741987       0.245074267351978       1.259685623895901E-002
   4.31736109970271       0.211800039427986      -4.887973889108229E-002
  0.298615416319081        4.21107732776067      -7.027166183234994E-002
   8.05897486949674        7.96213617572915        3.67430750279009     
   4.26233965827554        4.35153228079146      -7.011936910164811E-002
   3.89602472123639        7.98956429812240        3.71848186397158     
   7.97138620893566        3.99602935093087        3.70983927499614     
   3.94422662482850        3.85487492726249        3.76969150537119     
   2.05019521422907        2.07254804632182        1.90463507868519     
   6.16056877949165        2.10056562259173        1.82840552329823     
   2.07452437828695        6.11160487251376        1.86325774311749     
   6.18267924076983        6.16777416943145        1.75372208888679     
   2.06346012893632        2.03806155252216        5.74715997539887     
   6.11912654028056        2.09295555261460        5.69349469609145     
   2.07558837634250        6.09370499421163        5.65873004242854     
   6.15740432893179        6.12921701766122        5.59713567147532     
   2.34142343283165        1.62984022689090      -1.014891955127742E-003
   1.65009569074965        7.97564665779622        2.09965376292949     
  0.164203046087325        2.35837265838200        1.56307171940186     
   5.70023098539871        2.46013007013395      -7.537710618098695E-002
   6.48527698641185       0.269639760105152        1.42061886255629     
   3.92795310372024        1.74290681729962        2.21747308165688     
   1.68024927994441        6.37974572959173      -9.202708654512794E-002
   2.48438227726585        4.26237554482330        1.56529864321139     
   8.05362014224752        5.74691143336947        2.02815365142364     
   6.41769853667866        5.72010815554341      -0.126860465562347     
   5.80335119889375        3.95509305901054        2.23893726232137     
   4.28830664658538        6.59356596708072        1.52358182144644     
   1.78210717910782        2.52432360191795        3.80825810354261     
   1.72359239355001       0.130029677384384        5.38943718029709     
   8.05219504837432        2.37356531772235        5.99557146827494     
   6.55532114102159        1.78080819885267        3.75931994223359     
   6.44719176113594        8.04045425440814        5.97335180192908     
   4.23365226841837        1.77771048512588        5.38637903321931     
   2.50492578664144        5.80451142007396        3.75959921330641     
   2.32455056303218        3.90904021946689        6.13050012723570     
  0.214206645013009        5.84482055680315        5.27062186906923     
   5.90619389588891        6.60687342734246        3.67446475161924     
   5.86216470121262        4.25401613742250        5.25161146891542     
   3.96051396306032        6.39402448144348        5.98690235768013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.960621521102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.226418607687620      -7.094342592067657E-002  0.258592265966290     
  0.308711562045122       0.141748034081013       0.443253934566647     
 -0.305433837727814       6.967598960786618E-002  0.485859807530006     
 -4.186795668138982E-002  0.262671040770558      -0.429587865451387     
  0.124777119250485       6.918427105167967E-002  9.794619726665094E-002
  0.176541725375070       5.482277222188973E-002 -0.472955866888322     
 -0.276643530585362      -0.141240889974537      -0.309649842339201     
  0.258140379501705       4.968737232139751E-003 -0.177091972068306     
  6.321136930272707E-002 -0.223626070202970      -4.577192130739820E-002
 -0.150497386756979       0.217625472800031       0.110055952213649     
 -0.112164411084343       0.123671578999581      -0.455634510426287     
 -0.166119072790446       8.398832250011108E-002  0.259053428021648     
 -0.279591647884203      -0.226003860220831      -7.659934560030784E-002
  0.344167093090949      -5.532952307076070E-002 -6.114391304263309E-002
  0.113038025948988       4.368980734709958E-002  0.162587411444946     
 -8.113013453981792E-002  0.325247698184046       0.312930941173682     
 -0.132070544257907      -1.690778187100715E-002 -0.291098107439462     
  0.173340859820314       0.134756066728095       0.422599801130412     
 -5.785846869803266E-002  0.394620546188066      -6.373391532096563E-002
  4.564296294997509E-002 -0.285008928622431      -8.602535526262223E-002
  7.080506594356482E-002 -0.467384261481678       0.232728614725399     
  0.136788767717015      -0.197236731547340       0.215156939163420     
 -5.734670469615352E-002 -0.275201950729680      -8.062240557418426E-002
 -8.508580556144170E-002 -0.372166885560520      -0.261891575608817     
  0.252311945363088       0.148556003029281       0.237964221792555     
 -4.042784231906082E-002 -0.194272599439502      -0.528312221277081     
 -7.049905143536794E-002  0.292140777726948      -0.238356428254260     
 -0.160788046408556      -0.269009996232032      -0.288003332768005     
  0.155660605257057      -0.121822745644929       0.306729429906629     
  0.319759652599649       0.206444147503953       0.126894028854245     
 -7.923729072105966E-002  0.148638649715856       2.101471467556822E-002
  9.691135084433414E-002  0.163445831915830       8.763085617351990E-002
 -3.801058286596579E-002 -0.121755382695324      -0.245945297137688     
 -0.411624795339556      -5.149796600637835E-002 -0.132719194186739     
  0.129130284846728       0.378572499667442       3.702357177454955E-002
  2.343244913038197E-002  0.284193417016240      -0.201015957484320     
 -0.691854097045398      -0.373662054834630       0.318215778201736     
  0.263308136115212       5.974076466423472E-002  0.146829643450271     
  0.161903033415500      -0.165969705126085       0.161146467253256     
  0.253511981925140      -4.331889709818185E-004 -9.756837173804472E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4847434838444       -9.81441518685967        6.87960479956019     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.21180579713874        9.69180235238582        7.24311510094561     
**************************************************
     Configuration num.    393
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.198812628404876E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17967442443357       0.115004707608963      -0.110201276233620     
  5.313222313992624E-002   8.10544357401009      -0.135574697679474     
 -3.610912243067903E-002 -4.127958200709217E-002   7.68216190492176     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.201775203522003       0.247925192194189       1.410476218883365E-002
   4.31560621227385       0.218609290976053      -5.091100242925119E-002
  0.296005015731309        4.21191641870586      -6.934739589975542E-002
   8.05817246287839        7.96728996868959        3.68016142335624     
   4.26062346925753        4.35423634493467      -6.663557727930546E-002
   3.89705360904068        7.99390333031411        3.72473493076584     
   7.97203044157989        4.00402698170710        3.71176661509317     
   3.94582654120526        3.85607296099811        3.76989010791344     
   2.05198454217282        2.07591590548689        1.89891947721954     
   6.16286699199457        2.10760412527118        1.83054727230590     
   2.07341613654253        6.11369592267759        1.86529514128994     
   6.17980599017051        6.17796667267886        1.75701657140709     
   2.06366048627406        2.04619753253861        5.75111790645343     
   6.11400118857610        2.10612273809723        5.69410733723482     
   2.07747476053205        6.09907635571133        5.66120348695641     
   6.16039778949736        6.13696973127306        5.60592588198662     
   2.34591993293872        1.63146640502696      -1.274832364725957E-003
   1.64524910192946        7.97656831543739        2.10849908320875     
  0.173557024067878        2.35375073909788        1.57130280000526     
   5.69902880984406        2.46654999794588      -6.269257098446183E-002
   6.47616427164324       0.278077873335740        1.41362702816029     
   3.92247654527032        1.75119457419150        2.20843428780702     
   1.67022893475461        6.38723275183194      -8.566966860604108E-002
   2.49033934791712        4.27452527748201        1.55362078898677     
   8.04962483287734        5.75259791457582        2.03945901771989     
   6.42373045507489        5.70901727114961      -0.137536225057015     
   5.79827150162226        3.95606360020772        2.23416957475773     
   4.30051187259221        6.59810214414876        1.52495070621885     
   1.77071047459924        2.52347273746515        3.80500476032985     
   1.72091931037995       0.152724691115120        5.39209870984472     
   8.04776381337319        2.37188966602110        6.00777215152605     
   6.55279411227998        1.77895743714004        3.76528182969761     
   6.43984918433677        8.05801815237657        5.97256897120451     
   4.23561740281864        1.79065350380651        5.38630302457648     
   2.51462958364689        5.81042542911181        3.76241405844479     
   2.32976923852641        3.90232327924375        6.14083451232987     
  0.215061630780969        5.82873941863460        5.27939279802689     
   5.91447121824585        6.60844916860110        3.68136758689139     
   5.84649576880342        4.25415489027346        5.25921371437152     
   3.96609251012131        6.41051014894023        5.98982142783661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.945397187083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.309999014842401      -9.557277820368321E-003  0.237061860830480     
  0.365719628325744       0.211082940338913       0.478941106851988     
 -0.285354913222661       2.099097289660647E-002  0.486552248999004     
 -4.473918798298208E-002  0.300495730850955      -0.407261377003006     
  0.214916133264511       4.264616081939602E-002  7.256991310563467E-002
  0.209148742989805       7.757068426025031E-002 -0.495875148227072     
 -0.329892465073961      -0.177006181126208      -0.306828374528441     
  0.245428715233757      -1.126760274564196E-002 -0.189948057224302     
  6.530970389080762E-002 -0.222128820282407       5.561413596937022E-002
 -0.182716640218818       0.166058153205830       0.102499469147180     
 -0.119828379860307       0.193070139003611      -0.435620483607839     
 -3.416968000072294E-002  1.110056380386391E-002  0.179537330484083     
 -0.308404934051359      -0.283480502163867      -0.130577795413463     
  0.430404504437881      -9.639113884687790E-002  4.667023685827571E-002
  0.123617352216081       2.737016829539794E-002  0.200948119220058     
 -0.137520588887496       0.272956681313747       0.221476661918130     
 -0.173101024721429      -8.219821401994620E-003 -0.296203541204418     
  0.210117475389448       9.018042008842701E-002  0.392125048383623     
 -0.189718592828357       0.434218932165539      -0.133817452987839     
  4.211684097637570E-002 -0.279798636695144      -0.211481069525999     
  0.138214490781277      -0.512506632390066       0.269440570540191     
  0.198796792866864      -0.228282735414827       0.310484739453865     
  2.184206160022835E-002 -0.310472203491965      -0.133579735981263     
 -0.142797032501250      -0.435139739454850      -0.160378027094159     
  0.272740100914443       0.163717064428392       0.184293604346479     
 -5.857330876641130E-002 -6.245117116699214E-002 -0.305744366690450     
 -4.127643215955350E-002  0.365663392566101      -0.160635711787654     
 -0.293673719783908      -0.259705074707958      -0.276226872398836     
  0.253471462359328      -6.586647760942581E-002  0.355234346811197     
  0.321787497794473      -1.405295993583762E-002  0.100752794586007     
 -6.714967089328856E-002  0.252341084022229      -5.656213601578849E-003
  8.407895223719479E-002  0.221869703946868      -2.885057346345035E-003
  9.766730830264808E-003 -0.249079352720325      -0.213752816788259     
 -0.490736567337163      -7.779769898656726E-002 -0.155191760637281     
  8.297517261680520E-002  0.379244987682296       3.850831354363207E-002
 -8.361482089697477E-003  0.432171939971926      -0.247733190607476     
 -0.623038072387359      -0.300229066988280       0.301376671286258     
  0.199835075840994       8.029328812141348E-002  0.133030771010005     
  0.223648132166970      -0.103748381957873       0.121215353825893     
  0.133448965235645      -4.801364550703256E-002 -3.869557112466374E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.8106256509363       -7.04467126308415        7.71777792853085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.69473579425970        9.69307747568490        7.29964425984430     
**************************************************
     Configuration num.    394
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.198812628404876E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17927117318171       0.126379552844630      -0.108778446566643     
  5.309627049825033E-002   8.10229467359352      -0.132240294317817     
 -3.610668252015055E-002 -4.127679272615391E-002   7.68164281759833     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.204095634138063       0.251153215509437       1.654508617225654E-002
   4.31504043538227       0.225778779467597      -5.228637428282077E-002
  0.293308297120227        4.21311324467328      -6.729798231087010E-002
   8.05633457131332        7.97211288973621        3.68636709635394     
   4.25917885701919        4.35675800849422      -6.249944538135741E-002
   3.89936640184732        7.99801749528278        3.73099270855108     
   7.97166553426208        4.01186099315121        3.71408562178380     
   3.94768465428589        3.85710783211672        3.77027826693562     
   2.05352019929761        2.07800326723873        1.89476400166140     
   6.16418069626915        2.11508988648247        1.83369041594150     
   2.07157267998842        6.11556081587735        1.86697948285934     
   6.17635008925569        6.18762691811992        1.76213839014401     
   2.06296587395131        2.05289950223534        5.75384266240728     
   6.11031932212448        2.11875070559677        5.69543704171201     
   2.07981769626830        6.10489566615977        5.66512739113771     
   6.16210619221856        6.14532451419502        5.61718785403758     
   2.34856789627390        1.63357795427060      -5.129367427756801E-003
   1.64241206759779        7.97754641032085        2.12511730514532     
  0.179982592181647        2.35690572220940        1.57706917588610     
   5.69837510606145        2.46862152228396      -5.077089955828546E-002
   6.46898786571029       0.280257861359086        1.41185252522784     
   3.91919068476977        1.75643784699269        2.20519951729487     
   1.65955275410052        6.39092148791155      -8.181485474896891E-002
   2.49497953613792        4.27972959383137        1.53949613467743     
   8.05024529590904        5.75943003774198        2.05611136927330     
   6.42973971629205        5.69603716432090      -0.151774179942144     
   5.79125307929071        3.96041610066606        2.22767475975462     
   4.30869557220048        6.60023593798181        1.52117375110567     
   1.76308335797623        2.52291445823559        3.80677765233909     
   1.72213140556530       0.174555264984497        5.39780623536411     
   8.04044179323911        2.37448913949184        6.01924442664597     
   6.55062708413694        1.77863773438693        3.76907826378251     
   6.43225547552951        8.07003027232079        5.96971135835848     
   4.23210420139610        1.80428574071295        5.38322156976328     
   2.52677517514174        5.82367695312430        3.76547280968948     
   2.33423578060653        3.90222007038687        6.14816626777661     
  0.208175584381675        5.80726328374363        5.29350058166870     
   5.92428533540536        6.61101375419251        3.69155349441501     
   5.83406325730542        4.25379390121564        5.26908117608917     
   3.97375721484073        6.42608825992152        5.99166368860444     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.956167150063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.385646523053068       4.428283883979154E-002  0.195397765093045     
  0.399794237305884       0.272709224061303       0.478081629500349     
 -0.246566685816210      -1.942451496005937E-002  0.444002208600800     
 -4.046506051328197E-002  0.305205078167306      -0.345520085897652     
  0.291112534793450       1.444405029790398E-002  1.272955226167833E-002
  0.230058145490300       9.679577797788072E-002 -0.481895910372121     
 -0.370306006079516      -0.201985137345324      -0.266773156924089     
  0.223232450521784      -1.181392433853302E-002 -0.162252577254543     
  6.372333015958978E-002 -0.198847538779899       0.143475990344893     
 -0.202282209757392       8.091346613255053E-002  8.151850341692822E-002
 -0.108835516414862       0.208584752943301      -0.402047188628236     
  0.118531958300695      -6.798382703834055E-002  9.247617355349531E-002
 -0.305141597306332      -0.247749480093899      -0.157699842537842     
  0.433361608734384      -0.131204441542486       0.112430714864597     
  7.599301842396053E-002 -2.093196835874165E-002  0.204645999407832     
 -0.176067044525167       0.165464282459552       7.966269492786003E-002
 -0.207474323077785      -8.948317317011498E-003 -0.216658061818906     
  0.238535623246998       5.972397110431064E-002  0.291486546634041     
 -0.272021584946073       0.403614203163057      -0.165890091038780     
  2.478071882717579E-002 -0.279146770782718      -0.297972848155293     
  0.202171412000451      -0.486497186617942       0.294224562633445     
  0.224517289439461      -0.240000370564682       0.345539524530540     
  9.339337133473302E-002 -0.293123611794978      -0.113210802287998     
 -0.207891961497446      -0.412567844880574      -1.649266363513514E-002
  0.232243447263792       0.198934098063440       9.429165554182538E-002
 -8.291019031299038E-002  8.262456450481662E-002  1.047715956212929E-002
 -7.326215130645279E-003  0.409978347622808      -9.358401065852059E-002
 -0.381082830357174      -0.259225576136853      -0.235026270849050     
  0.313907055429343      -1.711784073295767E-002  0.324198100393642     
  0.271697642079248      -0.253993599993593       5.693388665134991E-002
 -3.390149865688699E-002  0.305057812037629      -3.175549321576634E-002
  7.299913720093319E-002  0.277824166022963      -7.774313093588191E-002
  6.893797347189580E-002 -0.290789721048901      -0.139179639631897     
 -0.469404014913622      -9.566778448826202E-002 -0.144383398171801     
  2.892806642964034E-002  0.328829244145954       1.854489353662370E-002
 -3.309539317192207E-002  0.503908858481371      -0.287743499134163     
 -0.447274300453715      -0.181170144034727       0.261925795366454     
  0.117864992952656       8.892770639868876E-002  6.482392824589364E-002
  0.242959073120010      -5.235764379010675E-002  5.404627466691295E-002
  6.599576074830792E-003 -8.850157619169677E-002 -4.814207312207709E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3491395223623       -4.90038316451783        8.70281620017210     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.521419845955365        9.39145534772361        6.94930596669499     
**************************************************
     Configuration num.    395
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.198812628404876E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17851719856401       0.137643186519822      -0.107703064467860     
  5.305521972231443E-002   8.09920498318335      -0.127730979948065     
 -3.610569899951474E-002 -4.127566837534713E-002   7.68143357505112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.205925902377890       0.254564199497572       1.897881554761892E-002
   4.31537646608019       0.233363467244423      -5.337299583290193E-002
  0.290168028433467        4.21473727809901      -6.368634658779437E-002
   8.05379534565915        7.97742903783090        3.69327866556673     
   4.25830225747073        4.35953516274688      -5.789339927592559E-002
   3.90200245057614        8.00239317994493        3.73749905743614     
   7.97050622901385        4.01908792990067        3.71602979274614     
   3.94959582727480        3.85794619651293        3.77047913487575     
   2.05548170048948        2.07938550858533        1.89176864883746     
   6.16417445316978        2.12228311115718        1.83761398376472     
   2.06985288847111        6.11781766380981        1.86818145699219     
   6.17360829033518        6.19701075140429        1.76831166817936     
   2.06016377905760        2.05842583297845        5.75495711874115     
   6.10781922883438        2.13075158644480        5.69732872751305     
   2.08262640936208        6.11163172286811        5.67017928092098     
   6.16297129325747        6.15371023372561        5.63007529925832     
   2.35042966904731        1.63434634343128      -1.068384141230008E-002
   1.64192530809620        7.97778814705584        2.14896716156147     
  0.182677647838221        2.36591290318866        1.58033571209567     
   5.69849173511851        2.46726094460715      -4.212166325434296E-002
   6.46495526356044       0.276561394731700        1.41345526710054     
   3.91824170973921        1.75928111649830        2.20701296271662     
   1.64882243442982        6.39286884535137      -7.987724466232497E-002
   2.49721597854865        4.27907198435089        1.52546172557464     
   8.05484564566304        5.76922467771073        2.07476288712300     
   6.43272552768257        5.68344930112128      -0.165433688163352     
   5.78414197355132        3.96870102037094        2.22049205525329     
   4.31209024998574        6.59741669447201        1.51323588244241     
   1.75919505978967        2.52334718072586        3.81362285520062     
   1.72749894127947       0.194366559017371        5.40411661405441     
   8.03002983436680        2.38132441831108        6.03086778681328     
   6.54909381166388        1.78277986421285        3.77013572321287     
   6.42696754112000        8.07696236678097        5.96719622738159     
   4.22389834732664        1.81638514130805        5.37845289553884     
   2.53854151164639        5.84157464949197        3.77030429914195     
   2.33727157958954        3.90880393781164        6.15381372058683     
  0.195448167466924        5.78274440116461        5.31231917198830     
   5.93635930890427        6.61603323091137        3.70378834808717     
   5.82505252743321        4.25412152053906        5.28052602684037     
   3.98095243332311        6.44009564683173        5.99313305998453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.979348235414     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.451144931110597       8.533349140418665E-002  0.152780564767614     
  0.418060105610765       0.306417419235431       0.447775953526821     
 -0.188886611432284      -4.250102084168335E-002  0.369528621264224     
 -3.388153855280795E-002  0.276403027185921      -0.266282325206125     
  0.344023018736406      -4.439417787991962E-003 -6.937572262235568E-002
  0.239719091476226       0.100582589290607      -0.443159346728107     
 -0.400302135491908      -0.198508300134636      -0.199454751216462     
  0.192442488396174       1.226675748930625E-002 -9.941692167074159E-002
  3.363640815833520E-002 -0.158795148898021       0.219339752363027     
 -0.207403775299730      -7.862489502059002E-003  3.407350986431609E-002
 -8.205210070555388E-002  0.174173007575169      -0.346874666023168     
  0.246759681553609      -0.140325582751217       2.283435680805446E-002
 -0.256582708234190      -0.120620366990363      -0.139304286418604     
  0.361633659863400      -0.161232467952008       0.139346935174151     
 -2.433808743361930E-002 -0.106889664955584       0.197546972126616     
 -0.194729335366580       3.945903100819696E-002 -9.256015506933403E-002
 -0.241798027601721      -4.793535739399907E-003 -8.964748579945797E-002
  0.262678126773924       5.812886508919517E-002  0.134909399289018     
 -0.282858099029041       0.317334912025190      -0.159293453888813     
 -4.048180301704374E-003 -0.283277929858506      -0.322733566087768     
  0.243830305566559      -0.388607143342428       0.318120726240291     
  0.222789890139932      -0.233710802766312       0.328714651875794     
  0.156608773012535      -0.240092203800692      -3.967218248782614E-002
 -0.272737070875656      -0.331665874164494       0.147572488546919     
  0.156777722118695       0.233301670046925      -9.151154844523965E-003
 -0.100238313753964       0.218885254159545       0.341379145128297     
  2.677333458783820E-002  0.406629034919766      -4.268500245290490E-002
 -0.416252641450133      -0.248620872199415      -0.166965915401891     
  0.339295843045559       1.981443715965514E-002  0.216416466208324     
  0.178972342866283      -0.489417263440425       9.533412450513902E-003
  3.074939732063313E-002  0.311662085029192      -6.688107968544307E-002
  6.578002842051921E-002  0.315737525482987      -0.122168848882232     
  0.122449070649683      -0.263854649783159      -4.758378255999762E-002
 -0.359942493873473      -0.100434434725034      -0.111937408299153     
 -1.861164982291152E-002  0.235052345256545      -3.878073451487145E-002
 -5.452189700630257E-002  0.480284388101682      -0.323385667441665     
 -0.216357892692306      -3.749486218927018E-002  0.201549737857986     
  1.600779228814757E-002  8.577774115701810E-002 -3.255837865728166E-002
  0.225358783549650      -1.653330740656233E-002 -3.369358006340903E-002
 -8.808702907339018E-002 -0.111058982426124      -3.976867767826654E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8347503599428       -3.45508186691119        9.83181310772792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.393702029619434        8.80444903201320        6.31989614481339     
**************************************************
     Configuration num.    396
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.198812628404876E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17723461280239       0.148535761210058      -0.106778639275522     
  5.301037722221575E-002   8.09638618305710      -0.122032895179807     
 -3.610937286333461E-002 -4.127986829914986E-002   7.68221518409589     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.206930171929406       0.258350056166600       2.191176521671955E-002
   4.31631262934128       0.241359732762946      -5.397420820085946E-002
  0.286452199934585        4.21624924779436      -5.887144387723068E-002
   8.05065151085622        7.98263799392822        3.70128559398355     
   4.25771262841854        4.36257869379080      -5.218965260078105E-002
   3.90469915592724        8.00653986195442        3.74453019420049     
   7.96815057446928        4.02599617735194        3.71851309810831     
   3.95176262066810        3.85976693645488        3.77156047401768     
   2.05748433481119        2.08005733106007        1.88990940781756     
   6.16245249360959        2.12805891348158        1.84140889432431     
   2.06799034904530        6.12048204241533        1.86885388665005     
   6.17121967862310        6.20500636113378        1.77463287993534     
   2.05571575286858        2.06333890808794        5.75575709245045     
   6.10591370980524        2.14116447685484        5.70119708507331     
   2.08510659263443        6.11873322160657        5.67750250886533     
   6.16227678136401        6.16164210473177        5.64422950769853     
   2.34757261877858        1.63452066404552      -1.705567204308434E-002
   1.64455251202419        7.97917265072121        2.17664731490208     
  0.180803295939156        2.37930898145176        1.58174987920878     
   5.69979254469043        2.46163524985217      -3.862260891406113E-002
   6.46491819287283       0.267455181781939        1.42092916427850     
   3.92022502065650        1.75774903091257        2.21508921683557     
   1.63831179122262        6.39237932504504      -7.912602951609596E-002
   2.49637850889849        4.27389486932506        1.51470630316851     
   8.05928765389012        5.78298375133661        2.09278206753023     
   6.39807744697608        5.63276661481748        7.50731796286543     
   5.77853117586205        3.98117825652245        2.21463161700646     
   4.31038274195408        6.59001260455817        1.50518992010740     
   1.75786070434260        2.52337180100956        3.82394888438455     
   1.73529287575410       0.207911782016033        5.41066089094339     
   8.01872272049360        2.39270332806354        6.04186502439809     
   6.54749433646826        1.79072091762055        3.77033429165707     
   6.42315377057918        8.07747320460261        5.96603469561612     
   4.21217435718111        1.82689145559938        5.37220528461323     
   2.55038406465292        5.86251252833918        3.77668534135439     
   2.33657424384280        3.92060521353820        6.15685379107621     
  0.179773459263761        5.75788225340797        5.33601937487371     
   5.94869767457016        6.62213528849951        3.71781011958276     
   5.82155734701613        4.25422437497766        5.29274060254168     
   3.98565383215338        6.45311041540505        5.99664693325576     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.005944047989     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.498706304393808       0.100496948447959       0.105296242811515     
  0.410625420687552       0.299948310555955       0.402815256349742     
 -0.124552066134057      -4.179413562999498E-002  0.275121598391143     
 -2.888878307672233E-002  0.232940603936090      -0.181862259289406     
  0.366344578411705      -7.884305785330802E-003 -0.165704710336151     
  0.239429232553340       9.006809228571094E-002 -0.385670012230997     
 -0.418845466389714      -0.175850490996213      -0.117325459098411     
  0.154140727625072       4.544685244562627E-002 -1.759342229790893E-002
 -2.250167905794895E-002 -0.107899683996633       0.302053224775638     
 -0.193926750359230      -6.691590881029905E-002 -1.363816606628539E-004
 -4.053297009776678E-002  0.120562858954614      -0.259478781137180     
  0.325927511181331      -0.193311189172887      -6.356328532429111E-003
 -0.191256846362107       2.240715358628209E-002 -0.111918993385462     
  0.255733056382978      -0.180528607349946       9.979867001122483E-002
 -0.146518124885611      -0.206118312645989       0.170057746983926     
 -0.189351193028968      -0.105639750219101      -0.271096384669170     
 -0.237409560483659       2.186393960986082E-004  6.624450480206864E-002
  0.273076712155576       6.187831879640850E-002 -5.491783481772168E-002
 -0.223780382907648       0.186960447679418      -0.116911320431183     
 -5.245109410947744E-002 -0.279945410144966      -0.265568160350982     
  0.251522795429209      -0.231183491474132       0.317783149197333     
  0.184270961538005      -0.189599055144482       0.238397296786106     
  0.206716369955413      -0.157744076900639       8.002265363079385E-002
 -0.315317455921834      -0.225564133119400       0.292969068401025     
  9.993980218191867E-002  0.249968088829535      -9.326102846057073E-002
 -0.136390224426891       0.322295897495951       0.621196925980385     
  4.741759209372543E-002  0.333586950352404      -2.753003228961362E-002
 -0.401056058020899      -0.223302794481335      -0.110862348021616     
  0.336629849866911       5.226352575419124E-002  5.764955756226224E-002
  6.733595460828422E-002 -0.652011411315095      -2.253917760739264E-002
  0.103230252601356       0.265506110974836      -0.101760413222536     
  6.490503208717840E-002  0.334588346996284      -0.142874223810419     
  0.165896095590683      -0.154875593615338       6.020497165956151E-002
 -0.197398915559758      -9.111247465719281E-002 -4.650504892763519E-002
 -7.041893863333981E-002  0.108405858066351      -0.115608909495048     
 -4.285269788820915E-002  0.389157843271718      -0.334965822186935     
  1.438405966350638E-002  0.104416714371663       0.110301338450775     
 -8.947619415506060E-002  6.807069568019383E-002 -0.139681240862661     
  0.164702596798750       1.996576006909271E-002 -0.118024397829784     
 -0.128317310473549      -0.130723881764712      -1.056063542077695E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2328404292083       -2.85193526502594        10.7660173104076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.06395854046781        7.95634790526476        5.51285016457395     
**************************************************
     Configuration num.    397
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.292673170464481E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17565906397995       0.159415387663448      -0.105497395064443     
  5.295658153477104E-002   8.09355878128766      -0.114427765352996     
 -3.611574391212634E-002 -4.128715161741986E-002   7.68357061521723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.207270733705852       0.261950378313213       2.507299789005022E-002
   4.31762910083021       0.249868798103983      -5.398929383038650E-002
  0.281867934523881        4.21730264039901      -5.296714093417439E-002
   8.04645331930953        7.98817401437478        3.71128290533743     
   4.25730376330126        4.36626719110041      -4.516946766860137E-002
   3.90782994533200        8.01079440615217        3.75307526673219     
   7.96488551520941        4.03242398244183        3.72249619097733     
   3.95351885744273        3.86242473602349        3.77363775550294     
   2.05885663372722        2.08036695923070        1.88977770227346     
   6.15973778154008        2.13305050088409        1.84587326527443     
   2.06597535559695        6.12354942852101        1.87024218885442     
   6.16939115947329        6.21173994250824        1.78298314636732     
   2.05064723132050        2.06754784776433        5.75681618302310     
   6.10550788262103        2.15071442244022        5.70642147904068     
   2.08751172199950        6.12469910517687        5.68746992035393     
   6.16001066172306        6.16888463579274        5.65939602524586     
   2.34199849961279        1.63487551185432      -2.361979651905307E-002
   1.65143686952561        7.98067936069039        2.20671331838019     
  0.176304942924118        2.39558997259943        1.58212034176002     
   5.70166157012035        2.45205724962427      -3.883348258514835E-002
   6.46801733109858       0.255249321392384        1.43308996614800     
   3.92485192056779        1.75349785521063        2.22857536510365     
   1.62923768881864        6.38838061738901      -7.759490934273738E-002
   2.49130157802713        4.26678071612326        1.50750131394608     
   8.06330673617129        5.80007101578993        2.11069870659319     
   6.39809422880832        5.62864693069530        7.50904111059201     
   5.77133290168524        3.99698385262850        2.20964976260713     
   4.30360988735566        6.58064746898973        1.49754315160672     
   1.76208057502370        2.52504368885821        3.83690014097514     
   1.74400254305318       0.212054988939203        5.41709582545919     
   8.00717636511798        2.40495818016269        6.05204833769420     
   6.54834576191468        1.80363622028450        3.76813636159279     
   6.42133738762138        8.07430596402269        5.96825025206314     
   4.19839281762078        1.83462620025385        5.36411864796239     
   2.56318618348283        5.88522155903885        3.78479948996174     
   2.33230762705112        3.93686136271877        6.15671923507379     
  0.162718215030948        5.73508585934090        5.36348895063800     
   5.95862517005012        6.62808006558138        3.73361352622867     
   5.82157960383651        4.25527257411299        5.30410583564703     
   3.98887452461629        6.46389280315230        6.00347302444112     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.026149064128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.526450143288872       8.065515558534203E-002  5.571632082179644E-002
  0.384845169632395       0.254866822070686       0.353887840546527     
 -5.420995686293020E-002 -8.090515674433550E-003  0.176168723169314     
 -7.934878697616842E-003  0.172457769432847      -0.102636509511823     
  0.357173464194960       3.010371215754017E-003 -0.251635229656962     
  0.216146171777601       5.577060012525742E-002 -0.320894482772477     
 -0.416169078811288      -0.124628337868803      -3.726007623059573E-002
  0.109459726364437       8.838718007099922E-002  6.885075130201422E-002
 -5.896199096072030E-002 -5.731482072314941E-002  0.374500845777842     
 -0.177463221549343      -9.352908868159476E-002 -3.991101457961824E-002
  1.660535768551283E-002  5.845402592857069E-002 -0.154093478412338     
  0.334417427027168      -0.223086535882525      -1.619692164776033E-002
 -0.117699761613254       0.128566519262526      -8.695518878072803E-002
  0.107298279474029      -0.202434668935489       1.205711416058081E-002
 -0.261303027449262      -0.297640434680855       0.123132410731491     
 -0.162764684510990      -0.247746248444919      -0.404619402788447     
 -0.213125217745214       8.778185435296947E-003  0.229749868294681     
  0.250685990781275       9.070754201903561E-002 -0.249876868147055     
 -0.133603764217121       2.946651969093810E-002 -4.641053509439749E-002
 -0.107916349183224      -0.257632468212292      -0.152739346278110     
  0.240466329509327      -3.718337470562556E-002  0.303308484510816     
  0.112299052391332      -0.114064493520873       8.606087000658101E-002
  0.229991081125372      -4.833894265789861E-002  0.217556441024807     
 -0.324160455327209      -0.130667692731421       0.405706919106674     
  5.951163916288026E-002  0.242238041262489      -0.142421355255925     
 -0.182299200424897       0.381094756780503       0.775684516976517     
  7.574622682489156E-002  0.210635474037248      -3.656282870337601E-002
 -0.327864906129001      -0.193709054981994      -5.724003717502931E-002
  0.279969803340070       7.282276642681175E-002 -0.126161436010921     
 -4.570343260135940E-002 -0.684904263417448      -3.155782724825686E-002
  0.188857733755808       0.200567483855685      -0.135263741154014     
  6.579258970923547E-002  0.336761734887457      -0.115430221954032     
  0.196259570101844      -2.714375590273453E-003  0.156880585675643     
  5.039919152548298E-003 -5.935087235545253E-002  4.962532990180606E-002
 -0.130203724017569      -4.322648399846257E-002 -0.195809682905933     
 -7.256150910179797E-003  0.239795223746842      -0.319434967269815     
  0.212173742003233       0.218308674133552      -4.451614854321329E-003
 -0.173758220133327       4.630782432999189E-002 -0.239612073063384     
  9.499946617542289E-002  4.568236472957777E-002 -0.169462606687241     
 -0.125757466060031      -0.147357131496420       3.231997351904187E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1571034656488       -2.76151395060522        11.5149051362755     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.58638143199700        6.80201490456069        4.59229961455171     
**************************************************
     Configuration num.    398
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.292673170464481E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17476140821416       0.170575136742702      -0.103951286663958     
  5.290276850123846E-002   8.09079884008982      -0.106725264106072     
 -3.612527937954310E-002 -4.129805246691585E-002   7.68559927167818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.206632742754282       0.265861760835451       2.846045664131560E-002
   4.31885522850158       0.259168254902732      -5.375840844771682E-002
  0.277092458170117        4.21798599284586      -4.627368859689984E-002
   8.04246815715596        7.99441588482755        3.72192585589266     
   4.25767686567431        4.37055092986230      -3.877255087703888E-002
   3.91130885962350        8.01505796588563        3.76156174314350     
   7.96184361917857        4.03897040630609        3.72752433686779     
   3.95564269826099        3.86499185166527        3.77616343415244     
   2.05933232672103        2.08094044507435        1.89167729262360     
   6.15680372840682        2.13791361227311        1.84991479661045     
   2.06371801468769        6.12646649014949        1.87148184767770     
   6.16866958185765        6.21772144979124        1.79188073855205     
   2.04619388054203        2.07273427990107        5.75823619060796     
   6.10596724600298        2.15902856215961        5.71183967620675     
   2.08786008083568        6.12930227649346        5.69847559555823     
   6.15749357092343        6.17533165652275        5.67364800438438     
   2.33393801314227        1.63530440719585      -2.844574756123924E-002
   1.66176835429355        7.98303368706709        2.23338619677243     
  0.169704244348101        2.41375467776529        1.58149244546028     
   5.70275563037352        2.43814478136328      -4.154675418814883E-002
   6.47559409464150       0.245803992696649        1.45013602606756     
   3.93059865087163        1.74724114224728        2.24333974308979     
   1.62335395931439        6.38466704743725      -7.245911120004345E-002
   2.48047329181082        4.26116691744559        1.50498236569393     
   8.06734856830357        5.82047052761165        2.12727657930385     
   6.39446125806620        5.62954133378583        7.52266591260203     
   5.76510764761212        4.01442001482916        2.20535958209670     
   4.29241035194523        6.57012379088127        1.48857107557481     
   1.77079745383418        2.52820442907241        3.84905422455567     
   1.75258713885699       0.206116699542380        5.42231221908703     
   7.99806760964911        2.41987083044468        6.06291300569497     
   6.55042905858352        1.82176181088727        3.76401708663100     
   6.42266455833933        8.07169821664502        5.97357613557090     
   4.18564730893334        1.84175278001480        5.35709363025201     
   2.57641117576543        5.90690993926000        3.79128991841902     
   2.32739862478695        3.95624788624647        6.15054004171768     
  0.148837040120554        5.71715041181121        5.39013355118644     
   5.96752068027288        6.63411841622611        3.74944122292066     
   5.82303769645959        4.25873695135865        5.31530343541436     
   3.99033702557366        6.47178148892401        6.01212511687618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.040393184259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.526346142323275       3.815178108142230E-002  2.010304512469433E-002
  0.338820435831848       0.171413501405759       0.315955344393621     
  1.215386727752941E-002  5.560070012841205E-002  9.166082639312116E-002
  3.491507883859984E-002  0.112890908430743      -5.776698748218907E-002
  0.311524380791526       3.038766108675532E-002 -0.301701532542832     
  0.165897856789420      -8.255793707185814E-003 -0.261295069819191     
 -0.393291428569620      -5.564671474253576E-002  1.728409331565718E-002
  5.682573225235130E-002  0.150225965947330       0.138300432682133     
 -8.275207356524300E-002 -1.998989739853566E-002  0.419801009196424     
 -0.156130664156043      -8.343987630519396E-002 -7.205843982794721E-002
  8.344799281591771E-002  3.000018514864810E-002 -3.112393851280901E-002
  0.275659623405112      -0.232776497413052      -1.198596792754001E-002
 -5.976703523136972E-002  0.131312046087486      -7.161184221601717E-002
 -2.377646182499019E-002 -0.212382794183016      -8.435440493330217E-002
 -0.308031136157360      -0.357036592184235       6.325154125895430E-002
 -0.129030270114772      -0.354575298294580      -0.448563149710207     
 -0.172342730086691       3.417659503875149E-002  0.350750102660965     
  0.190799716755534       0.136505622692976      -0.404606621444943     
 -3.080044390705448E-002 -0.135268294705757       4.399312241626274E-002
 -0.161846753586484      -0.203235908549089      -2.425173731613635E-002
  0.206135516388455       0.130934103466232       0.268928990324057     
  3.483833848810057E-002 -1.046602068627087E-002 -8.813252107987431E-002
  0.218935659961295       4.821089185961938E-002  0.297285227306844     
 -0.276767506540658      -9.116818962368244E-002  0.450511561399520     
  2.846556087573468E-002  0.207924763019942      -0.158573869307082     
 -0.208039536989484       0.406429650675578       0.763176947808129     
  9.579542880418922E-002  6.903731545649146E-002 -5.376428874395929E-002
 -0.192642817963245      -0.153215383660325       6.538851118629540E-003
  0.183702719434425       8.095286912598988E-002 -0.285565421420909     
 -0.141578638848775      -0.559811141720045      -1.118143500689000E-002
  0.261011724728990       0.125014383742128      -0.183271400032985     
  7.387409797801608E-002  0.320205667304375      -3.221913158846704E-002
  0.208050938083714       0.134450635415160       0.223421919165754     
  0.194954051350150      -2.650720871485202E-002  0.148763013414274     
 -0.191923438025794      -0.199153697469294      -0.238018718395585     
  3.720852462279395E-002  6.633685937451661E-002 -0.262808674528567     
  0.332106108906804       0.293240897257388      -0.113625967002737     
 -0.242611656198254       2.352778610355297E-002 -0.325141081173455     
  3.803157896955487E-002  5.520739401565010E-002 -0.189267359730852     
 -9.864886879185258E-002 -0.157345900094475       7.608977919373933E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7029491953715       -3.09837360984752        11.6041496770678     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.08616122772279        5.58000139136049        3.71837463694363     
**************************************************
     Configuration num.    399
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.292673170464481E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17332686777097       0.181573916904129      -0.102366716223622     
  5.285531991530696E-002   8.08860752604976      -9.959748187105578E-002
 -3.613820556367239E-002 -4.131282954932185E-002   7.68834929806001     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.204684226731822       0.269659757346721       3.177548683799718E-002
   4.32024323764151       0.268713164252173      -5.285906904930863E-002
  0.272390805506430        4.21919749199457      -3.915454057686066E-002
   8.03761530882274        8.00123297019101        3.73235994390049     
   4.25775101485726        4.37550459986801      -3.314006769108931E-002
   3.91436487578365        8.01953971394951        3.76959683805808     
   7.95710617300211        4.04535034489154        3.73315409693422     
   3.95752737541879        3.86867341912980        3.77865631944269     
   2.05994319548120        2.08230273521262        1.89511822192716     
   6.15268588733521        2.14218661555353        1.85279694491462     
   2.06193288255287        6.12936231105252        1.87235424470575     
   6.16908068038086        6.22300807233143        1.80034257492019     
   2.04213779259496        2.07828574727834        5.75868114524881     
   6.10559071370947        2.16681447259813        5.71786249944165     
   2.08670447980737        6.13186969638388        5.71016318415863     
   6.15464997862261        6.18022375611247        5.68598388343889     
   2.32219184143152        1.63443119294010      -2.999730014414906E-002
   1.67313218009915        7.98572223580914        2.25296139419775     
  0.162711783088314        2.42924602944071        1.58207618146244     
   5.70046476011359        2.42140921608857      -4.632200975242878E-002
   6.48666847940754       0.241178546219037        1.47275105413571     
   3.93375160588728        1.74126983875998        2.25832640661551     
   1.61956891625674        6.38122857409061      -6.479970109479516E-002
   2.46528018788517        4.25626842937287        1.50805668030301     
   8.06918108123983        5.84390460904444        2.14166175878084     
   6.42302523478194        5.67473243824761      -0.141825568542336     
   5.75950739489728        4.03164670741883        2.20180968414813     
   4.27998060682543        6.55861301567821        1.47886581800133     
   1.78212174850784        2.53351564610753        3.85735025591623     
   1.75977121670905       0.191159442500166        5.42860309938075     
   7.99252482883670        2.43638123526166        6.07214582472300     
   6.55391667215552        1.84356818971215        3.76081910895087     
   6.42670040088258        8.07109522190021        5.98211265306435     
   4.17724727674965        1.84710897442122        5.35254751980373     
   2.58785944404856        5.92308780526662        3.79420343876078     
   2.32326610598933        3.97569795319596        6.13851949492679     
  0.139355659391842        5.70556907597497        5.41448550294227     
   5.97345120137968        6.64023752976823        3.76235239050396     
   5.82382248434763        4.26436993631827        5.32413372771334     
   3.98834959701316        6.47711825474308        6.02251570680588     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.056765236193     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.486150602312408      -9.683308318312539E-003  2.932846631609023E-003
  0.258153953495535       6.086678995657659E-002  0.284777733452296     
  7.841436157215949E-002  0.115400815106819       3.327002506362697E-002
  9.888469299151754E-002  6.662921077986222E-002 -4.764995192907177E-002
  0.233536254642364       7.046363758314796E-002 -0.311089744053475     
  9.214878544069541E-002 -9.449390220852977E-002 -0.210730414140978     
 -0.341822000176598       1.811518643730682E-002  4.043617705168963E-002
 -7.493925112643449E-003  0.211906234291976       0.182521502039512     
 -0.137897414878203       1.520199165754708E-003  0.434200039204366     
 -0.117573785436370      -3.576904206909461E-002 -6.606401664445308E-002
  0.143379168967502       1.744489682323745E-002  9.263756201407726E-002
  0.166391363960442      -0.226138948319169       7.231850860666798E-003
 -2.159532485192548E-002  5.081248887629160E-002 -4.274616413091113E-002
 -9.109209612263440E-002 -0.219021990147622      -0.191343981393452     
 -0.315615943229744      -0.380656393108995      -1.660531741724335E-002
 -9.454000942815441E-002 -0.396167260394335      -0.411415163946389     
 -0.100323970773216       7.752447176826877E-002  0.394597757212486     
  0.116712419157415       0.186948015798991      -0.490220784968744     
  5.014976421379823E-002 -0.262421150056336       0.119789549632059     
 -0.194881897745365      -0.123335831308263       0.107036478427425     
  0.140170298788051       0.251009167945021       0.208070146694659     
  1.314016670048432E-002  8.662433557350518E-002 -0.256331844786727     
  0.188445096377366       0.112012466903865       0.319451691625323     
 -0.186584634676354      -8.043275404561370E-002  0.416789390109750     
  1.877404239887689E-002  0.141800455776930      -0.148190729336721     
 -0.207485599734390       0.407559079898669       0.590560236237692     
  0.109866524410461      -7.726711217065457E-002 -7.809616234943689E-002
 -4.570359393896056E-002 -9.427438754184364E-002  6.916394035008296E-002
  7.151114561722403E-002  6.326582749317543E-002 -0.380682486375600     
 -0.209020247375803      -0.318246805485930       5.447508415235731E-003
  0.290565377548881       6.082134952159982E-002 -0.224415368784614     
  7.125870659939822E-002  0.290650398664457       7.116395738248447E-002
  0.189898586030708       0.214475340769864       0.253174327074753     
  0.319132835980738      -1.150179213220712E-003  0.233964732465131     
 -0.242873688698792      -0.311059508052496      -0.218193185563641     
  8.224784248130733E-002 -9.813674036979232E-002 -0.166636486269745     
  0.380039197689211       0.322972537200672      -0.204705305983313     
 -0.292298715823498       1.795774435408088E-003 -0.362291832990974     
  7.521695213210990E-003  5.951018968315069E-002 -0.164466399897309     
 -3.819157683784814E-002 -0.160914530894107       0.110248415382450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9273724762286       -3.64679813127004        11.0581469057532     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.65307909727847        4.60308791617834        3.04716403781790     
**************************************************
     Configuration num.    400
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.292673170464481E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16240172819128       0.224715451281614      -9.393517273557364E-002
  5.267920004359634E-002   8.08680382556527      -6.435275439150319E-002
 -3.623586009208110E-002 -4.142446721435029E-002   7.70912515323281     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184663503925302       0.285985581211237       4.824658946698891E-002
   4.33103555187850       0.308073514755226      -3.884507483586153E-002
  0.256061061592130        4.23533662436213      -7.047015409548108E-003
   8.01287323479326        8.03625842651718        3.78398392091543     
   4.25833294345333        4.40160002541199      -8.441746020667516E-003
   3.92826315426527        8.04030485988260        3.80351023662926     
   7.92576010659973        4.07137210376340        3.76526060097517     
   3.95599477262953        3.89614419655797        3.79771647617299     
   2.05197064724426        2.09081478688831        1.93788245232572     
   6.12455617101463        2.15824649417034        1.87503350430656     
   2.06600890096299        6.15464400325880        1.89160257684390     
   6.17102276381707        6.24184864230430        1.84127476474491     
   2.02050953388735        2.09614996104158        5.76567771290659     
   6.09049238395214        2.18037077006828        5.74526530214776     
   2.07057719202664        6.12687248480903        5.77192259161176     
   6.14257639573202        6.18028892908504        5.73704408026987     
   2.27576408453618        1.64458428209891       1.143499327375215E-002
   1.73216293381960        8.02514084292087        2.25590690594561     
  0.157809245154440        2.44264852822830        1.60781057309240     
   5.64664104860500        2.35102475141075      -3.967382733080839E-002
   6.55299470418067       0.293251862997123        1.60937156636899     
   3.93087015092356        1.74766759363199        2.26346745405819     
   1.61365685753051        6.38866014450649       2.129458513335774E-002
   2.38289784684238        4.25450622901367        1.57188405498560     
   8.04838441197892        5.96546374307896        2.20597567334686     
   6.36384476232797        5.75513625206839      -1.249460193532563E-002
   5.75605588477893        4.04525481825203        2.18862006280204     
   4.25498761937602        6.49554717435783        1.45665322002330     
   1.83120269510757        2.57086521732521        3.84432478631906     
   1.75326805192510       0.122010381852523        5.47335817329016     
   8.00163873696834        2.49789903174618        6.07199576461561     
   6.57874149221017        1.96966585674483        3.79391724047801     
   6.46588878752998        8.09276440804262        6.07073547423512     
   4.22305268720287        1.86020853741295        5.38799312621513     
   2.59504975971503        5.92009159698674        3.78181671621822     
   2.32370902502993        4.01384776222876        6.07450036063273     
  0.162922665131572        5.72823497964256        5.47916868019216     
   5.93703541181086        6.66974968121932        3.77663784211699     
   5.82910725170034        4.31595454539230        5.35573441477378     
   3.97334815157525        6.45717602212106        6.10062154676898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.059015031504     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.277573611655039E-003 -8.590400190700173E-002  0.131745443987962     
 -0.340858729550497      -0.453578140047028       0.262476062130857     
  0.320487801511871       9.337427620195014E-002  0.167307508758944     
  0.401550362521916       2.589293218910699E-002 -0.225693025345100     
 -0.250868634454352       0.130189649466476      -2.581198070473375E-002
 -0.424895664408220      -0.348502076980767      -0.163630516166120     
  9.648974117677125E-002  0.268244663678300      -0.117293046793400     
 -0.225380532282615       0.359651212118418       4.448970662780857E-002
 -0.200481723089548      -4.267003430370979E-002 -8.848175512768533E-002
  0.144438829524795       0.233306054508947       0.216838744831334     
  0.223972730868702      -0.135405463820745       0.452594740038704     
 -0.385204642458729       3.411121635969366E-002  0.349765999833002     
  7.027037512827475E-002 -0.366259480167549       0.201506839715118     
  0.445352999127432      -5.663291457839993E-002 -0.195846222425761     
  6.140121177785441E-002 -0.193449631527525      -0.233076770322597     
 -2.641351285628154E-002  0.419345580522672      -0.132361226872752     
  0.182939395564617       0.217498641963116      -0.260645821850772     
 -0.187476953535786       0.159740451765019      -7.251848185280692E-003
 -0.155899052093587      -0.163913806474716       9.118392266884326E-002
  0.147090842832313       0.347876769625360       5.011881867973766E-002
 -0.249979015038977       6.344314337219727E-002 -0.163652825472062     
  0.305921877629282       8.736515546238945E-002 -0.167944800285197     
 -5.202691364390555E-002 -4.736219893678349E-002 -0.488529717617651     
  0.271143134858012      -8.478094332285070E-002 -0.186885164792570     
  0.161560444847675      -0.294805513252781      -3.279497672234647E-002
  0.319704705647733      -0.102436506776962      -0.885308336103632     
  3.143530299237054E-002 -1.928584589466616E-002 -3.633208459035402E-002
  0.188160858128104       0.318236049633765       0.331070830882657     
 -0.179680545071833      -0.211406746266815       0.191388591481260     
 -7.639196412914225E-002  0.476177821702706      -0.118269310712771     
  3.709486978330336E-002  0.117312162141516      -9.464379563284095E-003
 -7.592287181792583E-002 -0.111543704728841       0.235921424101834     
 -0.133417548082769      -6.507640459539120E-002 -9.403200501857291E-002
 -0.270445038777137      -0.144518228337751       6.079594548476818E-002
 -0.144461284795434      -3.130851004694526E-002  0.383653529077962     
  0.127981437218869      -0.217018173900168       0.347325331936004     
 -0.114697353470071       7.076736566677687E-002 -0.240295551894584     
 -0.172212710703050      -7.104146809174525E-002  0.218867365510991     
  6.001171997701311E-002 -0.160154857454448       0.156591740195370     
  6.820841779694788E-002 -3.462459868618611E-002 -3.005102324560164E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5051425729391       -6.22260023431735        4.58749396169539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.28020332657393        3.33657198067498        2.87291534293393     
**************************************************
     Configuration num.    401
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.292673170464481E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15992245419982       0.231800588260703      -9.227542024793273E-002
  5.264817722872968E-002   8.08678485038197      -5.772980454540897E-002
 -3.626148817312366E-002 -4.145376497629449E-002   7.71457748922499     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179112252016210       0.288102729444355       5.243963168015930E-002
   4.33285457486993       0.313927801957801      -3.450385947788107E-002
  0.254623494314785        4.23891074800542      -5.740566453920407E-004
   8.00817350628770        8.04275649696031        3.79370671808035     
   4.25750123057947        4.40719350761313      -3.675841404730000E-003
   3.92912084774821        8.04273465674024        3.80929659380213     
   7.91945040080988        4.07564307388134        3.77121671547602     
   3.95455361260786        3.90334789587571        3.80264057130787     
   2.04695069932341        2.09131835704580        1.94836347935708     
   6.11843277993837        2.16192125316069        1.88272527791987     
   2.06940115226703        6.15955584623166        1.89923762687105     
   6.16656743239483        6.24521730679133        1.85185704370863     
   2.01644185730973        2.09567626312765        5.77012268384426     
   6.08995634865628        2.17998858440721        5.74852217477912     
   2.06629716845371        6.12248602294658        5.78224090607655     
   6.14247624351167        6.18075006378214        5.74585767568622     
   2.27386492842323        1.65388358386140       2.025858518876623E-002
   1.73834136053907        8.03519544713451        2.24540597434371     
  0.158330087551776        2.43354826320835        1.61587327931369     
   5.63654339868293        2.34920552508533      -3.106115493749883E-002
   6.56152576031606       0.312946919199322        1.63506280909780     
   3.93276819085966        1.75518798284948        2.25292505322759     
   1.61061890684987        6.39193384502768       3.809802003791252E-002
   2.37436691656851        4.25765417143735        1.58324169739976     
   8.04178962958846        5.98543968581322        2.21841834489995     
   6.36085805537500        5.77302440330926      -7.614635081323685E-003
   5.75835551554300        4.03619544284403        2.18514758399123     
   4.26060265856131        6.49006336199419        1.46022438206854     
   1.83496489131684        2.57447005694844        3.83827204749902     
   1.74697995502583       0.122936885210852        5.48264031132555     
   8.00519356083496        2.50960444218863        6.06649745674962     
   6.58422693026301        1.99511207490558        3.81148886164344     
   6.47429362559772        8.09651332395535        6.09102341388171     
   4.23697794401472        1.85515067545137        5.40209576192805     
   2.58684561825151        5.90921430175286        3.77834685685006     
   2.33083362952570        4.00807067332025        6.06985790022255     
  0.174291157806736        5.74109891651619        5.47920252834390     
   5.91963959952912        6.67370620098355        3.77676657534393     
   5.83094638293843        4.32859113873477        5.36741389172084     
   3.97340958246927        6.44822823695719        6.11863337583617     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.007981286966     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.108954994919875      -7.425152515547886E-002  0.154704257614287     
 -0.432811332221326      -0.446167975134530       0.230191329578243     
  0.349307322350696       3.526149553589176E-002  0.209867318587656     
  0.440786697897638       3.631436114060452E-002 -0.249231657335675     
 -0.274642293065040       9.516987059547913E-002 -7.757787830517133E-003
 -0.505911571790467      -0.311557035204456      -0.167871179636834     
  0.186612741488815       0.282020886934748      -0.125862425042390     
 -0.256191558877735       0.330576645447899       2.519654736556877E-002
 -0.106066164074176      -6.084004882621501E-002 -0.272935173557754     
  0.184821861929321       0.264164220898604       0.257647846057372     
  0.159655164104642      -0.165655690380285       0.399573206641823     
 -0.329334237641083       4.966593580868518E-002  0.265889135216736     
  8.776816909508942E-002 -0.376502563023968       0.220969334800981     
  0.556900452620797       1.465321266469446E-002 -4.079473852412385E-002
  0.197155404502817      -0.106309024153815      -0.222139996076517     
 -4.871594332702528E-002  0.585459834855280      -9.227336265990869E-002
  0.173569799385269       0.195485540554119      -0.384846704900372     
 -0.185346254859908       9.109506399675830E-002  0.157288750042479     
 -0.236459744230919      -5.032857118856627E-002  4.330873608554921E-002
  0.246469104084559       0.363287408580726      -8.126826915737007E-002
 -0.287978772874428      -0.106494834873451      -0.223591407263375     
  0.325601906784443       1.576264676224421E-002 -1.344096422679401E-002
 -7.652650081580741E-002 -0.113590062737687      -0.650839164120037     
  0.293933352976562      -7.922605533435353E-002 -0.262335467523668     
  0.155691173240796      -0.349387333365814      -2.860302448580085E-002
  0.388397608571976      -0.165957574805624      -0.850054056773962     
 -5.417432365411471E-003  0.185993550563381       1.336339056961972E-002
  0.107100719246187       0.358965926628238       0.361735759342479     
 -0.159147671802837      -0.236023657196940       0.392150678880873     
 -1.340015310505821E-002  0.448254453403615      -0.165640784138133     
  4.272535869474569E-005  0.151514928807869       9.091851985915705E-002
 -0.130004147132586      -0.226991966875470       0.127868069546925     
 -0.187045143247860      -9.372800431870611E-002 -0.182023562957616     
 -0.450182079914788      -0.179668876598915      -5.310860650842300E-002
 -6.994923071884475E-002  0.106069797440468       0.523677138057966     
  9.493646253707916E-002 -0.130491071670240       0.392270286815714     
 -0.257796845447733      -2.106818014464462E-002 -0.200301775084690     
 -0.108763114207597      -7.529489903421975E-002  0.365626029376650     
  5.397895382208232E-002 -0.263971538904717       0.131738123700795     
  3.831333245494691E-003  8.724314842850625E-003 -9.141606111293374E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4930879213248       -5.88749079604340        3.65433253589329     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69436924485979        3.80819056016226        3.25255383254885     
**************************************************
     Configuration num.    402
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.308814170492997E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15694962969091       0.238420796189998      -9.179862353686866E-002
  5.260970258197264E-002   8.08624662269569      -5.023052517100967E-002
 -3.628600601435309E-002 -4.148179352336509E-002   7.71979362335382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173908618719265       0.289614169181922       5.636955658635383E-002
   4.33425582695972       0.318838208227152      -3.057659195013749E-002
  0.253669063778148        4.24211027495067       6.435659704244124E-003
   8.00356282413137        8.04899258349989        3.80243864245430     
   4.25558649074138        4.41254308286607       9.981598838079437E-004
   3.92899090755060        8.04398401749314        3.81495151533000     
   7.91307783285901        4.07952520625249        3.77590215771787     
   3.95271649679548        3.91063178363500        3.80794418304158     
   2.04053888719404        2.09142948127021        1.95735717244907     
   6.11375100067739        2.16600876268696        1.89101038575631     
   2.07302842510393        6.16352804404092        1.90936197746745     
   6.16016145239512        6.24794956469309        1.86346026690134     
   2.01317407358662        2.09283037757229        5.77548546661415     
   6.09169872684905        2.18018448147484        5.75082264584624     
   2.06366975327056        6.11770795010308        5.79181182622909     
   6.14233644528452        6.18348565851075        5.75456401697206     
   2.27449666623993        1.66629911975246       2.452437901466758E-002
   1.74071186197547        8.04258109556261        2.23848706457620     
  0.156920064294652        2.42390063886925        1.62513506043017     
   5.62898733041871        2.35351631488805      -2.357662603008373E-002
   6.56647265642706       0.332289190823099        1.65576295373142     
   3.93759903568420        1.76280513858387        2.24230842164235     
   1.60485997659565        6.39257886215841       4.964173750288896E-002
   2.37142408155509        4.26032677878643        1.59029087343159     
   8.03488444470450        5.99887042888399        2.23070548032812     
   6.36405565061879        5.78789183564842      -1.208427197055343E-002
   5.76102842624318        4.02896908640947        2.18123953821608     
   4.26798571657223        6.48935633839421        1.46719383448585     
   1.83676220884407        2.57422354502707        3.83559145474963     
   1.74078310112789       0.131096987256389        5.48918602113623     
   8.00624331201228        2.52373660160334        6.06183649106701     
   6.58896004257617        2.01616889436774        3.82787819250351     
   6.48138151515232        8.09702586914544        6.10879570480011     
   4.24542721144775        1.84746260141308        5.41496157530907     
   2.57694776207193        5.89804302037147        3.77960623840225     
   2.34031081169479        3.99931127461208        6.07135730211504     
  0.182292283542112        5.75493646617650        5.47713816507465     
   5.90006318905849        6.67621004592141        3.78000002620517     
   5.83474098685756        4.33663682613227        5.38079875315530     
   3.97169994890349        6.43847879496979        6.13478480354047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.971539135346     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.197101901399562      -5.934182796453310E-002  0.152837741760519     
 -0.482844467566363      -0.397806127991574       0.177517459081701     
  0.360080150591580      -1.877892848344460E-002  0.203851071187034     
  0.474151339412847       3.988379258998402E-002 -0.236377174773194     
 -0.265797904947587       2.075271391965852E-002 -3.144277092064292E-002
 -0.572181213026892      -0.234695726425900      -0.139029868989841     
  0.266160730121515       0.316257348943478      -9.632087980923083E-002
 -0.247989636187674       0.261407748815421       3.685122119764069E-002
  3.877028107343083E-002 -7.162007599330296E-002 -0.426681159671265     
  0.190860273377812       0.308686996586487       0.247720329880889     
  7.030432230758735E-002 -0.207633710459097       0.265546718177361     
 -0.203015671048361       3.193982932024383E-002  0.114315871984948     
  0.111664616763817      -0.331623126217325       0.227595318372411     
  0.564051825637594       8.100491882098462E-002  0.120169284869633     
  0.265179237019284      -3.463863284627303E-002 -0.210916659929982     
 -6.446700250757230E-002  0.641690433326796      -8.231491976474180E-002
  0.138313911126119       0.139587216962603      -0.428255266063553     
 -0.164771138685480       2.483326159357310E-002  0.278471567093848     
 -0.286090877215519       4.423933575136144E-002  1.505795524723580E-003
  0.331055396302115       0.325659406125345      -0.186114639210262     
 -0.304463392862085      -0.301810835075723      -0.282732394152518     
  0.279067572486576      -4.511710983942566E-002  0.121316221012373     
 -6.666953001290975E-002 -0.148871874724789      -0.698216977708883     
  0.291589825432833      -5.693190269404969E-002 -0.275703453867017     
  0.132346682317425      -0.365794969591509      -3.827403038814457E-002
  0.386783381038849      -0.179926793411405      -0.646038590898863     
 -4.573936943136223E-002  0.395768814455200       7.989452656045193E-002
 -4.030980880792279E-003  0.380603839145379       0.371108173585586     
 -0.132185589063851      -0.233144830847109       0.532451015716230     
  2.960737126206616E-002  0.360018041122325      -0.200361939687946     
 -2.264124626618478E-003  0.153056833979562       0.186783436143368     
 -0.183662879559075      -0.334899518111416       5.735495554932107E-003
 -0.230159074304817      -5.955553474787663E-002 -0.238573242944960     
 -0.541001251570709      -0.199938571423893      -0.152899584509788     
  5.220997224057890E-004  0.224249700496910       0.610595933334785     
  5.206630043836623E-002 -4.617992015885607E-002  0.396420744886241     
 -0.350398347223843      -0.114755245872468      -0.166764435097589     
 -2.887249833360751E-002 -8.585104686341205E-002  0.461909924353629     
  2.041216911793315E-002 -0.312930842803694       7.223922580276000E-002
 -2.930469349859960E-002  6.835366798945830E-002 -0.126485239538039     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1729986998979       -4.82629678970106        2.33414876539211     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.55241227663910        3.59408139079998        3.65481216388886     
**************************************************
     Configuration num.    403
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.308814170492997E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15371657077161       0.245060244739675      -9.114715236102074E-002
  5.256992840494192E-002   8.08528244738714      -4.304404087508799E-002
 -3.631056874264483E-002 -4.150987338486819E-002   7.72501930713877     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.169450118013498       0.292000576469347       5.977573393008504E-002
   4.33535566416600       0.322903775290686      -2.626995576561884E-002
  0.253074886379877        4.24548477090522       1.365263027733987E-002
   7.99910211569298        8.05483011913723        3.81081293279850     
   4.25348572633159        4.41766945210500       5.070885159468051E-003
   3.92819152243975        8.04359930490754        3.82017677029931     
   7.90656253566490        4.08397796498096        3.78030533629673     
   3.95024996478220        3.91860846493688        3.81354726024944     
   2.03384176795645        2.09153606770702        1.96372569638594     
   6.10967795904713        2.17223362341002        1.89998463671107     
   2.07711208701180        6.16573833197374        1.92042804735307     
   6.15252155467639        6.25001078976855        1.87547847013281     
   2.01001495053919        2.08806000689263        5.78123424340310     
   6.09545666285093        2.18070516999351        5.75465253415112     
   2.06208835616135        6.11235085526635        5.80066857796485     
   6.14206760085168        6.18836569082997        5.76363549413149     
   2.27642277165448        1.67901340372139       2.479848027664981E-002
   1.73979068485153        8.04903361087995        2.23536019657453     
  0.154482936826224        2.41371611298056        1.63387846856864     
   5.62548998323138        2.36266660030728      -1.828709068436638E-002
   6.56634947297479       0.348043569467730        1.67269860715513     
   3.94444728690100        1.76962341584876        2.23310320401855     
   1.59851388938219        6.39179890986156       5.448596826435096E-002
   2.37355828064147        4.26289421668410        1.59450805106472     
   8.02869421613285        6.00650490286592        2.24023929608056     
   6.37262056578958        5.79990497298139      -2.380713546894001E-002
   5.76232965596933        4.02646649155984        2.17955516144668     
   4.27573325320492        6.49203740332926        1.47846570764318     
   1.83758929611851        2.56940716413477        3.83850057659512     
   1.73459231286695       0.144894734008702        5.49250390514714     
   8.00628757090438        2.53935128494661        6.06120924922365     
   6.59187828817836        2.03179965478355        3.84202627757371     
   6.48625114579982        8.09530410675786        6.12457726759283     
   4.24682836328290        1.83708948647437        5.42492917916991     
   2.56688372747300        5.88801382383568        3.78637338381518     
   2.35143651775267        3.98973543024674        6.07760001251770     
  0.187149747636061        5.76846308698165        5.47338090385531     
   5.87880566961128        6.67582754103374        3.78556599831896     
   5.83866396341104        4.34117766981237        5.39553691038400     
   3.96750739662872        6.43034487581548        6.14801802617854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.960067546919     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.260322168362054      -6.139301482208809E-002  0.139164073126509     
 -0.506005258872205      -0.311805508840864       0.108539514889921     
  0.369610467994027      -7.087709390303773E-002  0.164759870332207     
  0.501562450762225       4.027488698447980E-002 -0.213649338960781     
 -0.237971378844126      -5.681476144031559E-002 -8.656732593184356E-002
 -0.628889165576954      -0.122219863897189      -8.818172825770498E-002
  0.334165077766456       0.337695172680250      -3.376454514344493E-002
 -0.232061635259319       0.162418058280831       8.694747278261543E-002
  0.210969727807449      -8.029964812184863E-002 -0.507957573725530     
  0.177384567024766       0.309532734074695       0.203088234696207     
 -3.687681064584633E-002 -0.215964418304046       9.557737819465721E-002
 -2.459391291935604E-002  3.353415087029509E-005 -6.394221850560441E-002
  0.158769236177970      -0.235375421444851       0.227782328593026     
  0.453987407643469       0.138192434412994       0.233351819567327     
  0.278272551804418       3.274781788592990E-002 -0.204930233421983     
 -8.120009278725375E-002  0.600953802669192      -0.112631279556924     
  9.470590261192442E-002  6.907764268003531E-002 -0.396729301801143     
 -0.129677081801932      -6.547790304246393E-002  0.348309480268578     
 -0.313506009231313       0.129843888163201      -3.035905526677312E-002
  0.384848048389442       0.251431394365333      -0.241680211282806     
 -0.302787719138576      -0.455964611334881      -0.335798966908316     
  0.185674912081367      -8.623490189651883E-002  0.215566038353004     
 -3.008978789520082E-002 -0.162815062803701      -0.628786728473389     
  0.265185983391389      -3.657759576975744E-002 -0.242272654182827     
  9.739454444318971E-002 -0.356113046733502      -4.557719408771557E-002
  0.317254929583766      -0.160006821108731      -0.321060228557311     
 -6.857628526340433E-002  0.570489197059555       0.134427604356701     
 -0.137299732436700       0.382804031076089       0.340424789009008     
 -0.116769098213080      -0.192191385682306       0.554313816520523     
  4.343088895499596E-002  0.209216334889688      -0.218427630550846     
  3.183816072279539E-003  0.132720562603338       0.257873272649822     
 -0.217984219360028      -0.407937349340719      -9.517188176720232E-002
 -0.256176527183937       2.368460187817888E-002 -0.268960548799670     
 -0.497123801456429      -0.196233140711883      -0.204695604337403     
  4.809790192115817E-002  0.318370510484202       0.621561693627536     
  2.473071143455361E-003  3.111476993434631E-002  0.377246731953056     
 -0.398178323628687      -0.205511229979953      -0.142825171898237     
  7.371449958642781E-002 -9.745629934512035E-002  0.521183923691677     
 -2.125945890556962E-002 -0.316980056962609      -4.726181018742922E-003
 -2.745669541291432E-002  0.127623097023206      -0.126090105046701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3518772109784       -3.83727795732962       0.754305868480533     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.45852961011766        3.06567453783619        4.00884702748107     
**************************************************
     Configuration num.    404
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.308814170492997E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15032953378934       0.251907652113795      -9.050651524340277E-002
  5.253047826457638E-002   8.08410815467560      -3.621870900933748E-002
 -3.633695075252499E-002 -4.154003303060561E-002   7.73063204036660     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165729334982142       0.294863584492252       6.312256134802156E-002
   4.33540468027942       0.326610694398280      -2.242908848099880E-002
  0.252604468868935        4.24907150387603       2.083311755141170E-002
   7.99492098721097        8.06052806252475        3.81858214784626     
   4.25057619170895        4.42224107583107       8.586511005314537E-003
   3.92631480568716        8.04270476911531        3.82501833724265     
   7.90057311874143        4.08968611319267        3.78457063629409     
   3.94717228922999        3.92717789577843        3.81930822765841     
   2.02759773477420        2.09091152816799        1.96828688603088     
   6.10702304110254        2.17989575600332        1.90953748493617     
   2.08072726485727        6.16631261221066        1.93236192570924     
   6.14417886097428        6.25213278244829        1.88708997968065     
   2.00734487558294        2.08275912574554        5.78792308800506     
   6.10080586643702        2.18117636197483        5.75941410799283     
   2.06216573136269        6.10709818182455        5.80837237317631     
   6.14227541114605        6.19565957476415        5.77166189756311     
   2.27883760782657        1.68999662038846       2.057308550840287E-002
   1.73747288351648        8.05428608375495        2.23655065496061     
  0.149248884043973        2.40545742450574        1.64087273997064     
   5.62492844353269        2.37568914260948      -1.578354269455277E-002
   6.56107334843959       0.356842012201636        1.68533905563580     
   3.95099635639213        1.77539338301754        2.22645073913225     
   1.59091617868610        6.38842759587535       5.340657534173256E-002
   2.38021335822503        4.26499146851894        1.59739073700781     
   8.02352362935666        6.00889827173620        2.24780175218274     
   6.38627764929484        5.81075474606505      -3.941005883996834E-002
   5.76158861813899        4.03108127311500        2.17936259960521     
   4.28173019776595        6.49882641288903        1.49533054384682     
   1.83564351208745        2.56124068697037        3.84818025100379     
   1.72809383657710       0.163189248549965        5.49245293914507     
   8.00657857275356        2.55801393653253        6.06369730318959     
   6.59144580111493        2.04225842374841        3.85500527085102     
   6.48626503968359        8.09196721886305        6.13790872457492     
   4.24356219632454        1.82372265542419        5.42877309797591     
   2.55890179934971        5.88237827639174        3.79925843489331     
   2.36236776785058        3.97912825308009        6.09000416087338     
  0.187665968810204        5.77922606541584        5.46886055397751     
   5.85900235747667        6.67270506540867        3.79494641105144     
   5.84175731637616        4.34103283030324        5.41025044708175     
   3.96170984907732        6.42365075548207        6.15967495219104     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.977232578385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.292899616791110      -8.164894369868339E-002  9.883120344388832E-002
 -0.497600916939853      -0.213802843208480       3.260163154965613E-002
  0.369756000104665      -0.116668215940200       9.165882204829441E-002
  0.518816892239614       3.252492678062238E-002 -0.175680880129831     
 -0.182852287009960      -0.119662833176823      -0.163166368804138     
 -0.656683036748074      -2.161417458588976E-003 -2.022429893594036E-002
  0.370880188734437       0.343952583862889       6.191506384923521E-002
 -0.200196779773765       4.617823993607143E-002  0.166670179857092     
  0.359296782849325      -6.965982239252097E-002 -0.520211167098723     
  0.140452350094376       0.283004988557268       0.120357703216261     
 -0.143897735493072      -0.203472153245599      -8.616213588894168E-002
  0.179409373692517      -3.586901748685781E-002 -0.210255648803379     
  0.213287392719484      -0.103961759082097       0.216826257964032     
  0.258871367071261       0.195354511562619       0.305428280574334     
  0.217089568837113       8.301711787993525E-002 -0.190577327879648     
 -0.110371473023339       0.445676073653899      -0.157482898282259     
  5.046362124634222E-002 -6.487867778058353E-003 -0.282183717504001     
 -0.101530229699100      -0.157870249799010       0.360718927166612     
 -0.293314348513954       0.172129023745777      -3.910646101533107E-002
  0.410544952493253       0.146547632030379      -0.241902147882089     
 -0.288116814562721      -0.502465231491259      -0.367684582889079     
  7.991091489144642E-002 -0.100577692300056       0.259022476288159     
  2.647640586591432E-002 -0.142516676098840      -0.471237571910348     
  0.220232681538428      -1.880215635497760E-002 -0.166375213334644     
  6.204277989991877E-002 -0.318539370099079      -5.382499839101886E-002
  0.188140745761242      -0.122450542137033       3.594582284212657E-002
 -7.092851754292011E-002  0.645817057190120       0.173564533943835     
 -0.267819935431621       0.366423409050193       0.264856887433169     
 -9.612956457231668E-002 -0.125626878395852       0.441907985294819     
  2.790263190725935E-002  3.251717495400479E-003 -0.216609433108972     
 -2.908153965416333E-003  7.869273322358464E-002  0.307587133429465     
 -0.217379988948720      -0.448882235868739      -0.204025529158853     
 -0.240934825102692       0.157307407245828      -0.265656067371138     
 -0.367234034771708      -0.162962850011359      -0.192452713644517     
  6.144355829141621E-002  0.365724948371146       0.553323895515896     
 -3.429147080952781E-002  0.109618885696160       0.331998346028396     
 -0.377870989027296      -0.266308381571793      -0.130294374794914     
  0.171649504725915      -0.105013969563525       0.524598686262271     
 -6.685394207429753E-002 -0.252786734116082      -8.231232983075797E-002
 -8.451805885959125E-007  0.180013098031480      -9.574199840356103E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1996966324306       -3.17006271300672       -1.02056981830693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.32122593681040        2.22807036964322        4.22825891177191     
**************************************************
     Configuration num.    405
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.308814170492997E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14733608635149       0.257251408709283      -8.941858890456458E-002
  5.248953927767322E-002   8.08282724272190      -2.922228075522679E-002
 -3.636342076664016E-002 -4.157029328189323E-002   7.73626349636373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.162025567764903       0.297594707853587       6.624947973369613E-002
   4.33518496021171       0.329191667940097      -1.855857609972405E-002
  0.252872687314487        4.25220815144638       2.774553861269725E-002
   7.99173445091026        8.06427872144853        3.82662193207993     
   4.24731149427127        4.42577434148820       1.274299580594709E-002
   3.92368163878743        8.04143036180410        3.82971600877420     
   7.89596660487741        4.09467634424724        3.78907327681585     
   3.94382545311141        3.93515267325734        3.82556716922267     
   2.02314493810940        2.09047029108833        1.97018837726391     
   6.10579589050494        2.18766265317106        1.91982742958994     
   2.08389139939153        6.16461581890017        1.94366857015555     
   6.13732931868847        6.25304767292379        1.89836216300634     
   2.00589305745881        2.07634207002795        5.79549715336964     
   6.10786595014527        2.18147355041727        5.76599524034382     
   2.06288496301207        6.10127684892557        5.81492017108055     
   6.14196145254178        6.20376851400714        5.77884138382998     
   2.28179796631653        1.69863610842382       1.484460975688364E-002
   1.73347529444298        8.05593634057676        2.24396063397605     
  0.141464100444351        2.39911329679672        1.64562734459606     
   5.62935378530600        2.39053279353670      -1.504205567210918E-002
   6.55144542361240       0.357085073005150        1.69272381957205     
   3.95638529236663        1.77836715579603        2.22228076236666     
   1.58394460174330        6.38311242733243       4.866820758651665E-002
   2.39166447309345        4.26624387318322        1.59911416044352     
   8.01882118642637        6.00558213568981        2.25558488031494     
   6.40245759681853        5.81809320794150      -5.264152666614744E-002
   5.76062921222279        4.04364796715563        2.18442485651769     
   4.28615619293553        6.51133275255674        1.51629414737351     
   1.83228298410566        2.55097320521945        3.86184036967465     
   1.72218535616426       0.181500718878031        5.48936390482943     
   8.00614979274842        2.57633547131032        6.07074078436906     
   6.58827035846065        2.04572247023157        3.86543070834338     
   6.48427825260593        8.08789480969874        6.14868438335235     
   4.23548305671171        1.80558909150751        5.42945994092795     
   2.55087810987015        5.88295242012573        3.81635430382530     
   2.37278649741036        3.97024491117340        6.10836322631308     
  0.183523919256064        5.78475168466393        5.46344020053634     
   5.84321139694879        6.66700535122435        3.81064693525016     
   5.84362976197080        4.33711721228089        5.42469553618301     
   3.95739662037348        6.41892908217382        6.17004329044270     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.013574800221     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300847517410715      -0.113495448472617       4.649839389777347E-002
 -0.462921551135126      -0.119139442950835      -5.021092085725657E-002
  0.350808121180885      -0.155858259854001      -9.260877332385968E-004
  0.525179566839418       1.470696640269844E-002 -0.130031858535704     
 -9.923670732183980E-002 -0.158330190652821      -0.257042999529661     
 -0.656858329273205       9.616217941911015E-002  5.964579359086813E-002
  0.371916585795139       0.339217375254369       0.175642854275140     
 -0.158288759805246      -6.084142286415846E-002  0.268539147997950     
  0.451024993414061      -6.094955905788678E-002 -0.462090289019196     
  9.173280882818682E-002  0.240402944749078       1.696256942887464E-002
 -0.237359194715932      -0.152848911651158      -0.227363779208331     
  0.350632149487655      -5.367780364311275E-002 -0.276224973588734     
  0.270884156411288       6.305097959125312E-002  0.194996280518247     
 -1.872035858770512E-003  0.235134182691195       0.324557390153718     
  0.116486905869234       0.124575676349146      -0.164888285789688     
 -0.135547968822972       0.215970470502593      -0.182595666099031     
  4.353760659234080E-003 -8.692002292572049E-002 -0.127801070685998     
 -8.104487874307362E-002 -0.224912844968690       0.312403960306777     
 -0.220533158170971       0.183316928403474      -3.036514242031543E-002
  0.399820365971734       3.396605680079136E-002 -0.191718666157085     
 -0.268471202746207      -0.437337401690652      -0.377370959150708     
 -1.419028411434221E-002 -7.845625970721491E-002  0.262502435297521     
  8.407347950362844E-002 -9.622756816334511E-002 -0.280995062097930     
  0.157341115802315      -5.813043109736748E-003 -5.763570587875315E-002
  5.185832008649482E-002 -0.266648713284113      -7.317842999103163E-002
  3.497002930766779E-002 -7.435153581644117E-002  0.332239208250411     
 -6.565549056735447E-002  0.584858142787338       0.186502187967989     
 -0.382714790512835       0.316551362246089       0.168353654209931     
 -7.418396339668873E-002 -3.994777420425948E-002  0.245098419690231     
 -1.501418512871487E-002 -0.222091833486219      -0.189481362772672     
  4.092952176431407E-003  5.574398167293116E-003  0.325462790802222     
 -0.193684672449404      -0.451651532885323      -0.289317099385971     
 -0.196784136682811       0.311908364296584      -0.226851624400347     
 -0.167544233076077      -8.331980504921034E-002 -0.131715022289307     
  6.996521248355136E-002  0.343578173504440       0.428495448932309     
 -6.353072304903797E-002  0.158497158571390       0.258615778857038     
 -0.291207147771421      -0.296993468099705      -0.106971168489887     
  0.251557503658903      -0.102991241550989       0.445430887894713     
 -0.118000770929573      -0.160973378667909      -0.156080036880692     
  1.980512151404027E-002  0.216604653477801      -4.804395237022992E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9363275081332       -3.28176576516375       -2.86852282633360     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0003140545787        1.02396818096188        4.23504749310649     
**************************************************
     Configuration num.    406
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.308814170492997E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05137521211121       0.165900825503399      -0.106776284659886     
  5.193960420870728E-002   8.03807293828854       2.651727028262530E-002
 -3.669982166247889E-002 -4.195486337059886E-002   7.80783228499621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154408548311968       0.306021038312114       1.044779205400892E-002
   4.29405438305174       0.256737859305377      -6.111741258335488E-003
  0.247722240171184        4.19465188969981       1.491357025942596E-002
   7.93787935602730        7.94102786475927        3.82467339911416     
   4.15829947377616        4.32150163682566        7.75375173799741     
   3.77569857363559        7.96108068080853        3.96889862282637     
   7.85515971146965        4.01311208830249        3.90823641214278     
   3.84669813563339        3.88436476051700        3.93072980807499     
   2.02539186542933        2.09884718845269        1.96859433116217     
   6.06085749984796        2.17165297601703        1.94196114434817     
   2.00729487135075        6.10553827475989        1.97841205449988     
   6.04165107956473        6.16043735968460        1.95107020412111     
   1.96155413341054        2.06980994293042        5.90997456759401     
   6.01710390411485        2.11865682313887        5.78214927219442     
   1.97493204949182        6.10797140226379        5.91531297874260     
   6.02529000315035        6.19655837410992        5.82676514257396     
   2.26544265572119        1.73556164515056      -3.017854530221339E-003
   1.72537398376905        8.00037195116782        2.34490342970026     
  0.144487043164069        2.40797954149361        1.69215794276797     
   5.60781251210003        2.33093991708283       4.494023151786492E-003
   6.43430066792352       0.272742730558526        1.61159983539081     
   3.89605784289055        1.76504131042383        2.24725118881988     
   1.61767544287592        6.43065711153421       4.455929852160707E-002
   2.33548468058976        4.23808941247452        1.58002358543619     
   7.92003166735079        5.84803326372766        2.30945978504722     
   6.30868880280143        5.76146331987707      -5.684726398628923E-002
   5.63249129455537        4.02716663463707        2.29508189207539     
   4.18435354807622        6.49521292816561        1.56959954919506     
   1.78971941113124        2.51553096869862        3.96142971473923     
   1.65248603268863       0.162204746203494        5.52035971445100     
   7.89968893269386        2.51035067662563        6.16907920425300     
   6.51642256439286        1.95199258382177        3.85296157472200     
   6.30552579567341        8.11715427085136        6.28666255940922     
   4.16311833108618        1.79232765160129        5.38421934235631     
   2.28848811023207        5.78248543349448        3.93468243876725     
   2.29421337261378        3.97913679254623        6.26147735173737     
  5.668798104534957E-002   5.82202368136153        5.60181670892951     
   5.78184524604783        6.63530719650231        3.88068777808286     
   5.65944413148258        4.22556791829737        5.44626111960000     
   3.89794514538168        6.41351238720954        6.17827852427237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.972058370477     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.214019966282249      -7.454638991767955E-002  0.462527861141736     
 -0.337898986553504       0.253442643310961       0.254304915941475     
  3.533822354200546E-002  0.329430739794648       0.646585482200989     
 -2.205448638079818E-002  0.185376111858714      -0.157024289127268     
  0.105807148954471      -0.204988843213276       0.592729118937290     
 -6.119446644504815E-002  0.231808902656212      -0.573415385273414     
 -4.855057336435434E-002  0.463155753780309      -0.436963213399173     
  4.587496976717069E-002  9.917468895158688E-002 -0.456669717005297     
  6.999806710730051E-002 -3.458583068459049E-002  3.790300199730876E-002
 -0.284040548228323      -0.244985352231516      -0.173081794046952     
  8.915447543688641E-002 -9.292710771565464E-002 -8.132408644989360E-002
  0.191273012821300      -0.106833949457473      -0.266813853419335     
  0.427546668994967      -7.827215666123502E-003 -0.478446277900101     
 -0.115646913684924       0.211427056218761       0.355255875083053     
  4.569628825141105E-002 -0.112771189244814      -0.244900028203334     
 -6.707989415214903E-002 -0.410090290852699       0.100489257541195     
  4.924364349755073E-002 -0.342068081898851      -5.539504058594297E-002
 -0.131524288987045      -0.103155681763171       3.719924264811748E-002
 -0.221889690621018       9.435831113471133E-002 -0.199122026501389     
  1.016034003874165E-002  0.556741598081718      -0.327521249110653     
 -1.700181052662313E-002  2.997233218167054E-003 -8.576475644932791E-002
  7.289839950017080E-002 -0.157384513122003       0.307659886311237     
 -5.413391095206232E-002 -0.329871638463035       0.146436493629990     
  0.105723779549171      -1.499527604198268E-002  2.886399246921758E-002
 -8.237626103479113E-002  3.128293048157744E-002 -0.274939257835789     
 -6.313981690808249E-002 -9.900375065146004E-002  0.157030164999169     
  0.250158178027797       0.260139527433998      -0.235816045860816     
 -0.186599504287691      -0.153817638927223       0.320317496124288     
 -7.517108679419102E-002 -0.140099734704296       5.023519751953459E-002
  6.916504198790556E-002  0.233588025562321       7.464875929118922E-002
 -8.229419562694078E-002 -5.292533769738593E-002 -0.118418714437503     
  0.121045326028876      -0.287156797147432       8.744212957152891E-002
  5.031491544512991E-002 -0.448346023771418      -0.526164717301975     
 -0.275077422523209       5.344673741563380E-002  0.413813914014381     
  0.418162458611798       0.280670912284864      -2.387461854929251E-002
 -0.242883616413339      -4.570129380018009E-002 -0.167323110200101     
  0.151253483152494      -0.361654183675474      -2.288760474849792E-003
 -7.824303709105064E-002  1.416689424294978E-002  0.441896619524323     
  0.443775943011262       0.440669555190043       0.405226660819434     
 -5.274661500591820E-002  5.631821341490898E-002 -2.614177740792673E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.46045420485575       -1.81780478092198       -3.01359345313376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.19601523971483       -7.10876952706725        3.69591187455500     
**************************************************
     Configuration num.    407
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.322794157711981E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04985649018148       0.160217910457663      -0.105160660388934     
  5.195567640356814E-002   8.03801145885981       2.298707722954852E-002
 -3.670521926962018E-002 -4.196103386030893E-002   7.80898061786403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154312679281793       0.303846915737204       5.775202527373514E-003
   4.29308004414678       0.253475047186358      -5.627946018022962E-003
  0.243702375999986        4.19272426789151       1.129340843562023E-002
   7.93620424102915        7.93937646138029        3.82060116814435     
   4.15642268270138        4.31699000277303        7.75384169093362     
   3.77413557080995        7.96199789488071        3.97211496935991     
   7.85616035415125        4.01175644004706        3.91161655239052     
   3.84552494556174        3.88091271776331        3.92909398464641     
   2.02269877705457        2.09575937774463        1.96638104995253     
   6.05971029539561        2.16566741276941        1.94355133879001     
   2.00648241610933        6.10668861737523        1.98107617466382     
   6.03952833949234        6.15507690602243        1.95690544831320     
   1.95597357909376        2.07359183406946        5.90230351842915     
   6.01694419265211        2.11393803287998        5.77813798177431     
   1.97141263043286        6.10508235421876        5.90615986834151     
   6.02641836355760        6.20085260474196        5.82452595162473     
   2.26438248017677        1.73497659043225      -9.434497785743229E-003
   1.73051653175472        8.00231415891366        2.34492083939418     
  0.138786926282774        2.40747363892338        1.68304477522139     
   5.60871544351114        2.33893269445550       4.818291121764825E-003
   6.42525511647397       0.266524895744046        1.62145067633639     
   3.89188942112768        1.77204525874037        2.24144879006608     
   1.61199242827331        6.43577807267775       4.428600510462085E-002
   2.33754119571488        4.25730088063788        1.58641412100182     
   7.92230297575659        5.85421019642074        2.32493477084999     
   6.27805774087641        5.71545752440387        7.73949016796336     
   5.62158625126979        4.02153398818344        2.27923176022933     
   4.19288201892311        6.48312252412610        1.56142664112505     
   1.77164034720150        2.51344023657869        3.96620951178476     
   1.64801284453053       0.170518996103688        5.53995607372290     
   7.89693599232786        2.50907675121415        6.18496374496677     
   6.52194651017144        1.93728150027062        3.84625205025349     
   6.29836788006688        8.11077740874058        6.28220900461101     
   4.15949862017331        1.79037779147735        5.36899293952852     
   2.29824926571086        5.76817612963074        3.93493253569663     
   2.29723878571046        3.98563023433383        6.26411245446481     
  4.415910992147384E-002   5.82974307997257        5.58792896631697     
   5.76442755922200        6.62305343268119        3.88356598914604     
   5.66519394886828        4.21401751350149        5.44678826333157     
   3.88977165415104        6.40184233988179        6.19666235963726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.936952649245     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.203438926213938      -5.522998785825423E-002  0.482946601986542     
 -0.370259299671456       0.250457002216708       0.293590924260692     
  3.846712747239125E-002  0.374722179351662       0.681620942498692     
 -2.772437376467978E-002  0.168738598517530      -0.157548480049100     
  0.152309188972720      -0.156496118541064       0.608111726918180     
 -5.575236265836440E-002  0.193127416325683      -0.622887258326445     
 -0.122002997721020       0.480360092356051      -0.447830896892457     
  9.809267664377344E-002  0.127618324650074      -0.464104473668182     
  1.275682180867601E-002  2.412560074325318E-002 -8.399717082950269E-003
 -0.308114982010516      -0.193881825585130      -0.268513695827323     
  9.668174499271871E-002 -3.280698421814195E-002 -0.148118870286021     
  0.229703260223720      -0.126986699828371      -0.353358897873328     
  0.444086637998142       1.934541663454726E-002 -0.268405858099788     
 -0.140700592283491       0.259500079028913       0.395504311107750     
  1.747398514779050E-002 -9.654064297288352E-002 -6.410331548956633E-002
 -0.157192409027794      -0.606922378851435       0.123564525445718     
  6.818321074647776E-002 -0.298708654926587      -1.497855911674015E-002
 -0.128611795459691      -0.105588964744264       8.210505600078155E-002
 -0.139490274416914       9.353885994549316E-002 -0.159269475914541     
 -8.053804083012678E-003  0.403061343472956      -0.341949726493849     
  8.400351986332535E-003 -1.444172257092130E-002 -0.152453498620856     
  7.769748616962686E-002 -0.209066133771859       0.364061333104268     
 -6.567774525661163E-002 -0.362652035631699       0.115642279763470     
  5.801633276158129E-002 -0.274794701584100      -9.120020127001411E-003
 -0.149405103100660      -5.839632552295996E-003 -0.313294342636774     
 -5.520362428003598E-002 -5.562174281409121E-002  0.245241704067684     
  0.323856501454661       0.288169487713215      -0.125266288026414     
 -0.277760109339015      -6.935673073695135E-002  0.330126148861540     
  1.546731229477430E-002 -0.146885295850382      -3.374820222481133E-002
  6.360877264079984E-002  0.105960690196024      -7.769502488870354E-002
 -0.108560588569412      -0.110131137357215      -0.257584569219085     
  9.862256968204555E-002 -0.193826651097649       0.173472841369635     
  5.451855281510237E-002 -0.334708273823090      -0.507857530420024     
 -0.220855214054071       6.563449619515602E-002  0.479841929904730     
  0.361624881918009       0.404134655610649      -1.361723788850341E-002
 -0.329497563352931      -0.138540895497178      -0.230622595751765     
  0.310808547412483      -0.359744857488071       1.633561138228595E-002
 -5.422182803429645E-002  6.405627450526641E-002  0.460894571905506     
  0.410113077967152       0.480821639186561       0.336884735477530     
  1.075454941291602E-002  0.129568037973282      -0.151038283114834     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.42009327774562      -0.478365330573770       -2.06777451234181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.10259169084316       -5.78200714243057        3.10527717169560     
**************************************************
     Configuration num.    408
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.322794157711981E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04887739770376       0.153943547602010      -0.103513061894011     
  5.196607922951535E-002   8.03783500016351       2.051240921075969E-002
 -3.671078332537205E-002 -4.196739463236404E-002   7.81016436242274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154064824496829       0.301272730220115       1.712583242711452E-003
   4.29196040913869       0.250139780081623      -4.784665876456860E-003
  0.239299288150885        4.19127793919646       9.395245470955802E-003
   7.93537391072819        7.93729494876767        3.81750135981786     
   4.15517291551483        4.31192246777606        7.75539647829439     
   3.77244590187806        7.96252980356759        3.97456083512307     
   7.85734714276080        4.01068388593254        3.91473443154434     
   3.84468709253224        3.87712594458594        3.92709331565678     
   2.02083000554186        2.09229125749581        1.96425485822678     
   6.05712457767567        2.15871284273117        1.94355993131457     
   2.00686652347269        6.10659280817781        1.98377912415239     
   6.03988490255911        6.14848882195434        1.96211858663187     
   1.95243745373353        2.07703175455699        5.89352309630547     
   6.01661925659541        2.10980273907365        5.77629454609207     
   1.96811313321086        6.10133606998415        5.89809138434436     
   6.02822670963095        6.20258668271835        5.82332908411683     
   2.26410374069309        1.72877942940836      -1.897142393966793E-002
   1.73452314643394        8.00143557007281        2.34731661296745     
  0.133658499273472        2.40986376782862        1.67316754877679     
   5.61024567778938        2.35146294826464       1.375994324107010E-003
   6.41851309878908       0.259403280465227        1.62995444915269     
   3.88745065363172        1.77404066628551        2.24202674236040     
   1.60553338582543        6.43613712274853       4.690560327009496E-002
   2.34152153837694        4.27260547583850        1.59204096555092     
   7.92113602674077        5.86014225513537        2.33730778610316     
   6.28354125438662        5.71021201350674        7.73318839646110     
   5.61636256420497        4.01961993257010        2.26346535311326     
   4.19789426316073        6.47023020698797        1.55776419752166     
   1.75307917353194        2.50769345030042        3.97179659758018     
   1.64480820794554       0.179110115164959        5.55939056165431     
   7.89147824076688        2.50421179690428        6.19812460305049     
   6.53006223611574        1.91850069564949        3.83975490325605     
   6.29182173035633        8.10052927355712        6.27219201488139     
   4.15270904422864        1.79010114380321        5.36123243066602     
   2.31446229130647        5.75948998989852        3.93714794609152     
   2.29476098747707        3.99140786424281        6.26340417101014     
  3.419153787603330E-002   5.83041953658476        5.57521739063386     
   5.74761403324503        6.61031452795795        3.89235249299232     
   5.67559399974958        4.20935930394982        5.45245279465423     
   3.88228937652747        6.39124286556131        6.21554143309330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.922052576920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.196759845978875      -4.286422456258112E-002  0.473335299049167     
 -0.388641360426599       0.215963832643870       0.298236271427033     
  2.668980403842837E-002  0.407569459069918       0.674765796712775     
 -4.196246319889320E-002  0.154864389065583      -0.120292910143067     
  0.178211061951325      -8.776594064447765E-002  0.588447543129229     
 -2.371231881351365E-002  0.146936240499755      -0.627700315689845     
 -0.200785760155299       0.468480763810196      -0.448031717341774     
  0.177242442924320       0.154106131486435      -0.439640909666888     
 -7.124764992011942E-002  5.959019355435348E-002 -5.752981867955436E-002
 -0.291639323435772      -0.124416444621204      -0.328243724372985     
  0.107744062361337       2.964850383431562E-002 -0.190144007187631     
  0.175151316549263      -0.112908798343756      -0.402377879539018     
  0.439142930879523       2.235744307815499E-002 -4.675749717214948E-002
 -0.167529055097215       0.290691492589290       0.405473747083293     
  1.681541571546985E-002 -7.783904465579292E-002  0.124427644148908     
 -0.233603342517237      -0.786588770196069       0.167245228895262     
  8.597883914875619E-002 -0.231722766367604       8.765785208107835E-002
 -0.125528432559832      -7.645389515780517E-002  9.776917377675451E-002
 -4.870701913821787E-002  5.929716851750216E-002 -0.115582031927075     
 -2.868070728512116E-002  0.212862366239426      -0.292070732074003     
  4.152191547469175E-003 -1.531977462773003E-002 -0.220672651283156     
  9.888916573627456E-002 -0.212239827977743       0.366248205750971     
 -8.399064321119014E-002 -0.363659693120698       7.299619279243771E-002
  1.675380486999288E-002 -0.511470048213449      -1.681113268474730E-002
 -0.129796940674871      -5.028646581184333E-002 -0.317425652182794     
 -5.190881758109942E-002  5.096605202161412E-004  0.290268330632662     
  0.350060076776395       0.244307103385848      -3.720225958236682E-003
 -0.306731996263429       1.672186629713545E-002  0.317615145538007     
  0.105577558959127      -0.125626570073850      -0.156990548400056     
  4.139482688874865E-002 -4.195682578051999E-002 -0.223134829135880     
 -8.570963251598603E-002 -0.149995378260850      -0.355919475958496     
  3.161970213987286E-002 -5.987754025399289E-002  0.234943456674757     
  6.961349500306034E-002 -0.193037476922842      -0.425115004376635     
 -0.146857341540877       9.173554142830959E-002  0.502590813647496     
  0.277926802801602       0.472372109782812      -4.682981453803819E-002
 -0.361196723070303      -0.217192965275937      -0.260791164250511     
  0.447845239144210      -0.319304723519470       2.719149950040720E-002
 -2.211648175445174E-002  9.977528540369354E-002  0.380524181601241     
  0.326889262472329       0.447895065153088       0.219055776200873     
  5.403195748037434E-002  0.187602327017492      -0.235799090646889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.90350846768412       0.847088158534525       -1.85796608139479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.73264045252295       -4.55087842118846        2.52727872115307     
**************************************************
     Configuration num.    409
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.322794157711981E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05691906942766       4.724997511278531E-002 -3.478987020368825E-002
  5.303523802703219E-002   8.08834604643241      -0.138523336463289     
 -3.644648726788934E-002 -4.166525406387589E-002   7.75393577065729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.481210971641420E-002  0.156318469976900       2.472511528939757E-003
   4.13119806621836       0.209896325860298      -1.484444475181228E-002
  0.194124262648767        4.20755770197022      -4.066515958417784E-002
   7.94623421146510        7.99305518976316        3.82323427206940     
   4.08481895165697        4.30580096630140        7.66148584966582     
   3.85819233941382        7.95755665880293        3.71694220099324     
   7.80357918705986        3.99439883240323        3.78192454614177     
   3.84185887318239        3.87622184069085        3.83624709860916     
   1.97499261455644        2.08176976199478        1.98632911456021     
   5.97679275994977        2.12821922894215        1.88550377732630     
   1.96266693629321        6.11606373203775        1.86707402477637     
   6.03723606382245        6.15907659625385        1.78918434507508     
   1.92952171890378        2.05267329173175        5.83443757962189     
   5.96821948974907        2.08895762128519        5.80991552497403     
   1.95961312752033        6.11147947302766        5.72530718584179     
   6.01435469896115        6.11152817416606        5.67379526221411     
   2.15721688382929        1.64727612206564       7.396402928546326E-002
   1.69610054467804        8.02291752380886        2.22997765493893     
  7.566345930513910E-002   2.44714763053514        1.66060923022715     
   5.50160415753016        2.27816535807100        7.67726576199079     
   6.28639417266264       0.224177668654978        1.55513320785171     
   3.88364133521039        1.75400230336333        2.30934734204762     
   1.56493372096350        6.34793052474475      -7.552667581615524E-002
   2.30360229946597        4.22238102045687        1.50099750837849     
   7.91478873111701        5.81474909407982        2.18160183828865     
   6.26027996605224        5.61400271745547        7.58082724307654     
   5.63732983553286        4.02741913890961        2.12822644479788     
   4.15270536820787        6.51976281097156        1.45716135205977     
   1.66279590305628        2.58624412545137        3.87123157081422     
   1.73100716297447       0.160659139373349        5.56465193211734     
   7.86551416617095        2.31382312181749        6.10443596130161     
   6.37987993402342        1.85896530373850        3.87569018174516     
   6.29003561917172        8.02244109652099        5.93026103584180     
   4.07179156153403        1.85493036486856        5.44646895246075     
   2.46873510264149        5.87278505386112        3.80837687480459     
   2.12692729873421        3.96555457853049        6.06580435381078     
  8.871036272742905E-002   5.89841154729422        5.40512671784417     
   5.81474363334638        6.56061473877976        3.72572932624257     
   5.74422651584792        4.20075792779301        5.39056281042170     
   3.84386749733892        6.38679728388390        6.01252089307027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.955363531022     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.368721006069247       0.712734743127894       0.246414097550284     
  0.160705120640313       0.284591487370042      -0.103581277731400     
 -3.834458296083670E-002 -0.398262385504294      -1.195989635915712E-002
 -0.551831914350000       0.224495336235547      -0.411648933330797     
  0.154189031158546      -0.151172677291216      -1.595094337781290E-002
  0.155291585794295       0.433762532240010       0.323798333075397     
 -0.287258185213899      -8.499258027323307E-002  0.196187450087564     
  0.261080013368694      -0.133617694307497       8.071414370244818E-003
 -0.443814001888999      -1.851547130115976E-002 -0.298801535667899     
  0.168249742907352      -0.374101011313477      -1.412633683334908E-002
  0.307740666419299      -5.438121821524168E-002  0.229508780979637     
  0.113327096324098      -1.190807972458554E-002  9.210556725844220E-002
  0.124904600170458       0.319146233759621      -0.122788568842395     
 -1.425979178961036E-002 -0.153759508152657      -0.686305788975127     
  0.342431337655768      -0.158627352909070      -0.100005087526894     
 -8.751339059250761E-002  4.842768902511689E-003 -7.935578300232755E-002
  0.206950931246527      -9.001916502401493E-002 -0.238038134524229     
 -6.461538237885321E-002 -0.174795162369709      -0.154863964281316     
 -0.165508933233615      -1.834735664512534E-002 -0.132085054757124     
 -0.152593025278333       0.250980112494372       0.536450564103224     
  0.205854470069452      -0.110552844076760      -3.970642461668497E-002
 -0.359599848399331       3.761118988645773E-002 -9.565496687942393E-002
  0.110472087810088       8.692499398758975E-002  3.899453218820361E-002
  0.132112930630490       0.207786829155074       0.211617223265120     
  6.060718627274574E-002  0.112648132276997      -0.282635142840629     
 -0.108805430586187       0.458983792481585       0.667790861557644     
 -5.526933272386058E-002 -8.392005181458841E-002  0.202244160403409     
 -0.132326826166588      -0.219684220899026       3.984468685692893E-002
  0.445983728536553      -0.533238709192142      -0.191718288009753     
 -0.237285808301295      -0.205306678287069      -0.274433722596038     
  0.240333589493456      -9.037024074136639E-003  0.310882010439052     
  0.192828391719602       2.675263161341034E-002 -0.336501005237758     
 -2.539771683500453E-003 -4.193992506028325E-002  0.525239687296969     
 -0.431119636361485      -0.176910914185716      -4.177778323902088E-002
 -0.279743188069599      -2.047727340997091E-002 -0.433627899163502     
  0.397758823855629       0.145635218098493       0.538301851836327     
 -0.165624107488947      -7.684530731564686E-002 -0.227493843220946     
 -0.111741541384978      -7.186922704178712E-002 -3.051265472333837E-002
 -0.146513994731197       0.204164874434050      -0.240443626621168     
  0.461619204381232      -0.124516040730310       0.411479787236795     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.24448388150565       -11.2255675537385       0.108113256069629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.42028532545134        7.03677124472282       0.185180964062995     
**************************************************
     Configuration num.    410
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.322794157711981E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05543686091625       4.835754608953283E-002 -3.381732995507170E-002
  5.303678762107062E-002   8.08918270484972      -0.137693961157165     
 -3.643169074066094E-002 -4.164833882423762E-002   7.75078783157322     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.538673917078906E-002  0.154478613451564       4.776166033438694E-003
   4.09004518381505       0.169713314568937        7.72913569319276     
  0.199828545594629        4.20789736445637      -4.313629179370246E-002
   7.94539915880714        7.99300692835478        3.82504604127562     
   4.08269729180207        4.30820633978640        7.65616820200096     
   3.85527868003959        7.95574745746023        3.71560167661666     
   7.79645772328576        3.99697441172802        3.78438903325755     
   3.83778843512497        3.87720698249964        3.84027108491322     
   1.97862589183875        2.08547374977150        1.98340709427930     
   5.96932101941974        2.13705401525364        1.88238523967176     
   1.96595953919141        6.11055194815326        1.86403438518403     
   6.03431751667143        6.15827143670704        1.78629138461287     
   1.93034911178973        2.05900352045365        5.82961298974061     
   5.95924526815916        2.08918250291746        5.80605026046139     
   1.96342977082054        6.11055005188607        5.72521992595609     
   6.01457867135067        6.11743169961734        5.67336439177717     
   2.16152770894453        1.64269446038550       8.365020500457929E-002
   1.69273224831035        8.03288410776816        2.22178157174795     
  7.750489613665042E-002   2.44389869263455        1.64902778638448     
   5.50313310169581        2.28454602214891        7.68698897223899     
   6.27070636296968       0.221298360837478        1.55271652434324     
   3.87107689737004        1.76937152996261        2.31177617682841     
   1.55692770365370        6.34692419679596      -8.433736093758881E-002
   2.29414778510567        4.22270037967995        1.50917161177174     
   7.91557102451989        5.79892554297352        2.18554988085652     
   6.26653564549744        5.60086016104116        7.58032255320586     
   5.61964345447724        4.02281216265984        2.13458916340679     
   4.15277513705365        6.51913071080554        1.45459722358956     
   1.63620072442401        2.59131768621867        3.87102285814856     
   1.74703057168855       0.177081935480895        5.58200944685745     
   7.85811751154296        2.31183162681642        6.09821161629843     
   6.36854269164591        1.86532455354210        3.86296180795375     
   6.28439264701297        8.01495378826814        5.93042142588884     
   4.07044633512822        1.83982472670828        5.43632507346529     
   2.47484706319733        5.88831099399530        3.81268165369780     
   2.12528584062325        3.97760945093069        6.06456745913659     
  8.615326854104956E-002   5.91367838584897        5.39664694293775     
   5.80045509071430        6.55545464467322        3.71888874881317     
   5.73206209053198        4.18874718876785        5.39864546441543     
   3.84294591582984        6.38311437309079        6.02754516579799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.910833061513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.385343338055883       0.785882662495250       0.293216924729569     
  0.159136860644792       0.286928748697938      -1.779754648211709E-002
 -0.121368375579979      -0.481772299851386       5.678389886557343E-002
 -0.518114175748384       0.291820682405308      -0.445542416080054     
  0.205886466558517      -0.146442302903910       5.434761743929692E-002
  0.192399669566829       0.516350029757652       0.241831146280170     
 -0.337926809325455      -0.113038921230763       0.144880726332175     
  0.274257096136791      -0.140438932786295      -6.360211492771507E-002
 -0.646125432720347       5.980256140109456E-003 -0.224273413749054     
  0.198398664349850      -0.547696076546940       2.044738232552743E-002
  0.231442725572233       0.138578089926045       0.252043828323444     
  0.156777525009230      -3.409430692084839E-002  8.856189036437946E-002
  7.930615669101998E-002  0.352051808360838      -3.745033534949850E-002
  8.338615100417004E-002 -0.146672368631470      -0.624993111839255     
  0.249167274709781      -8.560226061141347E-002 -0.116943538698881     
 -0.155317330250137      -0.259924437525658      -7.834589997287053E-002
  0.203168205186225      -4.695868488140920E-003 -0.406734678749951     
 -8.519173229132324E-002 -0.328195806225117      -0.109363879516474     
 -0.187407466843896      -1.064503343250113E-002 -0.126265417180031     
 -0.202476373913684       0.214693246539144       0.308659911414330     
  0.266932489950937      -6.606960734824534E-002 -4.539000439270975E-002
 -0.272051548498404      -2.924223043170461E-002 -3.922239284793626E-002
  0.154737361338814       7.143068706555440E-002  0.133449185668782     
  0.199822500650414       0.190827035419845       0.166066828446753     
  1.559706670578143E-002  0.234634597945777      -0.313026332962014     
 -0.160327477393800       0.540031682414371       0.644582316965729     
 -2.678071510838938E-002  4.118509994192908E-002  0.184389325858922     
 -0.194974335452725      -0.243170802163902       1.606811557017451E-003
  0.619527786532680      -0.588432508965504      -0.165144119370715     
 -0.331757580780786      -0.404825872557545      -0.402638096128729     
  0.251603843926334      -2.910654922987276E-002  0.305860344101452     
  0.232095767535353      -4.568420470748397E-002 -0.233549182848765     
  4.577868857460485E-003  0.105553057255127       0.500727970391201     
 -0.463055153454480      -9.082020994881841E-002  3.908235862449093E-002
 -0.296394518618263      -6.841776889285921E-002 -0.425487646646275     
  0.419466822280424       2.358909163330757E-002  0.505984728213926     
 -0.119667261991721      -8.989434804961731E-002 -0.240025389805470     
 -2.749788407143768E-002 -6.970108389073139E-002  6.799582223121330E-002
 -0.126952587917774       0.382000053650362      -0.250974707224303     
  0.495735208300192      -0.142096354709653       0.350767415990686     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.67717017287519       -8.93456802424770        1.24217278952097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.19326623340562        7.00834360340524       0.208981671949506     
**************************************************
     Configuration num.    411
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.322794157711981E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05356785706306       4.962318066575669E-002 -3.219383909588223E-002
  5.303444448995666E-002   8.08995531223255      -0.136119156584567     
 -3.641902281357206E-002 -4.163385697865512E-002   7.74809274899145     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.565615349291576E-002  0.153846580599653       7.416911000625754E-003
   4.08532141237474       0.172001960688270        7.71985735648471     
  0.205190228997786        4.20706145926507      -4.517057144560976E-002
   7.94294214018122        7.99340980887731        3.82736557318317     
   4.08060257608484        4.31033995335015        7.65188414359187     
   3.85209498400469        7.95463922339275        3.71577994449608     
   7.78858700593902        3.99921509390179        3.78815079378762     
   3.83413376987845        3.87842716518287        3.84504368653483     
   1.97979813307862        2.08942508189303        1.97936135653312     
   5.96308413440345        2.14345209737669        1.88049147099067     
   1.97031929083113        6.10658967121453        1.86351726832694     
   6.03169358201126        6.15778150936894        1.78569844887355     
   1.93166296128385        2.06733341806113        5.82565635432945     
   5.95100450091541        2.08846282848630        5.80033576272997     
   1.96831082523225        6.10991408704187        5.72493476113634     
   6.01345831340917        6.12222796998193        5.67442451936709     
   2.16932903652942        1.63856949316752       8.695938643026113E-002
   1.68937702779440        8.03622812473951        2.21386525157350     
  7.695491884730658E-002   2.43919662777105        1.63584800129010     
   5.53715217117966        2.33596090071397      -4.687392232938160E-002
   6.25823543435227       0.217928132975986        1.55052645487998     
   3.85325893644784        1.78416234607657        2.31662562269672     
   1.55208036287930        6.34738783055031      -9.008258560021186E-002
   2.28730401279246        4.22605751891161        1.51917000457607     
   7.91614503588144        5.78571067848553        2.18583103342860     
   6.27032528563185        5.59561444744769        7.59158570789916     
   5.60128994314099        4.01851385442034        2.14573923421007     
   4.15196144930939        6.51366435004266        1.45164668283036     
   1.61896194780593        2.58763455976234        3.86708823509053     
   1.75846623758716       0.188369455777406        5.59440660527465     
   7.85219856760062        2.30869487726327        6.09738145281988     
   6.35964458515596        1.87161302635388        3.84699556138471     
   6.27809711475879        8.00745014430637        5.93874405136276     
   4.06505799034041        1.82326603512262        5.42816130695126     
   2.47635191094999        5.90296415882653        3.81158785624686     
   2.12939838238671        3.98881731746952        6.07088848230469     
  8.503251634196425E-002   5.92957622092468        5.38510412952294     
   5.78530761735895        6.54917836268425        3.71395039016088     
   5.71857157099811        4.18345082988937        5.40323842001844     
   3.84825015899206        6.37728423474575        6.04896673881593     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.904623514296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.379933768026443       0.819275501353119       0.340663629058523     
  0.175493034631386       0.254378006483366       8.930473172561880E-002
 -0.186917557516621      -0.491191879214386       0.159336580654022     
 -0.453795908306724       0.328286094735447      -0.498349066052910     
  0.248204379921580      -0.119999891506292       0.179347367664561     
  0.187024249121194       0.581864360066083       0.139117781098712     
 -0.357946302539602      -0.128218529915996       5.373501700119083E-002
  0.261321825138964      -0.136561872260403      -0.177039063710586     
 -0.798713968448466       5.640171019973234E-003 -0.196154661453830     
  0.198066033002321      -0.665428686617167       5.188328709542980E-002
  0.151849548852893       0.280666454544523       0.210165338809604     
  0.166472000850381      -5.980065722850662E-002  8.303861979146886E-002
  4.329082217058484E-002  0.269100610575480       1.566975522862915E-002
  0.141833408355824      -0.132112509552047      -0.496036032591883     
  0.188304174599197       1.966526573603288E-004 -0.104137510878146     
 -0.201931441420668      -0.437953268936342      -1.330247202719338E-002
  0.164805068132291       9.195558269735242E-002 -0.500038744067333     
 -0.109107769933530      -0.386581046606304      -6.432667349718142E-002
 -0.174744790208764       1.119499494403680E-002 -0.115309342856617     
 -0.217649046725762       0.158721725218841      -2.018190299846165E-004
  0.295871320889593      -1.255766258429626E-002 -3.723761951474154E-002
 -0.122052200505233      -0.109585797808685       6.200973671793447E-003
  0.175526542558372       4.694360561536078E-002  0.161329143608077     
  0.230402202588523       0.123756817806064       0.113447755423353     
 -2.640855730013489E-002  0.297854892040640      -0.291398548166286     
 -0.159400559233472       0.549147070640885       0.474163607663728     
  2.587126919993128E-002  0.134677355398402       0.172756951659636     
 -0.244880538049751      -0.217103812855110      -1.407925222250254E-002
  0.662698096083837      -0.554862559561883      -5.656287229614524E-002
 -0.383559939586731      -0.513055548420051      -0.490702460900118     
  0.220918843169065      -2.860913299905764E-002  0.254061659349638     
  0.255201885605914      -0.104865199722321      -6.218543546196090E-002
  7.570978460430000E-003  0.245908891965784       0.426814793683130     
 -0.401313776336190       8.288693065959941E-004  0.112416870540720     
 -0.271694101468567      -0.125380033281528      -0.296441220423986     
  0.386165043842092      -8.442463175838370E-002  0.409042943203600     
 -9.054718630606882E-002 -0.140337837104931      -0.219296170326294     
  5.420850944012501E-002 -4.918533324042566E-002  0.174478659932327     
 -6.630610292051754E-002  0.456997533922089      -0.226833200867167     
  0.433867818346564      -0.152051895299787       0.217742956278624     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.70605834536545       -7.37127676234310        1.91648473601854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.87177693318392        7.02440488205997      -5.853469432720137E-002
**************************************************
     Configuration num.    412
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.382430215163551E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05103361534520       5.110748510264160E-002 -3.074227118741193E-002
  5.303223671289807E-002   8.09076050128439      -0.134528131023169     
 -3.640545213068112E-002 -4.161834311180793E-002   7.74520560646038     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.575161667596030E-002  0.154955659703537       1.083928016286623E-002
   4.08079501643317       0.175381995244138        7.71030938776384     
  0.210309204748060        4.20474244355796      -4.694733104574208E-002
   7.93928686225213        7.99445420144089        3.82883317081592     
   4.07879245692582        4.31200735192629        7.64721730874011     
   3.84821455970533        7.95434538561990        3.71554837929991     
   7.77930248600361        4.00122012486744        3.79215585286894     
   3.83081856941155        3.87945686062558        3.84956047124192     
   1.97729547079594        2.09319579975270        1.97367892370776     
   5.95712413256822        2.14684109800203        1.87858714395260     
   1.97495380681072        6.10473487923689        1.86409904920910     
   6.02800150155890        6.15777450777240        1.78563614393579     
   1.93276874898032        2.07644687226783        5.82139939343887     
   5.94330237287294        2.08789989641973        5.79228423259078     
   1.97333708060632        6.11007578250373        5.72355617654460     
   6.01096497255906        6.12492415385921        5.67525359713419     
   2.17867012731229        1.63754443085337       8.539790833817454E-002
   1.68382062315537        8.03358322238457        2.20555597506483     
  7.384908475221702E-002   2.43503195690884        1.62127129214638     
   5.53159461129468        2.34933530694851      -2.978311306259444E-002
   6.24803150945372       0.216109754966286        1.54683994571491     
   3.83237358421197        1.79833664714915        2.32132029005729     
   1.55118034625339        6.35036365938394      -9.358743190162767E-002
   2.28423679918741        4.23132701897089        1.52934304091799     
   7.91675298192396        5.77610686435964        2.18233848857568     
   6.27278362101624        5.59911142754490        7.60877062813834     
   5.58341900601113        4.01558228898597        2.15714304819525     
   4.14821165661860        6.50553825973305        1.44759640263122     
   1.61127063977155        2.57612031246773        3.86079225653200     
   1.76313242074988       0.193507761458734        5.59911544590346     
   7.84847923105264        2.30317604202964        6.10108828654627     
   6.35412335054385        1.87585962986993        3.83018798944701     
   6.27090499214449        8.00170590292575        5.95065047581430     
   4.05489244616170        1.80719330273552        5.42161720784274     
   2.47227937075981        5.91529809623469        3.80607156524132     
   2.13927995721481        3.99808013865077        6.08135658067150     
  8.505163373704751E-002   5.94472190062324        5.37017914765901     
   5.77022743320560        6.54311208859702        3.71097097713521     
   5.70401872237072        4.18556924434324        5.40344784559505     
   3.85773518875021        6.37145401729836        6.07457301488018     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.925590184161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.367703281620998       0.807577980829174       0.368880997353225     
  0.202732666152471       0.196405548483584       0.203574879127277     
 -0.242929071031081      -0.436873704773932       0.279652935009241     
 -0.375497839162448       0.339140062605034      -0.551962010457975     
  0.273090083906325      -7.487030098846852E-002  0.343962448433500     
  0.155263436045506       0.633345142217227       3.268290621576894E-002
 -0.327484411875967      -0.125545143491585      -7.747171273205959E-002
  0.211242836607025      -0.123884649210831      -0.321934993041511     
 -0.884800046522643      -1.743692303452173E-003 -0.180600957199659     
  0.174456584670777      -0.701052153471423       7.838337552623473E-002
  7.260150877197542E-002  0.365982501230873       0.122582603418023     
  0.164848589664453      -8.022131207950432E-002  9.219723725456232E-002
  1.541814978480706E-002  7.950744940657679E-002  4.681228740474770E-002
  0.164294132543713      -0.137012383200946      -0.321183797262016     
  0.155373899732916       8.882501818521116E-002 -6.650120473433119E-002
 -0.231582851098684      -0.489725078032818       8.569161407652166E-002
  9.953544164538712E-002  0.178574549299357      -0.552816500560253     
 -0.121946555329618      -0.367587249757276      -2.724044465523645E-002
 -0.144229665940929       3.503792376649968E-002 -8.962837240770873E-002
 -0.206613932761388       8.498971987280084E-002 -0.331024880384032     
  0.299166206674993       3.098977816005673E-002 -1.259002012609714E-002
  7.231761129553237E-002 -0.205498041149746       4.498236446257416E-002
  0.169393277810803       1.177832899365830E-002  0.141100987938895     
  0.226298240416604       3.964222840797044E-002  5.634552740595251E-002
 -7.958508098715240E-002  0.316132408098546      -0.229121226629771     
 -0.123115782741653       0.493832855790639       0.212452173559203     
  9.892243892670699E-002  0.179788291290228       0.175588341466996     
 -0.263692210720978      -0.153467440856168      -3.700211206252227E-003
  0.587152682185985      -0.443247715835345       9.087450408312213E-002
 -0.394158720547807      -0.523998613253944      -0.531347546855916     
  0.155043984799847       2.290914361777720E-003  0.165675326370544     
  0.258586286283633      -0.138137809711944       0.138731711469672     
  9.632901851705180E-003  0.350801447070305       0.326210076996062     
 -0.256489822791650       9.799171336985767E-002  0.170502942796015     
 -0.205054650305249      -0.186249890162658      -9.256079586312958E-002
  0.302976696937134      -0.171383374156716       0.267057067344853     
 -7.922390876211928E-002 -0.226169082265875      -0.164678943025791     
  0.128053375694081      -1.946484316473363E-002  0.260883647083840     
  3.110829073712029E-002  0.433179531281527      -0.178766530094431     
  0.302286845547564      -0.156612008354656       1.918106695412655E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.71896517861582       -6.08602962848145        3.08662191654593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.42432917298025        6.93360212220309      -0.470443576978083     
**************************************************
     Configuration num.    413
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.382430215163551E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04869468289833       5.256579198762315E-002 -2.981755009870556E-002
  5.303417742594842E-002   8.09237769274928      -0.132698995220142     
 -3.639397823383177E-002 -4.160522626946329E-002   7.74276455203020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.536656937468885E-002  0.157875205664988       1.466437911666681E-002
   4.07652697324284       0.179625429508035        7.70095634951721     
  0.215426561645078        4.20204094260288      -4.805127263109045E-002
   7.93509194003872        7.99591442413855        3.82930709811763     
   4.07757192787471        4.31368788978138        7.64355420912156     
   3.84484163041474        7.95558185224837        3.71577727937070     
   7.77005213555112        4.00323739044676        3.79608775757894     
   3.82748967444659        3.88079229104053        3.85378977398415     
   1.97104200048222        2.09612006650033        1.96728756097842     
   5.95227412956332        2.14763383268220        1.87726212060274     
   1.97999063604562        6.10544338298917        1.86536792632749     
   6.02490317518588        6.15836922547858        1.78650963352249     
   1.93466604608089        2.08550469338299        5.81763602913703     
   5.93750963553231        2.08721514556634        5.78307290964669     
   1.97876392324554        6.11030003683427        5.72154024210218     
   6.00744164810427        6.12569987160671        5.67588524078675     
   2.19013789035008        1.64055134645581       7.944634327725562E-002
   1.67765862969293        8.02713314979475        2.19762032039074     
  6.882712462885562E-002   2.43169269372791        1.60580680816597     
   5.52279997642770        2.36535065980027      -1.742462950034318E-002
   6.24194565125907       0.215601727292035        1.54257701107312     
   3.81114488577761        1.81141410358386        2.32573352687903     
   1.55092795063453        6.35473202818020      -9.484672014677253E-002
   2.28414242347691        4.23798224411354        1.53720463744109     
   7.91416287501915        5.76989057414252        2.17582673390763     
   6.31041862588385        5.65113404630094      -0.112297543846028     
   5.56732336897525        4.01484607441083        2.17183295641790     
   4.14233755488738        6.49645276976431        1.44348274234649     
   1.61307980242495        2.55747408624749        3.85421641659378     
   1.76057156854743       0.192296707083191        5.59764747225114     
   7.84505606912167        2.29728929272970        6.10744552953915     
   6.35437545431146        1.87934249379261        3.81238104348505     
   6.26406433890173        7.99920226388394        5.96726165457111     
   4.04326509845131        1.79306745723168        5.41766330561000     
   2.46441437049985        5.92611059386946        3.79970520069818     
   2.15434160834889        4.00667343468583        6.09667175843445     
  8.683208919280810E-002   5.95580210523762        5.35177486193342     
   5.75636880929965        6.53877728221460        3.71125360091295     
   5.69038213261248        4.19531248234119        5.40108033977279     
   3.86920331548271        6.36529910605798        6.10037803790729     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.949419084252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.350724144213578       0.756754803724332       0.375224128487224     
  0.245632486719366       0.119774682540269       0.317410651699438     
 -0.297142352087117      -0.333570953523187       0.393974395845721     
 -0.288265233496424       0.330461416297394      -0.595429118909255     
  0.292557857574237      -1.995312530902504E-002  0.521622563687783     
  9.663190121722472E-002  0.669177723376036      -7.183693725772171E-002
 -0.263633061241551      -0.115289352276862      -0.223752150972290     
  0.149078880851461      -0.107721623316900      -0.473831412394620     
 -0.875582541522234      -1.311738972410838E-002 -0.175908232390077     
  0.123241301864303      -0.649996501443852       6.953691924142802E-002
 -5.047754414185552E-003  0.392316923071869       5.357965865262618E-003
  0.113289566272879      -8.606181388969258E-002  0.120671239047483     
 -1.558416206181115E-002 -0.169486641319379       6.089743958885016E-002
  0.147892017127501      -0.145934525040948      -0.146110935250101     
  0.121299526256408       0.177347747291738      -2.008906632529055E-003
 -0.232217402533991      -0.415186702297200       0.215857695446505     
  7.619876792053167E-003  0.245115441744630      -0.567081103054057     
 -0.131855298697706      -0.287301360006368      -2.392510481510804E-003
 -0.100866310074790       5.450981485450116E-002 -5.454211091530006E-002
 -0.164006730708920      -4.707837058926632E-003 -0.574684427994182     
  0.271693396744668       6.889621075595605E-002  2.392752658119321E-002
  0.277819730089008      -0.305745049696725       6.762249277127474E-002
  0.150512279806321      -2.113479452363442E-002  7.975624189223268E-002
  0.185817536583645      -4.678862354628634E-002  2.331124908815970E-002
 -8.943049589057626E-002  0.292787846276878      -0.132519454295412     
 -5.627833196333904E-002  0.383358312224980      -0.112669205074610     
  0.184687595723368       0.164523881659598       0.168831436206167     
 -0.247840364779080      -6.114321027900358E-002  2.681845417741773E-002
  0.407355038123098      -0.266034922873409       0.254348949321235     
 -0.361606284952255      -0.443658027841254      -0.522450443433101     
  0.101517263470046       5.537824840776154E-002  6.041885317333815E-002
  0.237517802964454      -0.158283488855784       0.363615034383479     
  1.015693908615809E-002  0.393928743850238       0.197360528832426     
 -7.346501273398875E-002  0.179026993245753       0.195757217267370     
 -0.111141176804396      -0.247092908515226       0.119172279880555     
  0.177047178553900      -0.256293367843366       8.321412080483115E-002
 -9.230174900115384E-002 -0.319660321100772      -8.039506916301394E-002
  0.190019743834212       1.995098728719008E-002  0.310546626120107     
  0.144409457339601       0.314658843234690      -0.124298722611827     
  0.142561753426189      -0.138685647651621      -0.192682459033100     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.588236036493831       -5.49790786690456        4.59365053556351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.953582158231098        6.70423949697335      -0.885922906739427     
**************************************************
     Configuration num.    414
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.382430215163551E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04670228315948       5.425152076809940E-002 -2.975764148370307E-002
  5.303774588503691E-002   8.09437623625430      -0.130689323393160     
 -3.638762678025714E-002 -4.159796535224201E-002   7.74141328976145     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.464600393757493E-002  0.162375393203539       1.895047466546915E-002
   4.07282868685264       0.184467728330498        7.69213372288533     
  0.220372586610756        4.19937366754190      -4.892840857988508E-002
   7.93086112692992        7.99888662383920        3.82858807456960     
   4.07704680968428        4.31545772875811        7.64111012049898     
   3.84195526571222        7.95858188678089        3.71645310766127     
   7.76107365515837        4.00547076820642        3.79995660113692     
   3.82413811991403        3.88211914610395        3.85817469998641     
   1.96095335282266        2.09944356970033        1.95985333593638     
   5.94869036586770        2.14660807912954        1.87611770917774     
   1.98536395887461        6.10827080520229        1.86645434931605     
   6.02218591133429        6.15938913626821        1.78839472450630     
   1.93589486360471        2.09420799830012        5.81469747743950     
   5.93284631828111        2.08572793320285        5.77306130202971     
   1.98423796832242        6.11045295885151        5.72008578611522     
   6.00316654859358        6.12486020030714        5.67752859473187     
   2.20197505375868        1.64807008367610       6.951767232103868E-002
   1.66885408021218        8.01542722260177        2.19030936680283     
  6.504756027278273E-002   2.42725107868591        1.59157102124981     
   5.51071967236120        2.38136410397549      -1.144020543084221E-002
   6.23912910811507       0.217733815810638        1.53758047787803     
   3.79291864816663        1.82104636425175        2.33056189987795     
   1.55179163560250        6.35949809164964      -9.347321595412883E-002
   2.28818798128016        4.24450612958607        1.54299075864385     
   7.90842351728556        5.76995883953201        2.16663896304287     
   6.31363173493131        5.66622429720567      -8.975189904673246E-002
   5.55592329002188        4.01670723278509        2.18936537168330     
   4.13288852001967        6.48737794056623        1.43910363382867     
   1.62141301845449        2.53516651184841        3.85016609630451     
   1.75415405334299       0.186723577109158        5.59040550580558     
   7.84132197765128        2.29150015070568        6.11390154611067     
   6.35878763289706        1.88151635551699        3.79725441116507     
   6.25687570464560        8.00170550612179        5.98751054816770     
   4.03273504162390        1.78265236465017        5.41682546397303     
   2.45523639326289        5.93520738644200        3.79391742619896     
   2.17170930394583        4.01105244680166        6.11389783272369     
  8.943225427414304E-002   5.96070783990000        5.33157626226661     
   5.74643311926344        6.53513103769437        3.71479277124778     
   5.67930964554825        4.21105516714750        5.39703358228470     
   3.88253081126874        6.35819530406113        6.12228075153276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.958265042362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.335599553594839       0.671151145413367       0.357291167414481     
  0.294906273455349       3.636114902595287E-002  0.417598901507633     
 -0.341237465417670      -0.201630037085232       0.485787642713921     
 -0.203308414052377       0.289675300685594      -0.618438901469913     
  0.309019122090530       3.628862282335862E-002  0.693199025688297     
  2.877084951398122E-002  0.679104954033681      -0.159833156644172     
 -0.191799523808838      -8.199753777370618E-002 -0.364774963783180     
  8.346780396848195E-002 -8.740041700044991E-002 -0.616394529295692     
 -0.716267813694805      -4.237472977201823E-002 -0.145791692540495     
  4.287491500922985E-002 -0.536089993324727       2.952307312972793E-002
 -7.408297687643275E-002  0.346379667868894      -0.106828040801062     
  2.301225766708602E-002 -7.533683200360013E-002  0.157146897335363     
 -4.030616968677127E-002 -0.451340237540929       6.080888648523402E-002
  0.120799970825178      -0.152280792731146       2.654191113278406E-002
  8.308650426962856E-002  0.253486223420032       5.651272501423681E-002
 -0.200038124534637      -0.225588730125988       0.336453245425646     
 -9.766437540727789E-002  0.280991704307994      -0.542039739654454     
 -0.126971750600202      -0.124597870740697       1.067652307616209E-002
 -8.988135282655801E-002  7.948475378720125E-002 -2.212216775000488E-002
 -8.695378545130160E-002 -9.279593264181603E-002 -0.695406305849576     
  0.221290052114133       8.846997623672094E-002  6.939734643090351E-002
  0.424134437023581      -0.388032582436695       5.886302524829167E-002
  0.123135978365848      -5.231476589333034E-002 -2.466064401286362E-002
  0.109511690911537      -0.122541810687363       1.116197166506145E-002
 -5.212094742919027E-002  0.220708674268483      -1.507461252648003E-002
  5.868912113713636E-003  0.243540928990363      -0.428015532902646     
  0.274551825993751       9.451223065859893E-002  0.137429253584879     
 -0.171908539658912       4.457676929491466E-002  7.195361676590450E-002
  0.176469250085206      -6.754386688217688E-002  0.379943046712869     
 -0.302475016485594      -0.314402188576985      -0.468097270497889     
  6.763129711352445E-002  0.126378599567977      -3.452365716663344E-002
  0.200237933923324      -0.163757851339009       0.550699956759428     
  1.309338588331299E-002  0.357217952154147       5.458199906064241E-002
  9.570771509194104E-002  0.232695554292440       0.183516529652522     
 -8.509408102741539E-003 -0.307549470035134       0.306261671995667     
  2.930297622141466E-002 -0.287371045652470      -0.103777787240846     
 -0.108075784947969      -0.399390069194010       3.209064369225614E-002
  0.219596489526863       8.119671469193322E-002  0.319984508094269     
  0.253506389828338       0.114918185803030      -7.170732316316666E-002
 -3.322855725550675E-002 -9.703473154748299E-002 -0.378408072957384     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.424491385707689       -5.50088754304106        5.95652225700988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.552300817099098        6.34013999731660       -1.25789548092177     
**************************************************
     Configuration num.    415
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.382430215163551E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04499273972162       5.613369410588148E-002 -2.934178090656857E-002
  5.303731032572089E-002   8.09609118788391      -0.128215150333162     
 -3.638544528308642E-002 -4.159547148683342E-002   7.74094917949436     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.373822475866590E-002  0.168107395008039       2.373227456851222E-002
   4.06986265021404       0.189825868021330        7.68472243947800     
  0.224721185226585        4.19669565645523      -4.963043321855583E-002
   7.92629648818636        8.00215851931651        3.82851496253668     
   4.07753143337843        4.31720536880645        7.64106586843843     
   3.83960266670592        7.96208622819623        3.71744029647990     
   7.75210625039940        4.00781151347658        3.80453501464661     
   3.82037986595827        3.88365263067835        3.86222542564129     
   1.94793066393312        2.10243821820451        1.95201920414171     
   5.94601791887983        2.14524657983686        1.87586193722311     
   1.98981245621914        6.11150354634861        1.86697262988437     
   6.01983433750494        6.15978139420218        1.79197477634946     
   1.93686571674425        2.10075095070130        5.81288164033920     
   5.92805359385749        2.08381157383114        5.76455849519298     
   1.99005036361220        6.11100850850572        5.72014409254155     
   5.99862913683744        6.12356148296164        5.68256276973974     
   2.21214909868129        1.65921491517363       5.503603635505151E-002
   1.65832919290215        8.00117649087761        2.18239736087110     
  5.906185952298221E-002   2.42473942069526        1.57830329256954     
   5.49733934181831        2.39562236220530      -1.138380974236088E-002
   6.23939852863098       0.222290152817861        1.53384180657436     
   3.78030152351921        1.82487684307977        2.33605293741884     
   1.55473245164473        6.36221064087147      -9.153735208453523E-002
   2.29441602391085        4.25008198455680        1.54966562130716     
   7.90083817360708        5.77359155619038        2.15906406092855     
   6.31816032818962        5.68347575232810      -7.135739875116670E-002
   5.54881366873884        4.02000223579733        2.20943124826476     
   4.12129031326014        6.47709439124781        1.43570961789353     
   1.63366491226282        2.51135085347426        3.84996473221710     
   1.74266601519252       0.177181933678965        5.57764461003501     
   7.83657816203842        2.28752260483650        6.12150279203409     
   6.36730656930140        1.88113484402766        3.78765847262603     
   6.24991944025075        8.00844344129775        6.01263359438596     
   4.02582782188813        1.77692714785568        5.42126448882373     
   2.44588958317162        5.94038063064948        3.79157756862947     
   2.18970038690043        4.01028289478608        6.13281412380832     
  8.955883783159721E-002   5.95835628945637        5.31159590087118     
   5.74008859476635        6.53353680207699        3.72203428209925     
   5.67296525607380        4.23104759336146        5.39255416060057     
   3.89315611951162        6.34864404595172        6.14026470014564     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.950728589873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.326407564377208       0.560809974006226       0.307509979067604     
  0.346647016983413      -4.977130503063572E-002  0.497086643390045     
 -0.371609380788836      -6.266038794230833E-002  0.527768073350867     
 -0.130142268796900       0.221394134081776      -0.616620596354073     
  0.307906146529744       8.415509947288068E-002  0.826975538218277     
 -4.110028560899956E-002  0.666138353419009      -0.217235870737022     
 -0.122264381033234      -3.359680885516957E-002 -0.465074406093625     
  2.281138700459187E-002 -6.418725035434215E-002 -0.712463829132873     
 -0.444352981631146      -7.654667194258617E-002 -9.252771432019150E-002
 -4.366038307573795E-002 -0.412536165628049      -2.172995900412397E-002
 -0.125908134861222       0.252179679353075      -0.181933243410634     
 -8.259586786865945E-002 -4.650621564328369E-002  0.197177940193424     
 -7.230002159197604E-002 -0.704476359724768       4.302409843478845E-002
  0.134450031240174      -0.149971587905592       0.182819476788100     
 -1.262509958260433E-002  0.284920195208092       9.060063477021253E-002
 -0.139371568814981       2.971284483775456E-002  0.419473784364753     
 -0.199032327871745       0.282268160633572      -0.448185630070701     
 -0.111784162834838       8.671947437806045E-002  1.887171059391039E-002
 -6.439496537459834E-002  8.618850247866282E-002  2.049519891395283E-002
  5.468940600573867E-003 -0.170817883932568      -0.682376151773895     
  0.152741456734700       8.903089582939293E-002  0.114739686741729     
  0.464863614190784      -0.432977547120962       6.241330529224581E-003
  7.905486056238985E-002 -6.479897200194151E-002 -0.126200196226683     
  2.024314967119578E-002 -0.202573554599977       8.634252287360512E-003
  1.362753998945253E-002  0.134938853164630       8.645317492459771E-002
  4.955155818442917E-002  0.101323641157875      -0.666381022271284     
  0.354775245187086      -7.348530955700727E-004  8.008586300633055E-002
 -5.343503251586250E-002  0.159855678376299       0.124723585522594     
 -5.365052360342078E-002  0.116005014632487       0.433686382507103     
 -0.210657529469979      -0.159164551173059      -0.374072531899121     
  5.119367908473187E-002  0.196579898631878      -0.111331214989836     
  0.137528283276102      -0.149467790522550       0.667275771062040     
  9.802563250226009E-003  0.262115660066241      -9.173856776527267E-002
  0.205885545920329       0.238861755967643       0.122519953462208     
  9.111141466799885E-002 -0.344737713102798       0.421113625021513     
 -0.121301306204205      -0.270848838983505      -0.283167592498465     
 -8.460853276894978E-002 -0.445767811367795       0.163346813307506     
  0.216297904137075       0.154044889786214       0.288294148040309     
  0.324040726789848      -0.143618790801172      -3.118332255463107E-002
 -0.163248896854975      -1.450307437432012E-002 -0.516461554995363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.18362943519057       -5.51349735418332        7.00385743753848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.303809032696863        5.80725472063026       -1.69128748337768     
**************************************************
     Configuration num.    416
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.382430215163551E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04311092455946       5.871255727627933E-002 -2.867015906734185E-002
  5.303711391530935E-002   8.09731917759070      -0.126468270388722     
 -3.638516065827503E-002 -4.159514610664463E-002   7.74088862599080     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.228356411679130E-002  0.174962413727075       2.919876480252163E-002
   4.06739648651622       0.195549916439208        7.67839239764878     
  0.228432581661156        4.19381563666391      -5.002497321139630E-002
   7.92171716622141        8.00566991112395        3.82734461921167     
   4.07864508815507        4.31912380431426        7.64233777914737     
   3.83720171296445        7.96679790312973        3.71764498640743     
   7.74293548191173        4.01040795003159        3.80811613323873     
   3.81607868913596        3.88536311846063        3.86517096763811     
   1.93269158326112        2.10572038474327        1.94440499090807     
   5.94280587604324        2.14360929471305        1.87578543665808     
   1.99300317863842        6.11456071869820        1.86595350460720     
   6.01680379365217        6.15982880493099        1.79611590805906     
   1.93818302326279        2.10402261576025        5.81148766481865     
   5.92228037105220        2.08240371398235        5.75807683838178     
   1.99538557735978        6.11278186017112        5.72052235689190     
   5.99331705214480        6.12321831683551        5.68929047473971     
   2.21865548910482        1.67452511815703       3.758737676822175E-002
   1.64474471050016        7.98727977399218        2.17398511792415     
  5.092059160413288E-002   2.42361285067959        1.56485544987661     
   5.48335930261715        2.40829674749880      -1.920643800883147E-002
   6.24110104460749       0.228676303875867        1.53176487687218     
   3.77405226559984        1.82221547919245        2.34079421030327     
   1.55745224958124        6.36392010324186      -9.285924807808561E-002
   2.30042206430947        4.25393418608655        1.55573212373154     
   7.89187072546428        5.77799484306279        2.15282636174779     
   6.32297693489321        5.70234254456138      -6.230160042022866E-002
   5.54762854180996        4.02161845967938        2.23158952716693     
   4.10807313277408        6.46927939343826        1.43375127816218     
   1.64448486297593        2.49050731653730        3.85488155291621     
   1.72771472428732       0.165635604202118        5.55962880132636     
   7.83066563628384        2.28626313129398        6.12769392918696     
   6.37885757016877        1.87887794189205        3.78655350242925     
   6.24314850264238        8.01880617134337        6.03767184471786     
   4.02349924043355        1.77585707243104        5.42750329398864     
   2.43834096886819        5.94026417474236        3.79225286916268     
   2.20488447534311        4.00401519069152        6.14833426838105     
  8.836327527876164E-002   5.94665063954334        5.29380015180597     
   5.73612420735343        6.53423979695115        3.72985345140010     
   5.67063006392465        4.24941448519081        5.38711499970461     
   3.89792452752691        6.33794400907859        6.15042133829197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.945230363497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.326161088801400       0.445874118890421       0.216948225289642     
  0.388795751104998      -0.125646940428988       0.544524599660066     
 -0.390240298457842       7.080454721315715E-002  0.484652662558780     
 -8.450239124344569E-002  0.134555714981584      -0.571933863560139     
  0.275740727751438       0.120787639056465       0.884283260911016     
 -0.102021213163335       0.621556589444334      -0.238184829386265     
 -6.953764382073811E-002  2.189862681298438E-002 -0.487812313160104     
 -2.726820091171327E-002 -3.705367436339790E-002 -0.737790770641449     
 -9.797379286850469E-002 -0.114795039823657      -1.955359894632968E-003
 -0.109764001239786      -0.304504297642501      -4.428083961044776E-002
 -0.170114861925031       0.136859318735574      -0.213467933608623     
 -0.168829297045476      -1.364047354677831E-002  0.205301736614233     
 -0.130266424896128      -0.879627827613084       7.022534933180492E-003
  0.213332824219884      -0.135827685859122       0.297010596783750     
 -0.157226222845867       0.251358910750007       8.501449789479028E-002
 -4.975568561887111E-002  0.269211965131074       0.447678378196559     
 -0.266897729860671       0.235284569388618      -0.293780844136497     
 -7.921049052194187E-002  0.300275939143729       1.617183011110524E-002
 -3.017404083549493E-002  6.710359466567548E-002  8.184552671892144E-002
  9.819167072227754E-002 -0.239325699842571      -0.529177983832895     
  7.569422352591762E-002  7.798738541372381E-002  0.151224021953993     
  0.394033963743257      -0.428832872478643      -8.134815316508713E-002
  4.082607158747580E-002 -6.624544354471186E-002 -0.166087241138405     
 -5.630709312788577E-002 -0.272672211064144       1.214805264781278E-002
  8.688678404971319E-002  6.818221882702825E-002  0.146148189957120     
  5.642654339684569E-002 -2.117417319972752E-002 -0.750151104240157     
  0.402958756292139      -7.426023072335954E-002 -1.621965359110370E-002
  8.543300435423569E-002  0.252284111404924       0.166615991615620     
 -0.220314676523719       0.242081006963773       0.363345325209930     
 -9.560196787445623E-002 -7.038767104445743E-003 -0.251255020660836     
  4.445875849196284E-002  0.251259865420805      -0.145729996475258     
  4.991221173315439E-002 -0.130397263017446       0.652229588540556     
 -4.815769019085711E-003  0.131937631268566      -0.217998025362837     
  0.228725094954663       0.195414544052662       3.178972107528330E-002
  0.169427983127353      -0.342703000334655       0.433343956293234     
 -0.228545477282905      -0.203028383016574      -0.409080856117245     
 -4.626363061987853E-002 -0.430725141771526       0.277935932810364     
  0.189886575897223       0.223759137536620       0.231885956279494     
  0.341403510399046      -0.372784386975183       1.236580120420544E-003
 -0.215666526992973       9.609968671381407E-002 -0.576094901864056     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.89010798797541       -5.12889875989292        7.68627291204864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.160727539238056        5.19212126031051       -2.17871802643677     
**************************************************
     Configuration num.    417
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.424244445277371E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04280058352194       0.100483011078469      -2.438853913321922E-002
  5.296787727496212E-002   8.10326869411789      -0.103368856134595     
 -3.658111987272286E-002 -4.181916469026449E-002   7.78257865639858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.701942493466965E-002  0.302304482676989       8.203528780710780E-002
   4.08729876223666       0.229473321738390        7.72749844426979     
  0.214483870443539        4.22850796525054      -4.155374624590549E-002
   7.84140594198431        8.00405826309374        3.74491717098651     
   4.15004823362124        4.38636781289176      -1.422352006320749E-002
   3.79493629919969        8.06255871696751        3.72955456322981     
   7.65108732337010        4.03155265184772        3.82741111354980     
   3.75357105641655        3.89840101184584        3.84240852695761     
   1.92500779633255        2.02956291180463        1.91714558230621     
   5.92775300234428        2.09089134270354        1.95189525997216     
   1.95417763239312        6.14747506585442        1.85390739356326     
   6.01469447694771        6.21923714934336        1.87780702533272     
   1.88006409662046        2.03730543494511        5.74688444827492     
   5.94166308346114        2.11253026185185        5.84785131066234     
   1.96512385785426        6.07758731508954        5.75191900711169     
   5.98790714237502        6.16197489980393        5.76913060036741     
   2.10616350993148        1.58072909701744      -1.212350327369725E-002
   1.61963160470536        8.00198861936824        2.19373308268411     
  2.459296161073323E-002   2.41109267608396        1.63516902761392     
   5.56864758319612        2.35508773334642      -6.972186171547888E-003
   6.30615520741344       0.217244436369750        1.65873871306174     
   3.85058908483433        1.75067886380174        2.20144337182282     
   1.54557246624652        6.37672226772440      -4.592943555620031E-002
   2.32098661086235        4.26814868354203        1.50347364948438     
   7.88612180688043        5.82932725930611        2.26663958601618     
   6.21355329388384        5.63628560510752      -1.538729056472800E-002
   5.51475675805393        3.97336148035004        2.24457543312315     
   4.11349388413287        6.56242492211335        1.52517433955120     
   1.66926006806426        2.54391266838961        3.82212012886841     
   1.61834998161088       0.140964556319682        5.40839951485371     
   7.85536925607894        2.40675556482856        6.16977560311113     
   6.33075671810876        1.88038196690921        3.87631889845585     
   6.34929881826001        8.04725367965875        6.13331891886789     
   4.06424316278391        1.79452133707905        5.44390808594376     
   2.37856859675481        5.94357985228012        3.78648639213204     
   2.26999477283141        3.94554521598547        6.08735818941171     
   8.05254024517819        5.86641322548347        5.45250515228198     
   5.79901179474644        6.62071360851316        3.77237463289769     
   5.62087266499195        4.28330884993136        5.41024471876515     
   3.85967570770685        6.45286128662647        6.08493268705804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.962441648255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.241467495136185      -0.363909967187134      -0.628442221323181     
 -2.771315457514565E-002 -0.258862996248137       0.206350830508339     
 -2.501011355753052E-002 -1.665064604850704E-002  6.412437954452253E-002
  0.262073478996542      -1.699798632036202E-002  0.641379441266867     
 -8.954780248137664E-002 -0.173691502479974      -0.187159320829345     
 -0.135095455120645      -0.517558759647571       0.183618665677531     
  0.326196785106225      -1.055564527558610E-002  3.031547968719130E-002
 -5.471290158249485E-002  0.246319745836142       7.436017572318268E-002
 -4.910474772158981E-002  0.540301631499137       0.110356869885588     
 -4.656876403984966E-002  0.550223901392414      -0.221711500203868     
  0.288308348737116      -0.324267177754208       0.249290901586408     
 -0.423625421561618      -0.459096075550832      -0.361714612139588     
  0.216646781074940       2.426927184611292E-002  0.422554992013983     
  0.117212628639233      -2.058639061272215E-002 -0.405853803866571     
 -0.413852487960543       0.420317107337162      -1.110551200563056E-002
 -7.373683396848511E-002 -2.754654368092190E-002  9.619364878689898E-002
  0.296148386495067       0.287318522163455      -0.175228578669090     
 -6.185969522994952E-002  0.532201140701647      -0.124555284622126     
  6.156161887577624E-002 -3.754746138961486E-002 -0.134354488583472     
 -0.130499022052329      -9.970278970695580E-002 -0.227062864259498     
  1.102535449436146E-002  3.771639694072091E-002 -7.066660771845520E-002
 -0.557333136201531      -0.239447097059790       8.721428627864915E-002
 -8.747654462205968E-002  0.110887508375915      -0.519248335326816     
 -0.152783281407281      -0.241526556988989       0.205907811331081     
 -0.138608721062849       3.867544959321502E-002 -0.412150311876851     
  0.300336880990373       0.442368788250383      -0.138194188052278     
  0.478146267503528       0.196245015804764       1.116016889333786E-002
  0.130351270552489       6.661668370799775E-002 -6.714951287917401E-002
  4.151932867943760E-002 -0.188437678355281      -2.068371161015516E-002
  0.138397037610943       0.193524414722001       0.124074960757528     
 -0.254158568953890       0.189266119885466      -7.547037455250283E-002
  0.172132418892717      -0.105843359258608       0.312938305952135     
 -0.485650707126049      -7.527000244954143E-002 -0.137015193938324     
 -0.234447014616452      -0.201873517141667       0.219780654642468     
  0.186856867208009      -0.308940665517695       0.254276950545854     
 -0.187780063501783       1.365227683511556E-002  0.238864523602304     
  0.447657051568435      -0.189743840614675      -0.129732937931954     
 -0.355933619363865       0.100819157771455       0.412637213622071     
  0.192085513924545      -0.141656987268369       3.753272976745853E-002
  0.106556160563279       1.673013158699413E-002  7.816893006383455E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.428061846474766       -7.74012294904058      -0.487696988881993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.55825140460014        4.75607139108703       -3.56192427947277     
**************************************************
     Configuration num.    418
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.424244445277371E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04604269771040       0.103561792031253      -2.402075766466823E-002
  5.295774333740291E-002   8.10297272527813      -0.101607677795655     
 -3.659422622936077E-002 -4.183414774405040E-002   7.78536701421242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.701330146347438E-002  0.303904286986905       7.977617864065852E-002
   4.08852010363994       0.227132368510329        7.73616237606633     
  0.212493251993382        4.23345511513329      -3.980046054143377E-002
   7.84213707563372        8.00225809721270        3.74059308271615     
   4.15122418750577        4.38646742432275      -1.155649642961977E-002
   3.79486112018283        8.06359197376291        3.73192683638138     
   7.65184246711626        4.03200893710800        3.82800816948979     
   3.75407729394359        3.90103915225962        3.84006398613766     
   1.92833973134206        2.02739445834310        1.91076475730394     
   5.92873072069128        2.10195575128030        1.95066120940948     
   1.95711744993390        6.14745141875270        1.85298590587773     
   6.01286909979101        6.21776678858120        1.87922007234006     
   1.88520980629752        2.03983989583030        5.75037729102774     
   5.93516771411339        2.11476054918191        5.85049768271633     
   1.96522259506085        6.07752445924780        5.75944822520218     
   5.99053124536967        6.16129916231278        5.77085767820595     
   2.11551350442274        1.58460078008851      -1.033408156015168E-002
   1.63111444112578        8.01263229979842        2.20869938025196     
  2.387054507139577E-002   2.41960129713446        1.63668048540230     
   5.59055698120247        2.35717708421057      -1.416928302950774E-002
   6.31800832271034       0.227476471186812        1.66425090152918     
   3.85867205228276        1.75949385634711        2.22340780535053     
   1.52961659743131        6.37099189149902      -5.313530601173110E-002
   2.30935315207000        4.26951267452985        1.49571882409724     
   7.88879267144250        5.82377387998012        2.26722523039289     
   6.22095919222179        5.64612537549516      -1.703721840153099E-002
   5.51105517296271        3.96299764793714        2.27379001925845     
   4.11248350270375        6.56077008436056        1.52942342189182     
   1.68649426147263        2.54112670855488        3.82899277692611     
   1.61397948383176       0.153971813284062        5.40260774115189     
   7.84790250151660        2.41986692109510        6.16138754636336     
   6.33790667104174        1.89881154501961        3.88292204975264     
   6.35602154658510        8.03902641417483        6.13362172020098     
   4.06187397080459        1.79682765201584        5.47398341696663     
   2.37123920177737        5.93607727795848        3.80838682765213     
   2.26168429096634        3.95282040428923        6.09608629279695     
   8.04992795906866        5.86339257721680        5.44424448713376     
   5.78420036126469        6.61704493097336        3.77037463055035     
   5.60814901081204        4.28495014690432        5.41487753802067     
   3.86013653302850        6.45103555840895        6.08717995500478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.966188001323     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.159320716427447      -0.279321717889812      -0.691413664638145     
  5.323035213021600E-002 -0.212036618001964       7.741888288800693E-002
 -3.847364605999724E-002 -0.116515957144773      -2.840234435913410E-002
  0.236207261760447       2.400443054908242E-002  0.746553392834400     
 -7.758184375486919E-002 -0.196060262872982      -0.329173599684785     
 -0.196447869219939      -0.476361676307104       0.313543132158629     
  0.398766256662375      -7.921623486161694E-002  0.150343453090689     
 -0.130248527978517       0.240708572724020       0.257289265334229     
 -6.988144716485035E-002  0.637958021246891       0.352161948836032     
  4.819740121462453E-002  0.364849279757303      -0.100179249911419     
  0.210525333481644      -0.259973592946659       0.353932929788914     
 -0.320372285751802      -0.424243915425268      -0.336512917163207     
  0.125216833836141       9.878242466229040E-002  0.402888018385521     
  0.293661092783559       2.578456686862027E-002 -0.443215864861904     
 -0.487246366343584       0.387901898353552      -8.420340572113531E-002
 -0.112895719674414      -7.168735343836713E-002  6.641536560681095E-002
  0.257941220453083       0.229568478336109      -0.154656101987058     
 -5.308754361323641E-002  0.333218859073759      -0.250239868523474     
  0.116699233236200      -0.104629694954150      -0.136937285270003     
 -0.262837478666243      -6.297941322807248E-002 -2.306470640361104E-002
 -3.498893977032407E-002 -7.755385063311461E-003 -9.024545418265706E-002
 -0.588591364747939      -0.271122957965282      -9.170067857485342E-002
 -4.732534021248008E-003  0.222542914068333      -0.392360229016273     
 -6.127421269424373E-002 -0.206862295590643       0.237291009996346     
 -0.188046648768000       0.141933281640175      -0.440838882437746     
  0.188555757969604       0.397449788898341      -2.366528470692696E-003
  0.526612977169352       0.385252644246186      -0.267935411500043     
  8.820619035464092E-002  4.732907402740706E-002 -9.962628527325794E-002
 -4.126456560506921E-002 -0.160659946084352      -0.172357049309521     
  0.141661325154630       8.564710441610487E-002  0.173255923012402     
 -0.141446589026268       0.147964311064136      -9.043295551239545E-003
  0.120242577660760      -0.255673319392782       0.230651394053700     
 -0.482838646603432       1.268430472449666E-002 -0.112207923886924     
 -0.247516259754324      -0.280094397695575       0.107844075759496     
  0.199591035082317      -0.232451825497978      -1.388179098545260E-002
 -0.124577923976276      -4.683142881177224E-002  0.280531463911640     
  0.458529765519710      -0.132152909340480      -9.608890162440237E-002
 -0.271346714326690       0.117703817099146       0.354095285538578     
  0.221002299474195      -0.104713815103272       7.710598185825922E-002
  0.101474921142468       8.467081606615881E-002  0.187271124476302     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.18831050237130       -7.70323647767476       -1.23332991848166     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.45129205609613        3.56559942636931       -3.69637833344436     
**************************************************
     Configuration num.    419
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.424244445277371E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04960441897395       0.106361893167805      -2.404799714893419E-002
  5.294303050899967E-002   8.10210314540989      -9.966140772153324E-002
 -3.660748355301523E-002 -4.184930338179756E-002   7.78818749003338     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.689459270940173E-002  0.304759853694577       7.590223859112732E-002
   4.08992536907456       0.224324362068027        7.74403994518245     
  0.210320511356460        4.23760792992813      -3.800222453505991E-002
   7.84360909684667        7.99966727273897        3.73722339237740     
   4.15243195324639        4.38540751257656      -9.345888302943361E-003
   3.79476978852833        8.06296226805897        3.73530970545945     
   7.65354466165020        4.03199267128526        3.82822024439509     
   3.75433574028364        3.90365609047024        3.83831627229964     
   1.93162632391228        2.02725912895428        1.90564661864928     
   5.92988127687773        2.11446916041832        1.94783092413628     
   1.96070037411889        6.14594682941103        1.85452543350741     
   6.01013101820962        6.21369562651988        1.87952014825308     
   1.89152651313194        2.04234680882577        5.75526682052871     
   5.93010590211256        2.11645094227771        5.85105717489978     
   1.96331694463363        6.07858759839671        5.76726638637391     
   5.99287040907112        6.15948005240827        5.77359457453471     
   2.12747794491831        1.59133763672281      -9.546568688655728E-003
   1.64139100846171        8.02626082325201        2.22076606010551     
  2.499643513318629E-002   2.42667248056990        1.63753126376117     
   5.60856488529211        2.35849432738535      -2.037170479297827E-002
   6.33136915593542       0.237966027961913        1.66744600403483     
   3.85806813651521        1.76402691595160        2.24295858636894     
   1.51314668117886        6.36638478431085      -6.494886094523231E-002
   2.29786252764595        4.26920732949276        1.49215337773898     
   7.89024185043036        5.81944297770809        2.26074655943463     
   6.23019761844011        5.66062037009988      -1.889234138891498E-002
   5.51595839762553        3.95810034329175        2.29873491801900     
   4.11383664721648        6.55866102403962        1.53229841355062     
   1.70375220744644        2.53435623498185        3.83402030067774     
   1.61140405910354       0.168173063391769        5.39853498140240     
   7.83830970671639        2.43327380636252        6.15401276572848     
   6.34791065248646        1.91262674172473        3.89274800265653     
   6.35542430425728        8.03014192128413        6.13204634205672     
   4.05762736891254        1.79602525463465        5.50588717790611     
   2.36669745768885        5.92550350308488        3.82824532608976     
   2.25350226926441        3.95879199175860        6.10672245100711     
   8.05576909957122        5.86032071009737        5.43429926536463     
   5.76467082533369        6.61561161228213        3.77209830869411     
   5.59902868226725        4.28466453460443        5.42013136639982     
   3.86135924309011        6.45010968496142        6.09416347712703     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.968821103386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.275721175855486E-002 -0.202478225562896      -0.735562385465432     
  0.124772952293413      -0.168178883843364      -3.482798980370910E-002
 -5.886952003645887E-002 -0.197815398634118      -0.112378959533751     
  0.210266511721148       6.476861456710631E-002  0.815966940987410     
 -7.391453047903283E-002 -0.205955778869132      -0.471210211303863     
 -0.251961257055182      -0.417305547444361       0.440915378435591     
  0.481728504467724      -0.138869651969395       0.250977514007820     
 -0.192520165712532       0.224192215902959       0.432504122497509     
 -0.113400038940714       0.694408821050719       0.532857170406086     
  0.146721601087071       0.136906347013254       2.871347901249078E-002
  0.112463013367909      -0.153725096403105       0.374752985102365     
 -0.215444056286179      -0.344824134969647      -0.273517829845704     
  4.182707333765305E-002  0.183230133043962       0.382647087470692     
  0.399905805397695       6.008325572914713E-002 -0.427673383374562     
 -0.478582306556165       0.348059325692914      -0.146095520547833     
 -0.147265485150343      -9.694357929465894E-002  2.647350497027638E-002
  0.178667293978102       0.174981978252009      -0.126286070165239     
 -5.407927720487239E-002  7.534643652964144E-002 -0.351714742483889     
  0.151594988097285      -0.152045283679798      -0.137409152880214     
 -0.366683178071002      -1.446204428010361E-002  0.160588741131125     
 -9.157716277061723E-002 -4.065578145756654E-002 -8.991006872367850E-002
 -0.488882958323590      -0.254795464859361      -0.239966312888613     
  8.653410282866190E-002  0.312025901758569      -0.198772297059275     
  4.217234794373698E-002 -0.166387973764191       0.255238112113741     
 -0.212986104783734       0.225140981968730      -0.405825333307000     
  7.609216485642771E-002  0.316474640065916       9.125887329411735E-002
  0.515652074416130       0.528194045479534      -0.491001557926731     
  1.287723576148836E-002  1.078861296465403E-002 -0.116600495135423     
 -0.127943767614404      -8.821876564542627E-002 -0.269934480038524     
  0.119705789945517      -5.048689659567919E-002  0.206119125540538     
  1.421828713447874E-003  0.105488970543081       5.162577769815559E-002
  4.002965948164872E-002 -0.369441676425239       8.034518242827053E-002
 -0.419844595891985       0.112651340864728      -6.952598300821358E-002
 -0.226643272359822      -0.319349263578017      -2.686507726606613E-002
  0.206786671135979      -0.142569176033103      -0.232921049907133     
 -5.161089469823202E-002 -0.102476107209982       0.295745945360138     
  0.378274537250235      -7.687955589184339E-002 -7.600084526279266E-002
 -0.129626215171922       9.579770616616440E-002  0.250030104572819     
  0.233670208097794      -7.116435120683548E-002  0.101933092568199     
  5.081799544648740E-002  0.113633564658849       0.258040598782546     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.67861474711237       -7.48884716021314       -2.43284777132825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.00860321095000        2.58483429531033       -3.60215494097251     
**************************************************
     Configuration num.    420
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.424244445277371E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05353400721797       0.109202548207235      -2.463628128296767E-002
  5.292543759340752E-002   8.10061523188671      -9.795624707109467E-002
 -3.661790447358835E-002 -4.186121647235434E-002   7.79040452533290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.719333870720901E-002  0.305765935899823       7.093700142229387E-002
   4.09177930333535       0.221049049517018        7.75064990009707     
  0.207920218522843        4.24085919024819      -3.638011884938655E-002
   7.84582462793858        7.99623894208058        3.73433255899803     
   4.15399544058580        4.38418552472285      -8.215266574842530E-003
   3.79444634431384        8.06057778809979        3.73894455998787     
   7.65602806229865        4.03146715562928        3.82774617978557     
   3.75423784622573        3.90652650756120        3.83673714711182     
   1.93474065083150        2.03012509783004        1.90234468686035     
   5.93072818024088        2.12751721973770        1.94435419686929     
   1.96482659904700        6.14332909210089        1.85707072643415     
   6.00592520136826        6.20779793595278        1.87834703695811     
   1.89677948835658        2.04591369167807        5.76057726918924     
   5.92718270146754        2.11824863776479        5.84914303124429     
   1.96015034032949        6.08075525375574        5.77379558355627     
   5.99598822464248        6.15581711508178        5.77489134361982     
   2.14252717503799        1.60057828002839      -9.208674368156800E-003
   1.65016155900906        8.03930220644504        2.22781457236490     
  2.826688794436191E-002   2.43159779667711        1.63814904608839     
   5.62190380583925        2.35953221503051      -2.381511495329272E-002
   6.34466013231435       0.250032337684669        1.66765603390981     
   3.84760197111684        1.76599199652183        2.25765778292304     
   1.50024710625611        6.36583923373698      -7.935775409980550E-002
   2.28974402066686        4.26833394607051        1.49101471645242     
   7.88803402914188        5.81724316058260        2.24654072014204     
   6.24045239464706        5.67864841460495      -1.962987657034017E-002
   5.52968396205314        3.95992905072815        2.31657286035335     
   4.11715333523749        6.55584286877435        1.53275031425161     
   1.71941638068723        2.52597580002724        3.83553328628305     
   1.61064626995542       0.182405707673724        5.39630456320145     
   7.82931454159729        2.44709650019942        6.14771320652999     
   6.35842362383204        1.92007206762697        3.90288567543576     
   6.34980116885196        8.02353085856505        6.12843719954663     
   4.04962550479738        1.79192323617766        5.53599583880184     
   2.36269777750222        5.91269356999451        3.84282999309137     
   2.24508719974772        3.96314387561354        6.12045403492025     
  1.553541648622534E-002   5.74746101892352        5.44613693171240     
   5.74202577788963        6.61564601493525        3.77575743233371     
   5.59273250457658        4.28365976222781        5.42440479787659     
   3.86365527721292        6.45042773266686        6.10474128198069     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.973626666033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.186026845738098E-002 -0.137280985876697      -0.744714940303239     
  0.179044161564361      -0.115727284073005      -0.130875141757044     
 -7.098581475861365E-002 -0.249381930922562      -0.162301538526496     
  0.189046923891795       0.100264862015505       0.834843298287354     
 -8.156324581862406E-002 -0.210467058735940      -0.591982873363924     
 -0.309476019705862      -0.335229748336218       0.547375915402119     
  0.568782014788493      -0.181206941130852       0.299602424383503     
 -0.225905040941944       0.196123969671207       0.554407845448774     
 -0.179809590856806       0.700836295770599       0.625934811715146     
  0.243091192792734      -0.105192788670534       0.135130540221146     
  9.082550780194298E-003 -2.601571592400575E-002  0.335050182643711     
 -0.106106031785987      -0.241450057646129      -0.188970872759301     
 -7.359865177886038E-003  0.246730172100404       0.364196290958789     
  0.407790729062907       6.225158710377579E-002 -0.353268565723703     
 -0.399369578050331       0.308367263831948      -0.193644273642536     
 -0.189749536396811      -5.673044076344181E-002  1.131162395482354E-002
  6.033053376882926E-002  0.127369461077041      -9.229979778355835E-002
 -7.111382793495610E-002 -0.178991800971307      -0.410548396857787     
  0.164150067319810      -0.171105138267826      -0.143182831623929     
 -0.433679383410844       4.490593356979432E-002  0.274854790955128     
 -0.153248261742861      -7.956938728764998E-002 -6.934949335825628E-002
 -0.256442521565487      -0.201412907103977      -0.333193566259820     
  0.157226307364560       0.361308254249821       1.037416102863575E-002
  0.128687268665098      -0.127837661692240       0.264526824231422     
 -0.185817680033150       0.277267033726900      -0.306841897764340     
 -2.211921871556724E-002  0.214068517594942       0.105755091906184     
  0.427759170834136       0.606414117269139      -0.622892457897749     
 -8.755439981072463E-002 -3.331158830493498E-002 -0.115459502031620     
 -0.216105781344977       1.455612591405056E-002 -0.286983999877044     
  7.033458239653943E-002 -0.194768028898394       0.218946348734683     
  0.139915932214065       6.511842252258671E-002  9.464857739208433E-002
 -5.083721370083714E-002 -0.429914276631521      -8.999298354121067E-002
 -0.316324303389700       0.183363724009187      -3.185422280800515E-002
 -0.135754432827343      -0.310813583442113      -0.165571624683730     
  0.217027584425039      -4.966573394499000E-002 -0.377178945322316     
  2.273893233416286E-002 -0.138034146954021       0.273373657463228     
  0.222553854182891      -1.667325981694399E-002 -6.110113590752405E-002
  4.640372013649915E-002  4.403612775258931E-002  0.134529925097119     
  0.235970113894017      -5.857351318434662E-002  0.115748146606709     
 -3.406062446201423E-002  9.877738424475997E-002  0.277242855311936     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.99894458421622       -7.24714871106961       -3.66685049652547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.28475030409219        1.98964341723016       -3.26124793839223     
**************************************************
     Configuration num.    421
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.424244445277371E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08604503752679       0.162751276532263      -4.706591616518507E-002
  5.256722075249860E-002   8.04328174001265      -0.100772048810736     
 -3.654449668277430E-002 -4.177729743146591E-002   7.77478712739394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.739816774630169E-003  0.274065070493877        7.66472301432679     
   4.17706315626960       0.244717992184200       1.972809756159589E-002
  0.138748628294842        4.24993246496299      -4.473824736051518E-002
   7.84659972752352        7.92805633609454        3.75196569164123     
   4.06908427894872        4.30242934984143        7.64256086819961     
   3.72973143425089        8.00355337707518        3.82006867958820     
   7.76964789164865        4.01003052196556        3.79424883779094     
   3.79902545886390        3.96193647464933        3.81548137604883     
   1.90165195179637        2.09443492152834        1.92774045977411     
   5.92128231301421        2.10702668996162        1.83340156483192     
   1.94877143600742        6.17583225778758        1.84779359350723     
   6.00934417674367        6.19846529455552        1.80110514507139     
   1.89339080896541        2.11916907758811        5.80469305709349     
   5.91046419574549        2.12473477435729        5.70602112009246     
   1.91182465817683        6.12462460562599        5.76139303839137     
   5.92251897206772        6.16549693479286        5.70513028656881     
   2.21069771557413        1.66821965090668      -2.933152773259083E-002
   1.57737863453161        8.01036548900124        2.18523293470484     
  6.427264301889571E-002   2.45348547796320        1.59949032923508     
   5.46398808638608        2.27533468848542        7.67434868168826     
   6.28068551853765       0.251660173716413        1.48570962374616     
   3.80650691550994        1.76489212580918        2.28657489870367     
   1.48010846814809        6.34225329622595      -7.698622238456769E-002
   2.27136563789149        4.28645664983127        1.50212710308499     
   7.83866333096667        5.81252934798279        2.16127870348795     
   6.19082992583741        5.66702655859274      -6.848841460596014E-002
   5.55930839212315        3.98747600830828        2.16700395398085     
   4.13062705494262        6.52495127784718        1.47676700644144     
   1.71901752352889        2.55331539074030        3.85344526961839     
   1.55584719354987       0.220142677273439        5.51738577588858     
   7.80653644615810        2.47366050360192        6.15192160484276     
   6.49873947197294        1.88988456315143        3.78989529939283     
   6.24347382770827        8.03214787727543        6.01003072930804     
   4.04538789207093        1.95469596670083        5.39053099939557     
   2.30177926323699        5.95162335702624        3.77763676396999     
   2.16632749741054        3.99919179248144        6.14039081011061     
   8.07916091700985        5.98112021797550        5.37841095489677     
   5.69451717406185        6.64271968618675        3.68331489764497     
   5.66275155944983        4.29942560171919        5.36624858224557     
   3.80769927986307        6.46624977920858        6.04050579534551     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.932057902290     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.023767291810448E-002  4.127175128693936E-002  0.611424941753006     
 -0.301883212435634       0.227171674593336      -0.147320086000008     
  0.118328608576961      -0.152782369857267       0.309126473638544     
  0.279929675244857       0.116912732003374      -0.323058212751409     
 -7.354591225350383E-002 -0.241980362945371       0.721527419473968     
 -0.116515164393806       0.338598747185358      -0.412494243039519     
 -5.719913495891856E-002  0.182139314728936      -0.311642995110680     
 -0.165598609725030      -7.434748771747317E-002 -0.605982476637632     
  0.637765997942684      -2.211331637734809E-002 -0.198148454644892     
  0.260659619228394       0.637776006476512       0.523936512521250     
 -1.923554908152732E-002 -0.753028452175819      -0.281902608790060     
 -0.628081362256946      -0.337911241207100       4.253555609919772E-002
  5.627694298629822E-002 -0.332085474725243       8.170353843650292E-002
  0.585858569547539       0.221349928786950       0.515503872201802     
 -0.352957762448000      -9.860214614070584E-002 -0.215056347415882     
  0.397487391525780      -2.246356771966724E-002 -6.791321015124210E-002
 -0.214071963408021       0.189575770754431      -1.302246330617494E-002
 -5.217903170973665E-002  0.330697054215811      -6.873739593356687E-002
 -0.514694373140387      -0.134851735768513      -0.171076163367864     
 -1.282485484758468E-002  0.354214537944171      -7.034187203300707E-002
  0.326491435001749       2.036079456023980E-003  4.932458785468655E-002
 -1.777154336188777E-002 -0.133954262344814      -0.143358715153749     
  0.105398432280372       0.448890526423751      -0.203864745918370     
  0.258921232295085      -0.158564133703396       0.158231243227546     
  0.418279258289933       0.117561578914171       0.121553382597087     
 -6.468556708571188E-004  0.359440834013746      -0.702467750018397     
  0.102677703380480       3.309606023984133E-002  0.102368991010574     
 -0.521550925010348      -0.106305507171860       9.549241169139576E-002
 -0.244056603109777       6.765680327987020E-002  0.198873397098168     
  6.141245981071888E-002 -0.119093577647159      -0.239145220614885     
  7.745067002794691E-002  1.438355532399411E-002 -0.247087391722114     
 -0.491797181610823       9.071113268117539E-002  0.158919861492952     
 -0.134177555998630       0.244217040200604       1.543559322744907E-002
 -0.247734658254001      -0.391407563010116      -0.195890881058926     
  0.196733147614302      -0.226666318838424       0.447785400758517     
  2.530045547969505E-002  0.162713357332143      -0.136200603948381     
 -1.800235360587369E-003 -0.191983207509989      -5.321814404533253E-002
  0.110361042415634      -0.172175872854098       0.757735625304943     
 -4.945621176145764E-002 -0.251584163114591      -8.342000517723271E-002
  0.146661500134436      -0.260734268268811       1.897474850547743E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.30956442919153        13.2766270259161        1.18280344723473     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.79187959725575        2.77290981532711        2.38664597055759     
**************************************************
     Configuration num.    422
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.467175371526228E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08575800661407       0.165252533791116      -4.710242006334127E-002
  5.256124497605397E-002   8.04166267019061      -0.101738934694022     
 -3.653818145245179E-002 -4.177007792430944E-002   7.77344357156872     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.290168307699342E-003  0.273659580522054        7.66271358651635     
   4.17839706106053       0.245354167889075       2.388160186424561E-002
  0.134848450359110        4.24796072491861      -4.639559630233248E-002
   7.84475793195774        7.92969989295124        3.75443896924311     
   4.06302394447463        4.30211916252545        7.63813295319051     
   3.72681767859354        8.00714628699891        3.81834691348803     
   7.77096147854183        4.01292751960354        3.79472139838682     
   3.80552732233982        3.96041876546369        3.81199251976139     
   1.89674318551490        2.07989200159148        1.92565814864450     
   5.91578243232662        2.11055695793184        1.83290881425436     
   1.94625335982458        6.17338599711054        1.84479412801058     
   6.00077586541337        6.19729616897041        1.79855931121314     
   1.89278723768219        2.12181940918936        5.79198507306389     
   5.90956765023849        2.13214723998618        5.69816271200383     
   1.91141550242948        6.12147839960991        5.76246883123134     
   5.92750691419204        6.16569581894872        5.70571382819010     
   2.21138473751679        1.67451797315098      -3.116829444649154E-002
   1.58043904142893        8.00487734438606        2.17168306656136     
  5.574380347636322E-002   2.44637633683675        1.60444094693353     
   5.45885489401083        2.29005034345253        7.66399181928441     
   6.30031340313540       0.261171409529969        1.48466524715833     
   3.82119232871853        1.75685550951165        2.28467210671826     
   1.48375466958360        6.36230751750019      -7.427657618831961E-002
   2.27265942455054        4.29554234822089        1.48949745335662     
   7.84014086360540        5.81111797635587        2.15618271833060     
   6.17712532115417        5.66966212994465      -7.081035125021616E-002
   5.55634369479344        3.97442970755936        2.16530834909257     
   4.12130898084161        6.52853616167407        1.47281698707670     
   1.71591647374917        2.54799727822034        3.84954400920930     
   1.55667110895543       0.213762685368646        5.50279737831858     
   7.80749409162055        2.47369106690515        6.15266552139085     
   6.49961601451328        1.89163298195609        3.78789582394694     
   6.23995763025810        8.01736767581296        5.99097326251494     
   4.04896902311972        1.96239755327630        5.39788460257662     
   2.28930109927485        5.93305884319437        3.77760914479700     
   2.15970227678614        4.00589160235147        6.13737837423941     
   8.06723003430423        5.97867840951251        5.38522388100746     
   5.69781384764170        6.65589028194877        3.66259396371375     
   5.66906345551598        4.30451703345285        5.35738957445170     
   3.78841526677611        6.47327148723872        6.03079864701192     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.909838645428     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.351446564248799E-002  5.453524832901450E-002  0.600647375594024     
 -0.318749414080243       0.256663703486652      -0.212333402331144     
  0.134364123859598      -0.109147823117146       0.340518379688441     
  0.280766980786605       8.480312743600901E-002 -0.421711398197991     
 -9.179163163761977E-002 -0.262453306332781       0.688466691235431     
 -0.133730231050643       0.225215391814411      -0.368433295525783     
 -3.277705280706265E-002  0.213787174457497      -0.346808985089948     
 -0.247879905269521      -2.943214672355641E-002 -0.597934629717260     
  0.674690064564607       7.187341646088402E-002 -0.194187024270237     
  0.371565140417438       0.507531962628584       0.451915717280461     
 -2.286603838450797E-002 -0.731609502916500      -0.253569466724229     
 -0.466130324655445      -0.301168747994838      -7.961104341670855E-003
  3.776558310397189E-002 -0.385386523819483       0.237639652858873     
  0.651451583278196       0.179380207335806       0.606563224985103     
 -0.509705203352620      -7.790830345607819E-002 -0.271379093136031     
  0.309070569528462      -9.688230627529812E-002 -0.176426388216985     
 -0.214512181552031       0.159908423781746      -4.146611229724839E-002
 -6.929788392496734E-002  0.407165538079203       4.882714272601042E-002
 -0.405888102892154      -9.376428655413382E-002 -0.217736594835284     
  3.529996324682155E-002  0.243363488157123      -1.945860123240866E-002
  0.199820547041351      -3.881837833002497E-002 -1.292585357612058E-002
 -0.190158330248766      -0.109056401628786      -0.153808543256085     
  7.035052747763963E-002  0.304788002838578      -0.303321362307078     
  0.236938085942630      -0.289194323479986       0.175073720442398     
  0.308278322303402       9.368570281713429E-002  0.104180993160904     
  4.947174380687326E-002  0.338528740847619      -0.655542227590076     
  7.821158058552714E-002  0.226772684914272       0.118888089644906     
 -0.450832675147175      -0.118171965407224       0.135777117019692     
 -0.172008468705791       6.836980974133997E-002  0.144267266451854     
  7.498268976331626E-002 -7.107622867764042E-003 -0.192820268983094     
  6.135687033755941E-002  2.179268801943588E-002 -0.276344699812074     
 -0.511876816209796       0.113749692312950       0.214421103162599     
 -0.119733130663663       0.498645464539982       0.137120400049534     
 -0.353602968314097      -0.399997086797176      -0.305820246715519     
  0.238987374296816      -0.155150815593817       0.417306206934954     
  1.102438863425660E-002  0.101462973971655      -0.162146646729400     
  8.373020531859449E-002 -0.194363187906434      -4.914402801246041E-002
  4.385599946975176E-002 -0.226802022920172       0.913228110552638     
 -9.241875825587093E-002 -0.282039321503639      -9.884744417733603E-002
  0.399020975034394      -0.272653613710354       5.282457519825068E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.38019775769715        15.3678926976114        2.45526436786378     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.97178771162501        2.95529475458773        2.29098519024122     
**************************************************
     Configuration num.    423
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.467175371526228E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09356250403270       9.154643265009035E-002 -4.181160713307541E-002
  5.241639020622987E-002   8.06998844026534      -3.136756735264366E-002
 -3.650439678906851E-002 -4.173145564027871E-002   7.76625593485667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09406563610983       0.359004044986188      -2.717982587625872E-002
   4.12362072785330       0.226779061304104        7.70788548507987     
 -1.371450523891357E-003   4.19689964778594        7.71029800334147     
   7.81603032373217        7.98977713072412        3.73371326631158     
   4.02872759560634        4.32268463478706        7.67854339232971     
   3.67752655830256        7.98087327533649        3.75525053742372     
   7.83252444242892        4.02425466550367        3.80582776604605     
   3.77648833046811        3.87965642447448        3.76952317615163     
   1.92064109736856        2.11027676785507        1.88840436385367     
   5.95423073953498        2.11179335900681        1.90562273250022     
   1.91247337563606        6.12920477642057        1.84356452238358     
   5.94183902619752        6.17159653658537        1.89936844697614     
   1.87809339767279        2.03833798543702        5.79313796950303     
   5.94830097319561        2.11979971803597        5.74918238587397     
   1.88535967321949        6.08094998922947        5.78141317956570     
   5.92666038868814        6.15062537500489        5.78968068634301     
   2.13011111191091        1.62802309820259        7.71429350022568     
   1.58945535577188        8.01118607992859        2.16552296306500     
  4.569649699998776E-002   2.41053022085740        1.57561203053054     
   5.46827652479379        2.32271206833541        7.69572352990313     
   6.33218830038773       0.241060285259648        1.57449086746124     
   3.86722585723304        1.80936120914626        2.21718937666358     
   1.34699111979292        6.29526396524245        7.70980216041011     
   2.28480289056661        4.25309020447556        1.54249199097611     
   7.81339502433531        5.87830376511864        2.22504082491820     
   6.17830944956568        5.68000245713387      -2.598878411651858E-002
   5.62234384017379        3.99808081609852        2.20510538732864     
   4.09192304462828        6.51388910679750        1.49402408205449     
   1.67898743485973        2.47321069047993        3.80262199496887     
   1.55457902767297       0.126487077198559        5.38184151269458     
   7.85573400804878        2.41249853613790        6.16064967526938     
   6.43594409210235        1.94398754226386        3.83075277566878     
   6.25267615604287        8.02237157473326        6.14446021322030     
   4.06340448538418        1.68842594333803        5.39407712886354     
   2.40034793534347        5.90293062582492        3.77437304752127     
   2.16801991377312        3.93239037635474        6.08039831930473     
   8.07322830644159        5.82513601388389        5.36159548733723     
   5.73513986703347        6.64842677826437        3.78245438514073     
   5.63037198641711        4.23081720160690        5.41028212170414     
   3.73964008519654        6.43318092904865        6.22746558823262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.053606572837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228534588150754       0.289613844339506      -0.324688509669729     
 -7.484105595430129E-002  0.245029987785599      -1.388658590947894E-002
  0.203538177800018      -0.247464301166203       0.187504556834216     
  0.332425925523802      -0.109924581248493       0.402923795755556     
  0.129052232181349      -0.295690825166089       0.156535044778560     
  0.119840501697402       0.307062845139349       0.265868970209089     
 -0.366725481731607      -7.450646123049084E-002 -0.143156956910802     
  0.241638279520324      -3.454473562838112E-002  0.265914095113321     
  0.224024540500339      -0.236873425892958      -0.377825729673523     
 -1.549846053978266E-003  0.570321247829824      -0.304414782514532     
  3.247184706314018E-002 -7.202777268732123E-002  0.157066730895929     
  0.115515134356122      -0.287978732496768      -0.371713847045089     
  5.502332207351531E-002 -0.223800760861047      -0.389097288372313     
 -0.208342356521908      -0.207344414917257       0.243271527568290     
 -0.248307784490429       0.202852455988216      -0.255048163529472     
  0.124688038930468      -0.239641093588473      -0.515468240077810     
  5.193192971261899E-002 -0.118287700367611       9.521608030008342E-002
 -1.026965461590901E-002  4.809498619537805E-002  9.064898314369487E-003
 -0.319841805340763       6.616118032275811E-002 -1.854609688207043E-002
  0.207347889199914       0.112349079066683      -4.851538979787569E-002
 -0.168087821477343       3.613213220147409E-002  6.711335187260430E-002
 -0.615678428242019      -0.249667016693153       1.810781768243391E-002
  0.146647205519042      -0.103533922181713      -7.739572138695879E-002
 -0.144610675439626      -0.101589211139356       7.650715679141065E-002
  0.489713474700319      -0.194281716300718      -4.183814316652218E-002
  3.481208794277235E-002  0.286754246330062      -0.341430163196559     
  2.156484598740968E-002  0.175042026351498       4.790181784187576E-002
 -0.331323777095912      -1.499640312179174E-002  0.279581973986687     
  5.561877475943505E-002  9.799692282589553E-002  0.331073065749348     
 -1.306809524416072E-002  0.202794604466946       0.201511379752015     
 -0.241611822491287      -5.226888444502638E-003 -0.261696017016107     
  6.513758629506659E-002 -0.209855685475424       9.502013291893663E-002
  0.110549129664778       4.877452543695850E-003 -3.043962321479069E-002
 -0.103808600075072       0.374296835534250       9.965303536700439E-003
 -0.186062670362559      -0.340549517644324       0.361495480890577     
  0.123946670940343       0.276170047479284       2.021353863140586E-002
  0.211231089238317       0.163436470731964       0.143164181999320     
 -0.426184910651409      -7.748390103379839E-002  0.615392432965283     
 -9.935792922273678E-002  0.331052130100444       1.557538851240813E-002
  0.259763674647024      -0.347985248098254      -0.517353576955739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.41777176959150      -0.412362931975722      -0.218259238488662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.37765901830503        1.01474290520421       -1.99116748670877     
**************************************************
     Configuration num.    424
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.467175371526228E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09220132551225       8.716890187311509E-002 -4.150420292141312E-002
  5.241671104395616E-002   8.07215730227207      -2.842536657151562E-002
 -3.650406064531083E-002 -4.173107136414919E-002   7.76618442077374     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09287272895924       0.348353787965349      -2.511121555574174E-002
   4.12443002142822       0.224651697766791        7.70034128199102     
 -4.333788145823515E-003   4.19526287706059        7.70817827183370     
   7.81591107485799        7.99341336214454        3.73989387294795     
   4.03556813141712        4.32773259011983        7.67948935822424     
   3.67595359390858        7.97957908263144        3.75097812999171     
   7.83033617825857        4.02004312776316        3.80720719609262     
   3.77322874686633        3.87686693451609        3.77491996799187     
   1.91892974785614        2.10680279039375        1.89621966600858     
   5.94654659724046        2.11804728576297        1.91278847575360     
   1.91648764417822        6.13152844900890        1.84008307953086     
   5.94020630149889        6.16640943020942        1.90052680815569     
   1.87642138355679        2.03676029115644        5.79467118689548     
   5.94708078724103        2.11031879195111        5.75263540632102     
   1.87544085709844        6.08891789878560        5.78188513117694     
   5.92651529681077        6.14960938165599        5.78262272406685     
   2.14777715660495        1.64232444050947        7.71913371950676     
   1.59266896359776        8.01704349744116        2.17815927198809     
  3.802989986486881E-002   2.41341347444862        1.58234471160102     
   5.46118610006364        2.32715136568369        7.69529946821175     
   6.32394024307219       0.261476366293332        1.57972514906453     
   3.85017747817224        1.79660991789891        2.21231856511989     
   1.35169164949300        6.30685562013043        7.72406218083226     
   2.28422970551346        4.27182111466609        1.54459633190627     
   7.80804186098928        5.89059371684647        2.22110897872501     
   6.17239858844139        5.68789446934317      -3.434821986401994E-002
   5.62547128605392        3.99444319871981        2.20492607740862     
   4.09379957576100        6.51525643209255        1.50242880763930     
   1.66928946699224        2.46618364945367        3.80259641237501     
   1.54541498549984       0.130998883422830        5.37434365278909     
   7.84407793991967        2.40492416325532        6.15556339731933     
   6.41657232054991        1.93051253272999        3.83823864367862     
   6.25701082993782        8.02295606117359        6.16374158267391     
   4.06472130160498        1.68113255721591        5.36329304115439     
   2.39251309754120        5.90705665554959        3.78341186449168     
   2.16482171605050        3.93906824731951        6.07824213044402     
   8.06288713795175        5.80990874403256        5.38879814699939     
   5.73987922658936        6.64547220884843        3.77572065017490     
   5.63767266488860        4.21682632179119        5.40629364938031     
   3.72648588180400        6.42407462770156        6.22827183614749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.041584185521     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.191288274839039       0.349526631870632      -0.205660574315612     
 -6.982583132878949E-002  0.231811062266763       8.989188164647249E-002
  0.215163342737028      -0.205999953451244       0.201532041844120     
  0.296625488552978      -8.164566712991918E-002  0.283757471434302     
 -8.482202690657421E-003 -0.334811024741757       0.154556159780360     
  0.137228389059217       0.282613017027043       0.215647959057259     
 -0.382618145010585      -5.270464710432982E-002 -0.151129667914732     
  0.218376321310856      -3.624207784379168E-002  0.255158967724859     
  0.133794330889279      -0.215398767176960      -0.510676856106401     
  8.849819814933969E-003  0.439575096226239      -0.382808735495115     
 -2.508183766143980E-003  7.067018957632043E-002  0.346179271729184     
  0.120786011275494      -0.182009334238905      -0.409674797270606     
  6.139893467934920E-002 -0.133472553528008      -0.375284252570006     
 -0.295552362873074      -0.159140251598446       0.174045771227865     
 -0.199026779481129       0.100877328112139      -0.171902426170724     
  0.119156051358991      -0.278931786918142      -0.453414202313317     
 -7.126386636858990E-002 -0.155655391023028       1.030038268117527E-002
 -4.647545417525865E-002  5.297135800390114E-003 -5.381504111117567E-002
 -0.223087085696552       9.509401982795608E-002 -4.690441046767406E-002
  0.194865732463561       0.101649075306183      -8.688012594308071E-002
 -0.131410416407511      -0.163805817703915      -1.205640846258770E-003
 -0.460698683333042      -0.128235497768350       5.624181424458904E-002
  0.110599216948489      -0.129631617476854      -0.262950908719773     
 -0.125162753028917      -0.327575736550397       6.336517136116576E-002
  0.547113698900761      -0.285184556168652      -2.232392604867626E-004
  6.770133628811922E-002  0.231284882495521      -0.256819383949938     
 -4.313583725669802E-002  0.264389700962818       9.522220471567884E-002
 -0.359496294477925      -9.122692011994363E-004  0.220552718896270     
  6.804537620536531E-002  0.175700927596307       0.385778951230550     
  1.067176913561520E-002  0.150240648580180       0.320324341929688     
 -0.105630025410384       1.416262037051881E-002 -0.192221221982183     
  0.175637334925922      -0.137857004114535       4.887341148069765E-002
  4.375650640108151E-002 -3.787554933245913E-002 -0.153652580562788     
 -0.115303234612043       0.423386056574603       0.203490231952537     
 -0.205880054412273      -0.404297604718084       0.291683157098407     
  0.119560495744500       0.171966962790034       1.214104000652171E-002
  0.236714356965411       0.206503934464699       3.049519538546334E-002
 -0.450930026657516      -7.181163368048039E-002  0.773716870402810     
 -0.141756912595045       0.456519162336480       1.426933264557010E-002
  0.376045289311222      -0.256668081062276      -0.518914390491715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.60145645353546      -0.369866574054122      -0.334295532664401     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.834954050356578        1.01917329895557       -1.54678296879209     
**************************************************
     Configuration num.    425
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.467175371526228E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09066993580153       8.260974782357330E-002 -4.000152017050372E-002
  5.240791341647345E-002   8.07394288325273      -2.406085224663486E-002
 -3.650570224414525E-002 -4.173294802326109E-002   7.76653366847582     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.09189206683764       0.337975549686692      -2.239619778099763E-002
   4.12444607314737       0.222745407541400        7.69433649560895     
 -6.843919220065704E-003   4.19338920897856        7.70778536317483     
   7.81553960800341        7.99642683697224        3.74908212997519     
   4.04327940597909        4.33174165141289        7.68287076108062     
   3.67425176872650        7.97874583066122        3.74972850706885     
   7.82757764902863        4.01539132373582        3.81024410434259     
   3.76983026529232        3.87387248000899        3.78273164366990     
   1.91829013564486        2.10264095660238        1.90241651329475     
   5.93932957196541        2.12665149273184        1.92062780153265     
   1.91977304950577        6.13380237676416        1.83962626240361     
   5.93959124566484        6.16047636365643        1.90174829670689     
   1.87557982689359        2.03482601632968        5.79470371233200     
   5.94462742096766        2.10029889241236        5.75759004150065     
   1.86495461087767        6.09736701284763        5.78393254529827     
   5.92746072490903        6.14635517564094        5.77577924917488     
   2.16517003802230        1.65577884475919        7.72567684239855     
   1.59533482799544        8.01981896657785        2.19119034050086     
  2.696458050592031E-002   2.41777407756214        1.58830720643992     
   5.45793136936248        2.33279276312709        7.69554270759761     
   6.31416185461791       0.280920677357702        1.58496728879300     
   3.82636701145580        1.78139318746285        2.20875993213523     
   1.35789480527325        6.31615562810642        7.73797450684001     
   2.28243865140212        4.28580843894615        1.54972811853152     
   7.80869800094160        5.89695454936541        2.22023758778988     
   6.16614451488347        5.69979546485281      -4.349549642196364E-002
   5.62730167179045        3.99365236983859        2.20812227114972     
   4.09155596924216        6.51526356734779        1.51648513496192     
   1.66180691367622        2.46173943391609        3.80881776412815     
   1.53601025701390       0.136349067689242        5.37016783114998     
   7.83160435087561        2.39576250285593        6.14947057159829     
   6.40021555769081        1.91668149724276        3.84711524140576     
   6.26148077428592        8.02224134745333        6.18314860327871     
   4.06496957485143        1.67971557560207        5.33613616937275     
   2.38169121444594        5.90593486717957        3.79548524596630     
   2.16214515835798        3.94877129875491        6.07688283242020     
   8.05812849395670        5.79747866999731        5.41872578629299     
   5.73842215625639        6.64159002802454        3.78109142141357     
   5.64223942959389        4.20854099753614        5.40592074450443     
   3.71911581031209        6.41023656460110        6.22281928677319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.033721024498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141927315454156       0.399768836051144      -0.119978879031915     
 -5.276702033814884E-002  0.170171710513684       0.155408913337475     
  0.239297410901720      -0.166999804463440       0.187491339935124     
  0.253217904023590      -6.927920579298812E-002  0.195629146475900     
 -0.165195617829489      -0.346749240782443       0.110423340370518     
  0.141745878817006       0.210749381817506       0.205784122501936     
 -0.367392691647629      -3.218083706049839E-002 -0.118380264348119     
  0.168670152556760       7.980323609902340E-003  0.277605200374784     
 -4.279699854984513E-002 -0.164506580318384      -0.566154167688612     
  2.448734570246326E-002  0.262301767292560      -0.454233105867123     
 -2.519061134652910E-002  0.150188224024620       0.530705206334912     
  0.120760108766189      -5.997239751541584E-002 -0.352162936951525     
  6.676272817532299E-002  1.580456811307126E-002 -0.310345406730262     
 -0.355547085866057      -0.100811152664785       8.808330116007253E-002
 -6.766282064897378E-002 -1.962168258642276E-002 -9.502972016789343E-002
  9.152269138521839E-002 -0.258410854823807      -0.362213265585576     
 -0.186784261352001      -0.189201623495480      -9.826853955206530E-002
 -9.417736673292948E-002  4.997542060135576E-003 -9.769731069685045E-002
 -8.204729803543157E-002  9.834120311629339E-002 -5.850279440987322E-002
  0.153849953087342       8.374241007674138E-002 -7.671927638852258E-002
 -0.100633112290626      -0.352170601552289      -4.440814744655458E-002
 -0.204056583741002      -9.057905681999540E-003  7.981446789392516E-002
  7.537580017567952E-002 -0.128531733873215      -0.408087006911486     
 -9.326201831951082E-002 -0.508278470463696       3.644129246320674E-002
  0.487065875580569      -0.315752681275562       1.739186318925026E-002
  0.108261468338873       0.157068650039615      -0.129586100450136     
 -9.569788709730163E-002  0.346059873118422       0.119669928926649     
 -0.321890633132863       1.475699283911347E-002  0.142479931541635     
  5.924027888347289E-002  0.213565056355708       0.339024734925149     
  4.433118317575991E-002  7.919909508453621E-002  0.405993214391330     
  4.015682220289003E-002  5.207808184148739E-002 -0.104261245238279     
  0.241958242301922      -6.300415412217418E-002 -3.130569666145828E-002
 -1.821203321457891E-002 -6.121879660193111E-002 -0.248816717106716     
 -0.131944734312855       0.433205646691869       0.380920047876030     
 -0.214022637603999      -0.406923762647868       0.192164814073653     
  0.111722150568061       2.107704933452112E-002  2.258486177945602E-002
  0.187226427154199       0.223821714081503      -0.101818259160307     
 -0.393787540789479      -7.880276300342254E-002  0.747094160046386     
 -0.156188380333466       0.496766143613826       1.308465678900001E-003
  0.428658461713114      -0.114508343562869      -0.449641611170230     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.18195648301363      -0.707597053143660       -1.14325843300959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.606018583174771       0.498495950042343       -1.26593446643777     
**************************************************
     Configuration num.    426
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.467175371526228E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08945325806306       7.816851158250901E-002 -3.918431332588560E-002
  5.239754223480305E-002   8.07550686472931      -1.966670940786303E-002
 -3.650764685507334E-002 -4.173517108272447E-002   7.76694738154847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.842611769870360E-003  0.250400161016044       1.864730493416495E-002
   4.12431076755665       0.221010814613496        7.68842715147878     
 -8.684988438686132E-003   4.19155070110703        7.70759131486894     
   7.81629402776933        7.99894110293756        3.75807488821328     
   4.05123406920671        4.33451103682001        7.68628019714794     
   3.67279957469067        7.97816916165460        3.74887111369832     
   7.82387372158450        4.01075236282421        3.81217989123020     
   3.76665807977531        3.87145814459323        3.79118209311445     
   1.91788608997163        2.09781103880617        1.90646662035754     
   5.93292021773993        2.13659260303156        1.92590959503637     
   1.92330493453799        6.13727148915465        1.84171020902497     
   5.93973958140121        6.15518885833427        1.90094183511436     
   1.87552393704932        2.03323156326528        5.79338873055973     
   5.93985996337214        2.08930533203313        5.76162887264908     
   1.85465021485871        6.10514844233650        5.78615104336585     
   5.92990406373057        6.14157145165791        5.76615536938407     
   2.18080367283533        1.66619781955039        7.73051391369596     
   1.59395062398838        8.02168500446016        2.20319404809751     
  1.594152128201651E-002   2.42260347592841        1.59211239718155     
   5.45941869487575        2.34027481987606        7.69548272223572     
   6.30432160097601       0.295574679849261        1.58934068474115     
   3.79749610178591        1.76643397640602        2.20574712480978     
   1.40234982553769        6.36651968592990      -1.631129825374642E-002
   2.27959383004667        4.29387251270298        1.55527420870424     
   7.81658245727819        5.89937678173894        2.21842376368107     
   6.12530248371472        5.67327455023403        7.71421461206534     
   5.62768266268560        3.99751632696394        2.21368284031088     
   4.08540912201647        6.51532372683249        1.53140219068806     
   1.65553769625327        2.45923425922543        3.81909197459507     
   1.52790908378431       0.142205842386941        5.37121771606591     
   7.81840794487341        2.38548860870100        6.14081833519542     
   6.38871751871562        1.90361021382423        3.85544912290067     
   6.26625100667706        8.01899579794036        6.19930021758151     
   4.06506485978841        1.68369979972546        5.31552922412881     
   2.36658690450010        5.89947748131889        3.80820827848499     
   2.16101490211945        3.95965802115596        6.07552755730339     
   8.05848750062042        5.79015725594948        5.44594861792424     
   5.73340724972435        6.63774107500051        3.79527319469955     
   5.64478364935561        4.20693421581060        5.40550438366621     
   3.71829517058056        6.39589705496195        6.21014400689252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.027472506190     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.123484580037534E-002  0.428682689735507      -7.393030678554904E-002
 -3.298578315530525E-002  8.229157390791378E-002  0.184059410475417     
  0.271308167219826      -0.129560753700155       0.164901978611771     
  0.204932066328247      -6.144497420265308E-002  0.140561740226449     
 -0.324680496096110      -0.327869439982866       4.465415026597679E-002
  0.133490324263563       0.119313133525304       0.241069391799644     
 -0.317567926573342      -9.473189346035237E-003 -6.747618106345399E-002
  9.531764744125736E-002  7.502415005033727E-002  0.313519692602011     
 -0.278967583518241      -7.823328955099293E-002 -0.576419299125777     
  6.061165632053871E-002  6.198408714053184E-002 -0.488117976854786     
 -6.374094682753907E-002  0.127380530514622       0.660136296191245     
  0.139658738446834       6.533518503762109E-002 -0.218344402907764     
  5.835246983980398E-002  0.171493382840769      -0.218090941042228     
 -0.342360930093390      -2.356652059291457E-002  9.553203240811379E-003
  0.134886254332205      -0.128897447036068      -1.871484541546474E-002
  4.103785115962311E-002 -0.193603483458731      -0.211937894918817     
 -0.283339879235942      -0.210844878088792      -0.192643723053483     
 -0.116113207273844       2.335438198474060E-002 -0.119511954791397     
  4.985523720073200E-002  9.317068080183644E-002 -5.549782180803507E-002
  8.965428185092027E-002  5.691854706624855E-002 -2.575872105442389E-002
 -9.569970438727808E-002 -0.473977767371183      -6.829789936139734E-002
  0.137055650467081       8.242087178174054E-002  0.103407334764219     
  5.383190261997255E-002 -0.120192355357736      -0.518198563801053     
 -5.518776845650069E-002 -0.607098012507340       6.456279218721239E-003
  0.314484690370483      -0.315990122717192       2.655621835423865E-002
  0.136037610539750       6.264863731479102E-002 -8.500369225133348E-003
 -0.130178237723800       0.379055259796367       0.116875383628764     
 -0.234087167921000       2.546444087163674E-002  7.460203352336536E-002
  4.143654819168711E-002  0.225468203495734       0.225497999841905     
  8.044777214895030E-002 -1.049411293266510E-003  0.442236657171685     
  0.185283024483025       0.105273437585675      -7.737208761877426E-003
  0.257176493214955       1.126424030702960E-002 -0.160166299143784     
 -7.622489695812390E-002 -5.479764574336861E-002 -0.321652107948971     
 -0.165696770787917       0.403248521859297       0.501326741905872     
 -0.196804527590466      -0.351103196134087       7.356439574540417E-002
  9.980777394567039E-002 -0.135026773008815       5.181154325358364E-002
  7.776392944750342E-002  0.210483651743372      -0.228337441020132     
 -0.295854666172716      -9.141482913740126E-002  0.558116327325874     
 -0.148422450478632       0.467328789235003      -1.565504932111637E-002
  0.418763627340409       3.393497968472108E-002 -0.344194111217503     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.10253651251044       -1.77817405946369       -2.42268614267867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.572643457878173      -0.281374617432827       -1.03318961940864     
**************************************************
     Configuration num.    427
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.521588231174166E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11885433920922       0.178079156302124      -6.673277685035700E-002
  5.263970771077659E-002   8.04864534836420      -0.108862441280691     
 -3.667954505764075E-002 -4.193168336194889E-002   7.80351846759004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03374436074717       0.533356047077896        7.64534899171224     
   4.04945581632133       0.318398734081597        7.67792085360662     
  3.867322030690271E-002   4.29687389828845        7.65449817102233     
   7.80978188242926        8.03926348477317        3.61590396210985     
   4.01824200129360        4.38116671712455        7.50890559567068     
   3.62786580832644        8.01828322264479        3.69198889502244     
   7.68288839302472        4.10604629788448        3.74067675616082     
   3.70228444979158        3.97765488153740        3.71497042153900     
   1.78823172958976        2.12880853172328        1.80185743417435     
   5.89559173587396        2.24979341273461        1.73958357301923     
   1.82588889238339        6.11295396806799        1.72915981043350     
   5.90023244768281        6.20173259180386        1.71584038405105     
   1.81762792885927        2.12871421308280        5.66520517477210     
   5.90900103439235        2.19197516256599        5.67089484997226     
   1.80103558879592        6.10041812217321        5.65945641721962     
   5.89035790391788        6.26788650184689        5.56854433993023     
   2.01495429247006        1.72700255300038        7.68654162496421     
   1.49870758905767        8.01418016259749        2.04905490702663     
   8.03038545245503        2.68618842547954        1.34252538858229     
   5.41012300275109        2.38032894688089        7.59587704285734     
   6.30664063605134       0.356371033192675        1.47525530290256     
   3.71778306358192        1.79290467412645        2.09631490997510     
   1.33619327199832        6.37617637722898        7.64387164195001     
   2.26625926299077        4.28550346270036        1.30272200610952     
   7.80269756545072        5.89787526604642        2.13940368301791     
   6.07825822890534        5.78362420377056        7.55214659469891     
   5.48878064196276        4.11543858051186        2.06403091272711     
   4.00742214163976        6.62448424552591        1.39845785747181     
   1.58065615278054        2.55673280139671        3.71179634738783     
   1.44111767055338       0.261867575096816        5.35166381361635     
   7.79552728431847        2.65105865747845        5.95347886595013     
   6.31562282658373        1.97726341424615        3.71031357553624     
   6.20041715724486        8.15016970858271        5.93557094421839     
   3.99904709951377        1.92295969641430        5.28575474734312     
   2.26770255220507        5.95736885848905        3.64001985868978     
   2.11908898110490        4.03147557592500        5.95032538143161     
   8.01025739356516        6.05531038273766        5.29150173136910     
   5.63995838194134        6.64489382331315        3.61850743135349     
   5.63238591880058        4.39049035582237        5.26515755474720     
   3.68527891268018        6.52482133617708        5.91595587606788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.896478314527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.513136679837286E-002 -0.312886121284721      -0.171275586741618     
 -0.108673929636403      -0.182699598444920       0.313776693388080     
 -0.324245078202952      -0.367922980449588      -0.110133299415136     
 -0.211516614259810       0.105053939139989      -0.269961734125472     
  3.455746457252330E-002  2.101751067740325E-002  0.531482060893920     
  0.113406206235512       0.317858369585705      -0.666396041256907     
 -0.139971846664929      -4.638211470418380E-002 -0.192260830203490     
  0.258983122472328      -0.241583296955332      -0.473330688361037     
  0.822335513471742       8.842824788856463E-002 -0.119212158676247     
 -8.995613103093422E-002 -0.331099226539988       0.533189104657674     
  0.395872747707118       0.813475380010809       5.862563777769050E-002
 -0.214315968029659       0.452583894487399      -6.168632381290257E-002
 -0.176091063373463      -2.931844759026402E-002  0.276974047820601     
 -0.306493982687127       0.192438682872932      -0.534830275523370     
  1.863434101465275E-003  0.786934898966479      -0.260424651494730     
  7.301970529043952E-002 -1.748223226457933E-002  0.452480810259068     
  0.155673462118902      -0.259679732712110      -0.669522674888539     
 -0.252458864697528       0.188758901569341       4.407794926867133E-002
 -5.365494116314910E-002 -7.313945775311148E-002  0.340377927650921     
  0.114440775501284       0.237471281612499      -4.312558548548957E-002
 -9.399294378036185E-002  8.887048654629656E-002 -0.209833470198256     
 -0.139643706070152       1.698510074491813E-002  0.129344864335112     
  6.733578896771712E-002  8.104890442790039E-003 -0.474341933897841     
 -0.236215171783612      -4.379216596428800E-002  0.429553897854109     
 -4.143581387889656E-002 -7.676718380702957E-002 -0.536725539886885     
  9.560865364523634E-002  3.292280419568148E-002  9.908554170232337E-002
  5.997499896266552E-002 -0.109208749545052      -3.860744812698811E-002
  0.226728442884407      -0.175538209187360      -0.170251086374968     
 -8.133794838474885E-003  0.150558845256897       6.126056190334257E-002
  0.284324529470043      -0.154369630570336       0.204256539173328     
 -8.025362102670601E-002 -0.241424179136395       0.258092822453920     
  0.192961425596556       0.225123582173453       4.818326937689339E-002
 -1.560607904309941E-002  4.221069830974710E-003  1.132122761803022E-002
 -0.302084439322054      -5.359204853978464E-003  0.247569062712218     
 -0.114921787966968      -0.477836054527363       0.487650509604635     
  6.289515134774668E-002  0.172580007724246       0.112022273131659     
  0.244328103537391      -0.367230376322687      -0.182788513233507     
 -2.807476463494103E-002  0.184615424242545       0.446120332367871     
 -0.414369330212074      -0.407728091158430      -0.101629436882113     
  0.234170930371469      -0.192235699665108       0.239358152733979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4496850243661       -2.17851615300981       -13.7063431769864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.747528613679923        4.68474211601530        1.09184977188729     
**************************************************
     Configuration num.    428
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.521588231174166E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12277328248089       0.180985256160932      -6.522966200838251E-002
  5.259671810753944E-002   8.04296315742776      -0.107536659955400     
 -3.668474203088419E-002 -4.193762448897535E-002   7.80462411589150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02963459073241       0.536944987700020        7.64782700796030     
   4.05274532662383       0.321571590075684        7.67708330222184     
  3.302304213619845E-002   4.29547791785891        7.65825413389635     
   7.81596083487003        8.03538309081026        3.62069757417607     
   4.02086783932969        4.37948421432875        7.51175190616680     
   3.62390376219162        8.01222733357785        3.69040109278844     
   7.68956880565855        4.10184250653881        3.74340878607540     
   3.70108435047360        3.97933940447846        3.71585361969102     
   1.78831925224957        2.12844028011883        1.80047204079200     
   5.89286999795848        2.24797002316583        1.73055290063008     
   1.83026149461510        6.09917387876570        1.72595716465360     
   5.91006851850434        6.19885166114834        1.72401228911354     
   1.81318869815969        2.12446918915550        5.66015270507057     
   5.91005585055224        2.18917568407027        5.66561540818341     
   1.80340455739511        6.10618893166130        5.65487133779728     
   5.88646620830469        6.26899997926790        5.57575060967357     
   2.03281088449639        1.72140783529993        7.67608591821882     
   1.48099459134659        8.01634470154448        2.05473855337544     
   8.02551426394616        2.69120571193733        1.32655304202345     
   5.42038629664520        2.38802424475736        7.59783239564273     
   6.31287780154555       0.374844741282750        1.46698126625671     
   3.71364236731235        1.77632422898391        2.10451042986161     
   1.33285049426446        6.35596251136662        7.64958741492261     
   2.26447467286378        4.28335084613713        1.29968662856109     
   7.79713906120649        5.92749624785105        2.15197218830254     
   6.07212730377911        5.77527193664878        7.55043989469849     
   5.50400651380243        4.10645673044828        2.07230419531899     
   4.01999087123940        6.62912781155422        1.37809642593823     
   1.57993827869022        2.56612233269415        3.69719302911945     
   1.44692887944128       0.262063740224003        5.35702743329960     
   7.80442433466684        2.66627733332599        5.95481289069456     
   6.32045785030394        1.98639149788678        3.72145386809253     
   6.19901948178937        8.14735260611699        5.93112635314152     
   4.00551304104163        1.91091199063008        5.28581062988359     
   2.26465712583622        5.96044751811213        3.65442465487556     
   2.11568372267768        4.02367377933938        5.92656429726319     
   8.01602186269640        6.05184533334908        5.29997182592123     
   5.63568473807493        6.62999821525240        3.62741129159413     
   5.64714992933825        4.39818834676314        5.26239228150501     
   3.69049289177913        6.51674557040558        5.92122418886167     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.865124036362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.749115035061890E-002 -0.297584452092700      -0.191490842505373     
 -0.120461486444893      -0.184863317761572       0.228898908221530     
 -0.368646502751621      -0.352367097267515      -0.296548610153093     
 -0.264131200684539       8.806140085179009E-002 -0.246307972175975     
  1.462836845633996E-002  5.854671165774297E-002  0.393745257878924     
  0.178395559075127       0.337167049496494      -0.621127735285026     
 -0.223876075200403       5.263553150235994E-002 -0.125335845899025     
  0.322908203058504      -0.260257968185356      -0.370819522486081     
  0.744536230205899       8.452361583277133E-003 -0.283791859845607     
 -6.118284829506542E-003 -0.218388047194362       0.722394014947422     
  0.298173212413326        1.13786862156911       0.184842945894109     
 -0.389756394181917       0.486383364130081      -0.152624177773751     
 -0.115737990772560       8.739062745983395E-002  0.288946955392953     
 -0.228894001136707       0.272872597545641      -0.447426026859455     
 -5.813878202267523E-002  0.632272891053911      -0.105387529129930     
  0.145134936122639      -8.467760503478128E-002  0.371097105855650     
  4.419782893873911E-002 -0.208476214634443      -0.475849325776246     
 -0.131670037773076       4.714038504382490E-002 -3.814352714667416E-002
  0.102358466123816      -0.127483227548162       0.434815897753095     
  5.748088255222655E-002  0.225748960354458      -0.123002082801574     
 -0.121648634247301      -8.316927966035402E-002 -0.168228886157778     
 -9.546430973994720E-002  0.123669827956861       7.521854313295280E-002
  8.600387793760104E-002  0.119442286773628      -0.491729479297266     
 -0.173995071699750      -0.134912451655947       0.483701999159405     
  8.653578061852399E-002 -0.233671390537173      -0.552119115306223     
  0.167323531053064       7.397675997863064E-002  0.217576198171050     
 -4.177810510158909E-002 -1.176496578490138E-002 -8.387330100400925E-002
  0.145073427898389      -0.282254576472126       3.507258053271288E-003
  1.072292084208056E-002  6.796618785278387E-002  0.137152714981548     
  0.223915817030397      -0.212669429220594       0.136815846677108     
 -0.126831649914723      -0.355613489374595       0.220939960806537     
  0.204744109402397       0.148337695020462      -0.106502912093985     
  4.308674121252205E-002  3.208965182379143E-002  9.237511215051890E-002
 -0.354740874201252       6.177707609865683E-002  0.215846577793727     
 -9.622102669898450E-002 -0.512551605776053       0.219921898209023     
  0.157919776968446       0.227896254043692       0.217582443358660     
  0.238752174399286      -0.299634741781338      -0.208525825547248     
 -6.268057710813053E-002  0.273712222688841       0.328964021202575     
 -0.529928978262178      -0.528376169890139      -8.156318346934711E-002
  0.195872631348853      -0.185273029034438       0.230803022657674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9167470636826        1.50582166429339       -12.5582522533657     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.520450429523913        4.22755688853566       0.317799405611535     
**************************************************
     Configuration num.    429
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.521588231174166E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12519832434508       0.184226450579669      -6.486277819087746E-002
  5.255842178157000E-002   8.03740599444524      -0.107043242211204     
 -3.668615112394286E-002 -4.193923534985353E-002   7.80492389833689     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02448419683403       0.540439397094169        7.64769831563134     
   4.05507415448563       0.324568624869974        7.67523250123425     
  2.719923723888375E-002   4.29389016625306        7.66034906338068     
   7.81992480377280        8.03180167426394        3.62300511580907     
   4.02234089435006        4.37835065636656        7.51299988071556     
   3.61953208517065        8.00672434652486        3.68582106819686     
   7.69426721780984        4.09779103532018        3.74390187309782     
   3.69977545407904        3.98099391418502        3.71481808316919     
   1.79122472743022        2.12878564410851        1.79682630007299     
   5.88938435502361        2.24533725973864        1.72300276397563     
   1.83539547814427        6.08953118285444        1.72220819558509     
   5.91741309896371        6.19860058642933        1.72976169898287     
   1.80843817915077        2.12013417362248        5.65556229707811     
   5.90868353392914        2.18778825558730        5.65685010666511     
   1.80446900170408        6.11431906095094        5.64855539696081     
   5.88162313510915        6.26989809917021        5.58275946620104     
   2.05024393265854        1.71237629041127        7.65905475082262     
   1.46071662356727        8.01901704358369        2.05814839472547     
   8.02042920047644        2.69472408719461        1.31560429982859     
   5.43013339328132        2.39858708686192        7.59703925019088     
   6.31659860825496       0.393391939223283        1.45437325239026     
   3.70675052094816        1.76263242478481        2.11235571458239     
   1.32925335548076        6.33620440153721        7.64784417232180     
   2.25914970537787        4.27970664121145        1.30315655135311     
   7.79062482002188        5.95420953739106        2.15438974337582     
   6.06646006360485        5.76901260111231        7.55056552263065     
   5.51784622940656        4.09792425692613        2.07937747939369     
   4.03465798436878        6.63173508046545        1.35761499783097     
   1.57757667383087        2.57619085044384        3.68136517338698     
   1.45526709600799       0.260710962350499        5.36273428083503     
   7.80876366260450        2.67726214197333        5.95797421407558     
   6.32658400505151        1.99679625230545        3.72909731564434     
   6.14466174844262       0.109684210806092        6.03233606224159     
   4.00648433960387        1.89934188724293        5.28606892558849     
   2.25817115138256        5.95789933215111        3.66839191861842     
   2.11447001699452        4.01804003530114        5.90475748980329     
   8.02353438109131        6.04518113327710        5.30155274307769     
   5.62903015893096        6.62027812252125        3.63857562410505     
   5.65376797965518        4.39940805430829        5.25739991770344     
   3.69873007735224        6.50654431498861        5.92787947718390     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.833565527035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136207986467658      -0.274412563163327      -0.211716074698118     
 -0.100043367879077      -0.170980578327738       0.111982280165021     
 -0.404972977584837      -0.357078241699987      -0.424287040519247     
 -0.306014693142713       8.478778058613753E-002 -0.200867698370881     
 -1.508266026946732E-002  7.717014300404117E-002  0.278751639089290     
  0.227521544062593       0.340536763864642      -0.532909561571262     
 -0.267485224264143       0.154010082287831      -9.843967842316886E-002
  0.360742203764871      -0.278735963762344      -0.267094211997732     
  0.611689072338302      -4.834716729152901E-002 -0.423788765463205     
  7.816600423909321E-002 -5.479968899149336E-002  0.842135648945084     
  0.176715973888966        1.34777102926596       0.269921007361620     
 -0.517946380901399       0.481622633230064      -0.197195612635373     
 -4.244831780271580E-002  0.217590188994334       0.278253104808265     
 -0.179496185050516       0.343661899193691      -0.308708590556921     
 -4.484065124157254E-002  0.447065819002741       6.370643835710124E-002
  0.200304856046302      -0.178728834396928       0.288652043036030     
 -6.718952060540925E-002 -0.126285559227058      -0.229852546922241     
  1.559924237205961E-002 -7.255290962312684E-002 -0.117006166038565     
  0.251023076954096      -0.167440819143571       0.475005932928482     
 -9.301595899796084E-003  0.197131711727692      -0.179701476250047     
 -0.159380415077687      -0.276167947777128      -9.801112264090137E-002
 -2.323753551296243E-002  0.200232599771607       9.145601308765641E-003
  0.125147257054199       0.225925220442791      -0.445475823992748     
 -9.583648709775136E-002 -0.196435867799422       0.479029311096200     
  0.197070421028683      -0.368085333959615      -0.521993922948783     
  0.242493722798322       0.101974785759992       0.264137400201190     
 -0.133916129415056       9.033452366970984E-002 -0.118530684284737     
  7.410652218473601E-004 -0.364283400149925       0.181010916963410     
  3.232806955376354E-002 -2.137411461456498E-002  0.230947444329846     
  0.143534780156505      -0.271805360140104       4.508453710145027E-002
 -0.143467203299718      -0.442058578657978       0.160862088017257     
  0.194801499355576       4.744928876177679E-002 -0.247281968510509     
  9.778526533498547E-002  3.164332065964665E-002  0.158260634360318     
 -0.359170374273634       0.107753680365010       0.163665472689197     
 -5.898091317774546E-002 -0.477281793185384      -5.627880799811415E-002
  0.217740869094465       0.243580877784821       0.314123491252195     
  0.172021489193023      -0.213747086048226      -0.219955813607831     
 -7.075487528002122E-002  0.331062196268672       0.150062750066159     
 -0.583968128408295      -0.551772733131966      -3.640094697492863E-002
  0.107054597453985      -0.160712417828880       0.200153774750263     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0079115466714        5.34553415969303       -11.4708018198376     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.238326094860701        4.03490282340003      -0.279232089902360     
**************************************************
     Configuration num.    430
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.521588231174166E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12722964773650       0.187356438502374      -6.557133571404808E-002
  5.252729453001798E-002   8.03269653414716      -0.106909571225327     
 -3.668780149196042E-002 -4.194112203381410E-002   7.80527501167018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01878287285752       0.543266917023985        7.64596640259830     
   4.05677263958432       0.327034994811452        7.67310030582206     
  2.080332099271937E-002   4.29246310475479        7.66142822723145     
   7.82210095791080        8.02835105577224        3.62309173011111     
   4.02372301679237        4.37747687455825        7.51377597399311     
   3.61561774168904        8.00268870794352        3.67971574808296     
   7.69790009040885        4.09445149543598        3.74348615255873     
   3.69876214462916        3.98265934543617        3.71242026462219     
   1.79706406453202        2.12940597263590        1.79111486099323     
   5.88572622236392        2.24236224034910        1.71718171809427     
   1.84062441882161        6.08635004002976        1.71883270796794     
   5.92167938147965        6.20022711767631        1.73268066093740     
   1.80394671862923        2.11615341659334        5.65251532391749     
   5.90611018013621        2.18775878882393        5.64671552242724     
   1.80615170454095        6.12470902614165        5.64253280359471     
   5.87716363509610        6.27049791933632        5.59065128637684     
   2.06750312437902        1.70047507408887        7.64014082568899     
   1.44061277320499        8.02155591598485        2.05865562067221     
   8.02185347575046        2.69519423849159        1.31023351908319     
   5.43948663473111        2.41147177493933        7.59333300185407     
   6.31782099031129       0.408508702579365        1.43890749603604     
   3.69915454781298        1.75071347805339        2.11837057013058     
   1.32892924206055        6.32161360025249        7.64035527722520     
   2.25205624775027        4.27388457024442        1.31257251295127     
   7.78519480563437        5.97570784787575        2.14890004182088     
   6.06373005078217        5.76388022875987        7.55429962666201     
   5.52911873684716        4.09221277631350        2.08638425608956     
   4.05111723081998        6.62996674526401        1.33744549860350     
   1.57399950744662        2.58539246055189        3.66667833128324     
   1.46638508663545       0.255015228494770        5.36747637214066     
   7.81114545699998        2.68146759835056        5.96261825364895     
   6.33716605477653        2.00732125351721        3.73176596423972     
   6.14444306044560       0.117508902701925        6.02858896687388     
   4.00145054506146        1.88895542775414        5.28962036982669     
   2.24951667650933        5.94897814056720        3.67999147753882     
   2.11651259933208        4.01826416110374        5.88913969507233     
   8.03420072619726        6.03598858127124        5.29863005492335     
   5.62157295498358        6.61557883319642        3.65210580538803     
   5.65060197853929        4.39320857239318        5.25035046833769     
   3.70778520957374        6.49566941146573        5.93620236576334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.817963019035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228008076880636      -0.245037250906167      -0.229450925994154     
 -6.658613459101712E-002 -0.149595614616656      -1.889524048729964E-002
 -0.394097766553586      -0.360874670830912      -0.484394433558987     
 -0.324003569272325       8.556790387320781E-002 -0.148794632596441     
 -7.506528086577492E-002  8.964782833109464E-002  0.187014517931202     
  0.247022644577045       0.329845550969617      -0.412637329247929     
 -0.271134628427506       0.248536958877393      -0.112730555356675     
  0.351153574807259      -0.287798040060997      -0.167850578881203     
  0.445586125147799      -7.515924407801458E-002 -0.511430087737031     
  0.154607284554710       0.134585627006891       0.894674378743375     
  5.700114011582790E-002   1.38604521052236       0.287810071556813     
 -0.570064750184399       0.446996659369902      -0.192014287330057     
  4.231585801609924E-002  0.347964372671988       0.239192984134999     
 -0.162076577780923       0.394231376706315      -0.161181866777028     
 -9.108051224449900E-003  0.244314964296935       0.218111630590269     
  0.230808405894467      -0.287382284215809       0.203799152541545     
 -0.174217780452493      -3.030777503551045E-002  1.447099799800906E-002
  0.169709116961099      -0.163438878002690      -0.170634001301495     
  0.328940123658162      -0.181499491465529       0.453957444183295     
 -6.133179693840061E-002  0.153799536331291      -0.173056136958189     
 -0.203867758169149      -0.449961375881226      -9.714065692324298E-003
  7.858302293958908E-002  0.246024131708451      -4.820069214805842E-002
  0.155610987923589       0.297293573592266      -0.336472070594690     
 -2.108043287374862E-002 -0.182771161671098       0.428024837264811     
  0.274899300781002      -0.462093452820642      -0.465356749407838     
  0.311017318730293       0.120163061090365       0.228400695918274     
 -0.195165476777528       0.150818588836304      -0.155332153993115     
 -0.185682395471486      -0.405753426457384       0.347889573909280     
  6.330207671923357E-002 -0.113725200875300       0.338506281868565     
  5.599802412139079E-002 -0.286558967776371      -5.646422453308526E-002
 -0.142458811918140      -0.487940656436896       9.584948736903567E-002
  0.146085376235830      -6.921969259614566E-002 -0.347695562337197     
  0.134268222426915      -1.907110123258414E-002  0.193177528487157     
 -0.299326508243957       0.124611179719808       8.288732828608293E-002
  3.819258490657862E-004 -0.370613446527458      -0.302002214925065     
  0.231021867021252       0.171572463108960       0.381423224067667     
  5.367961248070739E-002 -0.126132702064529      -0.215186535584309     
 -5.529871997623519E-002  0.366354689622459      -5.427039980036435E-002
 -0.562983536902980      -0.468064855860499       4.296520109552385E-002
  2.062971815299608E-002 -0.116897544356783       0.156420698562453     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.6077710090166        7.51423378067027       -10.5932650936495     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.35639843273741        3.91779635394145      -0.719950511136141     
**************************************************
     Configuration num.    431
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.521588231174166E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12900128540443       0.189679484370664      -6.681738890067573E-002
  5.249879339971715E-002   8.02855418016110      -0.106551474305804     
 -3.668663475767178E-002 -4.193978823503092E-002   7.80502679069195     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01300230087577       0.544998139607532        7.64266888883033     
   4.05791193232885       0.328622031424524        7.66988265555677     
  1.348373848718124E-002   4.29088567583199        7.66076959681127     
   7.82295824150749        8.02473136022610        3.62157661702018     
   4.02478269122466        4.37679589049235        7.51412494360152     
   3.61201173613504        7.99989899190376        3.67226643213730     
   7.70065854240236        4.09117773441919        3.74204890418614     
   3.69798188711849        3.98386584584655        3.70919598258934     
   1.80421012139174        2.12932347246010        1.78240737127012     
   5.88158077688413        2.23911009202368        1.71425026971188     
   1.84619124857789        6.08987199462887        1.71646054903978     
   5.92357723418682        6.20309895955021        1.73369523450149     
   1.79926117518335        2.11319516286309        5.65075896417983     
   5.90251159702807        2.18844895461493        5.63566985677759     
   1.80791849087358        6.13660389526078        5.63663779332169     
   5.87439969753872        6.26950941980129        5.59876145746004     
   2.08234908653716        1.68725592819074        7.62133157786963     
   1.42374179617053        8.02224428287538        2.05800149335640     
   8.02998532937023        2.69183604505434        1.31118704230419     
   5.44823725278541        2.42777024535118        7.58618694625200     
   6.31711925696543       0.416386145705358        1.42142634014458     
   3.69038176589601        1.74399564690940        2.12246752480078     
   1.33132138485611        6.31346684320602        7.62830153174162     
   2.24433824878717        4.26597672377055        1.32766289807469     
   7.78324153575622        5.99063906877422        2.13584694745910     
   6.06431059631264        5.75888346157241        7.56108179454167     
   5.53784718257318        4.08872507307619        2.09259549452282     
   4.06560239162649        6.62565803373939        1.32108880005314     
   1.57138925545142        2.59270159378511        3.65429591715597     
   1.47753883856106       0.244760906121669        5.37140815224421     
   7.81188696239751        2.67969445759327        5.96907142453959     
   6.35035278536127        2.01646939499997        3.73000573107414     
   6.14678239958052       0.123834672036099        6.02775033548454     
   3.99188263978298        1.87912850631635        5.29384868769262     
   2.24088222191236        5.93444110258676        3.68519467049082     
   2.12223459012317        4.02104740158229        5.88024965604659     
   8.04871159558785        6.02492037243069        5.29171896447309     
   5.61243666187789        6.61487643749818        3.66789664161004     
   5.63830245193433        4.37974239029633        5.24316396541884     
   3.71538620265747        6.48336677701131        5.94498445154273     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.823547836080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.320717941382892      -0.222062570688908      -0.247331387085532     
 -2.846689396165870E-002 -0.129651079034824      -0.145572317156553     
 -0.324849019880012      -0.352959238799088      -0.467013503479366     
 -0.315557870779204       7.958211614670926E-002 -0.101395076953133     
 -0.165661003896439       9.702398947715142E-002  0.122891427056264     
  0.236116434120708       0.309999838060447      -0.278085230176082     
 -0.229594915582703       0.326574155478267      -0.162537635387087     
  0.290659506836424      -0.290393507287476      -8.971719501176362E-002
  0.265701108257852      -4.874279905836555E-002 -0.501033359675026     
  0.224129026294002       0.301713885855136       0.871488115671482     
 -4.690904871045935E-002   1.23987375914341       0.234606396797404     
 -0.551880127564728       0.393760220795711      -0.158208470571376     
  0.132411927947585       0.438364519241201       0.174108484870398     
 -0.169324957540101       0.422575203915252      -1.198220531573048E-002
  5.983398111808781E-002  3.260777527099146E-002  0.341536545667072     
  0.222196755587568      -0.405243384331418       0.127720889665371     
 -0.261383953816789       6.105198555057924E-002  0.221306999684006     
  0.307710949706005      -0.205103257295072      -0.198579187103951     
  0.319647695290889      -0.169697835435097       0.376485512227465     
 -9.343762137229895E-002  7.367620369634532E-002 -9.783105084171309E-002
 -0.268088925182159      -0.540425136836430       9.837885861863277E-002
  0.223355851403827       0.245308324149716      -0.102521818937415     
  0.170798486017442       0.324743415670742      -0.184793330486042     
  4.061107765820916E-002 -8.527264456852560E-002  0.328603070676694     
  0.286912704368296      -0.516184464854622      -0.376192328651997     
  0.358419596579749       0.133888875820663       0.121295893694597     
 -0.217967427574824       0.173638714894665      -0.187776171151593     
 -0.365727977235697      -0.409455516935267       0.480807407365953     
  7.775454467944529E-002 -0.203446643009432       0.446390022212351     
 -2.883697488236479E-002 -0.236458973250533      -0.162140502535589     
 -0.131350718625183      -0.500617436946836       1.834157967027422E-002
  7.318538892217553E-002 -0.193106842536595      -0.410817254222764     
  0.147272680284856      -7.035933793894260E-002  0.198739646887559     
 -0.186498087566778       0.113507056506531      -5.932133823168771E-004
  6.601288464259464E-002 -0.210857807088104      -0.453790741027642     
  0.202223743314080       6.645129203978027E-002  0.422420978475691     
 -0.123617902481161      -5.397330302501730E-002 -0.203353058033318     
 -1.461194699057594E-003  0.372749945382428      -0.269101742078653     
 -0.466146037383077      -0.301969902362598       0.135527159146723     
 -4.379160707681486E-002 -4.971241637366566E-002  0.109879813546032     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7444515492745        8.07714854573639       -9.88719666532212     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.61019769923109        3.86815866745269      -0.957140797571453     
**************************************************
     Configuration num.    432
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.648176383418220E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12547210623189       0.184227523789536      -6.362194201416077E-002
  5.221919650367728E-002   8.01118114859297      -7.074238756068507E-002
 -3.657769450139242E-002 -4.181524884054796E-002   7.78184991376068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96640270380710       0.518533110433749        7.59408017793383     
   4.05796115768940       0.315341445760924        7.60218211884156     
   8.07243137166179        4.44321595456152        7.56401462893049     
   7.78863199825599        7.98085800833102        3.63007141722611     
   3.98566073453309        4.37632841808127        7.54209712384136     
   3.59446735631586        8.00052472626253        3.61494742002893     
   7.70851453019368        4.07649069437333        3.70884688117726     
   3.67893899343864        3.96255454300566        3.67302285723528     
   1.86391899409603        2.15283297210976        1.70568381503131     
   5.85798506254863        2.22766829768721        1.78472418118366     
   1.85500193987573        6.19516936585778        1.69821895040348     
   5.86665648969593        6.26054469843974        1.74870505216402     
   1.79358242722233        2.13190592439110        5.63992642446938     
   5.82408539724605        2.21657796916323        5.58905843508781     
   1.83944019873127        6.15964714872516        5.64947086011321     
   5.87273825713292        6.18560365431319        5.65030357306499     
   2.01174679761517        1.67430595014349        7.56621284591677     
   1.44526931389371       4.964124253970347E-002   2.09914820827712     
   8.08865697018333        2.63000069495400        1.38236693703978     
   5.44382555137303        2.45054234766803        7.59708291967107     
   6.12178729330797       0.332530714937556        1.40378837816907     
   3.75900114149208        1.80411476572179        2.02845898537714     
   1.38581706407638        6.39688430986921        7.58082432752020     
   2.25209472220366        4.30539509450867        1.45163119601732     
   7.75874864827186        5.85169731876596        2.03330891665163     
   6.15473084151745        5.80186022679672        7.53743322972735     
   5.52042965927006        4.10591209720276        2.09532968945468     
   3.95372333239608        6.51497099215435        1.47842969175593     
   1.58438374253829        2.48004890954470        3.77293252957647     
   1.49718160711143       0.194729644025554        5.27243628854436     
   7.74511490763569        2.48027148739123        5.96931260398951     
   6.36955120656547        1.93359693391409        3.65585434871194     
   6.20038972670140        8.08874793226065        5.99098712455145     
   3.97835411157932        1.81828121196046        5.25843110791984     
   2.25514064554603        5.91649541609330        3.66244097453275     
   2.14517219792672        4.02851851349428        6.03630560423956     
   8.02288872678704        5.92705409626688        5.20524085487694     
   5.65254208692417        6.70646825286537        3.71822150524734     
   5.48662732049567        4.30718439669121        5.31796845344756     
   3.73633136586597        6.45311319517996        6.03744772801363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.895727695643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.110508865754459       3.264179946287089E-002 -0.107164681494815     
 -5.237282781537546E-002  0.115593468292269       6.433288219969473E-002
  0.428363754422448      -0.358933325019753       7.490034389387436E-002
  0.219430868767169       0.196790457099470       0.149414578502750     
 -1.694830497380230E-002 -9.258857965096425E-002  0.405739100712890     
  0.166671421924465       0.314891280167238       0.202445858739939     
  3.643710868649758E-002 -0.105018091145235      -0.471892984695483     
 -0.131533599879615       9.078038536260749E-002 -7.725113213374291E-002
 -0.311214316977535       2.592333401887513E-002  0.526728364975145     
 -1.982623703271932E-004 -7.129363417741348E-002 -0.555454779526925     
  2.652941096778469E-002 -0.513307476921621       0.322146946024199     
  7.557418064553202E-002 -0.477709904464442      -7.993731638614218E-003
  5.821806071885675E-002 -0.581095375823958       0.634352420457661     
  0.597811531646402      -0.477612117236136       0.504396323488361     
 -0.284853110356307      -0.339725956271841      -6.930404281273263E-002
  5.369633322414895E-003  0.730081383737995      -0.573223245512930     
  0.223774644658189      -4.778883595776077E-003 -0.183887788749346     
 -0.193884170116014      -0.213174121163938       8.673513222977924E-002
 -0.182336820305145       0.141403822726849      -5.379683926157630E-002
 -6.394847073369359E-002 -5.794843512520057E-002 -3.666652954505115E-003
  0.454250244837905       3.603301114927907E-002  8.968487169280442E-002
 -0.414655103134709       0.173444331970060       0.153189006670948     
 -0.303012069136202      -0.192688028243936       7.810481167196608E-002
 -0.303442325505686      -0.339722193672725      -0.186477370171516     
  0.202564277650314       0.376845658872393       1.903993512929637E-002
 -0.415486805644406      -9.551612613298878E-002  0.370682925061233     
  5.615806913815116E-002  1.673070239430599E-002  0.164404406754039     
  0.479672343781021       0.271271175329611      -0.427953135678370     
  9.396487307763850E-002  0.580089308373544      -0.849563368360053     
 -5.564727522387148E-002  0.186091488789939       0.169571353364512     
 -4.314825734668203E-002  0.542257288973073      -3.996130828467766E-002
 -0.197524139401568       0.360147269695931       0.144468205000358     
 -4.223093195380023E-002 -7.946181859510133E-003 -7.972123341686194E-002
 -0.210987749119637       0.238072553930650       8.295156451175716E-002
 -8.726924771547263E-002 -3.862245349632699E-002  0.140873566008936     
 -0.245188612917324      -0.104235203846465      -0.281652641745476     
  0.295066301716807       9.190864866698815E-002  0.293781837764199     
 -7.092690615381034E-002 -0.307268657641250      -0.104296330162691     
  0.236454687868588      -9.239981651533349E-002 -0.287442350732610     
 -0.102803771413618      -2.805433812402451E-002 -0.281701638210402     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1057486544115        1.96855637530674      -0.536005149390500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.26419710633412        4.64595341582148        1.14538285764931     
**************************************************
     Configuration num.    433
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.648176383418220E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12449608042018       0.183679931805773      -5.960910327760970E-002
  5.218920196914264E-002   8.01050147083818      -6.525706882184490E-002
 -3.655912813518975E-002 -4.179402395928584E-002   7.77789994706045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96405214018572       0.515395566130491        7.59201138513514     
   4.05679262655481       0.313126825571488        7.59406030385870     
   8.06921624475138        4.43757078613380        7.56538935481796     
   7.78366504193674        7.97806412465902        3.63483321117368     
   3.97821211671973        4.37653495512553        7.54936637325039     
   3.59555836445417        8.00306806615678        3.61136005936651     
   7.70985732505908        4.07673186218510        3.70437209510719     
   3.67476003692745        3.96127148989909        3.67082002574455     
   1.86777071253930        2.15890047821085        1.70992227981234     
   5.85852737292554        2.22516672285437        1.78685827836667     
   1.85461701808144        6.19438079623144        1.69554229621033     
   5.86087337421890        6.26428678355966        1.75178676870321     
   1.79762008811374        2.12760718500259        5.64397102355392     
   5.81741857064876        2.21508538386501        5.59398080316005     
   1.84047934517836        6.14988929750839        5.65343088862942     
   5.87475835498300        6.18411783776092        5.64678394122920     
   2.00656603873692        1.67838143942562        7.54694113560833     
   1.45692421494191       6.509852894939637E-002   2.10259163104770     
   8.06969907568781        2.63144919810400        1.37828044305782     
   5.44052425157394        2.43943891730479        7.61315413258069     
   6.10986789709715       0.334999249928881        1.41890810816632     
   3.75770015844850        1.81759372288696        2.02024360037411     
   1.37557711053729        6.40397273572273        7.58405342274912     
   2.24719995275275        4.30895176089315        1.44288685535084     
   7.75472215102527        5.83941723429153        2.03826232243768     
   6.14309783283479        5.80958769439897        7.53370960808020     
   5.52006573079775        4.10904590240462        2.10882432788965     
   3.95384224358772        6.51656085110560        1.48886840413692     
   1.59371916000736        2.47492807270582        3.76894135430888     
   1.49221105863790       0.202840892144277        5.26265421986226     
   7.73369556821392        2.47728677127451        5.96552606445846     
   6.34892068504123        1.93510097487532        3.67019196395652     
   6.18695476989410        8.08326607938530        5.99132041624090     
   3.98424624284144        1.81831379082586        5.25668063246858     
   2.25945874319927        5.93487900787549        3.68459064063718     
   2.12761624275612        4.02647733601613        6.05460256919089     
   8.01827323525554        5.91854826727917        5.21492634572140     
   5.66867830656318        6.70544844450335        3.72584094561627     
   5.49524715471880        4.31126090420425        5.32364344429235     
   3.73698503074806        6.46432098355540        6.03643733517339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.885648380347     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.852253380804448E-002  0.109147555167096      -0.155423894578829     
 -5.465405234628771E-002  0.141064455033516       4.831007586307811E-002
  0.324367640482629      -0.340076039176197      -2.023241726617117E-002
  0.249327757941773       0.270823792539378       0.208783290431379     
  0.132519427980113      -0.117115546377426       0.293570145735330     
  0.180803683771945       0.340635528210930       0.309288163905161     
 -6.258811526579251E-002 -0.181745422413029      -0.338983105316729     
  1.239370578987159E-003  9.417808602583852E-002  1.711695816788033E-002
 -0.503183323771786      -5.565181782445743E-002  0.347570734433697     
 -1.727836678705831E-002  3.956802496045815E-002 -0.397908507768362     
 -2.136626398743292E-002 -0.284495249206153       0.481518042240080     
  0.193559678117595      -0.564337808116907       1.670966206265025E-002
 -4.163609441140755E-002 -0.526212692648988       0.453063498081971     
  0.702991791168484      -0.416999586221281       0.498676893103494     
 -0.336460349649128      -0.170415864375629      -6.157024482586935E-002
 -3.352444137469779E-002  0.714142235282085      -0.478632284971354     
  0.235241152623715      -5.224153688237556E-002  0.100096928791574     
 -0.226751788535444      -0.401500502277848      -7.532622932954661E-003
  1.144928646425048E-002  8.693493920360978E-002  4.421906466914530E-002
 -9.691619676000089E-002  2.892601929785051E-002 -0.162438134063829     
  0.531266464548483      -5.673503346941295E-002  3.874532378184929E-002
 -0.414779024979131       0.178084694307564       0.188374270786044     
 -0.236360528549197      -0.216233045684824       4.943007554905322E-002
 -0.320053463438214      -0.350398726106874      -7.257451155289030E-002
  0.225480041452401       0.481146362720456      -3.159141203654035E-002
 -0.362109399483449      -0.145940403922776       0.503134118342496     
  1.472702004345368E-002 -6.894870914525741E-003  0.105195675313296     
  0.399063162927451       0.234874701625540      -0.435750234757005     
  8.155754678072334E-002  0.675657994746413      -0.811511133914568     
 -5.267916143338708E-002  0.102184275417818       0.224568399817744     
  1.318691879736798E-002  0.524885047806790       1.685222197738662E-002
 -9.946785548712071E-002  0.319836466759499      -5.095484145483059E-002
  6.477607994282850E-002  7.624044181169956E-002 -1.438048954430560E-002
 -0.367083280029173       0.261134297867626       9.853125163590189E-002
 -0.100455662309158      -0.211173939844682      -0.129695326442446     
 -0.154302783911505      -8.325938608243347E-002 -0.330986872497268     
  0.350314787656008       0.126419727387691       0.261897099986927     
 -0.186561136752204      -0.299077831922032      -0.222970662649952     
  0.112898165323422      -0.183542398572981      -0.321497552291447     
 -0.156313419831920      -0.140632543059898      -0.249893870317226     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3881765865151        3.79344092905818        1.55224444051105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.60615942880747        3.97247142724899       0.690428117021284     
**************************************************
     Configuration num.    434
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.648176383418220E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12367333341075       0.183219081421250      -5.493188965924475E-002
  5.215212457316917E-002   8.00954207344246      -5.864196757803197E-002
 -3.653742953356517E-002 -4.176921833830104E-002   7.77328360194930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96220808851919       0.512825587003717        7.59020307283190     
   4.05573051921143       0.310993822115909        7.58526336377355     
   8.06635924128426        4.43137402936768        7.56737786890586     
   7.77878899891498        7.97524866817132        3.64141369710477     
   3.97102999344572        4.37643227515441        7.55754405226049     
   3.59753123796902        8.00589657147574        3.60918886858403     
   7.71136635604106        4.07682127922644        3.70062898120097     
   3.67095252933314        3.96011163158897        3.66927069886233     
   1.86989028063340        2.16492353950623        1.71593126489046     
   5.85761039382239        2.22346009290602        1.78705449265808     
   1.85266928110562        6.19167862035459        1.69524037725494     
   5.85676009836945        6.26591433681701        1.75617725586576     
   1.80134926004404        2.12083909763597        5.64933419071503     
   5.81544535060174        2.21139016103191        5.60196536741595     
   1.84059550762955        6.14020644021172        5.65756725758607     
   5.87662679406382        6.18510628596423        5.64222133191848     
   2.00376536114275        1.68202232143702        7.52752796523505     
   1.46504482544477       7.202921791618519E-002   2.10783106701621     
   8.05038255741819        2.63504481216735        1.37610068521259     
   5.43754086977564        2.42995316390777        7.62599126585010     
   6.10447071587539       0.336599405167149        1.43581564254924     
   3.74869003316520        1.83320672775503        2.01749006205220     
   1.36119526804443        6.40717624421314        7.58568461025348     
   2.23847754942814        4.30793900629372        1.43427168544168     
   7.75269046794170        5.83488729049853        2.04613304244487     
   6.12557525102183        5.81566173253491        7.53717830489414     
   5.51940365085977        4.10996137550795        2.12622478207179     
   3.96176538032434        6.52086046619563        1.49463910155819     
   1.60350257783748        2.48168298445303        3.75526290123864     
   1.48737878029665       0.211824657290274        5.25611968354948     
   7.72354094364792        2.48219174172511        5.96197344708273     
   6.32779027481213        1.94008131118393        3.68437578317155     
   6.17398626809394        8.07852117531992        5.99326567608646     
   3.98582137016039        1.82224341589172        5.25587564003231     
   2.26331889543551        5.95050413743356        3.70815844280955     
   2.10847491009767        4.02369465757897        6.06756320063252     
   8.01975149787479        5.91218271283909        5.23000640278683     
   5.68131759415936        6.70028774467744        3.73343672413897     
   5.50609129339467        4.31294906799414        5.32511266528622     
   3.73704268101814        6.47288913441796        6.03279212017161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.896703202496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.256627771010235E-002  0.164225565335337      -0.181971144588177     
 -5.406720609780252E-002  0.137521524569113       3.685133409662005E-002
  0.222272645992114      -0.283466313478491      -0.112556180099729     
  0.265646927395059       0.339333630949956       0.247087912302905     
  0.248305915333774      -0.129261278205271       0.152925504190473     
  0.192211115236087       0.353800081885102       0.420775287086960     
 -0.159233245511259      -0.232264867390681      -0.204891942842684     
  0.123031148902692       9.664852626670095E-002  0.138414631359633     
 -0.709762273138288      -0.116772483952978       0.173260577441819     
 -1.724456433489464E-002  0.124316061284323      -0.183592909155277     
 -4.735230039233787E-002 -0.130315756241748       0.600842870975640     
  0.341854064381330      -0.623273392989157       3.964772304297372E-002
 -0.122632293271043      -0.360582302967600       0.125400401117919     
  0.689540290070317      -0.307021253066710       0.422636126550472     
 -0.366550087042078      -3.789388979730634E-002 -3.712504857417739E-002
 -7.747682195698802E-002  0.580965486865707      -0.309914739910890     
  0.229510363662770      -0.120500592763686       0.443788395242719     
 -0.242556900358306      -0.481079895026413      -0.103702952493969     
  0.183242512259934       1.109930836281650E-002  0.119830068919900     
 -0.127792383228647       9.039942711447235E-002 -0.295188600063955     
  0.560440111364776      -0.101257076945789      -1.889575452142173E-002
 -0.307010007563955       0.145010621019358       0.183932861046555     
 -0.141526822867874      -0.220739499357247       4.596709104410037E-002
 -0.310396120757512      -0.288957204952197       1.825569206851846E-002
  0.236268469346754       0.539761057054922      -7.347137636119902E-002
 -0.283662913984764      -0.193586022492705       0.534280725774822     
 -1.548188264891073E-002 -1.224325203484551E-002  1.206986683340929E-003
  0.198262413434365       0.185314450251129      -0.413430902509929     
  5.525707658734759E-002  0.662063449898280      -0.620983065756629     
 -6.082362215349908E-002  2.952397259703970E-002  0.242888702776999     
  8.664872679261415E-002  0.449485759331097       7.476606467155718E-002
  9.188366148191310E-003  0.236265313834513      -0.230214551842411     
  0.166635032221279       0.171024132233508       3.659461978816884E-002
 -0.446549815137705       0.248400135960622       0.122109887070757     
 -0.102923367982863      -0.342430885009974      -0.406915403436612     
 -4.911333508979206E-002 -7.574337701723831E-002 -0.338951716316838     
  0.332915269060737       0.160918027129616       0.196266783643654     
 -0.271562591497796      -0.260641570089606      -0.342698895969307     
  1.845803521128033E-002 -0.204430140646700      -0.301945854310816     
 -0.207246721648118      -0.216688232866342      -0.190244081541766     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7672887496586        5.22091625508835        2.98697654624036     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.24826789076889        2.79657004122164       0.135735885822598     
**************************************************
     Configuration num.    435
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.648176383418220E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11071976527351       0.164866440666990      -1.549290570019160E-002
  5.204725648033044E-002   8.02439034824783      -1.555157987807280E-002
 -3.643208256152242E-002 -4.164878674984784E-002   7.75087119087437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.95554609545229       0.492339169362650        7.58391390027781     
   4.02884895421720       0.287974795291945        7.52824461377900     
   8.04123248067515        4.36579851898767        7.57056214150692     
   7.74058394337459        7.99075083186531        3.69673248922235     
   3.91402934119383        4.38290040892216        7.61754639055632     
   3.62702246911170        8.05959346956396        3.62146843608731     
   7.70680974028578        4.06857874623235        3.67078447740771     
   3.65401656690753        3.97472734000185        3.68415723372267     
   1.75890241312303        2.18531927933727        1.75648409588962     
   5.83312604620957        2.23158539581386        1.79493964196183     
   1.79468207962249        6.17176129780511        1.76082850551406     
   5.89882272395163        6.20866564205628        1.77280150964159     
   1.79446635073560        2.09516654778591        5.65055554094274     
   5.82962396148897        2.18497530148261        5.67720336906794     
   1.78340382161703        6.10568620259989        5.67992216186319     
   5.85852614621587        6.21489529863304        5.63252267409486     
   2.01190904073431        1.61556687601091        7.66274563666879     
   1.42967581040662        8.02134615385564        2.07648807813112     
   8.03611054818825        2.64524757887012        1.46550657361396     
   5.37550606246581        2.42104930469618        7.57500417330767     
   6.28874732967913       0.370093584825415        1.47982344866584     
   3.67325112137999        1.87313220522622        2.10285390318265     
   1.27816702893104        6.34445713852123        7.59119788049600     
   2.09757552222124        4.31503593150819        1.39961131411819     
   7.77274875958271        5.98749332221955        2.11395152173903     
   5.97944658816374        5.73572172979368        7.60185823145476     
   5.50862445285708        4.10560910867330        2.12110418276681     
   3.97588482064257        6.62482648786825        1.41712781047650     
   1.59541285400573        2.69386844470046        3.69823781940577     
   1.43521630145696       0.237170616722241        5.28837000235933     
   7.74734483712026        2.59542838669148        5.98762540822106     
   6.24633455233847        1.96511373651045        3.70849992177215     
   6.12734155623422       0.122163203083279        6.00566545333137     
   3.88805017506133        1.89236270161008        5.34407149578775     
   2.23254399393592        5.91803132439381        3.66389959711913     
   2.03360190778045        3.97629355500106        6.04205904338166     
   8.01242935556312        5.96608282928391        5.33061685288079     
   5.59156064143832        6.64485578365818        3.67651919945324     
   5.57851795287987        4.33930587802969        5.26727722845337     
   3.64898835180744        6.42851326863260        6.00308439503157     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.909621541192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.518079876754608      -0.344654777651506       0.182102421290226     
 -0.245683030434067      -1.179689362925341E-002  0.395678195317700     
  5.882106005914321E-002  0.595757281345858      -0.186613839268222     
  0.122815567256731       0.226348269750166      -0.152356320836291     
  6.685002404898682E-002 -4.665068733128225E-002 -0.354541345249778     
 -0.228250232090740      -0.218224966735932       0.215001449796150     
 -0.521550425684852       0.394017728358413       0.496439378502298     
  0.443550094537534       0.188593553028702       0.421861161993170     
   1.05105216118536      -0.429364591046418       0.453052905926540     
  4.283505295641790E-002 -0.253276407952731      -0.127784061670000     
 -0.154308304004392       0.176091122279941      -0.282922049514613     
 -0.781868946304473       0.473935308212914      -0.122518780072157     
 -0.205738350246546       0.360566312317689       0.290712018260534     
 -0.112866554728963       0.657150730626604      -0.736838862392711     
 -0.131076341223544       0.219909406141083      -0.382729867554811     
 -0.112034062543840      -0.289057645824220      -1.301182194529734E-002
 -0.156094582696968       0.161446837365299      -0.830087071012537     
  0.110853625232156       0.419759439430846       0.338113329236730     
 -0.815228771395460       0.119149485799656      -0.125271830238135     
  0.190618770787925       4.683030331005652E-002  0.368323751152175     
 -0.487015669263201      -2.286962827797447E-002 -9.939383732806287E-002
  6.557100887738991E-002 -9.679040209313686E-003 -2.278310367299259E-002
  0.101013076584233       6.531655048119084E-002 -3.816345800673936E-002
  0.291083733350829      -0.318285185880777       9.901578454736763E-002
 -3.130477763555999E-002 -0.521472106692280       1.608038727350301E-002
  0.483797859748046       0.133528747331385      -0.248599648001642     
 -2.094268605557833E-002  1.626562242441726E-002 -0.181734886643962     
  6.478775591817025E-002 -0.277989269382539       0.223275953630912     
 -7.790924359476901E-002 -0.647841912102496      -2.429442640859424E-002
  0.175523938941984      -1.069648586625281E-002 -0.100214254215734     
 -7.090571867596601E-002 -0.434340449669438      -6.203568101404202E-002
  0.118112468796445       3.753454686101003E-002  0.295847787447433     
 -0.185497660083615      -0.480860337197062      -4.254594787344608E-002
  0.242350920900303      -0.215620309643983      -0.218374244656355     
  2.058510219448655E-002  4.043675768670519E-002  0.492266434583209     
  0.211904133473738       0.242787975716618       5.378398102386354E-002
 -0.304361390207694      -0.121046144181050      -0.349894892517124     
  6.029894812168344E-002  0.143425990886562       0.322912370967671     
 -0.154257205957676      -0.161325516641709       4.901320201196567E-002
  0.390834549486514       7.307412568189404E-002  3.535477494125384E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.00683863520027        12.8756090224600        7.49878754327266     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.56528450793340       -2.36804571262210       -3.67070251542367     
**************************************************
     Configuration num.    436
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.648176383418220E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11736465373275       0.182495312783106      -5.389134183586796E-002
  5.243846651343278E-002   8.05161197628690      -6.161081280078658E-002
 -3.646159636371465E-002 -4.168252662881587E-002   7.75715020824982     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89656837911768       0.562963786100842        7.43447226522344     
   3.86457306389383       0.323081236526721        7.40594980219756     
   7.94106396162077        4.47876132204327        7.40651385596970     
   7.60869140614465        8.07170670514443        3.47065621496721     
   3.81314138639959        4.45712384804953        7.38299129154236     
   3.39376095076380       9.157728890691619E-002   3.53611423909175     
   7.56111202252812        4.14802547208407        3.44094289751542     
   3.59315977677151        4.07322125228959        3.53458251492597     
   1.69435699025838        2.23959330983113        1.70215785007066     
   5.78500721517962        2.33130152423225        1.58795174461633     
   1.63015855502354        6.24951910200993        1.58941773919395     
   5.73465841730116        6.36159458251520        1.53880941820379     
   1.67350090562894        2.19172304980336        5.53819484626650     
   5.76531079274764        2.26249902045699        5.48017091027457     
   1.57900191235442        6.23895505250449        5.46239671732635     
   5.75455497781558        6.29220388622851        5.44594966499990     
   1.92038367610516        1.82675505030436        7.43808347672694     
   1.30400368441649       9.041279575144857E-002   1.94525705781830     
   7.91410287474518        2.75131368789509        1.30516344598041     
   5.24659215318694        2.50705455979791        7.38213843104873     
   6.11500018757809       0.424837566492337        1.28735181599823     
   3.54524098823629        1.89510844751044        1.91922997583689     
   1.17393823267142        6.44262479960519        7.40272655079430     
   1.99905918532065        4.34554985264228        1.29453104897688     
   7.63408104819115        6.06072056822775        1.91841952524494     
   5.91717239515286        5.85426395512599        7.37431504212960     
   5.38241132509036        4.16711782359016        1.88478941375509     
   3.90307623533391        6.59007499704211        1.24912219770447     
   1.43826227462709        2.63245946629708        3.62396580077070     
   1.30722202798460       0.339439760122997        5.17118203917301     
   7.61470063749036        2.69246631014105        5.84108138396118     
   6.31472211793137        2.04507619996705        3.55997535921203     
   6.02357070097065       0.131900684064969        5.85983960316589     
   3.83043236197146        1.95761499784724        5.11799235534590     
   2.06169520856481        6.04427321472151        3.49214950547831     
   1.94323221381826        4.09341151941318        5.80991717629643     
   7.84602432662075        6.05038268151028        5.06139326449164     
   5.41976687904367        6.74047661457980        3.52713616811951     
   5.46144883420274        4.41871566803244        5.06344412903592     
   3.53741155862550        6.56235085432098        5.84464785535733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.916174397622     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.672540369381057E-002  0.151459769787658      -0.142425072489200     
  0.211974229421576       0.515062969926155       0.106095152408825     
  0.164541874307552       5.786756249457654E-002 -0.339292174649975     
  0.131424508462872       0.251835653610632       0.139871084458284     
 -0.217525924077818      -0.140356060600225       5.449440308775961E-002
  0.133885285733136      -6.169588608333956E-002  0.358998290310311     
  0.103753559969752       0.324147831589788       0.822069498058656     
 -0.293834116235817       0.106284054944071       0.205517426490595     
 -0.296173458981619      -8.700607695395238E-002 -0.889853015470741     
 -0.407480744699129      -0.800955874044744      -0.183984084659187     
  0.366420259229187      -0.315616855102129      -0.137072764258641     
  0.456835501297938      -0.274669599750806       0.469428881647922     
 -0.111279041537344       0.544685050226227      -0.370456522492260     
 -0.478490595133867       0.183997697754583      -0.152952538272628     
   1.06156507374397      -0.238054166126702      -4.471056137106372E-002
 -0.257031783529301       0.142879936120797      -0.182336434278234     
 -0.131906704650456      -0.366204870736116       0.393226154817532     
 -9.501040903946215E-002  9.554387702939174E-002 -1.145372102656659E-002
 -0.141982472674282      -0.114225832702265      -0.185379775439211     
  0.191004664620831      -0.122186938559107       0.475439931466892     
 -0.109378272825305       0.141831141318706      -4.552163986131986E-002
  0.589687892539781       4.087549103062425E-002  0.364296349318713     
 -3.252103052619750E-002 -2.979384378067463E-002  0.294766862349675     
  0.107397001761924       0.315155609188054      -5.758920314343324E-002
 -0.164363737324244      -0.147986233467124      -0.258864041910389     
  0.216379305875305      -0.105590639674424       8.405889959943849E-002
  8.812480717392633E-002  0.202061965640442       0.183727350374335     
 -0.949511412182805       0.333418974594969      -0.214831306523451     
  0.291340523309168       3.180776939887118E-002 -0.426579214228062     
 -4.117811504021452E-002 -0.541193689044814       5.147658814152925E-002
  0.167337555176861      -0.285272302335867       0.258560556385274     
 -0.638980607159519       0.171985023972983      -0.381833223508633     
  4.145064622952377E-002  0.121306972553053       0.101833903751256     
  0.226396667649712      -0.114437613129129      -0.175903314413294     
  0.141798676613428      -0.119645279805813       0.312447047796863     
  0.182424140709214       0.320253639106062       0.260263862376893     
 -1.655639379377808E-002  1.511981797676823E-002 -3.447558021824759E-002
  0.182871903185810       7.794089601812952E-002 -0.322406903489608     
 -0.274528670689192      -0.174615226757405       4.266941510942404E-003
 -0.227795873082150      -0.160651401210170      -0.246608387818213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.78844130288126        2.57687125352512       -1.07558288727913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.96766302606364        3.40440614868575        2.25279670013729     
**************************************************
     Configuration num.    437
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.701652129473536E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13872380183376       0.174803213981626      -6.242209754985641E-002
  5.255605271979187E-002   8.07055200019332      -6.051983725870654E-002
 -3.631666966695653E-002 -4.151684790107737E-002   7.72631726981402     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89493846133089       0.561448481334487        7.43178129437454     
   3.88624007182794       0.343313983907104        7.34796777887243     
   7.95258104118781        4.50683984769265        7.34280842529390     
   7.62281169483247        8.09409264266731        3.46590924955187     
   3.85207827116249        4.45694376745823        7.34622848262944     
   3.39071256936976       9.488286137694940E-002   3.52191653719038     
   7.57362806434278        4.16275376898626        3.42513893607841     
   3.58308166587405        4.08399348928909        3.52110299507061     
   1.69874713172280        2.24222733322087        1.66163583444901     
   5.78210652243364        2.30729760129989        1.58833520416396     
   1.64513049911190        6.20663132032508        1.56215581261418     
   5.72522715679570        6.35082442631944        1.51897148507148     
   1.65323911546656        2.21890199512339        5.47929908661040     
   5.78361039679759        2.28216493943286        5.39102683708589     
   1.62203582676983        6.25040038892544        5.47793571980250     
   5.73719965761904        6.28313741794183        5.36663827724977     
   1.87919562084102        1.75848051400312        7.39899251810654     
   1.30331551928090       0.114954213239975        1.95255553340483     
   7.92361009030111        2.72039441995089        1.26852121215125     
   5.38826756370265        2.43166883726898        7.38451709028547     
   6.06218123882141       0.430541977818331        1.29839139725633     
   3.61338490146029        1.87472259872661        1.92308869191632     
   1.10744710492797        6.47538367498961        7.38312870683742     
   2.03138978062205        4.33257714795738        1.26300438235049     
   7.61632194027627        6.09390868309682        1.79173148142944     
   5.93714755199727        5.82700509705302        7.31971544771850     
   5.35140563452211        4.16976556611875        1.92975159698082     
   3.75830115945392        6.59711097579802        1.18264525514423     
   1.42485275490850        2.67354003357215        3.58857436077348     
   1.31608363001813       0.285316591722337        5.16161575282493     
   7.67889629387975        2.66671092609053        5.80870724751546     
   6.26927444758429        2.07490676854877        3.46721960206076     
   6.06413156628471       0.103799290147956        5.76039997176895     
   3.89273484460721        1.95055076274999        5.02545728974905     
   2.06661154147624        6.04225958464744        3.53139597800736     
   2.01700506186508        4.14243478907791        5.84056257789663     
   7.89107917802699        5.98935137137645        5.01230101449384     
   5.46202904475578        6.71491864962415        3.45691055134214     
   5.40037856215933        4.37090945008830        5.09261636720593     
   3.48832982755500        6.58972096525319        5.82469732340733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.925480322359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208629145475067       0.273721524217526      -0.223926159905123     
  0.107234011251777       0.403455618572843       0.426956151614167     
  0.102452471269751      -0.202567388473033      -0.214448317734705     
  0.211694896985004       0.102114680588983      -7.340494992677316E-002
  1.650213112957375E-002 -0.280851140166759       0.215101170786898     
  2.389503538181647E-002 -0.269683311160791      -6.826278943424884E-002
 -3.865984029242828E-002  0.345234080651380       0.240928713880131     
 -0.274439544940635      -5.356273173133348E-004  2.224103646566746E-002
 -7.058150818050720E-004 -0.301120809032163      -0.678112485258405     
 -0.542405082271413      -0.220522456345589      -0.287862915508694     
  0.325874009730441       0.901966994424849       0.360089738502669     
 -0.466246297303253      -7.975556135596971E-002 -8.855573719462917E-002
 -1.824447190784560E-002 -3.762739441324273E-002  0.363907038546165     
 -6.754303404999666E-002 -0.121486306634405       0.579035075252013     
  9.427597783858996E-003 -0.274121090918786      -0.375692786252554     
  9.506867606104055E-002  5.694130634650522E-002  0.359477878358017     
  0.261135727843812      -2.689334630505319E-002  7.528378213297229E-002
 -0.146889494993029      -0.461072137950064       8.825259219962352E-002
  0.122187751086282       0.140957590605092      -2.982328483296287E-002
 -0.423303483435447       0.309956032816337      -0.301898551288520     
  0.133475592694854      -0.445831218221799      -0.105620680053344     
 -0.418146685218334       0.234785568629624       1.542144061101466E-002
  0.202454774081444      -0.314748472351620       1.840144129781300E-002
 -0.167062265077319       0.147165039861254       3.498886319785327E-002
  0.265871127041615      -0.373693674374269       0.394739528298257     
 -0.193780355843325       0.234367417852450      -8.211779579408109E-003
  0.331728072747966       0.154636691525973      -0.254582494648241     
  0.709524054994471       0.177260221725581       5.773428729424140E-002
  0.332087127887570      -4.579004725851625E-002 -0.245815279670440     
 -1.401350832595999E-002  0.301539243710385      -0.168578987875798     
 -0.321609162904325      -0.121675722869697      -0.350426120584812     
  3.710796690487148E-002 -5.900657495715624E-002  0.453425644591853     
 -8.770150671684099E-002  4.887339540811791E-002  4.172642926306060E-002
 -0.273288123049617      -6.577088136145573E-002  0.308994257036561     
  7.588735404044726E-002 -0.176725525071955      -0.327381507750808     
 -0.137083717023166      -0.350037059924618      -8.136926972365298E-002
 -5.939617151736681E-002  9.635936558801553E-002  4.104683985144224E-002
 -0.120615210036252       7.421517363470949E-002  6.392336358996428E-002
  5.651001560081371E-002  0.304475860016993      -0.108843918100632     
  0.579345958167927      -9.349778435327048E-002 -0.156315956498485     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8407520806357       -6.42279665241853        4.37690264458477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.17568566255730        3.72752903916088        1.50429517410165     
**************************************************
     Configuration num.    438
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.701652129473536E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14184269280844       0.171299060203642      -6.393942232069851E-002
  5.257328272667899E-002   8.07405100598905      -5.935527306210249E-002
 -3.629132366167867E-002 -4.148787260527920E-002   7.72092494501986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89215875312424       0.561162546478549        7.43129466094415     
   3.88939700518834       0.348930290514328        7.33856292739946     
   7.95382286941375        4.50969600777881        7.33008891979410     
   7.62581028667158        8.09654248173732        3.46638768623399     
   3.85996967505186        4.45312976501647        7.34124852085271     
   3.38963329112329       9.331054124466734E-002   3.52008407916766     
   7.57469618782087        4.16617376578421        3.42516173716332     
   3.57812207246957        4.08578567740348        3.52016046050540     
   1.69864601242481        2.23947565865254        1.64324638542075     
   5.77339827977238        2.29563567221051        1.58768481819476     
   1.65261661016162        6.20508621851630        1.56001494672804     
   5.71966659114736        6.34490863072531        1.51636686954503     
   1.64744872879442        2.22821711080507        5.47113192979516     
   5.78578822693609        2.28520152381127        5.37657268933958     
   1.63711360235467        6.24922177225884        5.47722487621446     
   5.73257544211426        6.28177832159406        5.35413550835916     
   1.87888966575887        1.73899351368779        7.39300678886273     
   1.29572465827527       0.101886934727820        1.96018729377833     
   7.93197772567560        2.71552213218986        1.25661972101132     
   5.40410987267659        2.42505791849259        7.38446521284534     
   6.05453884400617       0.421738793012546        1.29837410304373     
   3.61991319785066        1.87605114651169        1.92918265353766     
   1.10140758611207        6.47232849390187        7.38688999628898     
   2.03482298935643        4.33744061269233        1.25718752958156     
   7.61126313401757        6.08663052817618        1.77691223637052     
   5.93602454696466        5.82804333167724        7.31253773389933     
   5.35821425554886        4.17396010690215        1.93051024634921     
   3.74662864745058        6.60913800269745        1.16724206056045     
   1.43395228375847        2.68223951947467        3.57378784847943     
   1.31756348875299       0.274736504069140        5.15465947390981     
   7.68276439599234        2.65116127125566        5.79528308373806     
   6.24804386028964        2.08113376063638        3.45548999814940     
   6.06840663773977       0.100095470532309        5.73867865085675     
   3.89858910080100        1.94217803182852        5.01859884424770     
   2.07220946769246        6.03372852789292        3.53604738005927     
   2.03254204136924        4.14271531284464        5.84906158693784     
   7.89649971056705        5.97894166285500        5.00346537332134     
   5.46678594116791        6.71620162907280        3.43980539645138     
   5.38119909670843        4.36818581669366        5.09652588074818     
   3.49002408510440        6.58915383748775        5.81647999995381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.897829890928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222536628362109       0.184884715928027      -0.252551078230299     
  0.133733424653928       0.323890005704916       0.419985029412420     
  5.862804286679299E-002 -0.166187841482585      -0.110887179648280     
  0.169417362744944       7.292329838121900E-002 -0.105177468268644     
  6.864565664048315E-002 -0.248542844222384       0.273178473058677     
  2.083275622272330E-002 -0.245215970683233      -0.112899056343752     
 -4.361123535937938E-002  0.301036530330227       4.834545771532962E-002
 -0.226753843037740      -7.023810369666421E-002 -6.926286572767180E-002
  8.269158988101752E-002 -0.250984303747543      -0.466046749760921     
 -0.496411163880619      -7.015745653499333E-003 -0.273919121263111     
  0.239668501814047       0.920337459668069       0.392976870394562     
 -0.423336844745105      -4.809950603442379E-002 -0.175865623718421     
  4.271682944665355E-002 -0.266457100020816       0.359272819910916     
 -0.132650386445010      -0.221413296629857       0.667280131963294     
 -0.265542332318928      -0.247946814630506      -0.340878961342525     
  0.116995470380458       9.076914452947997E-002  0.413637042049025     
  0.254312109637714       5.913639602778481E-002  1.872220441277887E-002
 -0.121657814020434      -0.385391281899046       6.469287713223307E-002
  7.691381277775185E-002  0.120738504356107      -1.487004533474952E-002
 -0.465320308710858       0.312032089446121      -0.442393353301692     
  0.172297228208201      -0.431439549757641      -0.126405682613453     
 -0.513883903721356       0.220417818258558      -0.104055788931955     
  0.221216697776590      -0.272910163652060      -0.157945656804814     
 -0.160702473032840       8.118664731101012E-002  2.488868079356451E-002
  0.318997369678146      -0.373466872219283       0.478774584496755     
 -0.193418725813896       0.243053330954889      -8.144581327263230E-002
  0.280803069075903       8.137167124696723E-002 -0.280024263208013     
  0.788788213187481       0.124252632775556       0.126508934107949     
  0.247894574514580      -5.705983981136788E-002 -0.136799176384850     
  1.223649127277664E-003  0.418734078693143      -0.163682596343163     
 -0.303918546888789      -1.797505670468599E-002 -0.377238630997878     
  0.213835454220118      -0.119205121561557       0.559432831640605     
 -8.622805298272831E-002  2.460581115641502E-002  7.534517457897542E-002
 -0.314714561496421      -3.234361996756663E-002  0.371494589640966     
  6.817799498256091E-002 -0.155065507720923      -0.382870449734402     
 -0.251595630718774      -0.374697578477616      -0.173438308798464     
 -2.104252047285000E-002  0.103099968764288       8.500258188102672E-002
 -0.158154621191965       4.476481777519722E-002  0.235623425185639     
  0.165523830810490       0.328425018399353      -0.107355260673506     
  0.671783117572447      -4.892991313370007E-002 -0.128955794860642     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1758653596977       -7.01888140336757        4.86174802962295     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.52623587115221        3.79398761392719        1.56623739481257     
**************************************************
     Configuration num.    439
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.701652129473536E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14492744037817       0.168020918374747      -6.472471137450905E-002
  5.258197631161916E-002   8.07694041076032      -5.720734132939988E-002
 -3.626755710376554E-002 -4.146070291766822E-002   7.71586864529523     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88939254689533       0.561256546537227        7.43115342982380     
   3.89273665346973       0.354963974507389        7.33059032048130     
   7.95422685158238        4.51204996047134        7.31887339434868     
   7.62905031191049        8.09815378352304        3.46906021430102     
   3.86773820456302        4.44820198934655        7.33818620926128     
   3.38895398437369       9.172998883395556E-002   3.51923774991801     
   7.57542127568925        4.17077944996580        3.42670624676843     
   3.57283715762278        4.08734374427988        3.52025677384205     
   1.69846646256320        2.23566721324857        1.62374532747636     
   5.76203954793620        2.28465128555127        1.58748578619186     
   1.66028757818932        6.20725957579820        1.56045085070179     
   5.71171313234203        6.33876817717182        1.51442621935123     
   1.64251530493747        2.23679133344467        5.46484744751899     
   5.78661926898048        2.28675427344202        5.36635177711210     
   1.65123196151321        6.24673198489673        5.47640345893294     
   5.72827733321035        6.28124390332743        5.34545455977778     
   1.88337783706764        1.72213590081967        7.38695107541430     
   1.28759808531967       8.325668240713868E-002   1.96943909792573     
   7.94204801783808        2.71309992577339        1.24540195252547     
   5.41363869010368        2.42492259041501        7.38076965464558     
   6.04975354258581       0.409276053345973        1.29743942889636     
   3.61841453453536        1.87945866689828        1.93382635426941     
   1.09804984490299        6.46504359994010        7.39168825179126     
   2.03609352342188        4.34412464045382        1.25296512282648     
   7.61028515148818        6.07361017728685        1.76934922828932     
   5.93159912724370        5.83194015026364        7.30698079775315     
   5.37007340314064        4.17711236682951        1.92687678279226     
   3.74663761172287        6.62472304967043        1.15540320833426     
   1.44697895026918        2.68982886069641        3.55799595897405     
   1.31820899974600       0.269415023511869        5.14642449983301     
   7.68252492676583        2.63391918087573        5.77786409575958     
   6.23073243142340        2.08456910849164        3.45321362450610     
   6.06955952327813       9.571806434032484E-002   5.71788898348404     
   3.89820427339182        1.93198670733188        5.01805634352324     
   2.07896499218333        6.02295153145755        3.53781085750997     
   2.04419088431645        4.13773491029219        5.85612694502642     
   7.90038474068646        5.96947455062263        4.99683744879696     
   5.47048580768904        6.71655604286066        3.42594132539788     
   5.36332440234706        4.37214221436039        5.10327231252089     
   3.50207410949453        6.58640742968328        5.80927494776695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.907838272469     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.232804002802026       8.109412552528911E-002 -0.299847835532758     
  0.177401306187760       0.229419527047375       0.368868325565032     
  1.211083160976017E-002 -0.136735524581112      -7.222924269882377E-004
  0.107077562746297       4.520566770752563E-002 -0.128337169141740     
  9.827473924995572E-002 -0.205761129834873       0.309288083991650     
  2.984323100151713E-002 -0.219654389363062      -0.132488246077051     
 -3.129686362718796E-002  0.226914347843726      -0.139902332484609     
 -0.168176372833637      -0.141749786065619      -0.148072308671774     
  0.138201824376344      -0.154447303200489      -0.222282519946161     
 -0.393790100991773       0.146908085241966      -0.224425163946698     
  0.150611639689183       0.836772166947323       0.391493646348124     
 -0.247505718994432      -1.814080717047728E-002 -0.217984801058715     
  0.102320732846779      -0.476602114816434       0.303595657435073     
 -0.226725224356708      -0.301394312496680       0.724419160707916     
 -0.438828049297306      -0.204943607709141      -0.299286660829920     
  0.111801661543891       0.135132915205929       0.451506404096806     
  0.191246742561714       0.125746644480192      -1.442798221536875E-002
 -9.150122138269405E-002 -0.249342200673319       1.632426083353218E-002
  1.867387766689567E-002  6.386826094999752E-002 -1.780864638738231E-002
 -0.466811426318279       0.270189787714352      -0.507399044114468     
  0.194485956983939      -0.320281732956078      -0.143035372209869     
 -0.509803400705494       0.187574437318931      -0.203437450331500     
  0.231862469058608      -0.182598747893467      -0.333540557022805     
 -0.120644528261704       2.933462966261894E-002  7.451676276040874E-003
  0.283507558577334      -0.345067759865660       0.514860558730042     
 -0.142617191713919       0.229137576276370      -0.125554143256925     
  0.185162634009485       5.138643824832594E-003 -0.260892778096256     
  0.746592876504271       5.388781979329756E-002  0.194853146228407     
  0.138799550470128      -6.554566214083768E-002 -2.626630958118330E-002
  2.444658857676367E-002  0.460722984449976      -0.141816564629740     
 -0.236834863754008       9.224457154147085E-002 -0.335520469573326     
  0.313236815566289      -0.149294350459166       0.520136898420175     
 -5.762990361076873E-002  2.258863858621128E-002  0.136670651215685     
 -0.306179548945112       1.323130357319037E-002  0.398044597102885     
  6.471717237882288E-002 -0.112915628988311      -0.373709771571686     
 -0.344991669995024      -0.348945564089626      -0.250678501204591     
  3.249626331857802E-002  0.123773241764824       0.138910444873011     
 -0.189056747018033       1.916909041737172E-002  0.373651306377945     
  0.252226786887991       0.268718538192732      -0.133769130403101     
  0.604649231126680      -1.312279770376090E-002 -0.125270184206605     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0140463161616       -7.32232844515323        5.93123500275444     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.81904441290682        3.67793480968019        1.59072108982885     
**************************************************
     Configuration num.    440
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.701652129473536E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14783929519138       0.164748235030799      -6.459084587996398E-002
  5.258718874256990E-002   8.07984696119061      -5.428947166970919E-002
 -3.624634425715718E-002 -4.143645260687775E-002   7.71135564383827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88617168781938       0.561297677225723        7.43164813009806     
   3.89633450769545       0.360910643454210        7.32433355032445     
   7.95382205875415        4.51394922905180        7.30970804809561     
   7.63258022200618        8.09976302649489        3.47410085367785     
   3.87582073944265        4.44344498005225        7.33689902600410     
   3.38800934596208       8.958979764004585E-002   3.51835751052739     
   7.57581953000063        4.17611563680261        3.42934303748207     
   3.56697346588502        4.08896689436897        3.52139834365069     
   1.69877775715069        2.23119165002000        1.60319752801565     
   5.74981709248505        2.27440231929343        1.58701378946076     
   1.66838926217641        6.21212618593367        1.56267580898918     
   5.70324325613776        6.33195763379723        1.51273771669618     
   1.63755355617886        2.24356026654351        5.45990091323694     
   5.78570344458092        2.28626562227482        5.36077376752053     
   1.66321594070656        6.24280906430431        5.47601635832188     
   5.72406523461729        6.28166016115138        5.33972812762172     
   1.89210007510812        1.70819019597729        7.38110506754566     
   1.27754524815777       6.033090760988181E-002   1.97851376570261     
   7.95013099510301        2.71052250248909        1.23357872721353     
   5.41637357445087        2.42809978613284        7.37164933766584     
   6.04697739149392       0.392979892490026        1.29540645413140     
   3.60615031682264        1.88488147213381        1.93476193067920     
   1.09748192528847        6.45579655964205        7.39455404535382     
   2.03780657244790        4.34965286850563        1.25205589356405     
   7.61309272232447        6.05525579241115        1.77062172556084     
   5.92371483722976        5.83917888705609        7.30127125863352     
   5.38442175254364        4.17850527454393        1.92050933402460     
   3.76063927320333        6.64225787849174        1.14829657573706     
   1.46090427503974        2.69721954262462        3.54168300930938     
   1.31911196480247       0.269578093474631        5.13927462828074     
   7.67730248325849        2.61653084260215        5.75617735277930     
   6.21947026601450        2.08472180277424        3.45895574121311     
   6.12211852730557        8.17068670675988        5.64539306160068     
   3.89353937582644        1.92029616046365        5.02430068889203     
   2.08732994636210        6.00960940674168        3.53540634276810     
   2.05115357773468        4.12798355661042        5.86062628393706     
   7.90432294243655        5.96233231503165        4.99392241612752     
   5.47094090587511        6.71721098088495        3.41754508443992     
   5.34943513157241        4.38148554797909        5.11099066045882     
   3.52255456482994        6.58450172409216        5.80448460017807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.948282009507     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230178870311016      -2.356459409840222E-002 -0.365869516787850     
  0.228524950308541       0.134161093025967       0.278831834095084     
 -3.880977194319493E-002 -0.112345159560471       9.992280298210347E-002
  2.586712780873282E-002  1.959704285600390E-002 -0.133191562613742     
  9.187497116487189E-002 -0.161992137937076       0.313032825547474     
  5.248146815246542E-002 -0.180537173565157      -0.118265438336614     
 -5.886530657045091E-003  0.125620971837154      -0.297265151014874     
 -9.912324815677606E-002 -0.219779034388464      -0.211111228146708     
  0.129994499102332      -2.079175137832326E-002  2.681309122928819E-002
 -0.265494433426618       0.235231888383488      -0.140590472752361     
  7.096855967483576E-002  0.649480647519452       0.351102845864897     
  6.177816294301346E-003  2.257050090374339E-002 -0.195497986499233     
  0.157852707324840      -0.650646736595415       0.210625648827860     
 -0.332967155389487      -0.352272721083576       0.729046576185857     
 -0.467142279820631      -0.142075149329328      -0.265358400756755     
  8.362369193640773E-002  0.199030023904383       0.472382522929887     
  7.592047804391726E-002  0.174098860617926      -3.471115059661561E-002
 -4.557740308602248E-002 -7.027014270397880E-002 -4.037908771472976E-002
 -2.251610555445168E-002 -4.552871712826191E-003 -3.518626246289221E-002
 -0.433831598244556       0.209002983794174      -0.462657072378811     
  0.199129026915102      -0.130318679452562      -0.146669295386998     
 -0.367033068402421       0.125637697659444      -0.261478910477810     
  0.238970490855800      -7.722241687687828E-002 -0.445665828043988     
 -6.637427524870095E-002  2.238927519740110E-002 -3.082221561968817E-002
  0.183179238449845      -0.293302354245008       0.487905926636839     
 -3.504670262634820E-002  0.182693364422148      -0.117768436118192     
  7.238429565600495E-002 -7.143630413495856E-002 -0.226863036666040     
  0.562457138220106      -2.896538611688103E-002  0.256634193336068     
  2.374604911374423E-002 -8.612983752692249E-002  7.363403978243398E-002
  4.526817461958851E-002  0.434211446632627      -0.130850531710018     
 -0.112052523244611       0.204145609546797      -0.221207462069613     
  0.327259997041538      -0.154718046099402       0.338669680235251     
 -1.243802213018575E-002  3.432372251247177E-002  0.208365645550042     
 -0.272588764738341       5.840878065000730E-002  0.370066506036092     
  5.395497392537718E-002 -3.299282511971158E-002 -0.295461466411608     
 -0.401482279231408      -0.271646448224725      -0.296317718456861     
  8.017056597834107E-002  0.146670745064618       0.184390077458971     
 -0.195636312881733      -7.264873451961250E-003  0.435882221088395     
  0.302624118699264       0.141444276668616      -0.179173239176566     
  0.392599357724619      -8.428208038788125E-003 -0.153481921512342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9018330338230       -7.22653527241882        6.18049612839227     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.28616198352222        3.46733091027200        1.54280115657005     
**************************************************
     Configuration num.    441
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.701652129473536E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14988370113902       0.160706916165583      -6.522429300437227E-002
  5.258974425551387E-002   8.08258142497099      -5.104103285788783E-002
 -3.622861594568454E-002 -4.141618578126958E-002   7.70758397203186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88274381974012       0.561008625580809        7.43102539116604     
   3.89945200410696       0.366265918149141        7.31888055162914     
   7.95204588980403        4.51453500655569        7.30079436352664     
   7.63588182627445        8.10058359368058        3.47868580300086     
   3.88338811397365        4.43842093507963        7.33631269686207     
   3.38622073655907       8.664610317477962E-002   3.51727197974002     
   7.57585384482795        4.18047472998699        3.43158820329230     
   3.56071156212082        4.09025112214846        3.52262918026817     
   1.70000901603098        2.22637112753716        1.58277713371904     
   5.73627174609232        2.26529209647817        1.58558456297895     
   1.67659053893826        6.21858157494184        1.56580898311368     
   5.69488114774658        6.32493751926514        1.50963426205476     
   1.63348304991514        2.24680401536624        5.45592218350853     
   5.78193740828769        2.28336609795951        5.35830992485610     
   1.67321536634007        6.23821635278611        5.47525031560955     
   5.71968717270429        6.28203372388458        5.33579298495675     
   1.90137607356007        1.69620957748757        7.37464306086575     
   1.26539139225345       3.603683135868471E-002   1.98682366142717     
   7.95727197937080        2.70669134870990        1.22148687417134     
   5.41171446582376        2.43332013562798        7.35786076757052     
   6.04377599085705       0.373302002260688        1.29224642305963     
   3.58656778347340        1.89121291103009        1.93264804172438     
   1.10027973508997        6.44515538178964        7.39243468981945     
   2.03925410422695        4.35522010754350        1.25194323336090     
   7.61666328102830        6.03069821723828        1.77751951964963     
   5.91366681743540        5.84777298984673        7.29298428781998     
   5.39902514583664        4.17793001334068        1.91222877066993     
   3.78304145483907        6.66057093729723        1.14568021866277     
   1.47493131867428        2.70439717064304        3.52552664258560     
   1.32030903338596       0.275484920110711        5.12952326304494     
   7.67016135637907        2.60084560709795        5.73136583970095     
   6.21351459264800        2.08283132061834        3.46829502781980     
   6.12029801802532        8.16958618152503        5.63414989324690     
   3.88367569831288        1.90877834695413        5.03554908221009     
   2.09763888762139        5.99564996806661        3.53020441302849     
   2.05293075993799        4.11477391519283        5.86187514805226     
   7.90867683103732        5.95610192774321        4.99298756095173     
   5.46692296722538        6.71704129948240        3.41302100386701     
   5.34103962888922        4.39380788901877        5.11618082003781     
   3.54793954629513        6.58161994788110        5.80000622591700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.979330555601     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.227485110341142      -0.124617921400802      -0.436965520871059     
  0.281121971556249       3.113072101970802E-002  0.169644216916533     
 -7.578963607867638E-002 -9.311685971240860E-002  0.183143213312873     
 -7.408026843770794E-002 -2.123279819150357E-003 -0.117506895057030     
  4.376056494999579E-002 -0.114287719975011       0.278695488068434     
  8.968638511721999E-002 -0.133786596961329      -8.438540650841139E-002
  2.543883123389567E-002  1.071747109657066E-002 -0.409811565603834     
 -2.804219077698878E-002 -0.292796350233757      -0.252022086413262     
  5.261628489315150E-002  0.145950348301018       0.271075701686602     
 -0.116993270528858       0.266882196281089      -4.022781836153834E-002
 -1.028566730937103E-002  0.391171489971333       0.261269146782541     
  0.303198686915332       6.805219740182988E-002 -0.103928009985089     
  0.202544670008006      -0.767824080903992       8.403894155655152E-002
 -0.413280140055167      -0.372886899851239       0.686009287344320     
 -0.419070009301123      -8.182100249047894E-002 -0.244925694468073     
  6.102743186785213E-002  0.286592576563758       0.469907854581398     
 -5.295571994607919E-002  0.199876731670485      -3.373591141336279E-002
  1.127077916326581E-002  0.130297161656964      -0.105072576335730     
 -7.174496221193345E-002 -7.891849089267988E-002 -7.231051439655821E-002
 -0.368206725152249       0.136698291050041      -0.330028199336232     
  0.206097363690590       0.110389381120045      -0.149308772832603     
 -0.112546118758476       4.304125231843799E-002 -0.290754578261552     
  0.236832285473913       4.781465005568888E-002 -0.461772900698938     
  5.292170674266401E-004  3.044304012740808E-002 -7.626633285697831E-002
  7.005574040415820E-002 -0.206289608341794       0.405908962011333     
  9.945474136095472E-002  0.117831584246184      -4.938346871435609E-002
 -4.710282176128257E-002 -0.136468463244841      -0.199765759285218     
  0.278705948160341      -0.113127222872705       0.294010687907694     
 -9.007757766104632E-002 -0.115988158757448       0.161102339674110     
  6.273830784514582E-002  0.348284478834324      -0.114031060598942     
  1.941249259158958E-002  0.291662033398192      -6.226552507322839E-002
  0.273315794235352      -0.154805103331305       7.890376415820979E-002
  4.149923443014162E-002  4.456957691341410E-002  0.272824121954170     
 -0.211670499091797       9.477720737336019E-002  0.302230821287382     
  2.625268318491425E-002  7.287766984682995E-002 -0.185345534763682     
 -0.413796543056558      -0.164629269677305      -0.306066684332122     
  0.107453648743459       0.179929125412803       0.211714229301608     
 -0.172002585338693      -3.101327676512869E-002  0.437398914349505     
  0.319438115636537      -4.110796838532148E-002 -0.226903358941164     
  0.102677892126928      -6.043397653311144E-003 -0.185932092172655     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1235496195912       -6.30670820932224        6.32709488031306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.895204776772762        3.16393348992028        1.66113493613489     
**************************************************
     Configuration num.    442
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.612944651754907E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15344582496925       0.152064149788847      -6.547317400454712E-002
  5.259398326882398E-002   8.08859004831880      -4.360800804398424E-002
 -3.620378468656309E-002 -4.138779893804552E-002   7.70230115871435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87390478537898       0.559833559756646        7.43046557797340     
   3.90648088596294       0.377910308971659        7.31220353486925     
   7.94632201179331        4.51685440556153        7.28513474048740     
   7.64190589072206        8.10212688885651        3.49109122518271     
   3.89834202740971        4.42739165177051        7.34224582438388     
   3.38299421422138       7.850944629435379E-002   3.51627472203661     
   7.57584821843942        4.18956102182076        3.43703082819331     
   3.54732122530770        4.09061260758895        3.52549176564865     
   1.70040024532651        2.21973938168037        1.54364791727194     
   5.70466962912965        2.25004733258046        1.58622513649563     
   1.69356761777967        6.23675172129281        1.57409716724557     
   5.68269689770445        6.31284321323959        1.50456278717091     
   1.62642165707831        2.24328686189687        5.45299148514835     
   5.76282639061393        2.27156946660845        5.36565730712782     
   1.68897597893042        6.22787430309388        5.47249160856848     
   5.71048396481255        6.28970720345900        5.33871003426970     
   1.91423328960005        1.67778977217151        7.36417700911843     
   1.29512386210845        8.08302399002685        1.95730443510741     
   7.96961740623186        2.69184381935484        1.19357367264184     
   5.38226267446379        2.44708484388959        7.32192255166448     
   6.04657907554606       0.340591853652556        1.28180569376064     
   3.53570684616650        1.90672370201699        1.91904984528094     
   1.11988042849990        6.42938914481257        7.37140437495270     
   2.04544357786430        4.37415239733112        1.24602141519209     
   7.62549436299213        5.96622330321110        1.80733348776532     
   5.90124905793134        5.87113376767086        7.27944129761090     
   5.42206429255647        4.16229351934922        1.88832206953137     
   3.84641261552812        6.69529660395775        1.15745536381168     
   1.49862846205452        2.71343995927052        3.50011987725565     
   1.32750694607028       0.303423543195815        5.09831975973238     
   7.65742268355232        2.58588264770323        5.68012232882475     
   6.22024758123634        2.07080522263096        3.48978596762079     
   6.11642293153408        8.17139951360566        5.62742970357762     
   3.85370403220045        1.89146870073824        5.07623215268007     
   2.12125564247528        5.97185833180708        3.51476485706490     
   2.03611372219337        4.07931746295874        5.85574874104326     
   7.92408223203283        5.94969770605688        5.00535303876640     
   5.44702782876024        6.71958373220742        3.42011463697557     
   5.33892168940633        4.42279027612972        5.11472748023436     
   3.60476018455271        6.57528994930690        5.78458184085033     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.912515490585     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155311504832336      -0.268633131930761      -0.580856176625900     
  0.287821462764972      -0.200916880732157      -5.570870088235915E-002
 -5.291113579002225E-002 -0.101009224962396       0.275993348440902     
 -0.236150646503791      -3.737467577769318E-003 -5.579122266186079E-002
 -0.180257543858207       5.179244599128977E-003  6.045135153913219E-002
  0.125889651128333      -2.330958305277030E-003  1.550974790990707E-002
  0.103615444436027      -0.301845934368797      -0.430635551859076     
  8.609532379106397E-002 -0.404386268446422      -0.260403962353533     
 -0.270644557278957       0.479619821817838       0.714598401545206     
  0.233439495904419       0.211650050852566       9.369654230689722E-002
 -0.171591124636914      -0.196356039604913      -5.977306829868875E-002
  0.987600200147772       0.128271684905612       0.253854789912558     
  0.227440356224583      -0.838474387209331      -0.234155740522753     
 -0.290801296304109      -0.282900547510069       0.369954327039870     
 -0.219419423316266       2.102010929584540E-002 -0.245922600754976     
  4.370817335266149E-002  0.370527468018048       0.358118549558894     
 -0.258901300316446       0.170220650078286      -2.607755539021184E-002
  0.107298913732165       0.482902917313128      -0.233845894604894     
 -0.210828075763589      -0.163173461137492      -0.145913100619819     
 -0.171426007827299      -1.687348536981702E-002  0.155565503801153     
  0.183402618477140       0.502237451579728      -0.116978597118107     
  0.675396683590477      -0.177281984881565      -0.248220296983743     
  0.204256115197623       0.297034721486092      -0.162826464323021     
  0.137240045458278      -1.130130147375706E-003 -0.131402312712923     
 -0.135663586357844       0.111091081508300       0.110819638732826     
  0.318282794051703      -5.224483176456250E-002  0.165031093501068     
 -0.288294655772408      -0.102187101864225      -0.125308105607334     
 -0.529156982378925      -0.217661085514676       0.244515268810588     
 -0.284929197649061      -0.136152651648316       0.206228903067223     
  5.891273730502027E-002  1.421044162849201E-002 -5.029020769822841E-002
  0.151571053621191       0.340946156501567       0.328843660827120     
 -2.362313624847830E-002 -0.127210211654231      -0.414656957757998     
  0.133245896357852       0.106910917655261       0.372980255413153     
 -4.888618526578650E-002  0.103535158414732       3.825959473328658E-002
 -6.088112517005131E-002  0.308193201168939       5.978321463802291E-002
 -0.251583785841444       0.181831095668365      -0.190374747623083     
  4.631273625624623E-002  0.248239947148511       0.159902546795967     
 -1.382188028257706E-002 -8.119306116306556E-002  0.242106578951852     
  0.289149195234229      -0.432081902585362      -0.258611877735319     
 -0.523906298328970       3.408865259274896E-002 -0.161170250295454     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5240326156116       -2.32124213821639        6.54945584903071     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.02913714472802        2.30937918056795        2.34704555057294     
**************************************************
     Configuration num.    443
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.612944651754907E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15477612061891       0.147455706085853      -6.483988941302678E-002
  5.259480370087669E-002   8.09146879749652      -3.978737249147935E-002
 -3.619474367329466E-002 -4.137746334350276E-002   7.70037769663522     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86849430586597       0.557561705374922        7.43060522076355     
   3.90896355148502       0.382281088612451        7.31004668645606     
   7.94414137097349        4.51704427743058        7.28009054013057     
   7.64413574757960        8.10259220283907        3.49777280990261     
   3.90376117247649        4.42250745948189        7.34697278656216     
   3.38242883159643       7.388807010547997E-002   3.51590912089814     
   7.57566271337946        4.19211213181012        3.43941192344245     
   3.54137620767121        4.08881461091893        3.52658845618708     
   1.69920536758399        2.21972036224932        1.53094478699133     
   5.69167794375685        2.24417534738632        1.58873051691812     
   1.70102169041981        6.24517226607012        1.57827239867836     
   5.68273752337441        6.30895617098310        1.50479381271448     
   1.62443647729381        2.23668282093114        5.45196557631075     
   5.75083614228009        2.26252412582271        5.37259968454894     
   1.69513842008192        6.22363747684943        5.47091372005637     
   5.70614171233232        6.29611458176015        5.34380633138797     
   1.91386684845106        1.67291503499449        7.35963320787524     
   1.28826010584364        8.07706611959370        1.96396841901309     
   7.97111719726602        2.68064480276575        1.17795116035805     
   5.36330778389551        2.45252495889405        7.31197829253919     
   6.05013861556671       0.336828818193352        1.27447143687424     
   3.52135621192475        1.90817474239556        1.90872225899570     
   1.13325854392012        6.42974844926887        7.35880805786667     
   2.05170977525199        4.38477952275813        1.23972307089021     
   7.62614067036515        5.93603935891553        1.82419159836171     
   5.90084501704495        5.88044204613010        7.27839839553138     
   5.42572089494408        4.14957111546226        1.87568661852468     
   3.87056334108493        6.70750861272525        1.16876989834712     
   1.50442645488404        2.71368999699118        3.49188893051162     
   1.33168125994636       0.318316959626598        5.08313189175224     
   7.65340570018885        2.58633350052451        5.66619612811623     
   6.22793879232815        2.06107432131973        3.49257590461540     
   6.06251850856230       8.397787688765702E-002   5.67443583288932     
   3.83862901063577        1.88922572422307        5.09898069519245     
   2.13165907480732        5.96782302347119        3.50923212854361     
   2.02078940653726        4.06674870274969        5.84885647879420     
   7.93277065358208        5.95112917432134        5.01505688332118     
   5.43571667384085        6.72030948807518        3.42927330957581     
   5.34658525039427        4.42849707950722        5.10931352176780     
   3.62133817499392        6.57303493023153        5.77365606301503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.852009538859     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.029884845707618E-002 -0.287471681227628      -0.629957798871598     
  0.236420957776203      -0.281884270740901      -0.100817480113564     
 -7.025990093388253E-003 -0.120008566213572       0.257485844498878     
 -0.254446434190921       1.715491411961416E-002 -3.124725349753402E-002
 -0.282086354536621       4.245247938887331E-002 -5.885137839128305E-002
  0.118596438094905       4.996813927379911E-002  4.402615588345734E-002
  0.111705914110166      -0.446134958097735      -0.336823247163055     
  0.122646900704783      -0.412780149994175      -0.235572090321127     
 -0.399083637842483       0.542819051681165       0.803612085424035     
  0.358770708779617       0.169891990588115       9.291976195386220E-002
 -0.219540144198009      -0.359967084041453      -0.230678844154336     
   1.17192550182613       0.139333870742493       0.414764916801603     
  0.189968605781993      -0.749203642948240      -0.332344756369685     
 -0.114439392040017      -0.177188923719149       0.168677971504505     
 -0.165713914318840       4.545275358838484E-002 -0.259973789627564     
  6.769638636879527E-002  0.293313634133313       0.292687878424815     
 -0.281800624432369       0.137387283479116      -7.166430087722779E-003
  0.122731586567726       0.534871307134721      -0.259011121420202     
 -0.234128889736315      -0.137464365401786      -0.130185395667055     
 -8.238848039517155E-002 -7.190932587019634E-002  0.323754128064216     
  0.163976402240746       0.520840474785499      -7.207932150618988E-002
  0.921127880976982      -0.236281086784827      -0.190855241010023     
  0.173369925906077       0.352317438115586       5.566675930582328E-002
  0.163022259719093      -4.227868967782273E-002 -0.110233279024769     
 -0.158036753839634       0.291374584091088      -3.926543968169484E-002
  0.356872276708700      -0.111875089081342       0.218875589519780     
 -0.367676046065078      -1.901930467720282E-002 -6.317183138021149E-002
 -0.826135934903573      -0.227683967714707       0.181791221765019     
 -0.327266054203276      -0.119927169114808       0.175051342959383     
  3.590444777687993E-002 -0.174639683211216      -3.715966167092023E-002
  0.125191138279127       0.297573679345767       0.444508041707473     
 -0.175000105176722      -0.104809022967565      -0.466259991542803     
  0.136300956009000       0.131423650850049       0.367535340283509     
  2.544800293354723E-002  7.613613734718860E-002 -0.108115828637497     
 -0.105245255533413       0.369921512254397       0.122790741724930     
 -0.130654621578612       0.317278944090150      -0.111932834474879     
 -1.477606440660083E-002  0.263417619068084       9.288998790799832E-002
  8.967748329722969E-002 -8.420482464137086E-002  0.116371258499650     
  0.250138847996160      -0.490836133426168      -0.238159320444822     
 -0.688014268229695       6.008264978405595E-002 -9.942259377568144E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7860890436289      -0.172227818339552        6.99583084664226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20823870495836        1.83477992004974        2.56843906814908     
**************************************************
     Configuration num.    444
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.612944651754907E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15583754803511       0.141994932079359      -6.400285413739641E-002
  5.260099792816354E-002   8.09454677554047      -3.684194876330144E-002
 -3.619007086323148E-002 -4.137212143449577E-002   7.69938356326830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.86240746375640       0.553125657074870        7.43057814949871     
   3.91133308491708       0.386050971571447        7.30932752029524     
   7.94190863562821        4.51683079141022        7.27616217151161     
   7.64603096721123        8.10230634486389        3.50426653460878     
   3.90859262168225        4.41744259579121        7.35211086660503     
   3.38178677344109       6.849059999255799E-002   3.51680452483984     
   7.57546685932342        4.19297193252378        3.44138208525756     
   3.53522393007931        4.08618014058467        3.52696462862260     
   1.69538457577896        2.22210259303029        1.52108380217378     
   5.68071346990754        2.23831694780999        1.59228764278806     
   1.70767245652119        6.25249645813167        1.58098428821802     
   5.68753589219367        6.30535620187205        1.50687825238536     
   1.62336619338612        2.22556739377345        5.44946953786381     
   5.73905520358588        2.25197796862609        5.38004077604828     
   1.70116959011643        6.22015505316566        5.46856814408379     
   5.70169988153202        6.30343123266427        5.34978003567009     
   1.90924105032236        1.67053521241732        7.35620009386949     
   1.28583825097117        8.07845615069119        1.96758443668478     
   7.96902304574097        2.66733118403691        1.15801433832764     
   5.34415956120967        2.45834352788530        7.30777957152197     
   6.05446140370543       0.341842055602152        1.26748935543484     
   3.52002260525767        1.90636512283957        1.89633913468464     
   1.15038861233115        6.43708058734196        7.34830647353354     
   2.06099213553413        4.39372056976567        1.23047029857418     
   7.62520980831064        5.90955742669283        1.84132913226015     
   5.90460780455047        5.88598610659649        7.27955567913071     
   5.42280355985566        4.13508684888644        1.86223666756562     
   3.88318314592115        6.71758637032920        1.18122567391159     
   1.50632025208982        2.70996732152834        3.48554417491217     
   1.33711538820877       0.331532556937396        5.06892101569230     
   7.64955766837523        2.58998981221088        5.65866766667820     
   6.23328476333298        2.04774750806577        3.49134274153085     
   6.06275467185643       8.579488746857782E-002   5.68615722991805     
   3.82398609758687        1.88975641886613        5.12121332875351     
   2.14228573963397        5.96768855768001        3.50625662863226     
   2.00429568869584        4.05686494072956        5.84218646440892     
   7.94074845272750        5.95482860917293        5.02545678432267     
   5.42586249734682        6.72125770046623        3.44006441816391     
   5.36032622100980        4.42815059769587        5.10124532603352     
   3.62851228877482        6.57129798143245        5.76201585703873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.826896224564     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.948973575517925E-004 -0.286208833754620      -0.658192571172821     
  0.140938789789103      -0.349169115612980      -8.113856942248426E-002
  5.982952515697813E-002 -0.156694229362887       0.197930610904679     
 -0.244394304359775       4.388639995498703E-002 -3.056677022080502E-002
 -0.381896174665889       7.984971781521515E-002 -0.161299772224340     
  0.114790437005082       0.116005551723330       1.441011910542470E-002
  8.998631555417984E-002 -0.593083344896261      -0.183503173007043     
  0.183001332763585      -0.421047812875326      -0.206400002011492     
 -0.367884341444289       0.515064364362065       0.841837327752535     
  0.449146605359908       0.156716446869005       5.544152390424674E-002
 -0.233141268493487      -0.426714615360083      -0.369685400222724     
   1.13658165968071       0.179333196639832       0.519977782530447     
  0.148428883194187      -0.530301629452951      -0.351264304933024     
  7.700417370677076E-002 -3.860126807440552E-002 -1.302575917650740E-002
 -0.160016922013994       5.337993515726967E-002 -0.240964373546430     
  0.103338312720565       0.139139608621303       0.237195748928795     
 -0.261334533146257       9.259155671819767E-002  6.566821428868115E-003
  0.106962276924285       0.501264580196289      -0.253307997172114     
 -0.219649868531724      -7.221900235068185E-002 -5.692980664082502E-002
  5.967047479221400E-003 -0.129130126664456       0.411536809980532     
  0.144367114450359       0.409347244768284      -2.654925492014053E-002
  0.913610388092072      -0.250719321802023      -0.132744988511804     
  0.114325722300079       0.352076927002731       0.245472270130155     
  0.137343413265080      -7.349845444402320E-002 -4.550263703996471E-002
 -0.143889524753259       0.466467163413009      -0.185097742656760     
  0.348401598495705      -0.132832920787679       0.254834422743946     
 -0.400445742147463       0.104610757217824       2.913240901317802E-002
 -0.898032658098435      -0.242903294419586       0.128013915487209     
 -0.341630821299586      -8.759145822113011E-002  0.111274131878419     
 -7.440461345029022E-003 -0.372316539229953      -3.453081430169685E-002
  8.109999124349024E-002  0.222837510358880       0.502476545820913     
 -0.280167874859758      -7.038293023537168E-002 -0.423215367897882     
  0.107819947720218       0.143853595241446       0.317678030622980     
  9.629674332874495E-002  3.543385667791454E-002 -0.244126503212075     
 -0.166989078939748       0.393655971357279       0.134731684444183     
 -2.549148770032608E-002  0.396573161003751      -6.142576810248088E-002
 -6.617590777505006E-002  0.265942801100282       1.023835049963078E-002
  0.196642463882388      -7.551404870458972E-002 -6.613744988613596E-003
  0.193719693221437      -0.453580052387986      -0.209171834869766     
 -0.728570445827533       8.609141780457097E-002 -2.472621266923533E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6496655906151        1.17815295966462        7.20277196074758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.01750080254555        1.24091313022758        2.43501276353275     
**************************************************
     Configuration num.    445
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.612944651754907E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15625979721042       0.136302053270806      -6.357077898547070E-002
  5.260835345600934E-002   8.09809276495683      -3.349570654068863E-002
 -3.618654019562491E-002 -4.136808521114305E-002   7.69863241900476     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.85557038015979       0.547292597472667        7.42940703446043     
   3.91334063026312       0.389086395999515        7.30849891841946     
   7.93923689144627        4.51640575545750        7.27262747103501     
   7.64742563677568        8.10187529829264        3.51111900439347     
   3.91247020717411        4.41240481170084        7.35719820661851     
   3.38120459815449       6.318172552981828E-002   3.51781818363816     
   7.57490179908713        4.19271424505359        3.44286221707625     
   3.52897844198722        4.08327458754193        3.52635278775119     
   1.68931717847289        2.22754911732954        1.51500929425187     
   5.67096411283989        2.23277947820613        1.59590729763434     
   1.71274686751674        6.25737393268202        1.58189671476593     
   5.69645049195986        6.30288825330455        1.51099419785729     
   1.62309014446381        2.21157324162458        5.44727447031160     
   5.72731138203187        2.24215616595922        5.38662816774544     
   1.70652036041657        6.21670707919200        5.46494129667371     
   5.69625365995756        6.31146841150114        5.35683252541322     
   1.90242767732279        1.66906415641041        7.35199474994467     
   1.28637839879604        8.08677085764688        1.96757859559199     
   7.96334180586214        2.65228671545773        1.13504189737918     
   5.32476999557843        2.46332800127456        7.30734898842080     
   6.06011302708930       0.353585461523737        1.25868731112571     
   3.53190176944905        1.90018635741816        1.88361833756608     
   1.16903226381476        6.45195111601296        7.34215500406076     
   2.07097379827614        4.40069944700871        1.22031901543765     
   7.62126586857073        5.89052023901577        1.85520723500101     
   5.91369704380482        5.88988800203361        7.28124136496304     
   5.41308983240232        4.12305330196613        1.84930762932043     
   3.88273824105110        6.72403186611096        1.19626957124051     
   1.50375291861217        2.70541889488414        3.48146100259541     
   1.34118859751756       0.340106947285105        5.05445569648351     
   7.64625164888265        2.59604531774638        5.65719840511877     
   6.23214331596723        2.03341094981374        3.48499145589982     
   6.06384201195099       8.894607808902801E-002   5.70309712085930     
   3.81086504994255        1.89125175880771        5.14082003940043     
   2.14984692417738        5.97137911317592        3.50731974986150     
   1.98772143110023        4.05184819934701        5.83589369478926     
   7.94544113120991        5.96155691843359        5.03537749430962     
   5.41962451861157        6.72083217733224        3.45167551599187     
   5.37899816485519        4.42301681723790        5.08907360123633     
   3.62548964689717        6.57119985951197        5.75151195891857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.844719629778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.112561519838205      -0.284217317595244      -0.672332464222733     
  2.036702441420071E-002 -0.416350941086572      -5.812561637075895E-003
  0.141154669707530      -0.187462741647155       0.108207218190221     
 -0.213195012401710       7.449179280032907E-002 -5.443992631445456E-002
 -0.461755747116395       0.129962172873043      -0.245818073833124     
  0.110336291113113       0.166098072807249      -5.640102569804960E-002
  3.697899011072434E-002 -0.712178162402253      -3.883700407504423E-004
  0.251856067012211      -0.412138692353937      -0.170666060064142     
 -0.194473911998003       0.387163468480547       0.813667454612763     
  0.496748730571643       0.181615407605491      -1.579834960123637E-002
 -0.209483543420355      -0.347537038533537      -0.455820374637175     
  0.880750570076108       0.241823932206385       0.558660738731506     
  9.725873738808830E-002 -0.217795964876768      -0.332976398621402     
  0.265603560740848       0.100185792498280      -0.160836292455218     
 -0.213520994768262       5.968682588164546E-002 -0.165793916389807     
  0.156487951765380      -4.413948274437639E-002  0.181330246992081     
 -0.212265478657286       6.453216935396434E-002  4.651537148956850E-002
  7.760329904092232E-002  0.386599146742329      -0.213085829889475     
 -0.170926459892251       3.685188416993579E-002  6.463468084109082E-002
  9.076596704131604E-002 -0.169906099576088       0.428781507680856     
  0.103200283727828       0.197216142903855       3.076745899517473E-002
  0.645971156512309      -0.207637502413448      -8.241519744745225E-002
  4.302080337219883E-002  0.283771128854116       0.358049516658163     
  7.583418647096760E-002 -0.114907499111882       4.208616556317720E-002
 -8.460611680846662E-002  0.597379916627646      -0.293863957977352     
  0.274877920784368      -0.131707515329152       0.284284681768734     
 -0.385813994475274       0.223391735041408       0.126357586461116     
 -0.731583364068257      -0.265454387935767       7.970607158725954E-002
 -0.322881136439381      -5.565624569994378E-002  3.041132997312785E-002
 -4.761027703395469E-002 -0.533099262276220      -2.916043077760099E-002
  1.653972849160013E-002  0.130643336829628       0.492878840841722     
 -0.315171082726502      -3.195052581606976E-002 -0.286475686044423     
  4.478905444488194E-002  0.136617923749609       0.224177451136974     
  0.145280376816724      -9.772503254990067E-004 -0.359770860309984     
 -0.227766776459891       0.368891974393547       8.081512041118141E-002
  5.996657044578446E-002  0.396097622649934      -3.302727354424947E-002
 -8.669894526304751E-002  0.247725945352897      -7.482046065193981E-002
  0.281402330799421      -4.096604585643255E-002 -0.113990687604713     
  0.114158115426335      -0.348049091237704      -0.156425575097008     
 -0.640863375060196       9.807670512114859E-002  4.566286478356070E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8110000616112        1.35678406629806        7.18586652445186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.483682518775803       0.524371733686498        2.04806156753342     
**************************************************
     Configuration num.    446
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.612944651754907E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15627012056570       0.130439799950815      -6.363309837903319E-002
  5.260952007575482E-002   8.10115870017444      -2.948940641410967E-002
 -3.618520763598669E-002 -4.136656184249506E-002   7.69834891893027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84840895770685       0.540340965806594        7.42710903775883     
   3.91520030633677       0.391014443706798        7.30771554033168     
   7.93643159808463        4.51470163198807        7.26998268531155     
   7.64855842764334        8.10033903325811        3.51842960812068     
   3.91533749613630        4.40746041927449        7.36311332959650     
   3.38040542183737       5.807748691590010E-002   3.51903127950039     
   7.57359256506279        4.19072618334270        3.44434322163445     
   3.52252731841252        4.07946844938381        3.52500984407727     
   1.68273122476212        2.23479965968573        1.51270140368185     
   5.66226263868456        2.22807353873532        1.59911252257698     
   1.71574917107725        6.26015556725798        1.58040213069164     
   5.70867776127885        6.30010527825254        1.51761801374308     
   1.62289656340516        2.19695796956295        5.44472021435492     
   5.71627598428502        2.23268507862814        5.39224366833398     
   1.71150946325494        6.21278637492822        5.46093962513764     
   5.69207868652930        6.31908854051990        5.36457262121370     
   1.89361627981868        1.66654751710802        7.34672963529887     
   1.28853618011205        8.10093061145609        1.96607986034849     
   7.95674821028910        2.63914858487561        1.11061124290262     
   5.30754600108601        2.46510439484364        7.31133153114427     
   6.06848173079983       0.368114946613751        1.25006224716398     
   3.55199275673680        1.89079841419767        1.87153200264681     
   1.18856271748329        6.47137270573857        7.34124805565190     
   2.08136227300775        4.40633202514278        1.20972946350351     
   7.61398697838808        5.87856192082329        1.86485504980928     
   5.92696099744704        5.89143926638201        7.28625620838604     
   5.39706355689147        4.11485489282669        1.83847719316013     
   3.87185249280706        6.72717220681806        1.21305244230056     
   1.49566070356079        2.70052830255381        3.47797285111612     
   1.34460979858491       0.340139803402825        5.03716519651549     
   7.64147753266713        2.60334417772914        5.66206224420644     
   6.22619436271549        2.01786088028819        3.47673241009775     
   6.06556006012974       9.556881502430377E-002   5.72408200938203     
   3.80006772601569        1.89144505115118        5.15613851427907     
   2.15414143976635        5.97728713132998        3.51172751650849     
   1.97297919165023        4.05113905783526        5.82835707562418     
   7.94805506883375        5.96974668573405        5.04490725639918     
   5.41806991701172        6.71746433382245        3.46405484837439     
   5.40045749434870        4.41269523917690        5.07351255051602     
   3.61284476697300        6.57418204383685        5.74167366714005     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.870119038227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.242918573992210      -0.276260651034689      -0.660877908997597     
 -0.112786893698457      -0.481273789681998       0.107133750196550     
  0.226896051258789      -0.210647112314206       9.065221820264799E-003
 -0.165350227611170       0.107468097460285      -0.107853328357912     
 -0.512469102226597       0.183175626018486      -0.310835081496659     
  0.105567920935353       0.181072643304854      -0.154991054881522     
 -3.372832004788862E-002 -0.784457360405695       0.177341680139719     
  0.316881000797245      -0.374004946354545      -0.131989765118564     
  1.397855544813102E-002  0.188628768556770       0.700562277420128     
  0.533594426026724       0.220968074519364      -9.179401876105017E-002
 -0.158727540356987      -0.152248391901043      -0.469558427296898     
  0.451552860464553       0.327326534401572       0.541256711925026     
  4.109144291142835E-002  8.623078019742018E-002 -0.292687697389336     
  0.433242440294656       0.234606560431991      -0.257501964222249     
 -0.332783511491779       7.892233071135205E-002 -4.971320907336058E-002
  0.203659847796051      -0.235777957305445       0.146099352363187     
 -0.140760733337994       6.366039306318745E-002  9.961270180362074E-002
  4.394186866396860E-002  0.206327630798017      -0.162437209321852     
 -0.114534016441470       0.163257822898333       0.217141033075432     
  0.152039918322090      -0.176887544004502       0.377720085373369     
  3.815828160444147E-002 -5.682214705847346E-002  9.358410330175422E-002
  0.248526405310703      -0.128451594800639      -2.974980872381065E-002
 -3.650946895006984E-002  0.171140357982099       0.387554868036419     
 -6.474254288672387E-003 -0.171974986191648       0.136811550958456     
  3.091756392812706E-002  0.662437537916311      -0.346938449351596     
  0.146547286344340      -0.111227956886583       0.258370644096621     
 -0.334564878424752       0.309700706662944       0.213377841311867     
 -0.397732545316335      -0.290448901799941       3.687063831167088E-002
 -0.271555762379677      -2.468837202178737E-002 -3.091054972503319E-002
 -8.075035163866928E-002 -0.582420729616044       6.682898776738479E-003
 -3.144970671273714E-002  3.016188198812233E-002  0.423862252326302     
 -0.298245944341518       1.679504018741030E-002 -0.117169562117601     
 -4.576152300645601E-002  7.662785292873706E-002  9.581989703166223E-002
  0.170759755663495      -1.902494213756471E-002 -0.445089165866998     
 -0.281457278286860       0.297710157790997      -3.499669245274855E-002
  0.126836321105721       0.329367267266935      -1.483159467694513E-002
 -9.417376782774763E-002  0.211845519696140      -0.151004797651795     
  0.334584485771694       1.663486807480387E-002 -0.196086497461877     
  2.149567070050119E-002 -0.186929519113651      -7.640448015957690E-002
 -0.411261628691818       8.726063793159414E-002  0.116296771285272     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0400354043255       0.331758835965434        7.15631368866730     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.307396966227579      -0.311591472328965        1.56276663933484     
**************************************************
     Configuration num.    447
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.659799718192136E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15618090220628       0.124889567462878      -6.393945838908016E-002
  5.261381638456489E-002   8.10432550192726      -2.601387990061887E-002
 -3.618809019385383E-002 -4.136985715337331E-002   7.69896217881474     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.84211061841422       0.533109730807308        7.42375632558914     
   3.91645829643786       0.392245669402783        7.30790382548257     
   7.93430217909975        4.51264217253113        7.26732372390523     
   7.64958752374109        8.09917337842534        3.52498649009936     
   3.91746153165005        4.40283711014567        7.36895501425496     
   3.37898270916319       5.326364660885150E-002   3.52013632070663     
   7.57217221110613        4.18734712787941        3.44598617629603     
   3.51629753360673        4.07512997557426        3.52349145489805     
   1.67694003079620        2.24358969457791        1.51255131050541     
   5.65672124091714        2.22468873576434        1.60190312318737     
   1.71821472285183        6.26288046871316        1.57711447879052     
   5.72272837555252        6.29922733863146        1.52632376117661     
   1.62304953698162        2.18405241002189        5.44200239183410     
   5.70671427833889        2.22413198283704        5.39704053917547     
   1.71486513167871        6.20960813663097        5.45741678423282     
   5.69003785051553        6.32582524191872        5.37183862983337     
   1.88350274536509        1.66551048686528        7.34021853008408     
   1.23876213403352       1.480816710736341E-002   1.98827097839013     
   7.94833980770707        2.62969343958372        1.08863198545283     
   5.29426677799173        2.46498055966428        7.31972773962771     
   6.07797541021749       0.382382028170423        1.24228965062514     
   3.57574649807414        1.87907211749251        1.85984248342773     
   1.20699179139856        6.49463899754937        7.34683516709713     
   2.09065875993627        4.41038147270425        1.20070358968173     
   7.60702479916248        5.87698845724060        1.86974505119854     
   5.94209293234121        5.88973578753133        7.29342857681063     
   5.37623518859116        4.11234241218490        1.82937184666578     
   3.85589064562255        6.72742251394788        1.22933238630485     
   1.48207329782218        2.69565590303025        3.47419617956438     
   1.34910266134384       0.333113513847827        5.01902433125743     
   7.63768935209101        2.60987031840995        5.67485353784205     
   6.21521215924902        2.00191989743851        3.47030393807660     
   6.06739689642645       0.105965926951740        5.74758548726773     
   3.79252481300704        1.89022453377428        5.16566547538907     
   2.15319825492778        5.98621751336445        3.51710058672759     
   1.95984103161714        4.05381484777787        5.82090897695395     
   7.94729144341786        5.98169777719483        5.05444005697579     
   5.42177171857494        6.71470328914336        3.47509493081244     
   5.42250476605481        4.40051400344460        5.05715252741106     
   3.59296324383978        6.57914337684118        5.73368914058377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.867980997056     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.377602232159440      -0.259229092574742      -0.614119268446644     
 -0.241045969924677      -0.540177486799913       0.234373675143173     
  0.304794190982422      -0.227255242250807      -5.885061757263624E-002
 -0.100866183792577       0.131533017649691      -0.184851517985065     
 -0.536164207534297       0.240133603871470      -0.337068823895972     
  0.104651134306307       0.169782953459764      -0.264611498496766     
 -0.107606335465115      -0.780221063211630       0.306139974550483     
  0.361619761831497      -0.303581429149796      -0.107754155186871     
  0.162605649919779      -3.478112310812943E-002  0.526598939362361     
  0.562208120409250       0.283353025585484      -0.169534555231398     
 -0.116573104932355       8.317422393493043E-002 -0.433413950815270     
 -1.497992597236097E-002  0.396975994441361       0.467174086070272     
 -2.309356641655901E-002  0.308203761995073      -0.251938595805929     
  0.579014490229392       0.353638850914055      -0.286582992097900     
 -0.502201955668136       0.121091051280049       9.012292578516545E-002
  0.242775411049986      -0.381814407522849       0.143364601423050     
 -4.728754479510405E-002  7.468125256840089E-002  0.161386245860497     
  1.575965029914305E-002  1.758312082165604E-002 -0.101458712737766     
 -4.576749313838777E-002  0.285814177505509       0.380801667533653     
  0.179152234708158      -0.160443965159250       0.263360843941694     
 -3.681201439104505E-002 -0.298164511275463       0.156642554192822     
 -0.174443696144758      -3.411276670952927E-002  3.142134717119745E-002
 -0.107438386287218       2.831275460625870E-002  0.320124849954278     
 -8.847988456099691E-002 -0.228028267156457       0.221027372324815     
  0.171345360008409       0.633649542798881      -0.321390019056441     
 -1.114372120809297E-002 -6.675143077103174E-002  0.189400308691161     
 -0.250775405493632       0.337394258976646       0.299572777475708     
 -2.283181068125182E-002 -0.295529549329262      -5.592204182813540E-003
 -0.190271266572237       8.940851300381303E-003 -5.074142095726303E-002
 -0.108800505547324      -0.519832324865053       7.204762088611076E-002
 -8.271764866857817E-002 -6.546860233220989E-002  0.289327737529875     
 -0.235368405454816       8.063774351665151E-002  4.042510367537819E-002
 -0.159498215830934      -4.085222683333258E-002 -5.436476651781132E-002
  0.171222327841553      -1.021295240638276E-002 -0.491337258884132     
 -0.303451128008354       0.176176559777089      -0.170541574517850     
  0.179769588302794       0.238639104399663      -1.338884629446037E-002
 -8.875770883398937E-002  0.147320244600639      -0.218692139337936     
  0.349231411954111       7.925822079032629E-002 -0.229317669786708     
 -7.811471617514236E-002 -2.476878916091555E-002  4.553073221798825E-003
 -6.538002428462557E-002  6.506427746288639E-002  0.177643757990199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1299074576754       -2.15918493690050        6.68601528095269     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.14068842195596      -0.997256552120899        1.13100753584371     
**************************************************
     Configuration num.    448
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.659799718192136E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15593080073121       0.120191269482393      -6.382563628548346E-002
  5.261436661789348E-002   8.10713794621882      -2.222738028514055E-002
 -3.619371221430661E-002 -4.137628419005221E-002   7.70015825527507     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.83681432720758       0.526120625904078        7.42045198689735     
   3.91700265691401       0.392935943644882        7.30925863405562     
   7.93279433742501        4.51067182905599        7.26511693388574     
   7.65031544528045        8.09807820881810        3.53248008783900     
   3.91839949455599        4.39895863916017        7.37514493216086     
   3.37735181052755       4.862368015437504E-002   3.52146950665201     
   7.57097170043715        4.18327443878899        3.44944644214286     
   3.51026990597122        4.07064064988106        3.52271168391218     
   1.67082235816592        2.25263747455074        1.51512889265472     
   5.65389060394745        2.22293118739694        1.60432610689122     
   1.71970581251332        6.26483049720339        1.57268353645906     
   5.73660043555929        6.30079993944151        1.53729211924486     
   1.62356193266710        2.17268096339702        5.43978919247207     
   5.70006448670139        2.21810229438602        5.40001926466085     
   1.71572595007738        6.20643185272857        5.45528196007458     
   5.68971251151273        6.33119436776712        5.37996577427071     
   1.87482749330410        1.66627648063253        7.33475264685680     
   1.24173318994306       3.011196489603599E-002   1.98136070556141     
   7.93896590846088        2.62576103540365        1.07122339722070     
   5.28475425941603        2.46277317245915        7.33219134368110     
   6.08886457905612       0.396078818172140        1.23587115868109     
   3.59611003097567        1.86616456985544        1.84933872603045     
   1.22430322898754        6.51873283934216        7.35819117910385     
   2.09740961455997        4.41091843748684        1.19366782223974     
   7.60246673329453        5.88560941401850        1.86937475270460     
   5.95863147943126        5.88608723826950        7.30163751587675     
   5.35152175298646        4.11470431326473        1.82534849256075     
   3.84156153252958        6.72628878226770        1.24533600592180     
   1.46426060375596        2.68884584002500        3.46997150993358     
   1.35279119451692       0.321419238543406        5.00135320228821     
   7.63568941182940        2.61624836932084        5.69335052411663     
   6.20083107577842        1.98735616102887        3.46618391990129     
   6.06800438083690       0.116405880954786        5.77270309814474     
   3.78665730649199        1.88780395134433        5.16627573903480     
   2.14722643379564        5.99520684170875        3.52251819791995     
   1.94910626479587        4.05947878801233        5.81384061287260     
   7.94316084576927        5.99717910138265        5.06317336106903     
   5.43092524943449        6.71381391963861        3.48606098686791     
   5.44353602542047        4.38852880158547        5.04226730546740     
   3.57231214552751        6.58587768166072        5.73047181233324     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.825555413743     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.510643507359529      -0.233044330635139      -0.535525942957070     
 -0.351542597697910      -0.585270875907851       0.357754367331446     
  0.372275722713619      -0.235438401105251      -7.725274514670154E-002
 -3.122886863340648E-002  0.146883955426518      -0.286698304595676     
 -0.533791230363715       0.292122482911564      -0.329513933673573     
  0.103657583148238       0.145103859655028      -0.380930951536864     
 -0.175216727217332      -0.700697512711470       0.355505958648787     
  0.385442316489309      -0.229678016081395      -9.928116327884810E-002
  0.252414238045482      -0.253414362820552       0.317648824253056     
  0.567184116016793       0.358842763328154      -0.229800239102028     
 -8.797136120328142E-002  0.307642823675353      -0.346556162395295     
 -0.418973737355331       0.434086220070582       0.352715757536474     
 -8.348138972588404E-002  0.454228169386205      -0.218407415263056     
  0.662323917069245       0.436988407842781      -0.251840266441136     
 -0.659464427658210       0.188029672237658       0.227958985205575     
  0.274389328848229      -0.479881683367114       0.155958190767282     
  3.865185022533844E-002  9.050661939719966E-002  0.195584818391609     
 -5.335827083417422E-003 -0.144695872494271      -4.751522346907366E-002
  1.259202098473129E-002  0.382679819572521       0.532391268588994     
  0.174522499013044      -0.115696708738410       9.227277474303960E-002
 -0.118768546741249      -0.506085629648126       0.221228746768063     
 -0.520815892098799       5.641535516712676E-002  0.102388092048041     
 -0.168602322504820      -0.119748595825745       0.170848043196533     
 -0.154935429350528      -0.253815837850502       0.287024908610667     
  0.314970769107591       0.511311171080108      -0.214849208142491     
 -0.185430315837689      -1.597170538774279E-002  0.110945940689696     
 -0.141659237680022       0.312701712364844       0.361120968729744     
  0.288034140754374      -0.283114869486896      -4.705669613780510E-002
 -0.102482649538326       5.512796900822350E-002 -1.279714648609611E-002
 -0.121679768548861      -0.382356767764264       0.170640332928880     
 -0.137283930024289      -0.156529958797007       0.109108238741453     
 -0.142153457848904       0.148372487024998       0.175410136401344     
 -0.272529807999152      -0.155210639212557      -0.212311798636063     
  0.176871004254235       2.707867667400843E-002 -0.476729971637697     
 -0.293401488042503       3.422629601871253E-002 -0.297045353962702     
  0.216432308800665       0.132646043209414      -2.559581432978529E-002
 -6.868610011991710E-002  5.872920634923229E-002 -0.262415991180393     
  0.325814654980945       0.135963176265152      -0.224159623873525     
 -0.174400383085578       0.108874056665920       7.943077181508128E-002
  0.291952227501927       2.653174528915657E-002  0.210890734282664     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4471649392382       -5.19675315078316        6.34967894094249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.78477362441642       -1.55321773211882       0.718785231101939     
**************************************************
     Configuration num.    449
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.659799718192136E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15543843495377       0.115409904736491      -6.357451686547540E-002
  5.260707079341844E-002   8.10914874107479      -1.787209791602141E-002
 -3.619992257733055E-002 -4.138338381398001E-002   7.70147950073919     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.83253375930822       0.518308134144493        7.41637162678605     
   3.91696151131282       0.392125060263193        7.31153349030821     
   7.93199377064080        4.50781449417375        7.26290577366012     
   7.65037506932860        8.09570365302186        3.53993025376750     
   3.91838124886351        4.39526898166298        7.38141848069499     
   3.37529092384217       4.432464430106718E-002   3.52244064712935     
   7.56925321156450        4.17762955039575        3.45367420320533     
   3.50479607193167        4.06502447231421        3.52240424241733     
   1.66508559743811        2.26073147545976        1.52011603169240     
   5.65350605165520        2.22239309035842        1.60593256613284     
   1.72063477320950        6.26673218623129        1.56743250025657     
   5.74830448434042        6.30302717505952        1.55001149149525     
   1.62331521093352        2.16315209538333        5.43719508327962     
   5.69596147663474        2.21375691417999        5.40251414181792     
   1.71316958945430        6.20289110892611        5.45433938800239     
   5.69025022401689        6.33354459859886        5.38886723736931     
   1.86700666906043        1.66906639886628        7.33101949202840     
   1.24656507371411       4.177528015641226E-002   1.97493073946538     
   7.92979612897270        2.62946598943190        1.06037597302698     
   5.27764230916885        2.45859184027386        7.34549115448642     
   6.09862656536222       0.403757172315348        1.23088953595874     
   3.60617271228804        1.85357246891295        1.84069381550346     
   1.23955445050650        6.54075298728822        7.37164433726394     
   2.10211966626127        4.40666914709182        1.18992430882285     
   7.60141833633825        5.90072860432112        1.86737662969719     
   5.97393719923889        5.88125851846562        7.31170664795793     
   5.32322417591886        4.12181085334927        1.82696705800875     
   3.83175123515121        6.72048147790486        1.26074452314058     
   1.44298719693048        2.68150728290469        3.46436021976663     
   1.35410504489913       0.306301877645080        4.98505630928320     
   7.63068745563673        2.62033749174248        5.71227134244894     
   6.18720076576300        1.97416238286303        3.46549040061195     
   6.06400062035884       0.123726387513526        5.79378535160776     
   3.78280235035185        1.88433273627453        5.16012243082935     
   2.13810422768814        6.00413317538604        3.52518191864715     
   1.94170590497206        4.06576983792609        5.80783814985706     
   7.93694531296601        6.01258457287915        5.06811048185829     
   5.44209982836715        6.71422828942959        3.49666951843039     
   5.46255179418805        4.37816335463370        5.02852921014832     
   3.55460165040173        6.59132047434142        5.73037219578820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.768245500993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.620877221375786      -0.193176276408672      -0.431507384478604     
 -0.449664933662825      -0.623843593672368       0.456743197839287     
  0.426061293921244      -0.232175401270154      -4.748826726745273E-002
  2.777529518327163E-002  0.145821438440666      -0.402271436653505     
 -0.530379323365650       0.345097772934611      -0.295417748942915     
  0.112982640726680       9.817950933771520E-002 -0.481963868467628     
 -0.229055870623738      -0.571555472197040       0.337962680166013     
  0.382210661594127      -0.139613754939732      -0.101195217646911     
  0.269653423993831      -0.431797779109749       9.281355755177784E-002
  0.541606600368737       0.412328240979131      -0.249528875908182     
 -6.320406563924891E-002  0.445131910789632      -0.214390660127531     
 -0.717968209770566       0.439485405105646       0.231131728879416     
 -0.128302675924130       0.525272582937985      -0.185567627432130     
  0.678313165266409       0.480104023622318      -0.211091361717040     
 -0.740761568335653       0.270802613375825       0.314584828334339     
  0.291533843934099      -0.534112143384019       0.156188538009455     
  0.103196952096644       9.475133115560531E-002  0.189447101146441     
 -3.676774637000661E-002 -0.234422253583747      -1.347224206711934E-002
  4.701652644752245E-002  0.411735245753443       0.640411086118685     
  0.154958752716225      -6.064673693529578E-002 -6.878849813273663E-002
 -0.193571492402073      -0.602698746435755       0.277416058572272     
 -0.706259604689852       0.131093362837744       0.170368369761828     
 -0.223451789584018      -0.247831673625194      -1.978723953705673E-002
 -0.205163258935932      -0.224159298093467       0.320091752910185     
  0.431394988363883       0.342585808163602      -8.431387004699617E-002
 -0.337631310934518       2.479900951421094E-002  1.344354744554785E-002
 -7.758166914381134E-003  0.209591712857241       0.382204578915280     
  0.498507667232230      -0.239640772523841      -9.663945450920057E-002
 -1.389950073971205E-002  9.250590533788662E-002  9.160348282388824E-002
 -0.116372292918446      -0.193345579878629       0.294724180459100     
 -0.149216758492543      -0.236003098945214      -5.635032582964361E-002
 -6.427639708636060E-002  0.215018734953659       0.239619196561364     
 -0.345993708312978      -0.237580594726939      -0.326237261721275     
  0.176977984894194       7.875925098417298E-002 -0.419094196377985     
 -0.258006771438738      -0.116088801973107      -0.367903029713740     
  0.222098715259937       3.453606482708663E-002 -5.012597710137675E-002
 -4.253162551424088E-002 -3.618058948951104E-002 -0.258540090025667     
  0.282713482704089       0.178965342305139      -0.191621155823199     
 -0.258091019189209       0.199160533405895       0.153364198182250     
  0.574718289076636      -1.766225460427781E-002  0.227090825038096     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1343320785389       -8.45618369934008        6.17375954771498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.38550796171306       -2.13231331376700       0.353284966298498     
**************************************************
     Configuration num.    450
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.659799718192136E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15542673476191       0.111043059838762      -6.239923083298489E-002
  5.259666633329278E-002   8.11101708974377      -1.304827824751793E-002
 -3.620701515311540E-002 -4.139149197458705E-002   7.70298843565231     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82978819513228       0.510460414839488        7.41328120466592     
   3.91733429007840       0.389485602849597        7.31485614414180     
   7.93276655292898        4.50550613084289        7.26135081498289     
   7.65120593611554        8.09349110734215        3.54741850730983     
   3.91815963522428        4.39252040307139        7.38808800063682     
   3.37375543976062       4.000030825724769E-002   3.52306523857849     
   7.56729815322671        4.17119312519101        3.45967646536517     
   3.50047166065811        4.05859307256963        3.52278762253345     
   1.66130072824400        2.26677606617006        1.52576929710490     
   5.65577992657359        2.22498032647243        1.60706715407425     
   1.72020244629840        6.27008536073855        1.56178232463023     
   5.75619169498828        6.30728344038746        1.56335242941852     
   1.62282548364543        2.15598127759649        5.43419800188518     
   5.69523298051324        2.21137582410474        5.40556310557260     
   1.70678583285027        6.19996233167879        5.45627261015859     
   5.69219234364853        6.33344342954186        5.39954282942307     
   1.86130215776616        1.67518160803132        7.32964982599604     
   1.25113566175528       4.960279043212492E-002   1.96787530028545     
   7.92299646714681        2.64027587424028        1.05841106523016     
   5.27363381627701        2.45269144015148        7.35972875795252     
   6.10639630077375       0.403432464313334        1.23155936249569     
   3.60326090759922        1.84194099262767        1.83615988427175     
   1.25056968861214        6.55983215334317        7.38591897738780     
   2.10243682313727        4.40006942461127        1.18986984064180     
   7.60671524802673        5.92131491976796        1.86530954375846     
   5.98495176190070        5.87591772530455        7.32172670667560     
   5.29455407795248        4.13106161451045        1.83579835442517     
   3.83013247699718        6.71089111817248        1.27490619715627     
   1.42232271394078        2.67669624858435        3.46071455861435     
   1.35427811798421       0.290493884338063        4.97382193922631     
   7.62413892304733        2.62032339461062        5.73257191451879     
   6.17421789167451        1.96414302461920        3.46880425825980     
   6.05521231962123       0.128697074658265        5.81087051507269     
   3.78192970236409        1.88170040764759        5.14913549362050     
   2.12349377407150        6.01281968700856        3.52428870671868     
   1.93824241678505        4.07330558485840        5.80153163079951     
   7.92938032798864        6.02748113037612        5.06919016742861     
   5.45612609298950        6.71753588881220        3.50694797616781     
   5.47849104279916        4.37127414658011        5.01916525947797     
   3.54383841715600        6.59701828018786        5.73461726009942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.742089306725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.682779335901384      -0.134039873417862      -0.310973299685122     
 -0.530103982234445      -0.640583268765507       0.520889575394299     
  0.460657428719527      -0.232255573583755       3.338172828518002E-002
  5.941227537903011E-002  0.128266632859344      -0.521763976454422     
 -0.541428620711279       0.387018913558177      -0.246661181367754     
  0.129239582777536       3.863781187884910E-002 -0.546383937782552     
 -0.256630336023780      -0.407600225025947       0.255379025978334     
  0.343161001026578      -3.861262672315499E-002 -9.737173520222095E-002
  0.219519993424737      -0.548973699079167      -9.195842057030873E-002
  0.487773638343749       0.367715696473314      -0.216821039408177     
 -5.099127815759723E-002  0.482333668748895      -3.452461587587671E-002
 -0.836812908499491       0.408785872076030       0.125743043974754     
 -0.146481384070534       0.549950336467457      -0.141716545404703     
  0.625737621355840       0.482987266004572      -0.172074277367518     
 -0.692882994637175       0.366872762578375       0.314948365187224     
  0.283800323238375      -0.532135733101373       0.116548892016875     
  0.144529173192491       8.070421849518239E-002  0.142171909776520     
 -6.424823873923317E-002 -0.254262153718348       7.058965520088213E-003
  5.930558820478340E-002  0.377930943784686       0.696642337025380     
  0.121805173618290       5.514253361618911E-003 -0.198612673071224     
 -0.250599521678670      -0.557144719841680       0.299304843098320     
 -0.716376260998324       0.195919483369942       0.217563675259498     
 -0.265369082206688      -0.348122081911149      -0.236809292001931     
 -0.216618740964315      -0.152870762651782       0.308678672786791     
  0.449884723357413       0.153958061307135       3.540516327852048E-002
 -0.436964224874001       4.521621885303816E-002 -5.669524120687657E-002
  0.142282637642795       7.892701547048256E-002  0.347373710764974     
  0.572630956833432      -0.175881475210729      -0.145790374968415     
  5.753556823405136E-002  9.957608355303295E-002  0.208792555202271     
 -9.966211980125091E-002  2.190067657940152E-003  0.410488388857204     
 -0.127808685606557      -0.287828595189569      -0.201905403665386     
  5.968923604861727E-003  0.278531463397564       0.232760628434132     
 -0.365264690858075      -0.298669128354332      -0.384483217129992     
  0.168944793468095       0.132583781688959      -0.329162819042483     
 -0.180876053315341      -0.248091392055813      -0.358565824236727     
  0.201311435435354      -4.671646738042456E-002 -6.215379893421490E-002
 -8.020904754947801E-003 -0.128710729843294      -0.195550838341837     
  0.218371750655508       0.198951357609967      -0.130897044835218     
 -0.321329808749054       0.244845453679156       0.218658196641542     
  0.699451378548129      -8.145317141524655E-002  0.212416837456645     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4779152340426       -12.0744547341350        5.60389070865529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01692503085717       -2.69691499315943      -0.115324468266666     
**************************************************
     Configuration num.    451
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.659799718192136E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15502477948336       0.107394128768080      -6.099372371848755E-002
  5.257936373190678E-002   8.11223219977505      -7.652813678475305E-003
 -3.621602720183806E-002 -4.140179445715959E-002   7.70490573556790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82819894391316       0.503213931001886        7.41031643124824     
   3.91666236105108       0.385757074328833        7.31961447416917     
   7.93423273624520        4.50296016790829        7.26077317710416     
   7.65223971035720        8.09154008866853        3.55513479894072     
   3.91601006083742        4.39011420691437        7.39492791855673     
   3.37305276574097       3.598475305200694E-002   3.52326548267703     
   7.56428124020213        4.16443579584503        3.46662429597713     
   3.49694988636298        4.05204998754949        3.52345632686788     
   1.65771663294858        2.27112995470223        1.53144156415264     
   5.66039573521630        2.22961752609034        1.60791707687942     
   1.71923842348051        6.27460515805110        1.55683532278232     
   5.75921942210058        6.31384443315690        1.57823096103457     
   1.62186584800539        2.15139591867948        5.43126392781047     
   5.69646655943334        2.21137799794275        5.40887993578662     
   1.69776462007789        6.19816219017778        5.46068531975502     
   5.69594106237468        6.33160656340510        5.41149459742584     
   1.85864111050572        1.68380787088852        7.33167437721520     
   1.25341220372688       5.468941378026145E-002   1.96186040975047     
   7.91628739805907        2.65704877162657        1.06613398828731     
   5.27216978393909        2.44688096544866        7.37255611022273     
   6.10885997096250       0.395405852543061        1.23631504815509     
   3.58864941512222        1.83216850846550        1.83583470041079     
   1.25817364209241        6.57427712977753        7.39752369810603     
   2.09910734043295        4.39201747916540        1.19561724291131     
   7.61903592164304        5.94450738682569        1.86561212337645     
   5.98987644941235        5.87227123765039        7.33077090525067     
   5.26863015591677        4.14103701132126        1.85337420037225     
   3.83664234532087        6.70007776428197        1.28902694508011     
   1.40356406779790        2.67296078774502        3.46110315689685     
   1.35304660430935       0.276610915456329        4.96920986756255     
   7.61490003925197        2.61528310488086        5.75138021846427     
   6.16042485198430        1.95769892862797        3.47603401061148     
   6.04158700499046       0.131429051085036        5.82288666782461     
   3.78245379699984        1.87992376591424        5.13429095791030     
   2.10721585031497        6.01876242447259        3.51979661267290     
   1.93687756566635        4.07997513615525        5.79583396637015     
   7.92152339849013        6.04038011378989        5.06912970940298     
   5.47208100327969        6.72281016380135        3.51757786001452     
   5.48930365669960        4.36864402282694        5.01363388810530     
   3.54119679821239        6.60146210316284        5.74320614488889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.763885440072     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.675848483464065      -7.680038947560819E-002 -0.184833842810740     
 -0.571392680156277      -0.643648012280321       0.539818924833681     
  0.460449911229180      -0.215295041611761       0.139354475955275     
  6.202664747363880E-002  0.109288599845349      -0.631793173137811     
 -0.542027326957761       0.425613208363559      -0.199049391894093     
  0.150973915168227      -1.673187656852846E-002 -0.563665618266768     
 -0.263824394559961      -0.231465457234808       0.137137238867015     
  0.281242196415515       4.529930996852891E-002 -7.396125016068780E-002
  0.145691326978422      -0.610412878322827      -0.195366258795559     
  0.404216853603942       0.258891022051355      -0.140007652267224     
 -6.235329238939147E-002  0.443867995206936       0.164112848618677     
 -0.750381642380900       0.335659844850367       2.134636638334742E-002
 -0.134641280456880       0.539703211859619      -8.775712413837121E-002
  0.501501813522557       0.444529304570130      -0.143661029199399     
 -0.513052884995765       0.459659227155224       0.239844361445622     
  0.237788427853640      -0.492787388835600       5.237780461332657E-002
  0.140373084676343       6.142449968142318E-002  6.288283643032737E-002
 -7.486228513903506E-002 -0.231585952070629       1.039996053031488E-003
  5.291775321057407E-002  0.292715919594102       0.689431467760390     
  7.890883727758742E-002  7.384825346482422E-002 -0.272662322016677     
 -0.267023312234305      -0.391834360029618       0.280770030682679     
 -0.589566171937507       0.251769670668331       0.235260517657126     
 -0.289731125758694      -0.412661488975139      -0.412299606799272     
 -0.192403680779724      -5.321018852841745E-002  0.243438097490139     
  0.334749735875374      -1.647682352007969E-002  0.109152305485265     
 -0.467125135803592       2.557455297983539E-002 -7.029110696498433E-002
  0.296434581623617      -5.935912394553773E-002  0.235660110770700     
  0.508878651864377      -0.109150240730225      -0.190821490110187     
  0.102080297983659       8.283233785871105E-002  0.295685928412352     
 -7.193796873859321E-002  0.159146625316565       0.501055017215594     
 -6.537352406007144E-002 -0.300384022355742      -0.298019853549175     
  7.492538358553169E-002  0.322390235823745       0.154876949031287     
 -0.321031854400460      -0.331695698340072      -0.381966512690964     
  0.159339107737423       0.183522159223122      -0.212376880308415     
 -9.238448242888903E-002 -0.323261329740354      -0.267552758722806     
  0.163117088338676      -9.722204640845317E-002 -4.866237375992358E-002
  2.219831226173674E-002 -0.210465515479623      -0.101169674724514     
  0.142463627324216       0.204378832924684      -6.256828969538031E-002
 -0.349626349137572       0.251054760684451       0.280916483724704     
  0.654407548341756      -0.157613112744116       0.168772617914888     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5689718386201       -15.4958528459990        4.72559507957025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.61506372624394       -3.37660374469773      -0.642502625840249     
**************************************************
     Configuration num.    452
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.853257052638065E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15423885031153       0.105008229911841      -5.878306760697666E-002
  5.255997810498545E-002   8.11343888501744      -1.822578545944441E-003
 -3.622339732973277E-002 -4.141021991251339E-002   7.70647371927805     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82764072707900       0.496554868091143        7.40773835799423     
   3.91450565606824       0.381346134846066        7.32529633759403     
   7.93630932516540        4.50028028506067        7.26151000818676     
   7.65294995139948        8.09117292807487        3.56293843056003     
   3.91259446052749        4.38859888634480        7.40134693672727     
   3.37227165229513       3.272128074495845E-002   3.52310155562863     
   7.56079783629773        4.15885602976162        3.47494361134587     
   3.49345306234457        4.04617146434482        3.52467713573054     
   1.65425049422999        2.27263974808577        1.53703055196931     
   5.66619973298819        2.23673203307214        1.60955351992300     
   1.71800959949910        6.28166045868166        1.55279232328087     
   5.75847230088625        6.32286715703829        1.59369781538441     
   1.61956163274405        2.14835238585291        5.42787493806797     
   5.69930562790405        2.21359545054812        5.41189569318689     
   1.68574687090526        6.19904249076567        5.46756708449697     
   5.70161320411590        6.32845817743904        5.42424806303080     
   1.85888496162695        1.69455197053758        7.33617725628607     
   1.25642725673272       5.697117867449966E-002   1.95699484878398     
   7.90898336360703        2.67995482231188        1.08504280407171     
   5.27125180058952        2.44304144426197        7.38175540077753     
   6.10759956930971       0.382585476481174        1.24379980586364     
   3.56564633113322        1.82484023837488        1.83947259254300     
   1.26017537964018        6.58240366837374        7.40393349271019     
   2.09390089834797        4.38481591228632        1.20554112459846     
   7.63420014909119        5.96816482434029        1.86947529547432     
   5.98889165953222        5.87167681817378        7.33971640671224     
   5.24538389631413        4.14944668029899        1.87513127014090     
   3.84906962942433        6.69062428308494        1.30143495935573     
   1.38429702729648        2.67026698507053        3.46632282183542     
   1.34981716648967       0.266099519028102        4.97301779364971     
   7.60454293425449        2.60589911612712        5.76740670079087     
   6.14825798324181        1.95723668469678        3.48534315094745     
   6.02226533915761       0.130277042140790        5.83114249776593     
   3.78333553077620        1.88150583922749        5.11631430703694     
   2.08968662435443        6.02043252339401        3.51304455154652     
   1.93700402413895        4.08366345581606        5.79029125070404     
   7.91462908266166        6.05259228019910        5.06855992596931     
   5.48877920066313        6.73131864109468        3.52893710072383     
   5.49290900537006        4.37012854636238        5.01129019898281     
   3.54769342491488        6.60360640854179        5.75480522953090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.818175638204     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.603405243732637      -2.026637845529159E-002 -7.932689489863015E-002
 -0.570500333384335      -0.631136089254939       0.512209023519562     
  0.434120307362043      -0.188458332060757       0.257505812163380     
  4.265236812582837E-002  0.101872221960293      -0.716841553228718     
 -0.543046135455339       0.460612133143051      -0.169399698780368     
  0.185027137453938      -7.501474232468873E-002 -0.527316251515191     
 -0.256144872328575      -6.413953405832556E-002 -7.296314395345306E-004
  0.193862891908244       0.106403087657265      -2.286509514415438E-002
  4.003231547671130E-002 -0.595941360112943      -0.212832211020957     
  0.312549570121500       0.110894125436057      -6.480247325656750E-002
 -8.426241151735971E-002  0.310387229479756       0.352910874572901     
 -0.520769296112140       0.232562549979636      -6.681137079382601E-002
 -9.022493595482402E-002  0.531173849282796      -1.055401986857520E-002
  0.307400736756680       0.375404048909443      -0.119014995033992     
 -0.198480294514415       0.520410766024488       0.100085788349817     
  0.142315397274868      -0.423213139488162      -2.661751193753970E-002
  9.084096024527162E-002  3.229988252682743E-002 -3.083992151689301E-002
 -8.945022421941988E-002 -0.169084186415526      -2.279584007910365E-002
  3.910371261927292E-002  0.168374873339323       0.613806987917346     
  4.434513294148354E-002  0.118675564533580      -0.283552872103919     
 -0.251694055772507      -0.148126298286969       0.238272859892191     
 -0.373289439332616       0.286390424592769       0.236118129337825     
 -0.294848494195017      -0.431373069628061      -0.506033316581587     
 -0.154726766945747       5.870789289493380E-002  0.148429442746035     
  0.143479593267841      -0.148751888665076       0.136272766428953     
 -0.420281082300163      -3.665983466276476E-002 -4.734649656717242E-002
  0.447072393901870      -0.165484742632422       8.150355638612136E-002
  0.335802545646176      -3.991565557902296E-002 -0.218443743034833     
  0.146331004236029       3.529445473512862E-002  0.323792594695783     
 -3.848362908335793E-002  0.253412909559800       0.539655126742603     
  2.442760741257709E-002 -0.276936566553739      -0.334543432729396     
  0.141171196454233       0.330529295377734       4.210548682289135E-002
 -0.208161928257168      -0.316834987734857      -0.334068892557122     
  0.147858086544162       0.209922658583489      -8.916992057277358E-002
 -8.332501486577092E-004 -0.324341713287196      -0.124259681515218     
  0.105136992863475      -0.106395421081505      -1.293974083336233E-002
  2.140991595552641E-002 -0.277282961226397       1.135323041630231E-002
  6.447276562110650E-002  0.197324310203075      -1.149705089408738E-002
 -0.327182846216904       0.234226470690258       0.340530411736599     
  0.447867933983035      -0.228198754831928       0.106904337009706     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9979406628777       -18.4292558604469        3.55232019346247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.09366776410191       -4.16652882608103       -1.17567364966952     
**************************************************
     Configuration num.    453
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.853257052638065E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15335349635250       0.103097167695910      -5.711460677687566E-002
  5.253483417799631E-002   8.11393834039135       4.260038533365110E-003
 -3.623052789978990E-002 -4.141837150777954E-002   7.70799073741546     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.82815478815036       0.490316151578811        7.40448296016306     
   3.91127005674715       0.375637383136313        7.33176625338971     
   7.93868716358586        4.49696928425403        7.26278460986881     
   7.65347387685246        8.09090082756916        3.56920712668010     
   3.90845755884000        4.38796257669246        7.40659370412899     
   3.37132536910630       2.994507553430418E-002   3.52179824002462     
   7.55697818469143        4.15392894856816        3.48284256687160     
   3.49000137339244        4.04014453837131        3.52568591263768     
   1.65095989481224        2.27125234897728        1.54186347461947     
   5.67250177242376        2.24341062581976        1.61100488054585     
   1.71640602232729        6.28878954682324        1.55077734057196     
   5.75548747982097        6.33161317429456        1.60724859700845     
   1.61590966750148        2.14719994570374        5.42495500015752     
   5.70301469285192        2.21805340618253        5.41464388561394     
   1.67224854099684        6.20186534163009        5.47496314082208     
   5.70656699520568        6.32360949626759        5.43689876747198     
   1.86330002038979        1.70744054588113        7.33894521639432     
   1.25969627574119       5.628095567407928E-002   1.95404584381256     
   7.90088499724405        2.70398353615687        1.11368936719268     
   5.27176606443991        2.44217594701865        7.38519447192172     
   6.10297860100618       0.368194099881698        1.25479210981634     
   3.53637643799445        1.81992558264605        1.84559714063431     
   1.25562727884920        6.58330635760589        7.40494688128556     
   2.08723755482869        4.37833480213455        1.21884062561138     
   7.65093145566265        5.98925420233428        1.87451415530763     
   5.98196061201772        5.87013837532102        7.34788206273772     
   5.22815222826518        4.15335249735235        1.89800359877013     
   3.86576520654589        6.68052704900001        1.30971103869158     
   1.36871069636701        2.66752127278384        3.47536118673185     
   1.34531829275740       0.260375622769330        4.98555501592813     
   7.59563745370110        2.59062632542100        5.77814422735884     
   6.13891943646971        1.96113413164083        3.49630061167246     
   6.00016164672035       0.123604926253100        5.83380949133706     
   3.78455397845857        1.88512064830930        5.09723983873395     
   2.07368619731279        6.01688398776620        3.50424997735790     
   1.93852565468922        4.08505005960019        5.78599591642843     
   7.90728635520492        6.05980904417041        5.06795025172407     
   5.50727918016583        6.74114148219306        3.54274365822198     
   5.49076323190015        4.37501814664451        5.01403618757755     
   3.56107626563708        6.60150309891303        5.76878565731216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.877285733426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.487137899339617       1.815928756322904E-002 -7.853083752015792E-003
 -0.531959376976997      -0.593204976759523       0.426891655559434     
  0.386864959920078      -0.170311866966413       0.368664217939827     
  5.079785380515850E-003  0.103963114384173      -0.753592265520854     
 -0.549455515559168       0.480579829910822      -0.157744524565892     
  0.227662834875628      -0.115360099519879      -0.432030975518665     
 -0.235838770877213       7.110991467488867E-002 -0.131417097587035     
  0.103337189244796       0.139935988486634       5.121979297193528E-002
 -9.800434183536269E-002 -0.514162474434638      -0.168233199909658     
  0.236607904634409      -1.462881110839682E-002  1.024144906042207E-002
 -0.120477397422048       0.115482304180418       0.479805654480559     
 -0.198432148916699       0.107705917574594      -0.115169124153689     
 -1.528402882150789E-002  0.529439805840408       5.972427868107772E-002
  7.129036920823417E-002  0.269138926385870      -0.108350239418757     
  0.148354441090135       0.527934645475069      -6.061160495526945E-002
  3.566106976210521E-002 -0.342704629717869      -9.816502524123039E-002
 -1.502467587757000E-003 -1.006111000658986E-002 -7.174193722744986E-002
 -9.802389831744668E-002 -7.682979181464725E-002 -6.815059755986191E-002
  3.115713848078880E-002  3.424750901367486E-002  0.469615025799931     
  1.837926846129483E-002  0.117590882761795      -0.217659955008990     
 -0.207693482967566       9.915587563370158E-002  0.156019919850468     
 -8.414928243139180E-002  0.288330005293763       0.221792330089161     
 -0.277843088466833      -0.411637193208928      -0.489094342403273     
 -0.110010384779001       0.162665358062852       3.449411809184976E-002
 -8.742602631377147E-002 -0.244460516622095       0.127970964218035     
 -0.310271970413725      -0.110191423855760       1.279078745133620E-002
  0.574291055648175      -0.224912442077801      -8.405505552740494E-002
  7.604833101949064E-002  3.475181250908604E-002 -0.219537335787644     
  0.171618197895886      -2.409231639883133E-002  0.301867862093130     
 -7.395907332747689E-003  0.266847642945250       0.512332959760490     
  0.130764806372305      -0.210057267337677      -0.304681504889895     
  0.195143505745914       0.311141142156140      -0.100890099660126     
 -5.288696520477161E-002 -0.245610656687758      -0.227064509171853     
  0.134883388225952       0.210725016650882       1.907878318856737E-002
  8.498952032565521E-002 -0.257985085494315       4.867574410648795E-002
  3.439107385387640E-002 -8.767508303203563E-002  3.100779924578326E-002
  2.083473428119328E-002 -0.314742651826136       0.118341719766597     
 -3.087771164874527E-002  0.176934976946519      -4.262465232390890E-002
 -0.273489559114471       0.186771431019588       0.374210781089784     
  0.153918088164702      -0.271180075733194       3.826239031844753E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2772627168089       -20.4034465105288        2.20854065924428     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.45537249186519       -4.83519078116560       -1.51563318065558     
**************************************************
     Configuration num.    454
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.853257052638065E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09311807137556       0.102971039526876      -8.933551424122113E-002
  5.167633098589768E-002   8.03276941944623       7.558336492087669E-002
 -3.651572146845313E-002 -4.174440189714991E-002   7.76866524334664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72200357950567       0.452815223960804        7.32577869164909     
   3.73365426001864       0.240260840721975        7.33750686025295     
   7.77284197165047        4.36091337908247        7.36094448393471     
   7.45635531925591        8.02622183633607        3.46286633199371     
   3.62092791555334        4.33160574781024        7.47759649970540     
   3.36165512087934        8.04005640858072        3.56696626476687     
   7.37983794537152        4.03072784117900        3.47564262150134     
   3.49669615284569        4.06453749289220        3.58490422012594     
   1.54535235749263        2.21266476746614        1.58182381151818     
   5.53997829614396        2.22278115838920        1.54759001080783     
   1.53854682436570        6.22708607598075        1.63017454435696     
   5.60120922966189        6.26111775066194        1.58763385776724     
   1.52946524852615        2.16619915130478        5.44767274100214     
   5.60801313967618        2.21139492169786        5.43602613178219     
   1.49575536951263        6.19808534064052        5.48385805154507     
   5.60375004660356        6.19914479207440        5.50684785077227     
   1.81457863827244        1.66762830860168        7.39205560918074     
   1.18460978767891       3.685086863380502E-002   1.87431625921285     
   7.75677513387562        2.60802113881644        1.22007894142610     
   5.15712455478972        2.47576128545041        7.34832966334065     
   5.95403870900723       0.315876885853267        1.15528369481743     
   3.44829972456474        1.80526462799318        1.79025449751915     
  0.984109358983058        6.38947855524282        7.51857907997385     
   1.84224334695389        4.34340935135839        1.20333697835572     
   7.43290322872312        5.88580379219481        1.88309148136145     
   5.78880928732438        5.77724488842430        7.43121380790680     
   5.15635470172738        4.06206409817194        1.90974946884346     
   3.68289740663505        6.54578127424666        1.28556674696002     
   1.26360250004697        2.66575103659056        3.50963901159005     
   1.27009738113579       0.288435749089799        5.02530396055538     
   7.48935576497897        2.42443961029802        5.78531432542222     
   6.06599491793690        1.96314807039059        3.46737887201829     
   5.80484232354348       6.625335527699049E-002   5.64163794380709     
   3.67903850691744        1.98269469937695        5.09571099882681     
   1.96175240359028        5.95838020450328        3.50996327032843     
   1.62289061978659        4.02951061182881        5.85209657256867     
   7.73807780633619        6.01792920672457        4.92454012534514     
   5.29079688205329        6.58930006692341        3.51493446982895     
   5.36634152815700        4.32340778628820        5.13218569771499     
   3.39596714954786        6.43078576962414        5.85162475834430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.796220951597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.097060649882129E-002 -2.957045289600912E-003  3.621408259294259E-002
  0.110013364604130       0.459804886135304       0.209273277389764     
 -5.718973020092408E-002  2.671423615027177E-002  0.153233761629675     
  0.292781795426495      -0.140947254028646       0.169777633188648     
  0.146310809615490       0.111385398437754      -0.346311726481424     
  2.792021891967392E-002  0.404180566119561      -0.155987045972519     
  0.354579065193585       0.742408917674410      -0.115097144182280     
 -0.569323076724019      -0.101108105058705      -7.249112429865356E-002
  0.364394853520098      -0.352864163259302      -9.838997112388323E-002
  0.202421144099723      -0.577914293410390      -0.365320346118550     
 -0.154288721956812      -0.639081012482625      -0.400310800914607     
 -0.495588426526700      -0.362369704536639      -0.222701608424122     
 -0.130967296932662      -0.218460812992135      -2.756026179855527E-002
 -0.576955956251719      -0.295726135945135      -7.214936817787980E-002
 -6.649449392473837E-002 -0.272635585064652       5.655325664137556E-002
  1.804789894528950E-002  0.209664010230105      -0.689553901898048     
 -0.381155100833592       0.200231164484208      -0.154843366159889     
 -0.262686767390511       0.457182951016425       0.208198361973493     
 -0.309649420153465      -2.201107866348469E-002 -0.275036545697794     
  6.192050573510654E-003 -0.265045904251557       0.447722588578907     
 -0.200475045647264       0.410329072454866       0.170816149055952     
 -8.474721616713300E-002  9.439978278613056E-002  0.545756617492797     
  0.157961137643879       0.186240339678830      -0.931601710623053     
  0.153885267416323      -0.304337587083657       0.249583855053604     
  0.431547503540710      -2.104029661428938E-002  0.154195435852827     
 -9.464610756195647E-002  4.561176453850287E-002 -0.228295011491168     
  0.153907696685200       0.263414344856074      -8.377266080591395E-002
  0.146113804796921       9.059593181705275E-002 -0.159097514888062     
  0.669023792793992      -0.219184012999528       0.172783113394665     
 -1.733649407341745E-002 -0.335678246191125       9.721741293977454E-002
  4.864208825768018E-002  0.172407142979091      -1.319091152541224E-002
 -0.413474210462114       8.885468719087801E-002 -1.631224621243134E-002
  3.403480471377451E-002  0.112665022466035       0.605662547491914     
 -3.144436556882615E-002 -5.110469936342418E-002 -0.254795091031773     
  0.374447098338932      -0.102229259308027       0.479061975229331     
  0.660064722041170       0.562377698004133       0.194485073717387     
 -0.216899381302752       3.419569133172736E-002  0.681482462235979     
 -4.866658122934764E-002  5.262304146686284E-002  0.226149287975755     
 -8.506497957425846E-002 -0.230710902000785      -0.102133244533087     
  1.218195506126898E-002 -0.193220671340531      -3.460058903822961E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.66125504318400        6.28467206092913      -0.453060074782031     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29950503331936       -11.3586493321173       0.814137439249239     
**************************************************
     Configuration num.    455
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.853257052638065E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09422824548464       0.105716658357338      -9.304046413572736E-002
  5.169058374587691E-002   8.03567604088080       7.656366912458992E-002
 -3.653127407711352E-002 -4.176218148140316E-002   7.77197403762729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72517558435273       0.456680402889558        7.32596913757765     
   3.73301727650670       0.239819026893854        7.33218720178588     
   7.77224973546849        4.36327552505974        7.36907539108918     
   7.46229276275217        8.03029414964702        3.45145222599339     
   3.62124794548996        4.33160471417029        7.48035977956358     
   3.35831270613326        8.04213726035380        3.56938118919260     
   7.37962494571505        4.03080149424089        3.47198675222163     
   3.49544660396593        4.06473000232635        3.57935646020816     
   1.53825098167687        2.21115805068997        1.58306963147425     
   5.54313076739699        2.22872565094237        1.54868582917975     
   1.53134574771339        6.23586855711812        1.62939829300728     
   5.60242539208357        6.26146572308526        1.58250873756367     
   1.52621390301617        2.16494561389533        5.45765279313198     
   5.62259349871143        2.22106078834093        5.44346521103149     
   1.48217412120916        6.19724486214186        5.47372515506417     
   5.59995030971559        6.19417223405446        5.49706092054872     
   1.80655918853750        1.67417294436530        7.39113586536728     
   1.17250938267269       3.897204011965956E-002   1.88360715098154     
   7.74856946916422        2.61881536489699        1.22093952611202     
   5.15432905075845        2.46916271168635        7.36855633211988     
   5.95464950154715       0.335238863420727        1.16657547951186     
   3.46884685478724        1.81215532031351        1.81056358413774     
  0.985669028207515        6.38631417884431        7.52594472790631     
   1.84236525413555        4.33279349113205        1.19332097938415     
   7.43814883911008        5.91129950126107        1.87959715539822     
   5.78892448793180        5.78387426209169        7.43643937401510     
   5.13678848652994        4.06382576478798        1.90990124070022     
   3.68808266572904        6.56078013470972        1.28197632433898     
   1.27146923339403        2.67256029520142        3.51772211491557     
   1.26456536054183       0.281554714271268        5.02631424175924     
   7.49149571279717        2.42777740261639        5.78054903490302     
   6.05965641945787        1.97611984035760        3.46362901275658     
   5.80797632533273       5.813635369491738E-002   5.65449334036087     
   3.68369095335346        1.98826344276503        5.07721071049908     
   1.95507464063728        5.97577901999082        3.52091975697417     
   1.63286225240014        4.04302053315378        5.86065906175708     
   7.75068581131969        6.01571992860266        4.92694818243589     
   5.28430210153465        6.59816713640011        3.48473869734896     
   5.37136100121089        4.33107704171618        5.12556191560873     
   3.38201357799075        6.45055989536611        5.84325989624121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.800941708752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.184897613985181      -0.120936493648299       4.723757086926662E-002
  0.167155527183759       0.429597456562249       0.251977633324528     
  1.679533609218018E-002  0.125546577249714       6.852181775551103E-002
  0.115983246004232      -9.846203916136614E-002  0.243504116450062     
  8.120895223881845E-002  0.161739853448594      -0.343147068817372     
  0.102872848877960       0.473106612700405      -0.163154706449418     
  0.374656174599895       0.771151363492414      -0.124527981663854     
 -0.625526367317038      -0.167921951014431      -3.473945174388972E-002
  0.616411218866713      -0.311562120808768       1.293614688166821E-002
  0.107017866691905      -0.610334914310849      -0.304426798765304     
 -3.746397624638535E-002 -0.834626295372463      -0.332076329451174     
 -0.562323570975606      -0.233104137444685      -0.286076654771943     
 -3.551414709202035E-002 -8.253555271339594E-002 -0.159744654543625     
 -0.934024116302681      -0.417776444451965      -0.183611124471801     
  0.232988285745446      -0.234945673271651       0.258510075562217     
  5.729278400379177E-002  0.450572942068860      -0.576897769051027     
 -0.326298552520166       0.134894622494807      -8.121982718894101E-002
 -0.195075766195398       0.539353121112968       8.542280259511745E-002
 -0.251187408640204      -4.416424807405171E-002 -0.244521369327282     
  3.723335648557289E-002 -0.197071872242892       0.157963160672248     
 -9.409351824793366E-002  0.275964274220463       6.000948958212287E-002
 -0.471508168028261       9.003639682970559E-002  0.387740307110197     
  9.836723452087304E-002  0.267610138665338      -0.954939472209439     
  0.103414764661415      -0.106789871956177       0.365781413432722     
  0.432211361749860      -0.173883469125998       0.192794379436695     
 -9.551625663950682E-002 -1.378353976067831E-002 -0.341210493264706     
  0.298896064247476       0.337129378237692      -0.140448190701754     
  2.229674688954082E-002  3.770214028745412E-002 -0.194804826378732     
  0.566878868503208      -0.229803789351223       0.146019603322097     
 -5.466349316126033E-002 -0.190796119680124       0.151982099357162     
  0.130457451388796       0.216587369921556       4.774697376135602E-002
 -0.260708410060413       4.050436325350108E-002  9.333766408848844E-002
  2.780764009626236E-002  0.139031063320161       0.507522296562180     
  3.366369846126858E-002 -3.672159848304381E-002 -6.622516654605988E-002
  0.360167338926785      -0.203354014129598       0.201663136606238     
  0.588241018282212       0.361525033590181       0.168883519518945     
 -0.526943473812397       3.506167865578519E-003  0.572274453600753     
  4.980203570462912E-002  6.783556364931833E-003  0.591028577779005     
 -7.961454643638045E-002 -0.318879995687815      -6.451962656496962E-002
  0.126723428641186      -0.250622803292955      -1.168560787357039E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.69895132248862        4.83246916905288       0.650543784254168     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.82352636420103       -11.5711795661670       0.673504871989960     
**************************************************
     Configuration num.    456
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.853257052638065E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05198690159645       6.637603230809677E-002 -8.563650852206398E-002
  5.254726026345021E-002   8.05685434448269      -7.765135618688038E-002
 -3.657259377994049E-002 -4.180941774741446E-002   7.78076474284352     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59779009052401       0.343429172673999        7.28925840809203     
   3.69709315036399       0.322068221115305        7.42426486639206     
   7.73455091209038        4.35806177147562        7.27461048828095     
   7.42346214420465        8.02561803110862        3.40897237686915     
   3.65928389539390        4.38119295590548        7.21919013281133     
   3.31781684082149        8.05023139387663        3.39442085332022     
   7.27120495534343        4.05660651266361        3.41041612101131     
   3.31176891988359        3.92449286637866        3.40430280940783     
   1.45434553882855        2.13649308241861        1.46494577437076     
   5.52581387121811        2.21322821066048        1.47544747621391     
   1.47145765587487        6.19664924809260        1.52813140182222     
   5.48227946459399        6.25533652596511        1.49561596944356     
   1.47249914860342        2.16238987427918        5.39123911711235     
   5.46936568793300        2.22869264215667        5.31415508500690     
   1.52873661049333        6.17187705300583        5.41659348741608     
   5.48451235533884        6.23739979108675        5.36845637390114     
   1.64483031725833        1.67315594142280        7.31209747063509     
   1.08575230653677       3.835907870421072E-002   1.83468215548018     
   7.66807338086127        2.56972155059096        1.05590861160863     
   5.03672811475197        2.38065467795559        7.26961445474753     
   5.91439046751950       0.262315656258290        1.19296179331383     
   3.38262658612642        1.76813064540402        1.81513876177433     
   1.03134363547825        6.38552692809819        7.41474302858819     
   1.93384655817584        4.30370110775177        1.09035373573221     
   7.38449948667801        5.91408750106406        1.81323834546959     
   5.75406265896594        5.87017287589730        7.20142116116933     
   5.12537612671992        4.11656622562242        1.82501474697555     
   3.66814761438035        6.61577609133704        1.07450735131624     
   1.19767338103146        2.60183466653668        3.40515091752933     
   1.24210161695971       0.283415103508488        4.98212098377689     
   7.37465593015854        2.47783290527197        5.69335874735473     
   5.93154016740141        2.04137660816967        3.41970745017725     
   5.64277601943402       0.127513718842315        5.70576493514516     
   3.58696634047380        1.94084044804795        4.93783641174023     
   1.88393199405958        5.95886495892809        3.40216313597153     
   1.72594706187958        4.03891059553879        5.74079926655564     
   7.61919391741217        6.04970766072639        5.02923060248565     
   5.21941579346102        6.62184582573682        3.46236339891407     
   5.20118664172141        4.30291376134358        4.94855991944790     
   3.36597174438540        6.47220267535590        5.82908149142885     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.743933439866     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.257455595223991E-002  7.449826029563844E-004  2.662865970370666E-002
 -0.269477043909172      -0.199717272012585      -0.532976046681173     
 -5.605034411807508E-002  7.051086549675900E-002 -9.851082330890161E-002
 -4.681415504701286E-002  2.784634318134083E-002 -0.452336391013582     
 -0.210618719441858       0.158939362541977       0.759380170608776     
 -0.177554416039749       0.319669918465926       5.264654912412984E-002
  0.256092273852801       0.645033968120710       5.379503078345715E-002
  5.545265567617356E-002  0.283848377544802      -0.393458416762884     
  0.617844504446280       0.125635671829009       0.313741893185766     
 -0.100345548039094      -7.182671150567511E-002 -0.108313092818770     
  0.282392213336460      -0.232011621685881      -0.714487907647546     
  0.713103510412405      -0.317082026413063      -0.433137526722855     
 -0.197747326030657      -0.323593060618316      -0.223948139291193     
  8.547876573838380E-002 -0.420765955432380       0.579484779736168     
 -0.911583103750171       0.231097157022283      -3.869047342347808E-002
  1.214787905844136E-002  0.177513590430846      -0.819289494405044     
  0.221789627710450      -5.303500409938781E-002  9.161655645487099E-002
 -9.405724908744052E-002 -2.427026587051941E-002  0.387003449843204     
 -0.582256352162908       0.133890550986907       0.120108411640186     
  0.118431319553057       0.306869712156514       0.599195395894052     
 -0.296015352844068       0.657990155642601       0.142947149952968     
 -0.201703942810820       0.136859035749156      -7.190427961631400E-002
 -0.135597580095122       5.109018430505752E-002 -0.642073502592372     
 -0.358722791216055       4.190754951733992E-002  0.333332705832611     
 -0.132837796151746      -0.215956678092563       3.136051967479313E-002
  0.231670804945604      -0.527255128472132        1.14269365183311     
  0.346043236852484      -0.161786244748140      -0.531545445130114     
 -0.256489510675616      -0.150366497560826       0.596651606003741     
  1.527785092239343E-002  2.391498270536603E-002  0.218888524283573     
 -0.174565578428027      -0.289609041460194       0.308599007702790     
 -1.597078971666620E-002  6.114062892675318E-002 -0.144050452745606     
  0.216354667673124      -0.572111964348422      -0.598945413775570     
  0.393507105188391      -0.306943359319170       0.110645881720087     
 -0.204724822222630       0.112860093724911       0.173157239389694     
  0.289094143212554      -0.141636425836103       0.459190232138118     
  3.773893877359086E-002  0.303568125603770      -4.543023925389025E-002
  0.318471542057159      -0.179948732466951      -0.168502555390879     
  0.132484277288306       0.158932684435114      -0.373316410940074     
  7.302587469455184E-003  0.297728052261933       0.420814798823698     
  0.191566689898173      -0.142659837856236      -0.513321692498873     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.60161784850152       -3.15503836079730        5.93885903017993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.29698434872396       -1.29103947088103        1.74581166870536     
**************************************************
     Configuration num.    457
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.906305249279705E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02665764054112       3.440569197697808E-002 -2.253537637690713E-002
  5.223424129035160E-002   8.03415630243613      -4.207128605932057E-002
 -3.674304677013636E-002 -4.200427787375006E-002   7.81702836205148     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49205124925051       0.322953952848802        7.39730005855468     
   3.57861161842653       0.272248842099657        7.41009788631770     
   7.58855327279610        4.28071410091212        7.44861826532606     
   7.31100438568633        7.89775033287963        3.49727414033535     
   3.54533554819906        4.22430546100317        7.42614504591273     
   3.22022010524065        7.99751187386664        3.44147118160816     
   7.18685521399380        4.01045824333904        3.46166098073198     
   3.28243104746030        3.95564577876192        3.51739534789646     
   1.40760451186023        2.19376832020597        1.56715933138208     
   5.39057463975747        2.16762927708097        1.57364944047623     
   1.41025974016197        6.21525520034882        1.46978796940619     
   5.37835412893351        6.18869618821207        1.55659595867876     
   1.37381798063784        2.13216054202042        5.46437859420678     
   5.45272380141397        2.16172137040396        5.41133906130499     
   1.37472587335268        6.15253820083734        5.43968519639541     
   5.40523072118716        6.15365766269180        5.46078738055974     
   1.61419191568631        1.74136058281827        7.40683155736615     
  0.971370098440756       6.792528170636179E-002   1.93249833395812     
   7.54482945637684        2.61029433164591        1.20767831594480     
   5.03601554057859        2.37111671277901        7.40579131494315     
   5.65032391191462       0.266805441985840        1.19397612818326     
   3.25803107629265        1.82317164448285        1.85313869992757     
  0.901769697916070        6.34128147839372        7.39075817617490     
   1.83309687203505        4.32507261060875        1.24093711139235     
   7.27421286648057        5.87471538197292        1.83443886089763     
   5.60152765575996        5.72243388372589        7.46705154193543     
   5.09391872778301        3.96206314090198        2.01351232735625     
   3.54273687497016        6.55252178048516        1.28140875646868     
   1.18000349693491        2.58875351246400        3.51439161712578     
   1.17173332193798       0.212773407937670        5.10881463905564     
   7.35122423234033        2.43060270434218        5.81439050296536     
   5.91008651317065        1.90241372200039        3.47185480061962     
   5.66343732376113       4.192441686973850E-002   5.84905584836217     
   3.56226672746992        1.88041475364630        5.03301249978440     
   1.77997392899200        5.96687847076391        3.48674366984546     
   1.65990124680076        4.03798773025380        5.86818776870804     
   7.48888210622043        5.95486440328292        5.10433942870821     
   5.12391452499556        6.51458931956880        3.55440550195889     
   5.22142983285309        4.25888667242075        5.10922654618766     
   3.30891143199308        6.38833782068430        5.81575349369226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.863349852203     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.644255128034895E-002  0.257703557792302       0.305260899321248     
  9.445949019329947E-002 -0.264241430314720      -0.102142716057645     
 -6.102555116001579E-002  0.149757132694731      -0.614993981404448     
  0.163713382462320       0.198645420543293      -0.136737895212163     
 -0.261934220908701       0.569783909361580      -0.337961431932634     
 -0.147288148385792       0.239030814198117       0.285901339092646     
  0.488469063364040       0.401238209703284       0.250804869815838     
 -0.429860391783180       0.374719660126664       0.314566617603310     
 -0.396211704000010      -0.218036407083729      -0.147927065213699     
  0.351929119040055       -1.07681913323966      -0.215381499228543     
  0.156383961781527      -0.255163508391663       0.999468289029525     
  0.554660231710651       2.922370112432559E-003  9.729706225879461E-002
  0.250864799957967       0.171050681417374      -6.669296225130751E-002
 -0.146389934330769      -0.236524438163123       0.313666606418905     
  0.477252683729981      -0.274952265064924       0.202548315277558     
 -1.548595721146848E-002 -6.718542666870062E-002  0.502704392308322     
  0.187236302475019      -0.277517433444250       0.249989292166986     
  0.183978172396925      -0.225610492758927      -0.529751104728326     
  9.056535547445131E-002 -0.341462535638736       0.242793201798203     
 -0.235135719643971       9.146665847127651E-002  0.146707642254609     
  0.319963900003384       0.253023660270787       0.144371783793185     
  0.337110482857414      -1.103167751935167E-002  1.363946655685210E-002
  0.113396225905251       0.436143431889454       0.117861162467860     
 -0.294615252519901      -0.122389603899619      -9.499513007185302E-002
  0.104695363710688      -0.156416345173632       0.290882303286594     
 -7.811684439147784E-002 -0.222757586269272      -0.396604350729662     
 -9.810722377726244E-002   1.04773684211236      -0.563560541947018     
 -0.548808861625821       0.127999989129905      -0.354726753290969     
 -6.272856365039460E-002  0.118171187774178      -1.694479738233178E-002
 -0.325035711470780       0.260391634014539       0.117214575209830     
 -0.412470686369801      -0.172261337316879      -0.148629747861124     
  5.645336662180775E-003 -0.341788941786212       0.203840936688280     
 -8.357842008381781E-002 -0.149706424228419      -9.920208407490368E-002
 -0.134406902706287       0.112762293100844       0.274281419847302     
  5.103348755703681E-002 -0.235119746947127      -0.208247283549638     
  0.105096382066545      -0.122598129301839      -0.232339472040204     
  0.208333079115795      -0.128345349893506      -0.189131631871822     
  0.165907049971488       0.276040461955965      -0.764641811997196     
 -0.288029627162047      -0.224592198533908       5.815629996904146E-002
 -0.211059920659809       5.963642721798304E-002  6.891895316266426E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.47892270873651       0.895938385416128       -4.36379174684801     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.25860853635596       -4.64367690590773       -2.81179658751856     
**************************************************
     Configuration num.    458
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.906305249279705E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02742611857975       3.371379061147465E-002 -2.549659845063833E-002
  5.226329880363952E-002   8.03509049947559      -4.700242613662148E-002
 -3.675160345393570E-002 -4.201405978775674E-002   7.81884878375935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48696097169360       0.320163441389976        7.39710156997119     
   3.58402918727995       0.275660172988013        7.41704914190440     
   7.58625262094967        4.28138483660103        7.44573596717144     
   7.31215905047215        7.89409887886964        3.49490665361000     
   3.54583968860159        4.22214574659110        7.42083752950567     
   3.21561201351533        7.99647311361237        3.43152005008197     
   7.18325134820934        4.00838907381197        3.45656076241334     
   3.27851365554950        3.95173946020453        3.51020352293757     
   1.40407006910490        2.19018825241660        1.56559468433065     
   5.39478609979053        2.16374350828045        1.57874420095517     
   1.41344639103417        6.22172022830557        1.47198962395959     
   5.38721527197306        6.18886740595965        1.54588620617237     
   1.37296783551300        2.12469129012129        5.46604187119103     
   5.45559254593834        2.15195886718688        5.41332677507252     
   1.37943780999858        6.16135168452111        5.43305552478033     
   5.40172344963691        6.15492406781276        5.45103298744287     
   1.62738369969856        1.75017408065866        7.40319073823077     
  0.932733515587422       7.134838504312527E-002   1.92322733681640     
   7.56317680020566        2.61694224993739        1.22057459938873     
   5.02129560997240        2.37927311946390        7.41829013610925     
   5.65397046550485       0.258953840719613        1.20567190337381     
   3.25008206258576        1.84668663694733        1.85566922862764     
  0.895630508587574        6.36142672793666        7.38990669187610     
   1.81777522828993        4.32311531532356        1.22423686534096     
   7.26030376719331        5.89195020471786        1.83590749228434     
   5.59081791115671        5.72078355058546        7.46050804567908     
   5.08302643851066        3.94775461391941        2.01340177119759     
   3.53834639496352        6.55249762386674        1.26961196985931     
   1.18811536124971        2.59908946791042        3.51849567684116     
   1.15049937969629       0.197467129409519        5.09931311549229     
   7.34423900508418        2.43617164146957        5.80750249784431     
   5.88865052112583        1.89503640249174        3.47255032957450     
   5.68262534692010       5.084040951334232E-002   5.86236297821598     
   3.54932734744073        1.88864408802660        5.03934225646709     
   1.78127441802676        5.95628054716196        3.48668280145902     
   1.67424670874734        4.03441667184559        5.88129028901198     
   7.47872910874097        5.94613285753848        5.10539469372539     
   5.10817061215097        6.51253254339940        3.54693774812931     
   5.21669517946624        4.24309952642134        5.10434564231343     
   3.30801365243900        6.37594862694745        5.81222173326770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.838666301272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.119447021884403E-002  0.253249313541843       0.405517121657721     
  4.615345697540978E-002 -0.289179026849630      -0.126200754465862     
  4.566447271260149E-002  0.189371447817488      -0.631143139946688     
  8.089365239027722E-003  0.215537506230519      -0.161314344297584     
 -0.361899680509409       0.560711090328973      -0.288650185980519     
 -9.825359586409300E-002  0.314175868748890       0.298344245312618     
  0.470562697415108       0.371155230982140       0.306449116223824     
 -0.399138253823418       0.370027767126769       0.404745063638768     
 -0.323521048516196      -0.106913961285062      -0.103337195578790     
  0.270908344151419       -1.11690426685859      -0.272760956561855     
  4.808741882841205E-002 -0.376409517831057       0.761174437292317     
  0.161357988763478       6.575859336276010E-002  0.141987905216788     
  0.279018731134377       0.315669462706158      -7.584149758164174E-002
 -0.381224942269337      -9.376842597449027E-002  0.296255484134849     
  0.298953989128401      -0.477045316718754       0.357068688298871     
 -2.051777718549857E-002 -0.226892663361287       0.550062932947505     
  0.111137195368450      -0.397310176718436       0.251748697000047     
  0.442950496596038      -0.217563703357021      -0.460642673952870     
 -0.190640229671812      -0.307075679817456       0.128764673598434     
 -4.672464342803478E-002 -7.508162379403675E-002  0.104612703575211     
  0.260505284762975       0.341585776684506       6.243359989966425E-002
  0.383433363179768      -0.262844484721146       3.334238544196220E-002
  0.141143211496661       0.310329474753170       0.135057229223404     
 -0.308992165830557       1.813508316484785E-002 -1.369837393703139E-002
  0.285545734775320      -0.315558712629407       0.279678976659435     
  3.359875877866057E-002 -0.212096361639704      -0.400549815871006     
  5.834110711542252E-002   1.23586613853979      -0.573719805295557     
 -0.476024986931803       0.177045780969081      -0.288977772048160     
 -0.166198041546901       4.440115347227894E-002  1.148736155976695E-002
 -0.194631521481798       0.423928022418945       0.147895536800489     
 -0.288311511539589      -0.177805701976542      -0.105053765617465     
  0.123350729427698      -0.358719329974256       0.190934759569815     
 -0.277816645520111      -0.237008631581895      -0.209344337727784     
 -2.878910452602004E-003 -7.658079324716405E-002  0.269856245266748     
  1.516621589192894E-002 -0.120221989217458      -0.309605213675777     
 -6.891686293578578E-002 -0.104737140631017      -0.327740069200187     
  0.330979131869305      -0.127265457632210      -0.227980454369944     
  0.196566734728921       0.284167711608760      -0.702128692304700     
 -0.233347967357621      -3.564042548634851E-002  7.659219751573214E-002
 -0.168235499611245       0.230738345277421       5.124186284607893E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.33665494502523       -1.05009687542277       -3.63644854399024     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.76274571391858       -3.84094088347502       -2.10459032184158     
**************************************************
     Configuration num.    459
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.906305249279705E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02859626324025       3.283054320746628E-002 -2.919159257188268E-002
  5.229039850372298E-002   8.03563231173413      -5.205867353468074E-002
 -3.676113660595358E-002 -4.202495799032589E-002   7.82087694762302     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48184264697673       0.317723581385433        7.39750299305343     
   3.58958301994696       0.277855901439934        7.42363548491950     
   7.58434461428201        4.28164735013797        7.44127678143502     
   7.31386373719977        7.88977483340033        3.49131272492032     
   3.54649603404716        4.22019791334661        7.41492876882989     
   3.21084484960190        7.99604094454505        3.42174266093175     
   7.18091747414303        4.00685938924679        3.45154967708096     
   3.27415932044036        3.94742053345524        3.50341115193434     
   1.40056200971044        2.18622354476574        1.56271662628282     
   5.40049744725554        2.15505585859390        1.58114406347041     
   1.41676062470607        6.22570177220289        1.47689226223541     
   5.39640159789928        6.18911129635187        1.53471289433561     
   1.37321557629548        2.11898373356380        5.46728452994125     
   5.45716254710800        2.14114509948329        5.41673821721856     
   1.38616234585287        6.16797194233498        5.42764496038583     
   5.39816552562289        6.15615280506153        5.44253128233799     
   1.64191933026009        1.75269276931335        7.40187201093882     
  0.898996255164596       7.075573004348770E-002   1.90808049469857     
   7.58091126621169        2.61793789559845        1.23414160783377     
   5.00621302667269        2.38599884487691        7.43259747147349     
   5.66142718237783       0.255910219002448        1.21836332883337     
   3.24804414369660        1.86309742867380        1.85766872974724     
  0.892910095285077        6.38455317825233        7.38911461042006     
   1.79818050033898        4.32024555086244        1.20640633024878     
   7.25134351647766        5.90409362077931        1.84092283199011     
   5.58065626887859        5.71512164862666        7.44796132839522     
   5.07318987241309        3.95097831983062        2.00406876643358     
   3.52608610803992        6.55575956826014        1.25368994606195     
   1.19460030522181        2.61160511914354        3.52436397708182     
   1.12586749437948       0.188113110139706        5.09210520152020     
   7.33259258209489        2.43846046744701        5.79662136246569     
   5.87044078172663        1.88304529559225        3.47552811412939     
   5.69708976174279       5.579288393805910E-002   5.87407173284499     
   3.53646768079604        1.89496975647227        5.05011180777378     
   1.78189893310843        5.94275387645374        3.48378312381459     
   1.68886473750941        4.02920284547251        5.88947457728282     
   7.47363126092671        5.93461016533317        5.10257832599483     
   5.09607799924305        6.51598614244930        3.53055689200160     
   5.20856508536505        4.22623763484553        5.10097230157702     
   3.30825315603639        6.36542147337021        5.81109602309627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.825479787753     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.196465812494274       0.252718474745222       0.473830741467105     
 -2.592619157396026E-002 -0.300574038731816      -0.136488989442046     
  0.147780131841750       0.215516147825930      -0.621096821978563     
 -0.124352025852880       0.241358822565595      -0.184769047760729     
 -0.438387165946495       0.558703096944581      -0.221138245599316     
 -3.697154724775732E-002  0.371309643722195       0.299021099505008     
  0.428744121409037       0.324256297668176       0.350456413135668     
 -0.321598080343948       0.352932526020414       0.445592325210728     
 -0.168397009508832      -3.027070980445784E-002 -3.209098544153369E-002
  0.155038301609734      -0.844700033866766      -0.227833060092752     
 -6.932154856686851E-002 -0.473378239540287       0.479134307635335     
 -0.258490084851770       9.273171804795818E-002  0.142742847622039     
  0.284994302768720       0.412493324488980      -5.640111592255161E-002
 -0.609875448275793       4.248948812733461E-002  0.252456303056318     
  0.133890538107355      -0.626522504164680       0.481689707432354     
 -2.106752750317923E-002 -0.380023996486249       0.505865225717251     
  6.981960245576589E-003 -0.450669256114077       0.221080177980835     
  0.643429937155361      -0.174124747663942      -0.330042461197460     
 -0.483612737769366      -0.243353532222877      -1.846011320810491E-002
  0.152420595413566      -0.240434338611233       3.854313273225696E-002
  0.202667329104866       0.323209677514603      -3.559883725153135E-002
  0.348737994812964      -0.438249354982623       6.034310538301271E-002
  0.145990975390653       0.141074849650954       0.137755101959434     
 -0.293315568688830       0.126620634228686       5.343652105450840E-002
  0.424422791197815      -0.431932291553773       0.215153595511073     
  0.157581744571424      -0.159833323285716      -0.321775506822537     
  0.213952094963289        1.09731758984063      -0.561557964055873     
 -0.269654044965495       0.199064266813445      -0.203620762227382     
 -0.239712302318128      -4.871492836942575E-002 -8.831995594001514E-004
 -4.499772465890882E-002  0.520438220078385       0.158105896236919     
 -9.712177637100217E-002 -0.149750429005207      -1.171363077204562E-002
  0.185143048595883      -0.315316532803974       0.134402687721003     
 -0.436679234140425      -0.295320773628180      -0.302201646964716     
  0.112036259428691      -0.244917673261916       0.238657046058524     
 -1.764144378949361E-003  3.279286865686724E-003 -0.338926257244699     
 -0.238205542397908      -7.500585393410424E-002 -0.387905382857682     
  0.393704898272156      -0.122089485268583      -0.239528559440085     
  0.214696381541319       0.269605714934495      -0.527346418799097     
 -0.178861052534590       0.143445477690836       7.075986727501017E-002
 -0.144569169114528       0.364521077097399      -6.030400529906424E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.3924975280038       -3.37221467584340       -3.80221584395140     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.77808837071385       -2.80089392256248       -1.27601845477677     
**************************************************
     Configuration num.    460
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.906305249279705E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04439480016650       3.637964791447228E-002 -5.992299268793988E-002
  5.228841349520127E-002   8.03031478820292      -5.901537806577812E-002
 -3.676911115188584E-002 -4.203407441023086E-002   7.82257352036859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.48036652219725       0.341971255641254        7.42473692750658     
   3.62820990536002       0.276081303730777        7.46067625082258     
   7.59257630768226        4.29188356954197        7.37056813711838     
   7.31299426789048        7.86075239983430        3.47465541105087     
   3.53848988082905        4.23723000061089        7.35408152608448     
   3.19016230104015        8.01230854169944        3.39547154147825     
   7.18897361556127        4.00166343971523        3.45328054576112     
   3.24716631554689        3.92773844790107        3.47183093873729     
   1.36139590868479        2.14552321402345        1.54827255330205     
   5.44768479501628        2.11814314171800        1.59939786049422     
   1.39066733361753        6.18678147430226        1.49686020919773     
   5.37998635330696        6.17766961147586        1.48110146421768     
   1.39434222363735        2.13195280805660        5.47778228953595     
   5.37124057023677        2.08138706114135        5.45813830083410     
   1.43565191843726        6.12349572689555        5.47817578876410     
   5.35781297364504        6.10001048482900        5.40895976094935     
   1.60705268911757        1.63604493448280        7.40352628207076     
  0.984373327676703       3.963100854292552E-002   1.83804955071518     
   7.46704430808598        2.53034318243432        1.19715193048708     
   5.04559442085902        2.29188122570078        7.48891017323348     
   5.80046007641603       0.191045302057881        1.22509405918262     
   3.25965585709082        1.77498711264198        1.92330911203115     
  0.964021718201442        6.43566462313295        7.35790230527302     
   1.65170639240752        4.29373771382103        1.11011881788618     
   7.31811520232148        5.79531196035233        1.88219240826676     
   5.64455196285744        5.68166840888332        7.36312083283472     
   5.04132489923703        4.09480963758975        1.75986389467194     
   3.51795485997312        6.60325871886969        1.16914140546232     
   1.14285891353515        2.61031720141311        3.51652086915553     
   1.05667492402271       0.299770128919306        5.05223206674051     
   7.27839624773601        2.40898018433163        5.80955976242963     
   5.80473156986859        1.81825900701048        3.47257764565076     
   5.61965708140914        7.98131139998360        5.74018420738188     
   3.49430687801290        1.78055328831254        5.15447548026195     
   1.83232467004132        5.91013980945866        3.46886143872034     
   1.65100053149601        4.02019515663555        5.81635474784498     
   7.56876739961149        5.82667316988192        5.03542547941321     
   5.14822207192290        6.61280648083513        3.43767709486590     
   5.04677720074426        4.21325847120287        5.06681102428350     
   3.30015402989306        6.45253738334169        5.77191487447184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.784260696331     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306784655573191       0.129473463469504      -0.377481860751169     
 -0.639350849737563      -0.346858628808850      -0.527929552551988     
  0.100986212388294      -0.145956017466159      -5.916724767835287E-002
  1.558706610229495E-002  0.252675808209163      -0.267895812875390     
 -6.687721820390834E-002  0.211969317101999       0.372471141013738     
  5.369174511799655E-002 -6.146694460973245E-002  0.758575512707529     
  0.272092454912773      -1.894327050777774E-002  0.103104814496539     
 -0.124947187335973       0.179937676812182      -0.164857544046710     
 -0.206848548421889      -1.110279529455428E-002  6.443354597111978E-002
 -0.334935465518759       0.137451433151095      -0.676961681892122     
 -4.431971719163928E-002 -0.215346169406159      -0.210998480441391     
  0.660273738551801      -0.203540848119157       0.386380325965761     
 -0.452666890963650      -0.267425113463669      -0.199031680291192     
  0.505372383218577       1.865680202357572E-003 -0.144038719989215     
 -0.387868019302646       0.209383546895430      -0.612363364172091     
  0.107490609722215       0.521064146551672      -8.313156833043990E-002
 -1.944623135576012E-002  0.359635541292777       0.287619334417069     
 -8.421587578106177E-002 -0.139680762474635       0.400377202259142     
  0.818022166969908      -7.965968214415325E-002  2.978988927400392E-002
 -0.394127196540874       0.198808285624578      -0.513374589813036     
 -0.274238661498341       0.378803724183254       0.143672042539759     
  2.858699693553200E-002  0.491994223563280      -0.399095495666870     
 -0.203641330432612      -0.207382737884366       0.391702094221226     
  0.518134587113781      -0.122017512278704       0.134428937238815     
 -0.328181409174365       0.217407762388140      -0.354112090914202     
 -0.244499189910038       3.213286613500772E-002 -0.124497522367507     
 -0.199962448549854      -0.653890479283019       0.654402692965943     
  3.896749585820439E-002 -0.510588680583084       0.121507630528984     
  8.246088315950721E-002  0.103967862018329      -0.134487144978085     
  3.790411708825894E-002 -0.643953729487782       6.946821586961331E-002
 -0.166398383163836       3.923327161070292E-002 -0.143189118536799     
  3.309440902131145E-002  0.370443977279264       0.361121572268890     
  0.612078010059669       0.287846567492090       0.222570982683939     
 -0.114693858598981       0.449670320940830      -5.309982812321624E-003
  2.863924449881050E-002 -1.854360356089343E-002 -4.910773853752424E-002
  0.370351717646389      -6.944453721411901E-002  0.139054145421796     
 -0.310164837167780       8.868262408477051E-002  5.066892950864878E-002
  3.442222928284076E-002 -0.469295143763852       0.124563466061149     
  7.002630577393563E-002 -0.139360659038972       4.708369188910985E-002
 -6.335683254024765E-002 -0.301213181969215       0.185961513883707     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.22290187105074        2.69317864769955       -5.83070572888776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3126681329803       0.229976214649222       0.517879128811321     
**************************************************
     Configuration num.    461
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.906305249279705E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07790121596436       0.104778381687838      -8.366490434804980E-002
  5.234419724851296E-002   8.04579256074507      -4.948448121094028E-002
 -3.664930417018834E-002 -4.189711228559239E-002   7.79708476382104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54101363657881       0.439839862941385        7.41007947671625     
   3.59661328639732       0.253598830845279        7.42952827080855     
   7.63386472819783        4.35138996751474        7.27764060604835     
   7.31663155853117        7.97421943931325        3.44229335413384     
   3.53109698111962        4.34209240015156        7.32697844958687     
   3.14450054212561       2.656093522368666E-002   3.52910975652592     
   7.20626237842139        4.08266239043468        3.48139013878315     
   3.20991551143177        3.95595695069681        3.42855540837967     
   1.38382063496362        2.12736608097592        1.54624055157322     
   5.40066342428204        2.18818913486763        1.51654147609370     
   1.41301564739574        6.08692377740653        1.53677602825856     
   5.46303426427712        6.12733298611907        1.50327133558862     
   1.29670253202871        2.09275945323446        5.45024791832244     
   5.36504534673590        2.13458318613804        5.41683726304372     
   1.36487089510035        6.13449393767237        5.40141371443904     
   5.37786904514092        6.17982895912872        5.39428893612179     
   1.59517707117753        1.66541721712972        7.41089816341361     
   1.08594155950177        7.97104059600028        1.93672561229679     
   7.53508793028559        2.54337574511114        1.10952780097431     
   4.89481462801160        2.34249428886518        7.35854412198872     
   5.72584559824712       0.370471423919562        1.30594098079878     
   3.26063729967934        1.79611082596100        1.81623283579674     
  0.840450448185831        6.33993549550083        7.41712136819444     
   1.78107685703060        4.27839731386828        1.20705369106597     
   7.34792305450174        5.76517978613609        1.73441432761392     
   5.61210762468903        5.72335812562378        7.28034922816743     
   5.09422867953635        4.03423146141382        1.88394812043457     
   3.57150515780539        6.47269728172398        1.18477950227978     
   1.07516420707679        2.56771882236375        3.47082434233998     
   1.04139138678837       0.181918395450973        5.15251003759771     
   7.31070480581293        2.48060797102726        5.74723729507776     
   5.85621929189798        1.96972126254397        3.51428050733331     
   5.75825928673026       5.981826161670344E-002   5.80557215562121     
   3.44126279440674        1.84434435818968        5.09129194059823     
   1.79616428443666        5.89506346618544        3.45414311886262     
   1.60955349417047        3.99352532618507        5.74604655092884     
   7.57435418499548        5.88928801349689        5.02242276531180     
   5.21278254543893        6.55290948813858        3.45451403268639     
   5.08525423104434        4.27008668800887        5.08944579944780     
   3.26046496077174        6.43514078023992        5.85748491185374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.868832082975     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.797693256856198E-002 -0.315806277979911      -7.423700104251019E-002
 -0.242675194002143      -8.752638938748283E-002  0.129984209339697     
 -9.441591822526346E-002  3.338944548330893E-003  0.350375434901902     
 -0.136474204382996       0.375732601267264      -9.935085243122400E-002
 -0.195146556806915      -8.149832438300367E-002  1.383131744942840E-002
 -1.433409238547012E-002 -0.344319386264586      -0.442840534444299     
 -0.151857006632048      -0.449694275280470      -0.342113096945109     
  0.283352522071884      -0.127351899199042       0.297911277467177     
 -0.664449281802563       7.215627187453164E-002 -0.158748776371580     
  0.260923225961728       0.406226068332471       0.576798931804741     
 -0.269918865969461        1.10317086996180      -0.191957515498763     
 -0.354984274004598       0.198411788342997      -0.373441039467940     
  0.385588273933763       0.196995846850107      -3.147131358784530E-002
  0.318162972433654       0.289577084790961      -1.947766797436724E-003
  0.120867943348301      -0.111364342304274       0.858642652907364     
  0.340603626227111       2.897920651604429E-002  2.025252558752882E-003
 -3.476542891335486E-002 -7.833403591040040E-002  0.114028224796359     
 -8.710936193483984E-002  0.338443437057736      -0.181601784219193     
  0.312967809859380      -2.741499649723979E-002  5.505407503576547E-002
  0.248490653717243       0.145559992919499      -3.383213927362806E-002
  0.255428870711072       -1.28763404986891      -0.496606105117156     
  0.117061531625647      -7.275594892382201E-002  0.558758450677028     
  0.433128946677410       3.702014778422657E-002 -0.241844399630615     
  0.117128227412545      -0.730679634105146      -0.164858389691358     
 -0.157387985110310       0.375846294659193       0.346074135772774     
  0.118386927858703       6.970122239232371E-002  0.724171216457091     
 -0.278755186436505       0.380506897887096      -0.204204416328730     
  5.847288617903798E-003  0.131056184990831       4.112023273402490E-002
  0.386346349484205      -0.278263747891733       2.140531740161421E-002
 -1.566473402628497E-002  8.968128845077829E-002 -0.261201965455437     
 -0.309573015535209      -8.596733833470398E-002  7.705107361827919E-002
 -0.131535315020397      -0.311132062628893      -0.249448065696983     
 -0.470360823136298      -0.437685020283216      -0.184354026854265     
  0.174416574014092      -0.147651191818710      -0.238449111636215     
  0.298629978952235      -7.514453928757138E-002  0.409551702019524     
  0.192250437551669       0.152944447827623       0.175158486673479     
 -0.238149581467496       0.200596990042056      -0.176503844527063     
 -0.121938891044629       0.304693364639052       0.121240801530706     
 -0.149063794724163       7.672022456433676E-002 -0.174943054611539     
 -0.166327421536434       6.659654770848278E-002 -0.572841511361287     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3618429700087        8.66880565818687       -5.57283893069833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.04045010252893        3.11095104887824        4.59607266246255     
**************************************************
     Configuration num.    462
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.937030116081023E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10071403026598       0.209827513741341      -0.103247530689796     
  5.253721452113833E-002   8.11313301741502       2.631839931170970E-003
 -3.635980281652149E-002 -4.156615727851400E-002   7.73549378290277     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54703617706165       0.452862462635420        7.30927027782966     
   3.53835738650660       0.235423132838518        7.36648886936696     
   7.65399314348080        4.45412077270693        7.28694425457139     
   7.25538904691745        8.21350193486244        3.39326161911575     
   3.49426356834794        4.48035351380012        7.33087681518457     
   3.18422142910151        8.09182042967261        3.53599541078774     
   7.21003262056799        4.13178219797685        3.45073493286403     
   3.20221358140664        3.95715211452266        3.47446824838412     
   1.34243110859365        2.12086951075574        1.56640969089963     
   5.37506996712557        2.25414275252738        1.43992352496671     
   1.32900113907850        6.20792219936515        1.58529605661979     
   5.38964858590953        6.33440970188345        1.55943973140781     
   1.39583593004883        2.11007600007009        5.45670838679702     
   5.36762375245986        2.26335637901154        5.44488327424495     
   1.35740173082474        6.18411101890679        5.44596346267053     
   5.45032316372910        6.31446110598144        5.38349449966529     
   1.54467864160074        1.65827851105325        7.34952178226010     
  0.973655925334507        8.09194876401799        1.86543607548247     
   7.53215273821428        2.64731363558520        1.11788491636063     
   4.90458183619585        2.49392344448485        7.29839297495643     
   5.70582345588477       0.403421413610052        1.18137602808836     
   3.22633469904076        1.78408015490478        1.85290339687835     
  0.931122279608683        6.37687680042924        7.42178399763611     
   1.71993458659221        4.34126585997468        1.27988406822539     
   7.31089767971546        6.03471743961407        1.89163771024257     
   5.67889383033639        5.86240652340572        7.32741252048216     
   4.97321932247210        4.08764493537830        1.81124958779481     
   3.54773126927150        6.65554642441730        1.26082709054670     
   1.04736831870210        2.60574649082318        3.48456745114809     
   1.10525308295450       0.238144467359432        5.09686072020165     
   7.32109424445666        2.61554818600875        5.72074134037605     
   5.84132194193512        2.03181443885517        3.44562323448870     
   5.58741012355193       0.115261363728717        5.76607459571866     
   3.40386400928052        1.97111940225130        5.04383252327053     
   1.76041412119900        6.06395509376179        3.49887146890642     
   1.63357045634683        4.04070082899586        5.80605319395306     
   7.58401764870105        6.07136261452391        5.12320184917738     
   5.22424213969332        6.85357318788709        3.50449063789684     
   5.12220457427941        4.44273668930021        4.96266471030237     
   3.26414958799203        6.52820234541612        5.82070777945422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.870572886954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.373851151684889E-002  6.954199602179678E-002 -0.232721879132618     
  4.439994622216867E-002  0.547025076080956      -5.864334836883463E-002
  4.106247571246040E-004  7.906243954735573E-002  1.376878714652704E-002
  0.610772401800060      -0.108649779223481       0.300097333962808     
  6.477911655626729E-002 -0.100376443466959       0.275416708953159     
 -0.194167547821498       0.413315300094353      -0.228224154988805     
 -0.290593456971348       0.271086610783157      -1.318655535365599E-002
 -1.627228393022050E-002  9.252165524735786E-002 -0.234674395897701     
 -0.141866186031585       9.666889104681220E-002 -0.197552660755228     
  1.356280730877998E-002  0.322418300849108       0.975971704271310     
  9.225449545714247E-002  9.583928672952514E-002  0.290076977047694     
   1.04999649212772      -0.343521480326461      -0.108158058388233     
 -0.755133859633410       0.453063350657051      -0.274581209439202     
  0.202259771667159      -7.099611100298998E-002  -1.03984968423672     
 -2.185926599148419E-002  0.126595845033684       0.225237644537375     
 -0.114132688253789       6.478908375841146E-002  0.427948778998574     
  8.030040000953680E-002 -8.348332806304541E-002  0.548047765753290     
 -8.081966832372189E-002  0.262724189255942       2.259690941771157E-002
  0.115321408340460      -2.274633885786947E-002  0.179220528581737     
 -0.171847076361196      -1.005554946988137E-002  9.797134668431086E-002
  0.299110429186067      -0.526278333807404      -0.220208939610482     
 -7.713926362541940E-002  3.695316493036136E-002  0.260501969834682     
  3.694312072985254E-002  0.167352439214429      -0.252830156267738     
  0.124720878032375      -0.299650301779983      -0.134027666155318     
 -0.412812496792855      -0.113593333967189      -0.107406120165470     
 -0.352577605849732      -1.356144632341005E-002  0.148185387025895     
  4.940754876258110E-002  0.699847390305789       0.109052595052791     
 -0.415071734900215      -0.166387589550115      -4.535164535333681E-003
  0.426146026228820      -0.289978393675946       0.175385059634888     
 -0.322062865976983      -0.169931375505132      -8.260111630597984E-002
 -0.386921790600425      -0.254001054348893      -2.657988896902845E-003
 -0.231595134716089       0.142426729533793       3.483348816560147E-002
  0.229020647533405       3.006731613683161E-002  8.304161976801022E-002
  0.749575630319592      -0.153397640406058      -9.406345410936653E-002
  0.372834150806244      -0.532808862946275       0.191078899656630     
  8.795922016435341E-002  2.393410534181355E-002 -6.665276024342917E-002
 -0.327914544618972      -3.350877587669905E-002 -0.507857433729050     
 -0.144061517915761      -0.313475475325464      -0.429630027312248     
 -5.564222408143673E-002 -0.217380729609674       0.142111924534537     
 -3.946993926551751E-002 -0.163043249802504      -0.245649235050538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2137137322082       -5.54305679163362        1.40670632777365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.95803791541667       -4.34287860835154        4.72079321025580     
**************************************************
     Configuration num.    463
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.937030116081023E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10026933413609       0.211016244516864      -0.105269831159696     
  5.255618738200521E-002   8.11638507856055       3.080022498833497E-003
 -3.635042167785366E-002 -4.155543285607393E-002   7.73349795965184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54189565560901       0.447586109474269        7.29966777781841     
   3.53958146827324       0.241479491642534        7.36382021311293     
   7.65232865921329        4.45465767895645        7.28969688049646     
   7.25697137683580        8.21954006712727        3.38722497652926     
   3.49532510070841        4.48197441297380        7.33368760730876     
   3.17803350215931        8.09139956372199        3.53179614370440     
   7.20830688089470        4.13034137047243        3.44460532657233     
   3.20490724725306        3.95387830306236        3.47565339614043     
   1.33112846749092        2.12399209966333        1.56434997472938     
   5.37092409493542        2.26886910735013        1.43600874827100     
   1.31975357262050        6.21435975748006        1.58673025767994     
   5.39413292714935        6.33668699264367        1.54655182166264     
   1.39285970806276        2.11620822870351        5.45762232927696     
   5.36326381097206        2.26315317965402        5.45173288594080     
   1.36434958760907        6.18593918236708        5.43918781407310     
   5.44566725089441        6.31624900989453        5.38039226827440     
   1.54499696171369        1.65972908419383        7.36337034569462     
  0.972040105116646        8.09555499511679        1.87570036419572     
   7.53671083525026        2.63802596886406        1.12380794829968     
   4.87705186239686        2.49220412277003        7.27546867613709     
   5.69879837421492       0.384076149577697        1.19526525684839     
   3.22035382703141        1.78020902813278        1.85969828910727     
  0.913428386800735        6.39715023905702        7.40541576701633     
   1.70253796272260        4.32387023728377        1.28173353745550     
   7.30388173786490        6.04139456346785        1.86775911793761     
   5.66032841716988        5.87208853040217        7.33338835913910     
   4.96888666558468        4.10901482488814        1.79798055958670     
   3.54734324033833        6.68120288237331        1.26523625356443     
   1.06091463999791        2.61998656135750        3.48218628355966     
   1.11947381961691       0.235453560584635        5.09408098216946     
   7.32731859954089        2.61422408632365        5.72085244822747     
   5.83411835149540        2.02819264438864        3.46334464765615     
   5.64949279399361        8.22121137722053        5.75187175648284     
   3.38557033098138        1.95843043207180        5.04787579582946     
   1.77595195042944        6.05938068374814        3.50265334215519     
   1.63133007481582        4.06138960635252        5.80625120876540     
   7.58094478331998        6.07163813070400        5.13224603543343     
   5.22439146893132        6.87136126896871        3.51279468668395     
   5.11288566686216        4.43955906860826        4.96148054764062     
   3.25740126657243        6.52654856393019        5.82432450606580     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.854826527553     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.951539560065913E-002  5.579489543589026E-002 -0.232254039464767     
 -4.833804547905173E-002  0.466939232093154      -7.321191687579048E-002
  4.685149409776624E-002  0.196919242166891      -8.745521790774069E-002
  0.464733756769443      -0.111793991982858       0.391937721661088     
 -6.796527818217074E-002  1.104393946142202E-002  0.206511684538908     
 -9.980702958434985E-002  0.470639137822950      -0.225675412730799     
 -0.250755782648240       0.307122452116377       0.101351346192727     
 -9.409198863074683E-002  7.002631653636388E-002 -0.193395113750291     
  0.174365610898017       3.923434133601730E-002 -8.815216356361869E-002
 -1.715306312291283E-003 -0.108565497448135       0.941929155604502     
  0.188157293395225      -5.193042773905689E-002  0.192730144668690     
  0.778374593657237      -0.141883613866980       0.111872485292459     
 -0.715072543127913       0.401003273181578      -0.203106565975241     
  0.193898522139167      -0.134154547005033       -1.33659329406912     
 -0.210076972353096       0.114521411757290       0.346751228259108     
 -9.064869792796433E-002  3.918609869242876E-002  0.418007425539453     
  2.056306493938542E-002 -7.570061821140049E-002  0.413310185386902     
 -8.313429069748553E-002  0.217413551454228      -1.218352879400699E-002
 -0.174906060704552       4.575980843947825E-002  0.149973691944208     
 -2.467086214466574E-002 -3.590979783418683E-002  0.525502545385723     
  0.310439725900842      -3.983102442776610E-002 -0.299947251727004     
 -3.735615426432577E-002  0.138265012330747       0.185903833446189     
  0.137714530051871       4.321128964503274E-002  1.374913880358190E-002
  0.123364150463877       2.754762874349571E-002 -0.189717307491298     
 -0.282443565265746      -0.213013418060957       1.667101909358788E-002
 -0.251660757394503      -0.106807147575481       2.201967492909196E-003
  0.128489594680793       0.501596074240450       0.118642822310004     
 -0.422437256303345      -0.329312091967745      -1.563319715008510E-002
  0.252301467320403      -0.297551020856558       0.165485727196184     
 -0.425774445028382      -9.121826889521460E-002 -5.577224909867179E-002
 -0.410976300085476      -0.217527252653529       3.552540257759793E-002
 -0.210569534696707       0.291776546280490      -0.130125857431241     
  0.213191636538623       0.176200282118216       0.239462628626074     
  0.894283147797996      -6.478922677976165E-002 -9.331998875109111E-002
  0.251913535032688      -0.546886384992355       4.808379770116025E-002
  8.272572615577160E-002 -0.169102905342389      -5.465860877413302E-002
 -0.289169280795142      -7.907247905660728E-002 -0.646264528171813     
 -7.403760252651798E-002 -0.488863842645912      -0.624505738377976     
  9.401545681561577E-004 -0.169441047020550       0.147476796023468     
  5.485058095589982E-002 -0.142641028756095      -0.218917460551531     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2964201493427       -8.59864216510441        1.46809247251204     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.36016129019847       -4.14151921423388        5.22812182476900     
**************************************************
     Configuration num.    464
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.937030116081023E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09981942434479       0.211370618335770      -0.105580211430047     
  5.257684091284426E-002   8.11960905443544       3.128987756817060E-003
 -3.634171028086833E-002 -4.154547407552067E-002   7.73164462294504     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53661242785986       0.442183865848150        7.29147898065559     
   3.54073166445217       0.247982650144702        7.36178089278077     
   7.65131596864728        4.45494802355152        7.29420051054062     
   7.25979703170565        8.22471669660449        3.38352149192751     
   3.49616124411607        4.48301244255487        7.33763618353883     
   3.17113209743492        8.09184415603575        3.52770750550509     
   7.20679800064888        4.12865938715385        3.44012800717924     
   3.20740214135536        3.95034822343284        3.47717866242944     
   1.32133614150930        2.12679838242454        1.56166529308583     
   5.36672345335162        2.28277334933601        1.43698810100553     
   1.31038543361916        6.22007469645105        1.58902360486397     
   5.40219217670809        6.33784175010623        1.53499325304958     
   1.38689692693449        2.12500981559977        5.45822293808076     
   5.35856277948124        2.26069992940049        5.45404454948951     
   1.37042235995074        6.18836516449325        5.43447545004103     
   5.44169021046946        6.31743523230096        5.38019685429005     
   1.54812525725196        1.65987608211153        7.38443756973216     
  0.969956901972212        8.10193122995604        1.88479040576371     
   7.54017624466344        2.63002000398295        1.13197212628235     
   4.85029406072426        2.49165381819997        7.26109606853348     
   5.69597515457751       0.364982999403595        1.20710107590279     
   3.21277161254304        1.77724267564296        1.86895287146189     
  0.896025289726659        6.41776633019255        7.38979715088750     
   1.68666149048498        4.30756956572068        1.28034666826425     
   7.29214603160839        6.04211549842862        1.84642271154516     
   5.63823002664720        5.87827446193665        7.33794018109296     
   4.96720358891423        4.13749094875502        1.78750979592401     
   3.54200657982251        6.70192697472823        1.26844021023503     
   1.07898732660276        2.63021904214087        3.48379910547876     
   1.12679494148542       0.230059422936962        5.09220912720468     
   7.33041415048305        2.60920607967232        5.72351270348805     
   5.82522914844874        2.03013307994499        3.48154039238300     
   5.66187601000731        8.21580359126795        5.73896621617464     
   3.38007784435225        1.94539306819535        5.04987464683258     
   1.79520381480293        6.04652976910987        3.50814990750854     
   1.62992130119134        4.07813135678318        5.80614680243983     
   7.57408904929196        6.07023052892765        5.13240944409035     
   5.22382796300314        6.88023717773277        3.51284767161103     
   5.10502035446424        4.43156296381347        4.96318161908803     
   3.25027914402034        6.52117093190529        5.82515577971440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.828371274700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.187311118162960E-002  9.226614911374523E-002 -0.211175470919776     
 -0.114922867104005       0.371176416645218      -6.135333122117158E-002
  5.772628099458885E-002  0.266045564538987      -0.186210293368392     
  0.295504209699336      -0.116958533573887       0.465346943203936     
 -0.170288659659447       9.582413189956453E-002  0.152153988526869     
  6.663142529395654E-004  0.484252474562586      -0.237708433769398     
 -0.212475261323785       0.335000049450895       0.203558291833865     
 -0.115979500828071       6.261852495893556E-002 -0.166067033276431     
  0.455800432884666       3.554707198604499E-003  8.387098505020921E-002
 -2.519187683645199E-002 -0.398226665378192       0.887322701975476     
  0.309034330476629      -0.172373899251625       0.108756029540913     
  0.353616046698992       4.545832610746658E-002  0.276753252900572     
 -0.602094366811899       0.261936207633572      -0.103458009059890     
  0.183477228251065      -0.145828491784540       -1.45690837501747     
 -0.402354452302269       8.891176499283447E-002  0.405515075680986     
 -8.448829620918975E-002 -2.241620172439975E-002  0.312078550053743     
 -4.743072074730470E-002 -5.671519461992643E-002  0.142995837965011     
 -9.095379124543894E-002  0.113275283905830      -1.189641638892323E-002
 -0.445258131210473       0.118441942948178       0.124257202730260     
  0.124455877984853      -7.961744729854620E-002  0.784379622954755     
  0.305649595002030       0.355203490435111      -0.352990057696062     
  5.172325282215028E-002  0.219929486582725       0.114769337598168     
  0.220040569084589      -9.612225964847043E-002  0.230576773824827     
  9.318207568459445E-002  0.312652313901572      -0.221906900067768     
 -4.323770042096751E-002 -0.276011286999573       0.114881861745896     
 -0.116833276257393      -0.169037073006287      -0.134196325399252     
  0.195308174970153       0.229197559796668       0.128172738334671     
 -0.349584630334735      -0.441935204545120      -2.957144826225595E-002
  4.116532923240911E-002 -0.290965458905073       0.119764781656453     
 -0.485927011344705       1.416351444261715E-002 -2.735552054558301E-002
 -0.415844467026515      -0.167113244721300       6.974583945683939E-002
 -0.153527747932564       0.358348397088511      -0.295495463466360     
  0.169630937762960       0.272494152405408       0.342296190756336     
  0.892663990289810      -2.993402085324154E-003 -6.876923766536279E-002
  0.102174106921260      -0.498514017293546      -9.618887042707933E-002
  5.419612108182747E-002 -0.319348153426123      -2.804817252480033E-002
 -0.203427874549218      -0.115585407157163      -0.714886251382667     
 -1.494537246616497E-002 -0.581829244108743      -0.661097577971477     
  6.183223776067418E-002 -7.064476449612556E-002  0.164959865646274     
  0.163824819629144      -7.938451761788179E-002 -0.175174536410230     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.30503637890268       -11.9652474929416        2.07090949032534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.83064117408227       -4.04846002066985        5.74036384046914     
**************************************************
     Configuration num.    465
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.937030116081023E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09945427642442       0.210791306732729      -0.104723562813616     
  5.260020560845260E-002   8.12277327685752       2.513900012619405E-003
 -3.633238306537592E-002 -4.153481129749694E-002   7.72966027176890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.53205752574021       0.436022280531737        7.28393406873072     
   3.54252296656129       0.255055525014362        7.35961031671277     
   7.65024341317574        4.45505706255360        7.29912256344838     
   7.26272684254067        8.22800531027617        3.38100438981779     
   3.49647359315177        4.48397757147504        7.34147161702485     
   3.16374297683012        8.09299616585407        3.52284423355909     
   7.20524808406013        4.12674206599722        3.43709741972156     
   3.20958250494459        3.94640743348884        3.47822039440939     
   1.31278271956846        2.12942062472367        1.55914167171227     
   5.36291988867814        2.29427068487723        1.44237658004586     
   1.30154929381726        6.22497058822888        1.59153794813413     
   5.41189842991471        6.33794255801651        1.52565210706473     
   1.37850722482602        2.13525052966161        5.45924814145851     
   5.35405174657399        2.25714801314804        5.45103316728217     
   1.37436567984495        6.19102663306654        5.43136156644865     
   5.43714029718048        6.31835471176200        5.38173816841122     
   1.55178068981944        1.65928909797853        7.40738593635556     
  0.967064834456599        8.10764402614497        1.89202819169956     
   7.53882548880053        2.62504016443276        1.14257688453086     
   4.82365703346187        2.49040633618757        7.25749998151346     
   5.69712580063575       0.351905797609213        1.21472309488313     
   3.20296539061521        1.77869116641451        1.88017996172240     
  0.881427358441068        6.43778370098402        7.37725970797980     
   1.67260891772175        4.29477855152373        1.27429961690578     
   7.27880324427346        6.03536398988821        1.82777864326997     
   5.61567735011672        5.88230814096440        7.34226169858666     
   4.96921324316999        4.16870012557025        1.77997136202065     
   3.53286317326060        6.71408090750029        1.27096940330224     
   1.09855537917237        2.63610171110335        3.48710327138784     
   1.12656010624500       0.224416911232744        5.09008590909373     
   7.33048983522582        2.60156049944154        5.72792347744080     
   5.81428449679163        2.03631139433287        3.49972931294636     
   5.67767523562566        8.21325250526584        5.73062785498678     
   3.38522678048889        1.93263159835312        5.04983869330475     
   1.81541307231289        6.02786208608557        3.51262934439997     
   1.62874846859150        4.09060176434265        5.80565619647414     
   7.56446621497351        6.06580742706826        5.12272742183329     
   5.22307342916015        6.88004458072162        3.50499700147927     
   5.09957264198382        4.41978254740882        4.96659940886275     
   3.24497770314313        6.51341967130022        5.82238305305207     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.807027841445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.390963793060509E-003  0.169823798678596      -0.173868833804380     
 -0.165393470645481       0.263662690924823      -1.706494331783839E-002
  4.814684089953712E-002  0.294201617799587      -0.260618864439191     
  0.119483876381479      -0.111544735966266       0.525132420634752     
 -0.239614890465637       0.150119314261293       0.122125482694239     
  9.277969172411561E-002  0.461051658756145      -0.256514036434183     
 -0.179973038947898       0.359176546028303       0.279918383386809     
 -9.720997373879556E-002  7.416494118965709E-002 -0.152421920286326     
  0.648899125949047      -5.350036354349391E-003  0.288705426392561     
 -5.081903204609661E-002 -0.530279500730094       0.808906365908686     
  0.433401360827942      -0.280753909064729       4.120577641169035E-002
 -0.147896162672037       0.197748115040644       0.401718223430117     
 -0.452574440961790       8.799440913600279E-002 -2.052105173813449E-002
  0.144311248027856      -0.116271076969619       -1.32853169868965     
 -0.561524804833285       4.941410296122877E-002  0.395017936984262     
 -8.025226221328050E-002 -0.103192525315100       0.155109049055148     
 -0.105696860910074      -4.449230602781792E-002 -0.184339465315428     
 -9.582732317983161E-002  1.701660684758310E-002  1.628864585936566E-002
 -0.618419298151694       0.175390788025769       9.801292170867236E-002
  0.279659668144746      -0.136711433536552       0.799060789329254     
  0.276570270926495       0.575404428291487      -0.364160061985799     
  0.171514005179191       0.252392452021002       5.075190824253138E-002
  0.275979803906573      -0.238798758295661       0.343363345375637     
  4.906502289767552E-002  0.520810212939080      -0.224517736048721     
  0.260131349254216      -0.291249790407351       0.187523789110839     
  2.915414239518138E-002 -0.195102573345356      -0.277029630578252     
  0.231301116583601      -5.939439825810378E-002  0.151167217251442     
 -0.233266149231182      -0.469759225561321      -6.067078490021413E-002
 -0.172545882697051      -0.272520040059522       6.791639680201639E-002
 -0.499142242282807       9.861211626043548E-002 -1.483989564186566E-003
 -0.412848819363048      -0.111202583313571       9.445869041191879E-002
 -6.957226162485521E-002  0.342525369975919      -0.463318461657487     
  9.669638913903145E-002  0.299929457967179       0.376050667958721     
  0.781313973910631       2.757525878761120E-002 -2.537830368697287E-002
 -5.638071152595721E-002 -0.395170193966908      -0.190390577820379     
  1.192675386716709E-002 -0.419074862607477       6.562197037463796E-004
 -8.223554223135147E-002 -0.125363383519390      -0.705819881970646     
  2.595808884553480E-002 -0.588943165482474      -0.581997101642122     
  0.112402518120807       6.126502908213222E-002  0.201181801639801     
  0.250752407210658       1.654538850354096E-002 -0.126577305452433     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.51218763883517       -14.9484834496864        2.55388055599037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.35007767405749       -3.94656344003383        6.21381231630256     
**************************************************
     Configuration num.    466
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  9.937030116081023E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09887214165928       0.210203471073746      -0.103698000209076     
  5.262071177193697E-002   8.12551987036499       1.931715353632291E-003
 -3.632388024156361E-002 -4.152509095567546E-002   7.72785130869295     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52713911870874       0.429972245262683        7.27626257709285     
   3.54398451613445       0.262666672116032        7.35780838919451     
   7.64988547882963        4.45571166680769        7.30372935938585     
   7.26502921544113        8.23020609052219        3.38022471945103     
   3.49628818419065        4.48552846869325        7.34602156327964     
   3.15641840838419        8.09518333186689        3.51764538087345     
   7.20208003511002        4.12603810298013        3.43471386330925     
   3.21157044068630        3.94241541697588        3.47866481368191     
   1.30700890627988        2.13186720900593        1.55816828639350     
   5.35914562474330        2.30344962816650        1.45018746678540     
   1.29407590693604        6.22772416262249        1.59434071721422     
   5.41994238527491        6.33891341202586        1.51912359918565     
   1.36807998006040        2.14544102124606        5.46069082773515     
   5.35008833362504        2.25250437940292        5.44309729268299     
   1.37470611092791        6.19438514350994        5.42922404409516     
   5.43215418509781        6.31904719294130        5.38469823294909     
   1.55382607793450        1.65667409564874        7.42831650129362     
  0.963807675368258        8.11302665476031        1.89898202769076     
   7.53315178712532        2.62444818581224        1.15478156706302     
   4.80034911765451        2.48720431746233        7.26391636625788     
   5.70186016119358       0.347630494679853        1.21645871038993     
   3.19190067977222        1.78572397772994        1.89222769303953     
  0.870364843411141        6.45416517223489        7.36834551973887     
   1.65949827220872        4.28872427229981        1.26528750461159     
   7.26619582737021        6.02184177869356        1.81756131487407     
   5.59529306167411        5.88376377710174        7.34192352252117     
   4.97526935316967        4.20116364552331        1.77449685267497     
   3.52275390867571        6.71862978961600        1.27297752243166     
   1.11678007111385        2.63700406837578        3.49046662290160     
   1.11750582462751       0.218530267259225        5.08760778189031     
   7.32598228240037        2.59347957310506        5.73352951799408     
   5.80184984043566        2.04820899806305        3.51530155868991     
   5.69503603754785        8.21616988981981        5.72905050127481     
   3.39999728399526        1.92080856525873        5.04884876264421     
   1.83383377302858        6.00383665377440        3.51580339822496     
   1.62884885497038        4.09751266710716        5.80625506764070     
   7.55444418544046        6.05930608164891        5.10341353071911     
   5.22192489321219        6.87117849020559        3.48968146895021     
   5.09523787523784        4.40912570404242        4.97202720660531     
   3.24243400993988        6.50558045936869        5.81781846692339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.809987389861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.685182693980773E-003  0.284291040377370      -0.111578048403788     
 -0.191446031524122       0.164296107761725       3.145680283856773E-002
  8.896128506687622E-003  0.275815069714396      -0.301930824693519     
 -3.902545241356879E-002 -0.102144945150108       0.555530164369852     
 -0.266271728557885       0.172024288209627       9.461814856593076E-002
  0.158234686802777       0.398604999350020      -0.268483665482536     
 -0.148667404378154       0.382649619932957       0.324570172776686     
 -4.822934427258421E-002  0.101592834458958      -0.134627030083778     
  0.693076289017348       9.548440562056816E-003  0.472912338989764     
 -5.310470523364237E-002 -0.537120621778826       0.715701718997548     
  0.529086806464916      -0.341739333984197      -5.073763601512469E-003
 -0.576554603761896       0.285052871458412       0.465515723817168     
 -0.290477034682565      -8.619120221603783E-002  3.821663560766445E-002
  9.130264065273416E-002 -4.277775141179780E-002 -0.990446179346452     
 -0.630302547672183      -1.199702193966678E-002  0.338683033597496     
 -7.544276285280492E-002 -0.162964632260332      -3.127911158434523E-002
 -0.143860687244356      -2.958802191643185E-002 -0.509176840302838     
 -8.678932803322625E-002 -8.404544436100243E-002  5.662830966954555E-002
 -0.667435645154862       0.210996199176069       7.112600269311155E-002
  0.412079253649603      -0.178482184227210       0.627109282634772     
  0.219791003600037       0.630422302814959      -0.328218859111833     
  0.309031711509191       0.235951964698430      -3.407266350813952E-004
  0.304971679058726      -0.364517980408973       0.378890431598786     
  1.974408001786712E-002  0.622178026757302      -0.203894071475801     
  0.548322129064543      -0.244983549836233       0.197868653813507     
  0.173197875437457      -0.177501601353575      -0.343212328814609     
  0.220647535123133      -0.345979852294788       0.181594716763151     
 -0.130109233983970      -0.424590454919782      -0.102688915404629     
 -0.352878691146468      -0.243470376387778       4.539495335686242E-002
 -0.459154459480248       0.163930901564368       1.311183035054881E-002
 -0.392533363089239      -5.547791714931644E-002  0.102882640563630     
  2.146445490438639E-002  0.253776551242926      -0.638887430421603     
  2.186216417671528E-003  0.230846542529215       0.321392574326017     
  0.578889009214501       2.651649426371139E-002  1.513457514204184E-002
 -0.195271788807974      -0.238482263920055      -0.231726634886542     
 -3.899504105539588E-002 -0.468742304511728       2.083699795714111E-002
  3.487784542158102E-002 -0.101838853571962      -0.624543816068479     
  4.078358076581644E-002 -0.503307418111182      -0.397001360164895     
  0.144269078728223       0.175261590174200       0.234653616055244     
  0.280761367200092       0.127776519138816      -8.800803066983723E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.66720345809450       -17.2217027713528        2.89574354273620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.02337799211939       -3.95920231676645        6.60320743957965     
**************************************************
     Configuration num.    467
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.007029676748505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09829216585936       0.208974803144667      -0.102394914677537     
  5.263465001873824E-002   8.12757466037087       1.796858248825674E-003
 -3.631799813386507E-002 -4.151836658990415E-002   7.72659989905906     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52219990201725       0.423950955190423        7.26919057321437     
   3.54504399911822       0.270193413003787        7.35697522230702     
   7.64877710826519        4.45594984962962        7.30813575928415     
   7.26696417640534        8.23145170150265        3.38086223688841     
   3.49573116558996        4.48652283432919        7.35189777358570     
   3.14885129218067        8.09774187782947        3.51384919487172     
   7.19833960334973        4.12535154686110        3.43356130271878     
   3.21342596451394        3.93816506889287        3.47954866659945     
   1.30430804537508        2.13415954985277        1.55907967907541     
   5.35447066397299        2.30851412558320        1.46033257180253     
   1.28912550330973        6.22836168387268        1.59770655527696     
   5.42524785211050        6.33982878074583        1.51572074222498     
   1.35686247947764        2.15468142940426        5.46361800687104     
   5.34676129432464        2.24720239477592        5.43242812100908     
   1.37144630613137        6.19742459360964        5.42873239988653     
   5.42770677192593        6.31868185781031        5.38819512464969     
   1.55416975579483        1.65248869045480        7.44279852524061     
  0.960164735861670        8.11714124227906        1.90674320449373     
   7.52164465358825        2.62764607488917        1.16676897265719     
   4.78332919801529        2.48104909824198        7.28002144698107     
   5.71055873320827       0.352788313394505        1.21372047109828     
   3.18218607498391        1.79455909530801        1.90297402339312     
  0.862575395395039        6.46287632377342        7.36562443746695     
   1.64588348746899        4.29139221918231        1.25458643246869     
   7.25915999082914        6.00031882335966        1.81278058996860     
   5.57905849835945        5.88267852014106        7.33525013414153     
   4.98193547428375        4.22648615500565        1.77247670826626     
   3.51294042619049        6.71632746237262        1.27251142985097     
   1.12869581856043        2.63356464080192        3.49428642835630     
   1.10049633418456       0.213897959620892        5.08486263657213     
   7.31736260154193        2.58477636568860        5.73901144052695     
   5.79015288283343        2.06281620585070        3.52570890591057     
   5.71319218107854        8.22263634267209        5.73222166178345     
   3.42066433413644        1.90625656287102        5.04907132798932     
   1.84904434309010        5.97573602293338        3.51799462121751     
   1.62880277708385        4.09807316389525        5.80866298822070     
   7.54349928914164        6.04986511479247        5.07614141557657     
   5.22179369892261        6.85381615970304        3.47071623174100     
   5.09522885551949        4.40033052160139        4.98183921191261     
   3.24312217900090        6.49897540541978        5.81124456628435     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.843658515070     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.773673354050345E-003  0.410269960548212      -2.950295646984080E-002
 -0.181845303651644       7.555633633399889E-002  5.701609639343671E-002
 -5.555739184348376E-002  0.229014532048028      -0.308253917178721     
 -0.171819445275138      -9.871188357129385E-002  0.560156856027827     
 -0.259008143527690       0.176617468975247       6.704412634116470E-002
  0.201551533694620       0.289310911219180      -0.268196458684312     
 -0.123364608028018       0.410019683060113       0.331426822551559     
  2.310934011030220E-002  0.135530696458108      -0.106621804497806     
  0.567592775833351       4.327210396399959E-002  0.581962704565768     
 -1.466503696092446E-002 -0.468779870788572       0.616011529557651     
  0.577711087706924      -0.369900292702156      -3.427508870292945E-002
 -0.829909665327792       0.291939682878265       0.448004334731276     
 -0.166222787923020      -0.249900127686990       5.722200281306145E-002
  6.897015160038245E-002  4.426195925001345E-002 -0.536948328088914     
 -0.620237735061405      -9.062417122166548E-002  0.250311263579554     
 -6.187448924670844E-002 -0.193212929431073      -0.214083867788819     
 -0.166696081644506      -3.804702102766796E-003 -0.743896549373028     
 -5.743895181140364E-002 -0.178665756483308       9.548872090103099E-002
 -0.547722304218409       0.216310757227781       5.490324775848720E-002
  0.487051422651139      -0.188126205885079       0.351940464964110     
  0.139165513582789       0.550701799073558      -0.258421504420028     
  0.418361947480369       0.196021302412979      -2.818462090910459E-002
  0.303801968233843      -0.435757143544109       0.330737765812421     
  2.929212966355987E-002  0.599779117716833      -0.161464955333842     
  0.709020109879687      -0.135695919555608       0.154054761045352     
  0.289449121370336      -0.127174388802407      -0.283161733926474     
  0.166781436190642      -0.578989115192753       0.204858389966645     
 -4.330514906355677E-002 -0.335643592757550      -0.130160348201383     
 -0.443014920528633      -0.214261588652164       4.866906733828370E-002
 -0.376762078490660       0.197376764258977       1.871761496782071E-002
 -0.354946124677301      -8.687647568828073E-003  0.102075639958547     
  8.877325326755404E-002  0.129681692101133      -0.805750187882771     
 -0.102877376656830       0.100080858304016       0.210072111882859     
  0.332364790582086       2.133681605850434E-002  3.651660972619508E-002
 -0.303133965388431      -4.755686869731914E-002 -0.234483364870419     
 -7.612994749668898E-002 -0.472961574087530       3.046032069906642E-002
  0.167395511315507      -3.959691614117035E-002 -0.477595009548856     
  1.672254890219069E-002 -0.346742511028637      -0.169421733345426     
  0.122927588129049       0.236427945111459       0.240849101262749     
  0.244458248266054       0.230672842275488      -5.785013375529646E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.23677197698925       -18.6211450319790        3.03961307107650     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.68232560572100       -4.09758321683006        6.64969190253552     
**************************************************
     Configuration num.    468
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.007029676748505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09321088862679       0.190279607606411      -9.623374299567750E-002
  5.270431165255324E-002   8.13587394252181      -1.612456590552640E-003
 -3.631656436952282E-002 -4.151672752507010E-002   7.72629486783604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49518457940368       0.402498061623361        7.23826546777516     
   3.55524437737701       0.321044272171580        7.37101978709596     
   7.62870463469779        4.45350196969416        7.33063150917876     
   7.25800787204601        8.21548400338955        3.40014670197617     
   3.47724069725145        4.49860644386552        7.39220892834869     
   3.09525257438832        8.11045554767716        3.48487681274044     
   7.16612480102723        4.13188683860294        3.44232529349740     
   3.22756996952249        3.91393388238765        3.48782814071321     
   1.30181294059800        2.14841634896726        1.60797387156676     
   5.33246176294918        2.29620693753595        1.55722872624090     
   1.30922844335968        6.19472268091806        1.62016908721419     
   5.40229161578764        6.33998386595401        1.51885730269138     
   1.27336332354956        2.14480588300731        5.49123137199102     
   5.35243610415874        2.22098734165643        5.38110385667329     
   1.30767338061711        6.19316305455651        5.42496010913880     
   5.39631058587630        6.28281692663572        5.37650582432965     
   1.50510865293977        1.65197294319730        7.34377721316929     
  0.970279575004765        8.06083894646448        1.97493350407666     
   7.49541867299867        2.69739015995487        1.23682469392914     
   4.82244005752243        2.44417241370391        7.38755959055666     
   5.75766528913035       0.440847678823178        1.15541622850053     
   3.20162832618635        1.86588622624414        1.95346200864748     
  0.875022785574135        6.39170529938343        7.37539900656139     
   1.62724134006757        4.37447097590082        1.18147048639981     
   7.31872336171839        5.89489463508243        1.78358292875219     
   5.63829241965010        5.85326515249279        7.29267949442017     
   4.99534832314350        4.13985708105434        1.85163785320478     
   3.50753304366236        6.63240624475396        1.20494974872874     
   1.05982913718342        2.54360501482293        3.54606749723179     
  0.922215930754011       0.246227640509712        5.07093996722464     
   7.19384858745337        2.53425876550203        5.78527233899621     
   5.77232807565702        2.09831616763283        3.37004242441006     
   5.72999427697944        8.20838265778510        5.72759923067885     
   3.49262551856466        1.81370541135135        5.05509555765848     
   1.81692463715858        5.87584803542878        3.50729815412772     
   1.62004668103490        3.97578519017175        5.84507381979679     
   7.57335184757603        6.00892987693669        4.87449453741757     
   5.19171270406751        6.73053436322619        3.42899668409269     
   5.09618045540180        4.37473312598204        5.10451380458927     
   3.24395129428706        6.57151728419591        5.77149138528312     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.800556890397     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.986020480229953E-002  0.342941852408074       0.409754256236774     
 -5.928415391128284E-004 -6.792096377918510E-003 -0.368353091690810     
 -0.208093776366690      -0.193033924489925      -7.953439015132571E-002
 -0.321657075137564      -0.117740590174569       0.127695961305500     
  0.117686571028532      -0.146791008811419      -0.384664392377152     
  0.192794381754621      -0.179412248129376       0.344685253297082     
  0.120610920238923       0.265524207458226      -0.205328592620434     
 -9.507422626763969E-002  0.161181734270437       0.378782448362792     
 -0.348101327941936       5.510731605937203E-002 -0.311014693611317     
  0.260496399891913      -0.413769415618326       -1.37437116972343     
 -2.299144334494582E-003 -2.028327350501208E-002 -0.367476023651438     
  0.487758469092003      -0.360350779820756      -0.168450615551409     
  9.859258968193840E-002 -0.553869640382096      -0.584113926586231     
 -0.293272841111804      -2.174707245121153E-002  0.541100965023921     
  0.640409811865172      -9.522170098965953E-002 -0.104042422255838     
 -5.492031675111816E-002  0.129789917674628      -8.316745766363974E-002
 -3.806685162017151E-004 -0.133312182712335       0.848743837869201     
  0.287691480161006       0.298926032344884      -0.189984395993083     
  0.417554786119459      -0.118094866361325      -0.173124833809859     
 -6.787681464259483E-002  0.157837778170929      -0.429606519426184     
 -0.165718083301812      -0.766383394643399       0.249452227395120     
 -0.186170087168513      -0.214078150506327      -0.220490328819094     
 -7.026136156452351E-002  0.212182213921362      -0.206235891245157     
  0.456266082438999      -0.797303014221335       0.393449011002112     
 -0.481114154143325       0.498076662783045       6.856052264397444E-002
 -8.387630807016086E-002  0.261104771304267       0.317290762788159     
 -0.290464564378885       0.683458552167817       7.449545692359331E-002
 -1.561045307832143E-002  0.200901789885666       0.116592118766760     
  0.107866814555205       0.177010910676725      -1.749493563345189E-002
  0.169646109331978      -0.333070310384581       3.823911958077853E-002
  0.334093702369173       8.693117728166680E-002 -0.260422516038625     
  0.191676011835974      -0.476291596597419        1.46433683829468     
 -0.117034176189215      -6.517789137058509E-002 -0.207385983930961     
 -0.275663457268782       7.625406150754685E-002 -0.129158350955241     
  0.111077614522434       0.318003538369248       7.840763924907362E-002
  7.174452265083492E-002  0.579973913732647      -4.438403805597836E-002
 -0.301038358997668       0.335360096337361       0.629623364513231     
 -0.190613601871561       0.242992511470615       0.213827020623167     
 -0.250108976751647      -0.124157515751684      -0.384417221027332     
 -0.319425063130092       4.012887083198157E-002 -2.398864021743933E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.73267481261135       -6.31283406754322        7.36330510838522     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.16385203458466       -3.87544998047609        5.00761226692280     
**************************************************
     Configuration num.    469
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.007029676748505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09209068546195       0.186522426633609      -9.508532862343308E-002
  5.271418211995685E-002   8.13616768132055      -3.320259807303147E-003
 -3.632851493160867E-002 -4.153038928625935E-002   7.72883733208355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.49175355085874       0.402030092950826        7.23892123083373     
   3.55598981036558       0.329383469722362        7.37460429679178     
   7.62411267801450        4.45028341042967        7.33481424558665     
   7.25345151087214        8.21044667146406        3.40538282972611     
   3.47338845527877        4.49967857361685        7.39671786882892     
   3.08720983470885        8.10937302054766        3.48268745296600     
   7.16231836825435        4.13309632958128        3.44569168386548     
   3.22898342522199        3.91064036221696        3.49103445026741     
   1.29663526724156        2.14893836070639        1.61216811078092     
   5.33415781269927        2.28904746520247        1.56197103861452     
   1.31555350380453        6.18648085716419        1.62036532165218     
   5.39958125235231        6.33336216940482        1.51969570285280     
   1.26088110435947        2.12906866649928        5.49320691557226     
   5.35362011912547        2.21775175576527        5.38556740052620     
   1.30468908710700        6.18934164196565        5.42234469549988     
   5.39061119923754        6.27538032498857        5.37181436747559     
   1.49391058911498        1.65364520731083        7.34500829751257     
  0.984096282898233        8.05318166078059        1.98316452890586     
   7.52174490787226        2.70559177068362        1.24326567895092     
   4.82964153387570        2.44746735507787        7.39006493403595     
   5.75572367268045       0.428489240343108        1.15928946896306     
   3.20210874432053        1.87189769697480        1.95657708319146     
  0.879025940285244        6.38218909356894        7.36630597131478     
   1.64774832522704        4.35795698044513        1.18308078783103     
   7.31014740263614        5.90464771013196        1.77539512575551     
   5.65987686807516        5.85632127743374        7.31159768089775     
   4.98315914767325        4.11853166046870        1.87354436744218     
   3.51385936464933        6.62713200853869        1.19607838508094     
   1.04272736979261        2.53387316200016        3.55730901218242     
  0.903161795107878       0.247238169534803        5.07299572151899     
   7.18127008028588        2.52838745626169        5.78785414354024     
   5.78043265118028        2.08106864748115        3.36801563752121     
   5.71764888264711        8.18946655339694        5.70978754327409     
   3.48065180933908        1.80840612267074        5.05006119216597     
   1.80538566499327        5.88063070776729        3.50735174263639     
   1.61967924280997        3.97112866070967        5.85073282422119     
   7.57861266850255        6.01643498945568        4.87403909774320     
   5.17317526168456        6.72826007764817        3.44657715041153     
   5.08489972512293        4.36896923560982        5.11194624702625     
   3.22814965314735        6.59154476511094        5.76678030431151     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.819688668598     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.001531542887548E-002  0.155302219452041       0.397768830821645     
 -4.931087262510708E-002 -8.052017790669504E-002 -0.392992528722662     
 -0.101430000694761      -0.160079055587807      -0.112628463552651     
 -0.311700671686429      -0.165392439491770       6.853715629024713E-002
  0.110388227936080      -0.143370627106961      -0.446022838599452     
  0.235524640880984      -0.160676802581671       0.394866626000674     
  0.147129310060040       0.249663763847372      -0.203080134091066     
 -0.232531206609847       0.123240126035706       0.436457554849752     
 -8.155308369811257E-002  3.885046039356226E-002 -0.250071572312377     
  0.222924075390351      -0.521139974568629       -1.37136400608464     
 -4.225940205491135E-002  5.130849107626626E-003 -0.418783220188877     
  0.500924234141534      -0.263039602668244      -6.484803131920229E-002
  0.211077038511802      -0.228097715136083      -0.591136425937273     
 -0.555989077343706      -8.707324010233704E-002  0.425125808112440     
  0.710144958697049      -5.399952505084802E-002 -5.710715946268617E-002
 -7.702332551927214E-002  0.167152195352640       0.126888137786973     
  3.628366038858528E-002 -0.223335197912007       0.888146886218593     
  0.228253371802533       0.329442721699586      -0.276933344370173     
  5.343036038112401E-002 -0.143459858605395      -0.204701542128824     
 -5.495636541700429E-002  0.115413460022010      -0.399304483689725     
 -0.142210229945559      -0.628007604044137       0.201066871960999     
 -0.259381295058384      -0.274816759562256      -0.244768285512440     
 -0.108384578529611       0.251103027712672      -3.946119934873926E-002
  0.317860661074075      -0.613334633449029       0.452177271062904     
 -0.381549602579797       0.356547889627802       0.205784663683488     
 -0.257000419384771       0.224366999787927       5.491165267497132E-002
 -0.155650387863919       0.876156182256648      -1.271015907928343E-002
 -8.021638503085589E-002  0.195429997014216       0.117707830390267     
  0.137822162475322       0.207194040777374      -0.113804639577279     
  0.182256805443148      -0.389400565678235       9.246275101629572E-002
  0.458189191189278       9.906408144367645E-002 -0.219276455926024     
  0.195709819611492      -0.390093937053307        1.52854802709417     
  2.688501317529024E-003  0.135368399720865      -3.100432446699672E-002
 -0.129735247006667       0.109991265070745      -4.806216119330493E-002
  0.175203509978854       0.209087049083140       4.015137461096119E-002
  3.453330151374032E-002  0.500687396452315      -7.759793152191510E-002
 -0.475772106248559       0.199631475793287       0.578108881751866     
 -0.114996597395333       0.136516424509921      -9.010448814039185E-002
 -0.192073999378349      -0.115166195031633      -0.389108435957524     
 -0.206174985844495      -4.506015494084332E-002  2.982951176836691E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14664262746929       -6.47971159472034        7.28414466499447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.04135211728517       -4.08146639161060        5.11343071394283     
**************************************************
     Configuration num.    470
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.007029676748505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04435332341159      -3.581759327025582E-003 -0.195191876186700     
  5.156143218146434E-002   8.02887008671187       9.479693537335548E-002
 -3.675689539395032E-002 -4.202010947886492E-002   7.81997463612876     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18932839312511       0.253179664267644        7.43502945922745     
   3.26785154803926       0.247651428503424        7.46508919727521     
   7.29922258942291        4.20782442516336        7.40949130544238     
   6.93122912182337      -2.003264635466949E-002   3.50083322297482     
   3.23031746528428        4.37455420495261        7.54437856205230     
   2.93093730243516        7.94467124813801        3.74506530115963     
   6.97046762925606        3.98692464787953        3.53339668558611     
   2.97018895201392        3.86870845171170        3.62914732134347     
   1.12301174047850        2.05782244785251        1.73398323153584     
   5.13651580250665        2.15360784208659        1.61235976970352     
   1.14175556290927        6.07188902905282        1.75473719564128     
   5.17467741287184        6.15089630380813        1.65478342296904     
   1.04895716718338        2.04572386420153        5.66678455270240     
   5.06281615367487        2.10654630296704        5.54886647465888     
   1.08310304095457        6.09824576044488        5.61764131354597     
   5.13942111134999        6.09537520791002        5.52469278833892     
   1.31607999293802        1.53073368971086        7.43906234891679     
  0.815650934461376        7.96935871898167        2.15642834265697     
   7.31811312618287        2.40887368186852        1.17233685139606     
   4.62162565272165        2.35519848709189        7.53901639373534     
   5.51561922719109       0.259124716175287        1.26690332410247     
   2.96467147481807        1.73086385769122        2.07991842382650     
  0.626724385501007        6.35857725827876        7.70341887974836     
   1.43215730368086        4.20454121168235        1.34290725759780     
   6.99841097148958        5.79733035742861        1.96090272165340     
   5.35401485520116        5.68029598542598        7.38016923862472     
   4.79034293700650        4.09800574112817        1.90422376082102     
   3.31433718382249        6.50170299007382        1.31395528574748     
  0.757827511008103        2.46897084581785        3.74603454440733     
  0.658344684809309       0.172844705547063        5.17156037279811     
   6.94848876983451        2.36555277527696        5.89570475143373     
   5.48099627442876        1.89951787579028        3.51598255586084     
   5.24837303952220       1.686768966700467E-003   5.80478334251765     
   3.16742123875284        1.78901016837938        5.21274152038071     
   1.57897733532987        5.79048169728674        3.64083645877542     
   1.28496634186366        3.96578639476672        6.02032617771041     
   7.21628517667541        5.84120169557210        5.10024526630403     
   4.87775057532347        6.57552142730927        3.67990919817115     
   4.88573042616671        4.20670233036308        5.10301395275853     
   2.93461566411221        6.39212244620552        5.97722825003378     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.765014386510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116783528334624      -0.159668403261068      -0.252402358647218     
  0.240607520432245      -0.459204311925141       0.182597574814887     
  8.175410976417577E-002  0.187616884329023       0.108046066604018     
 -9.439121269089371E-003 -0.244215579227034      -0.342774460294717     
 -0.116970708446820      -0.119440982088136       2.817816829433006E-002
 -5.005454079703103E-002  0.128589049724047      -0.229488599564701     
 -0.242074710655530       5.312846112812711E-002  0.197536730515685     
  0.318318251202609      -0.256654440100956      -2.948307023445156E-002
 -0.397942594837423      -2.558711267111577E-002 -0.217291137866134     
 -0.263049312606725       9.481677752229095E-002 -0.164300372214138     
 -0.338721225995460       0.815682483293001      -0.105860597023089     
 -0.417396959771562       7.038409847568358E-002 -7.212357909076446E-002
 -0.266486846288335       0.311792952845204       -1.35499264105714     
  0.130303331325520      -1.035574523551362E-003 -0.254138022468407     
 -0.681852895565196       2.556352002245571E-002  0.433762554281970     
 -9.817934539385423E-002  0.365765301444373      -9.205230699272270E-002
 -8.988908878824893E-002  0.122416475776952        1.37279520072668     
 -3.516039895264480E-003  0.312557623852856      -7.119863364074686E-002
 -0.334118409263873       1.260759691539977E-002  0.161412874306057     
 -3.282898803010880E-002  0.100230597911706       5.493829068053181E-002
 -0.322696028249391      -0.301069998685418       6.042810891068571E-004
  0.204267239492266       0.361721473595374      -0.296244852661691     
  6.940024860786290E-002 -0.255927050466142      -0.370140324082857     
  0.277293227230823      -0.409765732030583       0.180956771686499     
  0.463518298462482      -2.092191643196948E-002 -9.469602389019106E-002
  0.185040982369120      -5.482882125195482E-002  0.737953673706279     
 -0.120286666577574      -0.569935190455617       0.189849078314872     
 -0.274509457857551      -0.208832576503393       0.120766989413278     
  0.299602846253680       0.239230075944005      -0.202488534267147     
  0.688113227946434      -0.245183035614411       0.565649460772483     
  1.365237020254416E-002 -0.204887074475850      -0.204591844854827     
  0.194426098468792       0.207477641628336      -9.285515027858444E-002
  0.417855719738134       7.698973455004783E-002  0.293441919290463     
 -1.812686665880011E-002  0.267953932333120       5.007171647858148E-002
 -3.779539832751673E-002 -0.102618172666661       2.728983920785597E-002
  0.265695522433165       0.245499340060318       4.174987904892669E-002
  0.396936988609554      -6.574235506811352E-002  0.153243578710933     
 -6.245073286106910E-002 -5.194965044989367E-003 -0.606623551036662     
 -0.367504902824798      -0.249617572814822       0.174521394527532     
  0.310539888972773      -3.863055654568551E-002 -5.593622849001384E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.45000559285134       -4.79567971237026        9.20637643147771     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.11122260879869       -9.22521761191237        10.3301470306097     
**************************************************
     Configuration num.    471
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.007029676748505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04140265524157       6.013706383190025E-003 -0.193599217563103     
  5.159123199183634E-002   8.02955805139915       8.936485745613426E-002
 -3.677534678402955E-002 -4.204120292059124E-002   7.82390014182895     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18367510323640       0.259754629637442        7.44501655989280     
   3.26918495928132       0.246885918531275        7.47196510086950     
   7.29727406183970        4.21540855044831        7.41221632588493     
   6.92560995709739      -6.275316595682684E-003   3.51067729653439     
   3.22418441957257        4.38383448886897        7.54216169075044     
   2.92763758353415        7.94928521461402        3.74146232469219     
   6.96077651001510        3.99751712972679        3.53443402895511     
   2.96411599984590        3.86924013596473        3.63005763394241     
   1.13163779716969        2.06095960006976        1.73483865784435     
   5.13566539241844        2.15972087704266        1.61193051210388     
   1.14181296208699        6.06860121852466        1.76319063280805     
   5.16945600552515        6.16241848207151        1.64642613057276     
   1.04419132084254        2.05393282526206        5.67226640950987     
   5.05533689992945        2.11833035520506        5.55693859505444     
   1.08133912802692        6.09240130885151        5.61889049302384     
   5.14146961198525        6.10601036078929        5.51157665112034     
   1.32646495573525        1.52608102656797        7.44061510034218     
  0.810967680515515        7.96380313221501        2.15183280517538     
   7.28954744901834        2.42757347184210        1.16363142819671     
   4.61974188953193        2.35440387370077        7.53015900001209     
   5.49982190433020       0.263597459003501        1.28057037432727     
   2.97361724213250        1.74047625700108        2.06962412836171     
  0.617895266982770        6.36603454923710        7.70462409065449     
   1.42902570364345        4.19722220325952        1.33462415327454     
   6.98253743527082        5.82444916070949        1.97239630293922     
   5.35301458234884        5.69455512053230        7.40790593529454     
   4.77494245289432        4.11765496454840        1.90323092739768     
   3.32719932121093        6.51902521941980        1.32031544119263     
  0.772892423836205        2.45175350670066        3.75917400546750     
  0.661513985754073       0.169152448021351        5.18237435767523     
   6.95081137050832        2.38187134519677        5.90820041509989     
   5.48012388588284        1.90662917893294        3.52802351019102     
   5.24102965912485       8.759918981575528E-003   5.81780013866297     
   3.16419099428888        1.79284684940551        5.19082921410485     
   1.58539223270419        5.79123723941854        3.62862433510375     
   1.29358792897568        3.97458456485454        6.02787125186362     
   7.20765853879521        5.87138462646531        5.12555468893288     
   4.86300247935080        6.59656509465538        3.68037147467553     
   4.87251955993563        4.22266010893409        5.11233163749218     
   2.91998544888305        6.38141072784703        5.99262293440874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.727616785160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116971541411559      -0.188188689359289      -0.253997689270964     
  0.228642759289378      -0.484365637152128       0.156995732671755     
  8.186763904448686E-003  0.313933809477328       0.160837076253155     
  5.550731791226896E-002 -0.281598961432479      -0.341571286037441     
 -6.482720672663473E-003 -0.118232619435944       8.432315972257426E-002
 -0.127991993136341       0.190670762050189      -0.229746290945477     
 -0.218536757712295       6.336069662970983E-002  0.183305201523907     
  0.383056430230143      -0.274911125998520      -4.153185501211423E-002
 -0.665418424512840      -3.502723738114461E-002 -0.322878298125050     
 -0.315911840865958       0.163028474214085      -0.166105630141870     
 -0.421665930642268       0.869127189352881      -0.427952183576083     
 -0.400066703499626       0.101127206330531       1.417922528457289E-002
 -0.177670938080661       8.837533164174867E-002  -1.26879854599201     
  0.175614222770087      -4.895831583253700E-002 -0.309887956866130     
 -0.743743207651581       0.162194504174740       0.484268749214721     
 -0.167904012941717       0.376956430883994       0.446882980981894     
 -0.197680851804189       0.213674470179918        1.35114781009639     
  2.220781022914627E-002  0.436772462348642      -2.773085487100652E-002
  1.010048273730054E-002 -7.498229567844637E-002  0.345810123270303     
 -5.950654476431927E-002  0.147420947126675       0.121049978482670     
 -0.232909430051101      -0.213048777712856      -4.326547423018968E-002
  0.154064453354689       0.322976002187582      -0.259588192815577     
  0.139682666598103      -0.346907191013108      -0.186624617175877     
  0.239627441097758      -0.344252390000537       0.258474555622489     
  0.641576330846441      -0.181192253771785       1.129039809013263E-002
  0.154340610679876      -3.110891109858244E-002  0.337844602934625     
 -3.591499805148393E-002 -0.749697550105545       0.239974900177685     
 -0.549647452858268      -0.232859403495644       5.779074900577303E-002
  7.979756270412812E-002  0.429014210385894      -0.352010267914713     
  0.645859657822896      -0.221272072040681       0.522375810334875     
 -6.420008710354393E-002 -0.232781045182320      -0.307236649349972     
  0.205483627058269       0.319909659857688      -0.118637248354083     
  0.422885364156405       3.675506949454128E-002  0.230225136762757     
  3.567402387243927E-002  0.318710848133874       0.192755254650568     
 -0.100623492940147      -0.134323660560139       0.207754057298337     
  0.169561727215934       0.221642356807352      -3.946685423122527E-002
  0.393288466681428      -0.262997300320492      -7.138017591485961E-002
  4.324621029660578E-002 -8.970043132247817E-002 -0.645293019181523     
 -0.270255454204011      -0.273301811023427       0.102395805116450     
  0.462013657392762       2.456685918335286E-002 -0.125954629990484     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8481222643804       -4.84501260196725        8.29500470348456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.55877503259122       -8.96469578801167        10.2301240303656     
**************************************************
     Configuration num.    472
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.018359350149292E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05339243174640       0.248348528266375       6.880937279337408E-002
  5.290473283074053E-002   8.06690782878856      -0.140313482491811     
 -3.668078133633065E-002 -4.193309666054133E-002   7.80378148387728     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21320168675838       0.631246598978702        7.59239069950175     
   3.22876917750395       0.482584778569992        7.61032493457623     
   7.26359649110039        4.56072995778559        7.60986987620690     
   6.92365527348703        8.11071989521819        3.62877768237578     
   3.20225223523811        4.51107111263329        7.54680666092257     
   2.78202750909620       8.781206956538794E-002   3.68515073131734     
   6.78458994203280        4.22242718356973        3.72225129590003     
   2.85171613338172        4.10732159432973        3.69192369833221     
   1.00244451794540        2.21724891815782        1.77424156737506     
   5.06532398536377        2.34014917556097        1.80098663759923     
   1.03643025339185        6.28466186009762        1.63561824008810     
   5.09028772822873        6.40092492050150        1.60878815174101     
  0.966728321325329        2.19903328380787        5.60671315274519     
   5.02125542634786        2.30166891961178        5.68674983960084     
  0.999100896079173        6.20834747141019        5.55527083294684     
   5.01512308999985        6.36952626351544        5.61483424449142     
   1.28105790856803        1.84396496694510        7.56624894240957     
  0.673526042772481       8.265017292994957E-002   2.09010974391489     
   7.18396292729467        2.82938455448026        1.51886705062140     
   4.61468644091247        2.55495480119105        7.58440357863028     
   5.50520500862216       0.433146685587814        1.47915139023066     
   2.93621386797660        1.82847499501871        1.95667325383896     
  0.530838412341884        6.44182472437345        7.53999698333802     
   1.43166262132159        4.41357594302163        1.37656565602135     
   6.98035016267608        5.99486457396206        2.09190531487872     
   5.30975972751864        5.83377262814133        7.60670366968809     
   4.71763768657538        4.18420746439786        2.09072634766087     
   3.16291773081912        6.64203919722497        1.21574650284135     
  0.756201727531414        2.64166833807825        3.63422762832453     
  0.639036839269515       0.230291731475597        5.26497258397367     
   6.98734859852872        2.60314135424948        6.08853293156702     
   5.44448718400559        2.09498045221730        3.77045511547953     
   5.32336072742618       0.181307277312903        5.99848313893270     
   3.02961991197787        2.00871589961738        5.29712352349594     
   1.54352409617639        6.05476170463652        3.55296880373528     
   1.22664234798331        4.12524697381089        5.90527058115548     
   7.15277085931798        6.07420439263933        5.19722603427981     
   4.79668781263072        6.74150814750199        3.55480998776368     
   4.76053500371257        4.51575571443617        5.32759744630149     
   2.94654299196589        6.54954913276992        5.89629345748890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.653216141363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107998157845127       1.379310032025239E-002  0.604711938768080     
 -0.229898073496832      -0.428459068123641       0.209408473315490     
  0.482433927123084      -0.475898983743516       0.397724868691793     
 -0.175424424724003       0.301840360762671      -0.392141217050878     
 -0.617249297696366      -9.860897493461297E-002  0.255031531098604     
  3.438856904110991E-002  6.569125360429731E-002 -9.582919403053045E-003
  1.951817124125370E-002  5.906940721691334E-002 -0.463099537514221     
  0.288555142682475      -0.143896361268908      -0.338617879980857     
  0.309411240781259       2.986683159266797E-002 -0.990931497380119     
  0.122940947728047      -0.446548999650204      -0.233922291531040     
  0.293404317717612      -0.562537948617301       8.580415474811021E-002
 -0.150261942779809      -0.174221877278818        1.18915810151873     
  0.190593155547582      -2.545781648124633E-002 -0.137956905386101     
 -1.236369465694965E-002  0.182115102943558      -0.438893817164650     
  0.332343291604076       0.135287329451932      -0.136777611889264     
  0.281970695987116      -0.102390957541986      -0.453308664860110     
 -0.453599082878133      -0.260203910782772       0.281050330185329     
 -0.216603224531569       0.159809358960874       2.339390340879692E-002
 -3.380184655536182E-002 -0.173706206519245      -0.363032572603864     
  8.593281672362743E-002 -0.201977620403243       0.130364996808333     
 -0.284634967165154       0.327427338003683      -0.191356248212831     
 -0.101472629899406       0.177479370896613       0.584928443710276     
 -6.848972666828149E-002  5.275939108273674E-002 -0.828697787364702     
  5.670092857563983E-002 -0.360035003209062      -0.153613806621947     
 -0.166097412304548       0.338828431652373      -0.294139736411530     
 -8.698248941390596E-002  0.408074885536394      -0.792671424163555     
 -0.344746386256634       0.160118317605348       4.523889296139980E-002
  0.523972673640568       0.418826293082603       0.112919588610133     
  0.313553726166100       2.281720493318776E-002  0.503442521282225     
  0.294976463285721       0.368198765162739       0.326614253098571     
 -0.571076157643797       0.250930442329771      -0.236115822731848     
  1.727333961826239E-002 -0.151279197345822       8.907243502692726E-002
 -0.120125519202299       7.486334310412952E-002  0.367613304657975     
  0.718334589846798      -0.144967837381952       1.512382237931427E-002
 -0.299248593570687       0.104944060983546       0.559588466183211     
  0.277625158646405       5.585142355755876E-002  3.448683162745213E-002
  0.173028282334050       0.492145780411242       0.480290154425232     
 -0.137545947528814       0.216380339157994       0.221375952494179     
 -0.216081398999179      -0.875340192250536      -0.219884589262201     
 -0.386319335100741       0.161075319207617       0.113566461655823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.38312716337700        4.36412314561525       -2.17557105760450     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.78085439333713        8.75009413843994       -11.3742842719026     
**************************************************
     Configuration num.    473
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.018359350149292E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05535324596756       0.239045544944931       6.644780365393001E-002
  5.289134313072562E-002   8.06946371623264      -0.133895329764923     
 -3.665328264656526E-002 -4.190166043769734E-002   7.79793117867083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20800199672377       0.631694741527740        7.58442459445790     
   3.22589389356458       0.482027072441810        7.60261951406145     
   7.26847465735231        4.55260827757268        7.61047922653566     
   6.92250482769768        8.09746001392924        3.62778237980726     
   3.20359839800334        4.50908225725230        7.54060371669442     
   2.78309392044800       8.739608695688238E-002   3.68437584970903     
   6.78421420517297        4.21723361823852        3.72079961042676     
   2.85061031305575        4.11150296740186        3.69398436704937     
   1.00243964919334        2.22580774397300        1.77412877407322     
   5.05958748339489        2.33797569983302        1.80247308288991     
   1.02959335683025        6.29293723546847        1.64012054515837     
   5.08924600912203        6.39269086438906        1.61514814324230     
  0.965786055746262        2.20129684216102        5.60058027561724     
   5.02681598981911        2.29475099429288        5.67786038686222     
  0.978763559256294        6.20401346699122        5.55818301177515     
   5.01513958413881        6.36526316296822        5.60972137115473     
   1.28427937347793        1.82539839792091        7.55083354599247     
  0.654710180018000       7.075579624792153E-002   2.09150935611704     
   7.18669311343712        2.83483070766827        1.50534879509428     
   4.63021141975925        2.56213654759361        7.58927537093498     
   5.50545987534781       0.404935381583367        1.46159882307961     
   2.93978739086461        1.83131111890096        1.94517875716019     
  0.527612501400098        6.45176803917500        7.52831727745062     
   1.43179479997339        4.40151284290322        1.38173573722825     
   6.97100404925215        5.98405648722574        2.09941349873055     
   5.33299898285802        5.82312608148895        7.61650942648833     
   4.70986505420933        4.20001066050458        2.08474469608474     
   3.17190854759603        6.64658837330392        1.22761751549586     
  0.752210061512589        2.63306175926548        3.64081093740089     
  0.629560439936621       0.230789585776144        5.24562537498748     
   6.99058085864093        2.61391106847889        6.10072546153849     
   5.44166683701852        2.06720804223189        3.76432336996002     
   5.31197903973222       0.176892502327543        5.99506095773740     
   3.02439279862784        2.00606544306656        5.28411059802157     
   1.54598809992237        6.06619008988034        3.57092249436731     
   1.24479549883574        4.12807328656504        5.91492133523602     
   7.14822602629593        6.07682804147660        5.19367501908216     
   4.79645157422759        6.72665246557325        3.54918909540970     
   4.76397386170726        4.50128556074775        5.36327113577283     
   2.94975446963252        6.55253693084438        5.89797759659122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.626414876511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115033342383846      -4.548878475758911E-002  0.590981592619979     
 -0.120781018071096      -0.517261364115027       0.194128507849552     
  0.407669343741511      -0.439731127170704       0.380896384793954     
 -0.191968244234189       0.325046151013454      -0.399267235961401     
 -0.509397485463424      -4.335356635584231E-002  0.299568190298998     
  4.410806453155047E-002  3.770360880751847E-002  4.836776127940094E-003
 -2.448337201648644E-002  3.553498663850056E-002 -0.447252509340821     
  0.283170786130229      -9.543259253909744E-002 -0.311969824217837     
  0.327182206182648      -2.936886559304856E-002  -1.05070069461465     
  0.153417146227572      -0.473966164958353      -0.333159745291933     
  0.373877129683018      -0.823738672663592       4.966057834278637E-002
 -0.129008400305451      -0.189145184494344        1.10024438750382     
  0.191554350295294      -0.103774341180512      -7.711559400198457E-002
 -9.340329471277072E-002  0.226080914333725      -0.237303331668914     
  0.665486556570076       0.282678570541968      -0.141070079585287     
  0.226308376195093      -0.126889414140060      -0.259812474763458     
 -0.511703624514242      -0.167758007856688       0.333571808092235     
 -0.127463304538371       0.357232321287433      -3.375348358740056E-002
 -3.742886059893381E-003 -0.277157132922617      -0.196921802734163     
  1.286357157093239E-002 -0.301082023710561       9.043579637414173E-003
 -0.318050090321547       0.580617986761436      -8.947573032084488E-002
 -0.209678126738839       0.157664258058362       0.661662469746090     
 -4.740523527835998E-002  3.325959487469865E-002 -0.701368212025625     
  1.490901384242314E-002 -0.144784205366326      -8.559660681052596E-002
  4.455675201044717E-003  0.308436420738062      -0.246117645730849     
 -0.262461092660276       0.490737708484479      -0.860241580312929     
 -0.289031204194274      -8.826320415648795E-002  0.169400049120363     
  0.363337087610978       0.399525840582976       5.009314713234674E-002
  0.279318037422233       0.115444970607298       0.439957937337575     
  0.309655489110314       0.428798430347272       0.402111066304382     
 -0.538038970755360       0.150435342174493      -0.401118468889071     
  4.066222907548372E-002  1.779201891647123E-002  4.093936379167962E-002
 -7.616015848433091E-002  9.107229742490264E-002  0.311739277028315     
  0.772406465435220      -0.118817552400753       5.309299222081862E-002
 -0.365964834460342      -4.145596290443429E-003  0.416292390272032     
  0.185082628665947       1.452989615972761E-002 -5.646836044358633E-002
  0.121489765822870       0.364880039781584       0.433958373840065     
 -0.189634681413919       0.232362865566329       0.332327860348730     
 -0.218190889179820      -0.826659110958695      -0.468226904644196     
 -0.429138258873612       0.138123740430631       0.109837655505709     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.21402796734595        2.68712485130186       -1.00670776163062     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.75142434781279        8.00879929805597       -11.1034472413710     
**************************************************
     Configuration num.    474
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.018359350149292E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05753343245240       0.229323065768955       6.363879494460223E-002
  5.287723078560388E-002   8.07209578931924      -0.127216522189274     
 -3.662713733325340E-002 -4.187177138107254E-002   7.79236880228451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20303117704440       0.631639003789999        7.57772828834101     
   3.22282269626121       0.480270366776312        7.59516430279816     
   7.27493635966440        4.54333777713399        7.61151309673599     
   6.92129021523627        8.08411629928357        3.62652173762549     
   3.20449157180636        4.50683880683429        7.53459422033143     
   2.78461421939860       8.652532857119728E-002   3.68354623433826     
   6.78429219476008        4.21156247279431        3.71890862029654     
   2.85006637499369        4.11485372585721        3.69582550001935     
   1.00368988808726        2.23402042362194        1.76842033857713     
   5.05485449164750        2.33364879450275        1.80179445953494     
   1.02453379330894        6.29818859454562        1.64478325611757     
   5.08767805965340        6.38397876660506        1.62483131716904     
  0.966650996372042        2.20367963001248        5.59462059040082     
   5.03231719750062        2.28932023147969        5.66709084072584     
  0.961356050255481        6.20173262026076        5.56097566889954     
   5.01587454477490        6.35983301576167        5.60329808142807     
   1.27891811532521        1.80344942823953        7.53856191286657     
  0.634697544122728       6.270638181124871E-002   2.09119113315268     
   7.18926921134957        2.83443558749505        1.48902347787611     
   4.64768340846161        2.56413015540079        7.59352344561817     
   5.49941576932762       0.387548923813261        1.44256897579979     
   2.93963886272485        1.83462858907926        1.94454225450541     
  0.524680535071044        6.46025052863982        7.51336970925138     
   1.43245180328325        4.38784899326099        1.38533522659311     
   6.96164853094520        5.97879464784033        2.10244428946079     
   5.35260175031091        5.81735998281423        7.61688819561548     
   4.69621497317468        4.21351096859638        2.08184654128321     
   3.18725385111185        6.65701040045511        1.24105370983810     
  0.752702720762123        2.62679849720150        3.65525210393692     
  0.624505570326543       0.234776045689008        5.23321337339588     
   6.99136764338867        2.62490613868751        6.10635189776156     
   5.43986065331636        2.03894203489637        3.75996910982177     
   5.30131838292468       0.175028478192903        5.99519168354482     
   3.02728424723090        2.00087408431586        5.27181651501009     
   1.54177749805748        6.07699268810434        3.59340499690236     
   1.26694808048551        4.13432178556987        5.92552650931510     
   7.14451026212460        6.08329590590156        5.19525583276017     
   4.79326161125964        6.71379247222154        3.54292973524942     
   4.76445589285660        4.47314074267281        5.39110269038679     
   2.94653233548365        6.55848483136762        5.90176085298001     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.639521110817     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.140442185905641      -0.110926236651521       0.532582283106105     
 -6.458387494631877E-003 -0.587812837472643       0.161746113205904     
  0.313255096304744      -0.366673546031937       0.301381470063837     
 -0.181571363895982       0.377541863598587      -0.365040811456632     
 -0.362253108562059       5.093697002880601E-003  0.319507896508649     
  3.539821613102422E-002  3.087626219992398E-002  4.086576659171748E-002
 -4.203125900833359E-002  8.115384756603240E-003 -0.401212827078552     
  0.270923643178512      -7.883931378864963E-002 -0.261162103913274     
  0.325325197224116      -8.317873568309521E-002 -0.929493328661950     
  0.154390604780470      -0.445513900641461      -0.387353307284146     
  0.419263727085087      -0.953949407618563       3.332401593041102E-003
 -8.152537821102823E-002 -0.196252741198870       0.845734941005229     
  0.196420187828137      -0.170468502811437       8.746080882832477E-003
 -0.160092600364616       0.238170113389199      -2.278287535600842E-002
  0.946466457015322       0.425347609852710      -0.124690165518994     
  0.147342720289016      -0.191676967772272      -5.729983873564405E-002
 -0.503498841787582      -4.839400723564668E-002  0.347778718497632     
 -2.621627739522064E-002  0.451023277760292      -9.107648850944765E-002
  2.086792141306719E-002 -0.337322577233844      -2.532061463293067E-003
 -9.399008276005547E-002 -0.345677185269823      -7.233574953040468E-002
 -0.320164747038056       0.695386024247393       3.024266986438501E-002
 -0.287015740817885       0.152873777051594       0.645216213943072     
 -1.346515953804367E-002  8.763243306747621E-003 -0.487586522390725     
 -3.215163843393448E-002  6.609006507756868E-002 -1.367373628694583E-002
  0.174611428313823       0.238497435142691      -0.168484663001477     
 -0.405166400820016       0.537020319055849      -0.779006807481066     
 -0.185245869852941      -0.303097571759187       0.250640069177077     
  0.104679795864329       0.340861667112107      -9.666112188189876E-004
  0.205758800889959       0.205436801578778       0.218871039413292     
  0.287997482853532       0.461991700149548       0.421629091631625     
 -0.484866703570250       6.894534119928661E-002 -0.532319915163773     
  7.915883771615097E-002  0.171271834020198      -6.861450641027744E-002
 -4.558405460966627E-002  5.492182230855960E-002  0.216057382420355     
  0.764941188429719      -8.895008332801113E-002  0.106697679645543     
 -0.412521373871713      -0.110511919471041       0.202692678687701     
  8.390629008643453E-002 -7.287434131794046E-002 -0.121327489837756     
  3.991300341845561E-002  0.189804846771229       0.324491555649633     
 -0.203075231285085       0.230278616706700       0.477768619689031     
 -0.193089483249751      -0.583547922247464      -0.678534047539428     
 -0.380588484086760       9.608961717390643E-002  0.101393588603360     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.64977648816393      -0.101816014225125      -0.626818799493770     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.50803557381624        6.86087340878020       -10.8435062184761     
**************************************************
     Configuration num.    475
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.018359350149292E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05915777354548       0.218578886409902       5.924558972665143E-002
  5.286407669490371E-002   8.07481092782136      -0.120627785327958     
 -3.659608438768842E-002 -4.183627196909849E-002   7.78576233446098     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19755950417847       0.630743500309936        7.56937296545680     
   3.21960273543939       0.477613402997526        7.58553458808959     
   7.28176343999312        4.53313980465945        7.61050285876061     
   6.91898698354304        8.07015717810525        3.62298509177878     
   3.20470339384200        4.50473868337662        7.52789554593023     
   2.78564172671506       8.502853479252999E-002   3.68176707228120     
   6.78483988009360        4.20541816361256        3.71484208417870     
   2.85019597719528        4.11769294594878        3.69627625234427     
   1.00500646892232        2.24305833219498        1.75835553710947     
   5.04972275078731        2.32742181555210        1.79766754734354     
   1.02068629088020        6.30017770051554        1.64940597885626     
   5.08577916382927        6.37388955624864        1.63621672164648     
  0.968602360407534        2.20533871505226        5.58788966854321     
   5.03672832658133        2.28426935284954        5.65388791411647     
  0.948569618118427        6.20194127532694        5.56276631840812     
   5.01660782694242        6.35238523845452        5.59360084593319     
   1.26527329054496        1.77839242887316        7.52944199040784     
  0.613432010274999       5.774178194541165E-002   2.09010089243246     
   7.19069483186680        2.82802350477304        1.47008937446991     
   4.66678094424204        2.56157601632945        7.59228971715980     
   5.48744668502201       0.383242804419647        1.42143026583551     
   2.93455255982081        1.83799566979336        1.95372012524107     
  0.523073191276346        6.46914245899795        7.49344459720164     
   1.43154038600742        4.37668527276894        1.38894790918244     
   6.95176545167164        5.97693863910401        2.10210701325715     
   5.36653116125675        5.81735919064077        7.60880802324774     
   4.67985108754956        4.22103673273574        2.08199218739149     
   3.20657932564764        6.67256576076365        1.25333898775277     
  0.756139879500498        2.62236437885976        3.67112469844814     
  0.623633117295368       0.241473978113274        5.22642623665838     
   6.98945620257112        2.63637296157682        6.10128975858272     
   5.43608569631058        2.01108811696831        3.75439912200299     
   5.28841839565630       0.174417646095094        5.99614802532320     
   3.03741187296038        1.99189498619458        5.26094012724263     
   1.53120198407803        6.08643353770826        3.61571431794850     
   1.29147941666337        4.14353029775898        5.93411326983902     
   7.13960526702677        6.09171178295973        5.19984802907392     
   4.78565147090948        6.70276298600680        3.53850888353799     
   4.76185983341495        4.43426087853769        5.40709328955963     
   2.93984028371925        6.56706146497474        5.90698512214195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.672085295671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.181570207892162      -0.183700647459867       0.452942917553996     
  0.101855139094392      -0.649937199251227       0.127958458896235     
  0.182035225708266      -0.262831193112751       0.170944515378804     
 -0.143229618416808       0.460349406807220      -0.291619081375355     
 -0.193604178207442       5.327806018619839E-002  0.307456844732435     
  1.279111435850591E-002  5.021358770444111E-002  8.838166639328572E-002
 -4.228349236063712E-002 -3.746737824279252E-002 -0.320452151190034     
  0.239866124325755      -9.685058731413171E-002 -0.185023058235245     
  0.314983836006168      -0.162858368763473      -0.709459383032099     
  0.143680603177266      -0.410506479942007      -0.397264365043180     
  0.417778673329161      -0.920978290940675      -5.054699081033623E-002
 -4.525976294446180E-002 -0.164134273728364       0.498035613083314     
  0.208073417058537      -0.220975791697754       0.113639864074486     
 -0.208165007834068       0.213378398742098       0.151060000559251     
   1.14736110160381       0.549440819277737      -9.569201020446833E-002
  6.054448535517651E-002 -0.244865961786538       0.158317243710440     
 -0.435698540830050       0.103706234289559       0.341884314024857     
  8.012033391978049E-002  0.445954003730657      -0.149528679505978     
  3.519780670672377E-002 -0.345204800571658       0.181496232203974     
 -0.226010256569894      -0.330819813015083      -9.301789588895523E-002
 -0.301421888486988       0.684419649923387       0.165331468745571     
 -0.318501767724465       0.169803990178271       0.540485091070912     
  1.774474309578157E-002 -3.042812863189902E-002 -0.194848982845892     
 -6.815870537398462E-002  0.227841469805187       3.141917379303611E-002
  0.335139470836267       0.150299311588855      -8.955676123682216E-002
 -0.487426805497096       0.515585813569020      -0.618722632671932     
 -6.653085093723651E-002 -0.448744789372848       0.275862720667304     
 -0.205663026179182       0.246227036215690      -3.193062855167212E-002
  0.116267482298865       0.298306683863974      -7.228649791753657E-002
  0.237971018823947       0.469976959057256       0.391170536806877     
 -0.419578427168813       2.967080844013009E-003 -0.616008386079970     
  0.132438894181951       0.292953531541737      -0.190969751481075     
 -6.185172053287455E-003  8.137847727556242E-004  9.801990065363922E-002
  0.691445861399847      -4.870883521337956E-002  0.169129616393803     
 -0.425849979771027      -0.205856062969816      -2.340919733794878E-002
 -1.779884964978816E-002 -0.199147425554823      -0.156713576296529     
 -4.481419037765418E-002 -2.522590611343508E-003  0.174436756424316     
 -0.175848836564444       0.209476306643878       0.593091483248319     
 -0.162546936200993      -0.226334390245414      -0.829753782144520     
 -0.290833134268397       3.010874921268388E-002  7.834554045292148E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.04675040439830       -2.49295244316153       0.238102705211067     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.27484493276444        5.56461874843058       -10.5025990508102     
**************************************************
     Configuration num.    476
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.018359350149292E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06056277986655       0.207218722104604       5.391645371464693E-002
  5.284951466492837E-002   8.07796149121696      -0.113132789357268     
 -3.656513374944166E-002 -4.180088951381296E-002   7.77917763236659     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19142802877913       0.629025832923837        7.56128523420653     
   3.21648043238068       0.473486618394513        7.57526665762345     
   7.28895453298550        4.52254935682676        7.60973413141614     
   6.91647423136407        8.05701982251301        3.61917681902234     
   3.20413721323154        4.50260021304581        7.52170374297951     
   2.78674779055708       8.317424007747615E-002   3.67983641512139     
   6.78466042895050        4.19923798448671        3.71011761193460     
   2.85025706256095        4.12009404251741        3.69624578599890     
   1.00698810313017        2.25188379907588        1.74544455869308     
   5.04552943816158        2.31785045460482        1.79078525689818     
   1.01871174082016        6.29818656286435        1.65434145006511     
   5.08388711874111        6.36271082652596        1.64903473974943     
  0.971532286123341        2.20561757969944        5.58285131809035     
   5.04012239593724        2.27950726744018        5.64189166981153     
  0.941184898849841        6.20469751812951        5.56508591034027     
   5.01707982629973        6.34319705255299        5.58429609737312     
   1.24475798747037        1.75337566664020        7.52462364042982     
  0.591851133826106       5.873195460375016E-002   2.08600685747598     
   7.19075995905056        2.81893924872092        1.45454074096551     
   4.68343071038156        2.55432128148716        7.58797247581154     
   5.47077894703351       0.390457773324389        1.40257627299908     
   2.92301422471101        1.84294564547043        1.97025327388865     
  0.521444744380677        6.48031419976607        7.47247191998239     
   1.42915116545091        4.37149057568447        1.39169394623393     
   6.94505869418973        5.97834755304955        2.10035804907274     
   5.37339950880024        5.82574715479327        7.59563020532917     
   4.66329500063997        4.22224790405179        2.08679330980341     
   3.22542449574150        6.69392026033389        1.26589719274784     
  0.761662407055096        2.62210997902792        3.68715748212188     
  0.625060292927881       0.250894914269094        5.22491124510279     
   6.98545246638897        2.64628019278592        6.08704548392930     
   5.43249283340231        1.98561647388067        3.74450362607142     
   5.27720158836878       0.175064250746954        5.99734313241647     
   3.05427559526757        1.98198090579065        5.25256669154428     
   1.51463179322623        6.09315055089326        3.63679261364113     
   1.31746806192465        4.15120841123911        5.94151485765056     
   7.13051232832009        6.10083248778674        5.20597892170431     
   4.77274628047214        6.69597857074058        3.54057067449783     
   4.75661696142386        4.39400824459225        5.41039530538809     
   2.93147435879548        6.57707695569388        5.91296491032860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.712301901302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230851808774273      -0.271942535402466       0.364091947522888     
  0.182710029233421      -0.694357126195560       9.570481931792223E-002
  2.165038386388572E-002 -0.134164189548270       8.867184133350451E-003
 -8.648413874919951E-002  0.557001787775929      -0.192289625685469     
 -2.118102300372167E-002  0.100500061772192       0.273604418162859     
 -2.970173039349951E-002  8.609436335344425E-002  0.132863053927886     
 -2.389471135987563E-002 -0.102861252727526      -0.221325874455340     
  0.201287120979526      -0.142894710243377      -9.493331822246837E-002
  0.260094887640487      -0.258169815793623      -0.415142647275791     
  0.112321877408578      -0.330044739919484      -0.350745432723011     
  0.361536603205090      -0.682419943216695      -8.897310713459787E-002
 -4.032448706119170E-002 -8.856798249321958E-002  0.165252490509145     
  0.216827457617575      -0.248169563714689       0.201494835042039     
 -0.227976270518611       0.145149020484069       0.224738977505740     
   1.22241986250426       0.640015684874400      -8.386734235634430E-002
 -8.750331406650321E-003 -0.215639303631866       0.350181165593770     
 -0.305754143310997       0.270660464849421       0.315509158139478     
  0.193328403944274       0.311747346387144      -0.194196884057521     
  5.268509673496000E-002 -0.305533416393340       0.306256080627901     
 -0.352399060463902      -0.260160465975628      -6.138950062267225E-002
 -0.263590820879814       0.580636487261000       0.285075165621534     
 -0.280484231941093       0.192721224623546       0.372741459662856     
  4.425785227067406E-002 -0.101618695716474       0.129996843343060     
 -8.906143388275914E-002  0.316878711375079       4.371375441794521E-002
  0.437037099640551       5.413800040633378E-002 -3.056131200190632E-002
 -0.496025956936079       0.405345216464647      -0.417793842511534     
  5.595973148581675E-002 -0.537547893004305       0.237445920431745     
 -0.502590392230203       0.114442039013126      -4.717621157279346E-002
  2.945617788304186E-002  0.381809379397177      -0.379280288528840     
  0.184789791450464       0.450844074955898       0.326138747216960     
 -0.361284686381669      -2.658463743232396E-002 -0.633757865210274     
  0.176837251675829       0.380950642766193      -0.256447138396852     
  2.177140250084567E-002 -6.344072806061161E-002 -1.793660317049953E-002
  0.567368045804003      -1.577731941413630E-002  0.234677078719705     
 -0.400071739608887      -0.270734466820701      -0.244138470740430     
 -0.123679802701932      -0.307284607405906      -0.151585161565323     
 -5.776061996600471E-002 -0.185963920285717       2.952895531974351E-002
 -0.100651800867631       0.160225777403133       0.619245538555928     
 -0.137595101175654       0.123616400531017      -0.896783527353687     
 -0.191466570330151      -4.410639775111042E-002  5.686636243734194E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.33286109385279       -4.81711852063231        1.08678222131139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.87258635262249        4.04801763871520       -10.0685505356416     
**************************************************
     Configuration num.    477
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.026709501938973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05953620877063       0.114842076849690       5.924891516742400E-003
  5.271694569614935E-002   8.11121702620640      -3.855085762161872E-002
 -3.634235704965315E-002 -4.154621345355402E-002   7.73178222199484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11176321484092       0.581660776767557        7.52369871621794     
   3.19688686139746       0.391994796396975        7.50091391013317     
   7.32431247150898        4.45609307306073        7.59116349165380     
   6.89895045841768        8.01086390028732        3.59957354538223     
   3.19077446309008        4.49488573612962        7.49709461283176     
   2.77279295987438       6.784945442247328E-002   3.67129162719271     
   6.77667514243822        4.13489522894515        3.67884257805516     
   2.85214100671737        4.12282312297295        3.71248261744708     
   1.00164874616221        2.27307050345309        1.69703891014545     
   4.99262599437169        2.24809199668830        1.73849242308678     
   1.03788600808176        6.30061993285196        1.68386467883069     
   5.02314598409633        6.30299159577174        1.74016543486625     
   1.00337305894083        2.21558674968277        5.56287715899471     
   5.03353363846020        2.24328584780803        5.54775753177863     
  0.997517926692024        6.31318009153624        5.60410886311294     
   5.00223978961619        6.26564014733529        5.61803154214218     
   1.13824069842317        1.79143193570192        7.50556787494554     
  0.558074356087978       3.352728653982884E-002   1.99224262315398     
   7.17208742618394        2.70963569606506        1.41700085327774     
   4.59187097288349        2.51048205498203        7.54134663969031     
   5.30767318041577       0.378805137797095        1.40175583065337     
   2.84953755146944        1.91316866308666        2.09428451036352     
  0.501667348257823        6.50348854118487        7.51620602262820     
   1.38975586778394        4.45698059618419        1.33591753458887     
   6.89545330415312        6.00561360890191        2.05807117181993     
   5.22472129024690        5.90537836364885        7.50753332448294     
   4.65947112133017        4.10329597744537        2.10973321741161     
   3.12711964427929        6.74079027332233        1.41181468445599     
  0.793500282239520        2.78760183723507        3.60322133489437     
  0.655263524466332       0.341881859509724        5.27237012889073     
   6.90108538375438        2.71332819926391        5.80033468955169     
   5.49319660014860        1.95555378164602        3.59767338038041     
   5.26625101845372       0.166758662646085        5.94203464912042     
   3.16182118036104        1.85864874833434        5.27773568050292     
   1.29131824913691        6.05233759130690        3.64401694015760     
   1.38288184570735        4.07803495121042        5.97582220560471     
   7.10022567652178        6.02083799198715        5.23158507267290     
   4.70611872789534        6.66101394758887        3.71151229663862     
   4.65180993436039        4.34168672562392        5.17045267129826     
   2.88462375292063        6.61595237705606        5.93948275017833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.735714524439     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132680639480615      -0.592254216137964       0.101333500982000     
 -2.842559582693517E-002 -5.707132419874780E-002  0.266161605043566     
 -0.356600229838596       0.315913658705296      -0.645700860419495     
  0.226794553351807       0.423476194060470       0.242990262833639     
 -0.168125214708367      -0.342935424845190       0.388114514532995     
 -0.139834613621950       2.874419069934251E-002 -0.202335675216408     
  0.236506513469387       2.894363197067238E-002 -0.153094857971005     
 -0.454562524852297      -3.651725063935946E-002 -0.689070105383881     
  6.421581750167180E-002 -0.113318550248357       0.629893818796200     
 -1.589374482830019E-002  0.212807511087924       0.128938889078499     
 -0.209481613684874       0.336009559053809      -1.804862734281790E-002
 -0.472400137564292       0.235411072115977      -0.230472223058048     
 -0.160275005336862       0.325188578051686      -0.107378673242741     
 -0.153599694264622       6.272451962213151E-002  2.760347486788972E-002
 -0.811705100953567      -0.385388165053874      -0.192361109299379     
  0.343888270857066       0.661969925342613      -0.445796501578877     
  0.260314756553157      -3.531309720568691E-002  8.099209255178726E-002
  4.234706733217282E-002  0.565009846687257       0.340207360267641     
 -5.906115538133485E-002 -7.461529448964309E-002 -0.233948315272788     
  9.569474131598832E-002 -0.150011283716257      -0.162877061340872     
  0.215768132285510      -0.272504366144921      -8.953699822268060E-002
  0.147376226698117      -0.212290764956708      -0.292647080292606     
  8.422917368760162E-003  8.496103171939152E-002 -0.307729433132458     
 -2.924206152840442E-002 -0.438762371185093      -2.935002469916338E-002
 -2.627295988797862E-002 -0.154593918009250      -7.996443811417302E-002
  0.177280642986467      -0.397618488931157       0.208635727965027     
  4.226254323908803E-002  0.702326179965129      -0.232172781242364     
  0.266749436174761      -0.300260832101481       1.270738586849919E-002
  2.226294909869476E-002 -0.466298953528388       0.466808537316825     
 -0.120267742591229      -0.187207982013457      -0.357594038657720     
  0.105446265448889      -0.220237324097207       0.686852991972712     
 -0.113317429445724      -0.108245205794757       0.467105659493143     
  0.191043045253215      -0.511845912509798       7.885317695493703E-002
 -0.440407038485532       0.110521890305569      -0.158114486577930     
  0.548517487635718       0.189130133985386       0.199827222734596     
 -0.193187095355390       0.325796663253867      -0.190828070280144     
  0.424670863227646       0.146125606250829       0.208107499152326     
  0.182171028578601       0.160752629911435      -0.442186596350453     
  0.247574435725758       0.238129792637649       0.793648934080856     
  1.597618579124118E-002 -0.109461106923017      -7.323193116274686E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.13948274700672       -1.39214184478952        9.16677348681894     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.82277937364487      -0.510986732862941       -3.25594585544165     
**************************************************
     Configuration num.    478
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.026709501938973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05903196698594       0.104938387619801      -2.120675282458323E-005
  5.271072602799753E-002   8.11624848195161      -3.023273862817533E-002
 -3.632297772285966E-002 -4.152405920365451E-002   7.72765929911862     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10228644182370       0.572458140171946        7.52146384685139     
   3.19364476053894       0.378708699335437        7.49423153932135     
   7.32456088018576        4.45300711159340        7.58496144641400     
   6.89962595629811        8.01312419898982        3.59828519306523     
   3.18932818732997        4.49468905324825        7.49667421375318     
   2.76849244964815       6.656674930572640E-002   3.66982531626911     
   6.77805876071414        4.12734431599257        3.67592020268113     
   2.85029184210737        4.12240944456821        3.71375501050214     
  0.996961778193939        2.26925291068071        1.70950079023218     
   4.98451254074739        2.24835262818877        1.73622133252467     
   1.03911499095730        6.31472373428199        1.68412922154488     
   5.00775066340821        6.30325071557708        1.74524555827491     
   1.00737823140236        2.22627642959825        5.55886869716739     
   5.03308463920449        2.23836299438480        5.53494192181686     
   1.00036739123547        6.32559256865880        5.60826542379519     
   5.00314731326926        6.26541871184549        5.62538401886448     
   1.14797623469615        1.81550485871354        7.50336944217117     
  0.568868239533834       2.842279409522451E-002   1.99204827967241     
   7.15994520217185        2.69976575044703        1.40139541968784     
   4.56591089508244        2.50821528832605        7.53780168291865     
   5.29982900976483       0.339556587489370        1.40811103562448     
   2.87017935812429        1.91274214470651        2.08736928179835     
  0.500619885810427        6.49737574051135        7.53273542623329     
   1.38715269217337        4.45038892495395        1.31671347905196     
   6.87516679919779        6.00496617757872        2.03974886192352     
   5.19911342046200        5.88853492635415        7.51610725252866     
   4.67177410843300        4.12043570634074        2.08882695284567     
   3.10993024429068        6.72013560091904        1.44240384724934     
  0.798070295188879        2.80167460483637        3.58920872182783     
  0.647997208182058       0.333471775675414        5.26931836796222     
   6.89166224631456        2.71460262556114        5.79113900833627     
   5.50327230909378        1.95092739378606        3.59215641235739     
   5.28213241384642       0.156788718871410        5.93439191358053     
   3.14675366795587        1.84375087872014        5.27899347522132     
   1.28480613894688        6.05823296421566        3.64233862742536     
   1.36983795031571        4.06326601884583        5.96977886871671     
   7.12152115356878        6.00980522929243        5.23860564407634     
   4.71663782435571        6.66237740481810        3.71668877670662     
   4.64278411717241        4.36623028077337        5.15888411515363     
   2.88749694588011        6.61501221588187        5.93618352809411     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.717394621082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.247388927632514      -0.542701016348399       7.463066883635162E-002
 -7.269513551763482E-002  5.015896616938363E-002  0.339640133678544     
 -0.370022948069972       0.320603055832881      -0.574491361055355     
  0.173691088550723       0.240193422793006       0.241349251203277     
 -0.268715605729540      -0.435542904284840       0.439224045625251     
 -7.670538039886322E-002 -9.014876573758264E-002 -0.249241162579036     
  0.215411540008681       0.249143714369424      -0.251787466662475     
 -0.434580639507794       0.124287945795208      -0.842264286064264     
  0.216959906136619      -5.692604513806446E-002  0.256577181898291     
  2.465350601943001E-002  6.664902608032365E-002  3.394378971555605E-002
 -0.190083303643544      -0.158665764943782       4.516350246141379E-002
 -0.358815665814499       0.165570839488650      -0.150874097931908     
 -0.269213443073057      -1.211240235963397E-002 -1.869787985373642E-002
 -0.297427884215882       6.301093047031424E-002  0.166051968901980     
 -0.874838835742691      -0.456169985278583      -0.196805478108151     
  0.399408000747308       0.684662725718663      -0.548353912388283     
  0.163935481539885      -0.237869062642737       0.117851294408972     
 -1.738504893934453E-002  0.799288960061357       0.335174926326328     
  1.902919895433909E-002 -0.185603540529328      -0.127477092009618     
  0.230190888237028      -0.287090273508845      -0.254679572668375     
  0.185055281229020       0.171180751992639      -0.141811241204973     
 -0.109195340146552      -0.208671574428204      -0.192417233370608     
  2.193026808867754E-002  0.242364491943999      -0.550894854723937     
 -0.103481576562759      -0.241689095097086       0.145730401153547     
  0.162846443203054      -0.166615716848581       6.268229108846859E-002
  0.256149685137448      -0.277747004965611      -4.008240004632266E-002
 -5.063125038895519E-002  0.449564316505242      -7.828127434267498E-002
  0.336114226357018      -0.144348072742669      -0.134309554859565     
 -1.876225891757959E-002 -0.549730722125495       0.617313359676065     
 -8.056130278956623E-002  5.828397694137817E-003 -0.312913332631998     
  0.137527113811793      -0.261684205345328       0.679318937318128     
 -0.194976249766938      -3.263500997538926E-002  0.465315873960219     
  0.123428376372495      -0.501922356891490       0.137784393431160     
 -0.240147186729084       0.173329740005834      -0.203890598134829     
  0.573948882833174       0.137136957688818       0.268653042909623     
 -7.911884709153789E-002  0.579364492259342      -0.239950007422122     
  0.242083931524826       0.156468945573494       0.208722145551088     
  0.134537350664547       0.236700935803635      -0.317926936796944     
  0.300569727094402      -1.330052847870817E-002  0.840088259362153     
 -4.160445235181068E-002 -4.644880546179679E-002 -4.169527445048260E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.37287091807608       -2.54911015695040        9.91733241349634     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.48627049117463      -0.808140222379008       -2.33843350478546     
**************************************************
     Configuration num.    479
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.026709501938973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05814410336573       9.632153736751160E-002 -5.563923148332567E-003
  5.270606893719407E-002   8.12083625707295      -2.286548436644718E-002
 -3.630605061214293E-002 -4.150470830261450E-002   7.72405808157714     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09315295795095       0.563446304901036        7.52024456793160     
   3.19033486145824       0.365902424881631        7.48890580482754     
   7.32388236666404        4.45143233524423        7.57771600317919     
   6.90011143506132        8.01633784807200        3.59666964891656     
   3.18728192089635        4.49427927661374        7.49713803739508     
   2.76398443197876       6.517616414718604E-002   3.66804374631423     
   6.77988228360108        4.12079605270292        3.67320461734836     
   2.84750063916774        4.12210893096621        3.71279492333197     
  0.993248649992631        2.26496320988023        1.72297415549682     
   4.97610851565040        2.24883489368152        1.73489149042522     
   1.03968715376568        6.32710099962453        1.68389954340443     
   4.99077601415271        6.30470128735823        1.74978059590935     
   1.01047637711101        2.23740924691118        5.55451754408142     
   5.03089615506524        2.23530403920454        5.52270811738465     
  0.999910018255898        6.33596860548277        5.61262337513899     
   5.00539924747142        6.26968446865861        5.63075896376287     
   1.16010697654536        1.83510598997773        7.50328208416144     
  0.580072075125617       3.465871391908182E-002   1.99813081186988     
   7.14832965508823        2.68787425343286        1.38419724047923     
   4.54236305382957        2.50177657369741        7.53101001423517     
   5.29255712991944       0.304108250393635        1.41368503499366     
   2.88933064322290        1.90863237261545        2.07901725918992     
  0.500616742425584        6.49556946084265        7.54278141375764     
   1.38439936453904        4.44220826071528        1.29783949342302     
   6.85879522307507        6.00184392996003        2.02217899936350     
   5.17779511399180        5.86884032513060        7.52551657661306     
   4.68115718207171        4.14306318836730        2.06669992658856     
   3.09725515106516        6.69723429513895        1.47016996961693     
  0.800326840791421        2.80660935869390        3.58317452798321     
  0.641687548364255       0.324708532735413        5.26147593320539     
   6.88360968951643        2.71235565858240        5.79395167278026     
   5.50978205882696        1.94638618236434        3.59238129571472     
   5.29997088779037       0.143388682070892        5.92738201919355     
   3.12883742030618        1.83140038422412        5.27585905167829     
   1.28845660218374        6.06798520852348        3.64408878742595     
   1.35623712150930        4.05742957167579        5.96019060129523     
   7.14433790192197        6.00229575073488        5.24918038403187     
   4.72728776080386        6.66814060254086        3.71729027142613     
   4.63808322800579        4.38749657859940        5.15915628310309     
   2.89033909672537        6.61303752311766        5.93216017042511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.682065676832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.359325244754045      -0.471668554302488       3.439809282830344E-002
 -0.120533521945269       0.144813846712399       0.371580345388160     
 -0.397727609014901       0.304723542669233      -0.510903931782929     
  0.138996687921814       9.217227326594042E-002  0.252354935988267     
 -0.338540757547498      -0.518664804874263       0.415049649662791     
 -3.784890028819269E-002 -0.188935618342595      -0.263195901369099     
  0.183936132583865       0.429900262057022      -0.298065056277176     
 -0.365724759661183       0.266413111530056      -0.892105580018190     
  0.316510666202116      -4.344472500125531E-002 -0.127062394007676     
  7.727773580254059E-002  7.591721416105174E-003 -5.851972320913213E-002
 -0.202207431132429      -0.479162639069721       0.138543307229864     
 -0.145080420523161       6.901803009722796E-002 -9.770312726474023E-002
 -0.369596432113734      -0.354594573834225       0.104119159498193     
 -0.407149422663349       3.773175413498191E-002  0.337824352260428     
 -0.813791392269865      -0.492377469763044      -0.219030430219923     
  0.414877539156572       0.639825862721098      -0.586248479849980     
  8.147853819599662E-002 -0.397290608727851       0.123603266152189     
 -4.468239923015937E-002  0.829974436941464       0.272960207938699     
  7.738275776393530E-002 -0.259262640569090       1.158383375582450E-002
  0.333705951998122      -0.399181264350383      -0.305704334751276     
  0.153661340193188       0.524235315380034      -0.188296417919069     
 -0.327042172608560      -0.163342227580963      -8.428100865398110E-002
  4.440449293970606E-002  0.377282184706230      -0.658776184186485     
 -0.185196266643620      -5.846845639935339E-002  0.346647454212878     
  0.318681377244717      -0.155562459301456       0.206634079036234     
  0.320673225530947      -0.116237552866549      -0.256112626526549     
 -0.126663407032747       0.129557196492539       9.047799278090038E-002
  0.351960254882762       1.197859283026734E-002 -0.277619146978987     
 -5.914713772394441E-002 -0.546765536206212       0.687025445995802     
 -4.491124060865005E-002  0.197516463970403      -0.238207797537377     
  0.151448896520516      -0.278817581576977       0.593235349051201     
 -0.250508125817401       7.133093496881415E-002  0.412360396242825     
  2.935996179615795E-002 -0.456049629584220       0.182343079991029     
 -1.843916029852726E-002  0.242558740851389      -0.220934370273503     
  0.539951310752342       5.162297631163346E-002  0.254321405226367     
  2.697440699487701E-002  0.759620413721550      -0.268683836809042     
  3.153246194862894E-002  0.122278814966701       0.143683102026440     
  0.106835969687068       0.266650627011932      -0.184690842381390     
  0.303753147088121      -0.209502203976525       0.757102724481018     
 -0.101675859585526       2.520813894584058E-002  5.975912564040400E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.62466276098891       -4.73193065815142        10.2982614318564     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.25275210617040       -1.21978239238424       -1.58928227668709     
**************************************************
     Configuration num.    480
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.026709501938973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05705377002473       8.815012623206514E-002 -1.187810050686746E-002
  5.269951818342644E-002   8.12488949483437      -1.583443337386245E-002
 -3.628975357580878E-002 -4.148607769620235E-002   7.72059091141993     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08447119330523       0.553743496274868        7.51824220846039     
   3.18674996459653       0.353669022414818        7.48424249557989     
   7.32240304505332        4.45018053765086        7.56847205353126     
   6.90109912827569        8.01968613687785        3.59468817208525     
   3.18461126990397        4.49276392656088        7.49772384080977     
   2.75934468564724       6.325446777802572E-002   3.66567951579294     
   6.78313657244604        4.11513845158082        3.66952110820469     
   2.84397817062101        4.12239346925409        3.70943179178041     
  0.990586511677601        2.26054427912803        1.73557477324419     
   4.96834942667774        2.24851178185142        1.73371295313236     
   1.03897437729586        6.33540948894460        1.68389602593870     
   4.97362941744280        6.30568388179805        1.75499469139032     
   1.01167219833872        2.24627877288253        5.55036019726245     
   5.02713117388722        2.23207421241110        5.51192521693420     
  0.996333242469562        6.34246027193307        5.61570692097061     
   5.00905730665052        6.27696387206109        5.63193183948219     
   1.17258797548014        1.84928989031825        7.50724164891533     
  0.588374406932739       5.088697936810851E-002   2.00902751187469     
   7.13706371890327        2.67557925880396        1.36718239555400     
   4.52298387823697        2.48919254319439        7.52183566599694     
   5.28683359335067       0.276109304547581        1.41737343962605     
   2.90314533037445        1.90249049438022        2.06849547924337     
  0.501566526613215        6.49977139760271        7.54464466613321     
   1.37852339322216        4.43638997138647        1.28242794268006     
   6.84726840401011        5.99738126752512        2.00743369252142     
   5.16195283771862        5.84684246677238        7.53213571698809     
   4.68830029858118        4.16774800756156        2.04534539787247     
   3.08884972695298        6.67515062377907        1.49288691045191     
  0.801279264219094        2.80366236381345        3.58745214124270     
  0.635131513608906       0.319536850409654        5.24896167834542     
   6.87689356429139        2.70490853126252        5.80722722643401     
   5.51099043372920        1.94331553886415        3.59686059348871     
   5.31594286886411       0.125387364341316        5.92156890636363     
   3.11059123564505        1.82348639179172        5.26737245083485     
   1.30017307119186        6.07957011091915        3.64926330528104     
   1.34336059326164        4.06291790046366        5.94420473508353     
   7.16609592608232        5.99834486729481        5.26186743656706     
   4.73814604076252        6.67835726754429        3.71321716720676     
   4.63623807067982        4.40516622419208        5.17141818109692     
   2.89308335549385        6.61198754652499        5.93047450904076     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.663952259674     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.448196273097373      -0.383270204628886      -4.234870811519349E-003
 -0.168442580336006       0.224774285817186       0.376301606014583     
 -0.451944894305370       0.275048436004928      -0.459133554914112     
  0.108361204524043       4.658817399938465E-003  0.262921968875627     
 -0.355405952364341      -0.585776611368242       0.324241228594787     
 -2.040757295145812E-002 -0.245242535718642      -0.254456653019573     
  0.140526139295450       0.550258469824016      -0.294314743755143     
 -0.263338887983075       0.368471927951846      -0.838307870126319     
  0.346772757023691      -5.418858958820211E-002 -0.438963308538798     
  0.132106861964691       6.551914972648537E-003 -0.144952649890983     
 -0.254119756729832      -0.547891652720671       0.226442529732650     
  0.144127538263965      -3.356729927333321E-002 -0.111617634577116     
 -0.433857799476891      -0.583095685746967       0.252324210173216     
 -0.478689853163276       1.541124407275889E-002  0.528151249869241     
 -0.625460631442456      -0.483500616006429      -0.221165086422400     
  0.382793826794719       0.523741903209386      -0.533197054549562     
  2.122642433211924E-002 -0.488147833107883       6.233013708830337E-002
 -2.676438130682771E-002  0.649949798703031       0.169460541683870     
  0.128149515883372      -0.292011246116659       0.160838089570462     
  0.391334618048582      -0.455011618434228      -0.337205287557143     
  0.120749733961261       0.746312541191230      -0.222001292772880     
 -0.468671472138317      -9.316226426584570E-002  2.497275639808343E-002
  7.506834942217500E-002  0.465020660136535      -0.606594235496347     
 -0.246063317028957       6.253159885093383E-002  0.534968172269856     
  0.427528413772382      -0.133778300586562       0.330188932211835     
  0.367001713410687       6.504859063627359E-002 -0.381440838074821     
 -0.194834091544396      -0.189252346817115       0.252669930321391     
  0.307893100847928       0.141279667602167      -0.391002406234545     
 -9.927649795286030E-002 -0.483720384773997       0.624720233983665     
 -7.326585192574067E-003  0.325950722162775      -0.143891404934118     
  0.148701611836985      -0.274610754807224       0.448914928742023     
 -0.266188851080521       0.171776403982059       0.333541602047908     
 -6.279384345852859E-002 -0.367807337174977       0.201067033148053     
  0.187610652141353       0.300230435759454      -0.205676205188532     
  0.462524568154107      -4.105639023972255E-002  0.167695118130987     
  0.110156126558724       0.799590133012670      -0.248197004314363     
 -0.205999994262134       5.128989834223139E-002  1.568257559605619E-002
  8.321362734409446E-002  0.249359378676413      -5.852822270367995E-002
  0.269119171872848      -0.350297718790595       0.559511184747788     
 -0.168892023143567       8.924881402159202E-002  3.632165751650801E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.28995010584923       -7.08250324425630        10.5481913954240     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6621289068241       -1.52138974414680      -0.987245466635646     
**************************************************
     Configuration num.    481
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.026709501938973E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05605154598513       8.053396383298475E-002 -1.832872557646265E-002
  5.268677206164942E-002   8.12792355179685      -8.890393590655618E-003
 -3.627409380929837E-002 -4.146817561018489E-002   7.71725931946708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07640693479771       0.544175527769422        7.51580836237407     
   3.18302145569130       0.342431613692371        7.48063329198744     
   7.31983467999417        4.44879354578785        7.55869775439469     
   6.90215834255988        8.02248538112713        3.59308517121513     
   3.18125694459554        4.48987703171959        7.49835495551347     
   2.75473726372493       6.063060612259371E-002   3.66329332807638     
   6.78651774650525        4.11057261597119        3.66527626720532     
   2.84049366603576        4.12344650306944        3.70479500948338     
  0.989969289750163        2.25562676767766        1.74647830673292     
   4.96152036767427        2.24831466157111        1.73213294395646     
   1.03713190030399        6.33875365802835        1.68454772538465     
   4.95788085175130        6.30476400877451        1.75899021317036     
   1.01031975684112        2.25123525630735        5.54648768269878     
   5.02130553721794        2.22827823298709        5.50310097985165     
  0.989336010152474        6.34606420837962        5.61831615550577     
   5.01487537299582        6.28514091174745        5.63102679862452     
   1.18664644464153        1.85428984485419        7.51340246221238     
  0.595656465933954       7.386887176585172E-002   2.02374391766266     
   7.12683725769507        2.65963846332891        1.35141630358589     
   4.50828522947471        2.46904298322723        7.50904423014383     
   5.28413452968245       0.259760406398085        1.41731374235890     
   2.91030104881597        1.89462211914051        2.05832656738115     
  0.503492282855532        6.51077430430201        7.53795739425130     
   1.36772243426783        4.43237255745485        1.27564721955716     
   6.84277154227884        5.99229050365291        1.99763977118390     
   5.15125842098115        5.82517639315122        7.53542202258258     
   4.69304037120545        4.19156598245942        2.02624248848712     
   3.08543910806854        6.65539606222994        1.50964846344406     
  0.801721539099101        2.79445207207984        3.60112527346013     
  0.628141394137521       0.320899000163054        5.23353762346970     
   6.87431384596104        2.69371197458259        5.82886996573175     
   5.50699672371433        1.94255110624248        3.60303771838257     
   5.33028749759688       0.101918272545590        5.91906678502307     
   3.09812588599300        1.82024684959139        5.25446445336064     
   1.31978554334516        6.08928203979564        3.65666962486341     
   1.33086402157735        4.08066454809479        5.92197368205805     
   7.18329073307110        5.99579025177233        5.27589892078938     
   4.75006517720793        6.69513083534908        3.70948012446116     
   4.64005025423394        4.41626888693031        5.19101079517886     
   2.89321955605356        6.61124958209911        5.93079496526032     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.682703507984     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.515514279026231      -0.279948466498835      -3.966040272772847E-002
 -0.209880350703139       0.276573721016508       0.356131891229563     
 -0.509341802684638       0.231126409896597      -0.428457778521437     
  7.835748795080660E-002 -1.192823243090472E-002  0.268983387009343     
 -0.346980708760382      -0.639581807232862       0.183413741929272     
 -1.651790941952807E-002 -0.257197320699325      -0.227294582357197     
  0.113797915508452       0.600950803216728      -0.240628383813961     
 -0.164958046268768       0.418355773896564      -0.698762402367015     
  0.306561649517126      -7.984384988976831E-002 -0.643696173574111     
  0.187316798489525       5.135229799864901E-003 -0.226557505620890     
 -0.322894948242048      -0.414644538009049       0.290479028568687     
  0.492238597232312      -8.605281729791806E-002 -0.129295331200534     
 -0.450405445947155      -0.627327525908441       0.418496824376768     
 -0.458878689722092       7.636008902508660E-003  0.713444225715751     
 -0.336111462633866      -0.451497167220055      -0.227062450899356     
  0.303849171826605       0.352705898993553      -0.437453705449935     
 -2.065993535772751E-002 -0.485925265958446      -3.739436586655795E-002
  1.631010402910217E-002  0.326480381479021       4.828541217662010E-002
  0.180224517438032      -0.263680149419530       0.296092053144119     
  0.400303723945777      -0.422022885950121      -0.322791511309357     
  7.260183307557277E-002  0.813472067105552      -0.221468657538900     
 -0.518720035393347      -6.927314782982584E-005  0.112499374761260     
  0.109165546735856       0.483259208832199      -0.385918957559846     
 -0.258312583238591       0.127896448774254       0.652113559758764     
  0.462442807985239      -0.102842007426333       0.410513606187183     
  0.391121292371589       0.226290491335040      -0.405661805327320     
 -0.251806098196181      -0.465171400790099       0.384659676611023     
  0.200302815194894       0.227007157857360      -0.470660824555610     
 -0.139630959708625      -0.386999265059109       0.425641097862176     
  3.333618320763269E-002  0.355221186977076      -5.204882450640717E-002
  9.686474890656799E-002 -0.266588110821508       0.269742845937045     
 -0.240219373391306       0.251523813409150       0.251778353723561     
 -0.144699302291978      -0.218480799673618       0.191405382331056     
  0.314038926028609       0.338885243782324      -0.168414117228089     
  0.339121855594843      -0.109495371562940       4.325804034279531E-002
  0.176331304699943       0.658412580604153      -0.165291734953963     
 -0.446314364687732      -3.125375008594102E-002 -0.155275159007017     
  5.651612836170539E-002  0.172607299559788      -2.064132478431786E-003
  0.198298333800352      -0.416853353568605       0.304097159466932     
 -0.204251464436492       0.138103074195672       5.754662521385749E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.07622813049060       -9.57167616593309        10.7033831178388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6995201803642       -1.80249307634551      -0.402968391947379     
**************************************************
     Configuration num.    482
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.024634671233100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05439753294332       5.264501840859846E-002 -5.006186095298503E-002
  5.262756333500790E-002   8.14542371587495       2.809510842107903E-002
 -3.622664702353149E-002 -4.141393492662074E-002   7.70716508660900     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05226679304082       0.503113632578324        7.50958261099856     
   3.16380433604824       0.298725453030716        7.48407582922024     
   7.29430488328313        4.45265573129442        7.50501269055869     
   6.91088689428829        8.05371548984074        3.59900760126156     
   3.15624107084552        4.46344145595955        7.50553062413025     
   2.73127521651075       4.543061847919239E-002   3.64651738413065     
   6.80451706728604        4.11023363961251        3.64749348272352     
   2.82188306763163        4.14559321089397        3.67493665465081     
   1.00328779232527        2.22782729158558        1.76329192272050     
   4.95123081643481        2.24789086859325        1.71808055107060     
   1.00353246843212        6.34970445359183        1.69979829205403     
   4.94246402346486        6.30434722443847        1.77372336186462     
  0.977076521643989        2.24849911315671        5.56496303784764     
   4.97334582456521        2.21695240015620        5.52514575189603     
  0.955693607030651        6.34421571991417        5.63065673983397     
   5.04975678072902        6.32691415044021        5.61876901400043     
   1.25156306396701        1.79057424554467        7.52046887484472     
  0.639247025464027       0.155931638094952        2.09670525733451     
   7.12600898962179        2.57718941686182        1.36235291704202     
   4.51856932136039        2.33367168527447        7.43221963871908     
   5.28722745316656       0.326637082740581        1.39170790109047     
   2.87643736665207        1.88510766218463        2.05450596657507     
  0.545760315387751        6.66179588349658        7.51034704731317     
   1.27711751605747        4.44491682167236        1.39661114121925     
   6.89581326049750        5.96713559944719        2.04034526783483     
   5.18219604397219        5.80894180192516        7.51055772237765     
   4.64201236788334        4.20573609502461        2.03210078307479     
   3.08066640780513        6.63021979417472        1.48107208142729     
  0.763169911436530        2.71846885392719        3.68241789962949     
  0.609152648115824       0.389999750313386        5.16586771494304     
   6.88716550055402        2.58291268175299        5.96687939888136     
   5.45453930732493        2.01465590354787        3.65081974048807     
   5.34916917352860       8.294084285095529E-003   5.94104945265721     
   3.10915400869675        1.88366918850245        5.17175079813677     
   1.45743748808686        6.12702539113096        3.66696059951764     
   1.29847534090206        4.23558345243692        5.80925401861451     
   7.12792274611550        5.98249206310163        5.27295283741265     
   4.79882879963835        6.80733305265572        3.70315361759255     
   4.68000781291461        4.40495880515587        5.28658198781354     
   2.85295370195003        6.64582365045759        5.96200826712884     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.754358391998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.556734554564376       0.302185263510733      -0.283310375590829     
 -0.299933415192425       0.181413538523717       6.819362033096728E-002
 -0.577916307923872      -0.161119812542137      -0.159265992630751     
 -9.500914367868236E-002  0.564057857293180       0.380982720486237     
 -1.782833419387828E-002 -0.376056552346204      -0.327193099357697     
  9.046872403991008E-002  0.269760472148737       9.359174167401843E-002
  3.248889577913398E-002  0.120415123930044       9.042353996505800E-002
  2.459115781346023E-002 -0.162550005059085       0.137264742565291     
 -0.319416980836690       5.871939326061362E-004 -0.375098729397429     
  0.211476003922161      -5.388236602815996E-003 -5.151794682548691E-003
 -0.113999648431043       0.395586931632699       0.646047047732076     
   1.05155127367602      -2.308706585690854E-003 -0.276061964417820     
 -7.401590900671742E-002  9.096099241618624E-003  0.331122882478622     
  0.339584677838606       0.127567235903977       0.375298029682220     
  0.331876532326205      -3.551479042968917E-002 -0.445898275910184     
 -0.328786506039917      -0.731143410106742      -0.145742526950737     
 -0.186315169781724       0.267539435521363      -0.159280078679145     
 -5.372710678263891E-002 -0.817188413956150      -0.357359239090252     
  0.187373619787391       0.316554122859861       9.771995481917413E-002
 -8.172572639621775E-002  0.553801581813555       0.603387546621476     
 -0.107624054376039       1.978408643384028E-002  0.198331154344465     
  4.577191843063622E-002  0.273671496249641       1.701091802170589E-002
 -0.116223474348388      -0.331337957435710       0.456262498595490     
  0.145838796161920      -7.743975858152650E-002 -0.203329541009547     
 -8.846779338949573E-002  0.195615284644603       5.412112002996287E-002
  8.820434970494731E-002  0.144539386325380       0.489115844577838     
 -7.841052457826498E-003 -0.599020640839887      -2.888973958825062E-002
  0.213599231803730       9.478351418543997E-002 -0.314505942335833     
 -6.526470391895503E-002  0.160326935141416      -0.526300328453641     
  8.979337828752700E-002 -0.494791460773941       0.217777425856594     
 -0.117504525120836       0.160447656687735      -0.175504979286281     
  0.162072255364779      -5.211258218196280E-002 -0.285166851895741     
 -0.271222454792668       0.578741560336806      -7.337332122711772E-002
 -0.133279840806901       0.139606038979018       0.138400345959919     
 -0.519727566918255      -4.450958563022960E-002 -3.734678621102727E-002
  0.120381404063335      -0.689457647460195       0.798827045783825     
  0.169607030338977      -1.412278685821294E-002 -0.334080622395763     
 -0.218499275054342      -0.340608657730836      -0.255620491142786     
 -0.158533390054607       0.100960388878463      -0.359767949936061     
  0.129504460421703      -5.360777441752617E-002 -6.258690302760114E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.59942966677931       -15.0823031336355        11.0518524533427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8501678557109       -4.14261061505396       0.435962692762347     
**************************************************
     Configuration num.    483
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.024634671233100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05513190298614       4.912421299798750E-002 -5.558301698374231E-002
  5.261054859676446E-002   8.14824232048762       3.565495832862681E-002
 -3.622576939032531E-002 -4.141293162525444E-002   7.70697837145438     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05150718178990       0.497166809850570        7.50964074351520     
   3.15996974140871       0.293415760672549        7.48901044724963     
   7.28781784878588        4.45490971371241        7.49493169166863     
   6.91278427582280        8.06363091177748        3.60250342506340     
   3.15178903711447        4.45631377314019        7.50758800537962     
   2.72759439692705       4.404005737659050E-002   3.64360686220838     
   6.80840613747322        4.11243093787190        3.64635535722406     
   2.81842048531078        4.15089868816482        3.67043061215187     
   1.00339151234749        2.22412399276954        1.76046332883863     
   4.95404831584039        2.24577790489773        1.71548178936918     
  0.994771467793707        6.35531007351267        1.70735276346066     
   4.95681826061171        6.30475464644900        1.77438120393262     
  0.969936035509553        2.24812890878372        5.57544573518572     
   4.96645839404475        2.21813412637162        5.53943721873465     
  0.952958806114125        6.34114872628306        5.63026996545705     
   5.05563767523097        6.32549350388442        5.61831561293889     
   1.25905055382186        1.78042811942911        7.51027216930396     
  0.646490870497480       0.141891585703316        2.09675648788669     
   7.13492674881654        2.57183309860237        1.37587734159759     
   4.52660811921716        2.32541577523141        7.43210731022021     
   5.28929803743542       0.353177727746425        1.39123667657772     
   2.86368919649199        1.89459183530082        2.05687133243673     
  0.557489724755447        6.68641563550286        7.52062468975940     
   1.26159284044845        4.44711401225909        1.42866920907127     
   6.91140759644364        5.96882764904564        2.06065122774307     
   5.19756761400834        5.82110697376345        7.51462000705259     
   4.62263817353973        4.18331213582915        2.04462547506983     
   3.08411610878175        6.63749746482208        1.45489374334902     
  0.745917391260356        2.71207724982453        3.68009387916299     
  0.612255262309152       0.392610534989054        5.16330371544341     
   6.88545810646185        2.56081925002641        5.98754139087324     
   5.44790270450450        2.03308060787014        3.65818408669803     
   5.33719161071817       1.618739963516686E-002   5.94350509459254     
   3.11144797804554        1.90386855482921        5.16094496349470     
   1.46754910957049        6.13041966590959        3.66510478374153     
   1.29588224630179        4.24376880635826        5.81188873437604     
   7.10383333389661        5.97812740338394        5.25261349514891     
   4.80078735935560        6.82120311730699        3.70375752672756     
   4.68654419435806        4.40260075849617        5.29190277253559     
   2.84349209374799        6.65401809449744        5.97052068094777     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.742185666713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.513571918525675       0.355384544588275      -0.322989112364069     
 -0.287535625025371       0.148534778598245      -8.945935879868253E-003
 -0.505365907613049      -0.252039286092649      -4.651432131826753E-002
 -0.134681131297418       0.667306700869484       0.411347282470000     
  1.071494629695896E-002 -0.268257621981427      -0.269761657752252     
  0.143196053428049       0.386822391383908       0.141019720233332     
  1.064177709750559E-002 -3.168419891222321E-002  5.674304369419035E-002
  1.727277169252867E-002 -0.340066445979568       0.178258531796047     
 -0.405280729042181       6.703543081235673E-002 -0.281756484086626     
  0.158134331700113       0.104572181816523       0.149052784388721     
  1.970714988587551E-002  0.307214645368508       0.646220864549193     
  0.802178502805425       1.585288899499873E-002 -0.245365632773988     
 -1.444184634359354E-002  1.451013838890534E-002  7.504658446567597E-002
  0.439187523200176       0.104522848126674       8.425596476342712E-002
  0.267475424639334       7.013696284147819E-002 -0.372641337969729     
 -0.437948561971501      -0.555098331930894      -0.118760438054859     
 -0.234054886530736       0.368110802898489      -3.115773154386319E-002
 -0.103668032347172      -0.668229145745866      -0.341197173556936     
  0.102632928917942       0.350999644699164      -6.905973230753867E-002
 -0.192504671882335       0.689412770804963       0.730482507846176     
 -7.979276712484444E-002 -0.239887893729138       0.245645414076331     
  0.186373453383130       0.195213918338335      -7.822875418671736E-003
 -0.222607531559992      -0.507080315339448       0.302097459228366     
  0.221244515165725      -6.789902581915094E-002 -0.449474927237740     
 -0.243287706584162       0.235017615917997      -9.756611974784900E-002
  6.064780886628954E-002  2.707880287107575E-002  0.537016803110569     
  0.117645763983616      -0.335383169141355      -0.201649113472393     
  0.313495961133019      -2.626861034673128E-002 -0.128099858661617     
  2.504142485042464E-002  0.153616341648441      -0.324843307557199     
  5.990187689239197E-002 -0.561425867266785       0.201585211260795     
 -7.428522797784845E-002  0.282203142365787      -0.184533476797461     
  0.214199221927229      -0.174251266578419      -0.312778907909428     
 -0.246677718279667       0.410082523919916      -0.125151482896896     
 -0.242636845391208       8.408665709952455E-002  0.180002382345865     
 -0.555768074010939      -1.289698670352336E-002  3.215683078870142E-002
  4.592900498358946E-002 -0.717167376028536       0.865196523397573     
  0.508660139234117       6.531560111100961E-002 -0.155535699744160     
 -0.252506770594529      -0.397249921766635      -0.320860425730035     
 -0.188972603671947       0.183856984210878      -0.287521715609755     
  0.207473204564625      -0.157187892123337      -0.140719770225953     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.29701790792402       -14.9344366627647        10.1832395322886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.29920328706449       -4.94684210440211       3.624251929152605E-002
**************************************************
     Configuration num.    484
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.024634671233100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05518684339480       4.569068641776756E-002 -5.992731174983106E-002
  5.258905354087414E-002   8.15043294478488       4.330329293711582E-002
 -3.622454301242291E-002 -4.141152964248716E-002   7.70671746138595     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05124410207161       0.492091387168698        7.51016865684202     
   3.15587589869533       0.288094556418832        7.49404223944413     
   7.27977432489927        4.45665964832671        7.48622476541501     
   6.91391951495997        8.07451899099200        3.60711613486241     
   3.14688520503178        4.44871299440203        7.51031283993394     
   2.72443131869427       4.448014365810724E-002   3.64150592781921     
   6.81199541965988        4.11413388952332        3.64633628893632     
   2.81428474979047        4.15536350050964        3.66667698924052     
   1.00125128523431        2.22014572710347        1.75651567032455     
   4.95719424793165        2.24346259304875        1.71371713617134     
  0.987017486892745        6.36182110761351        1.71758836366693     
   4.97467511555425        6.30480295457407        1.77452372798061     
  0.963748242262178        2.24856862747451        5.58635990537617     
   4.96108095895597        2.21980201424692        5.55458522484352     
  0.951844770415697        6.33838499302581        5.62833195414482     
   5.05946640462460        6.32210388677883        5.61758061782698     
   1.26533664993993        1.77469940527676        7.49842822931635     
  0.651803350466754       0.119719607656428        2.09251514638956     
   7.14588442442840        2.57219669803317        1.38972232875133     
   4.52967509790016        2.32815765485971        7.43978440044146     
   5.28969714008884       0.375258119019531        1.39359941432465     
   2.85348179763755        1.90612105601144        2.05760760826307     
  0.565436780448982        6.70321525940105        7.53477226341514     
   1.25008916268026        4.44865506545082        1.45310165296267     
   6.92299001166473        5.97355956099425        2.07942087841692     
   5.21470029526515        5.83453739805769        7.52670233977580     
   4.60482832014914        4.15601556627936        2.05475984976213     
   3.09288969132596        6.64468888255534        1.42621656490564     
  0.729350480661465        2.70739032501403        3.67606361671470     
  0.617407906384375       0.386828683276037        5.16348070622048     
   6.87944181128951        2.54169003985970        6.00486270879217     
   5.44542860411207        2.04943618808262        3.66575982130498     
   5.31976103729648       3.040632529788559E-002   5.94350621167924     
   3.10911743935794        1.92652923522437        5.15307109939679     
   1.46807801956493        6.13396303698813        3.66592088449648     
   1.29361555090163        4.24034093691321        5.82563318091943     
   7.08568419978730        5.97353110222166        5.23171696468593     
   4.79875667845402        6.82940879874177        3.70150623115491     
   4.68930896968942        4.40369668430233        5.29505099964287     
   2.83680832285377        6.65985136049402        5.97633057605668     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.740219423533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.456098701890913       0.361198907285033      -0.361984237461740     
 -0.258595643077133       0.147522428287482      -8.954763463889533E-002
 -0.413064446484875      -0.309649091413457       7.910582501771143E-002
 -0.181830123191056       0.717627280422436       0.443671946808693     
  2.211712351969929E-002 -0.174601546724914      -0.185495780698589     
  0.202486011721421       0.484346591715048       0.180312695015396     
 -2.472154566859164E-002 -0.152051499461192      -6.068413678843248E-003
  1.487828720576534E-002 -0.490300020173031       0.198275833051887     
 -0.407436795332683       0.155588930745506      -0.189244764337635     
  9.425752448820418E-002  0.225097381666064       0.309511555964315     
  0.147863955542130       9.886888093482771E-002  0.578280415628188     
  0.524041414107128       3.685399904863670E-002 -0.207194693916719     
  3.567656196626139E-002 -4.740240695903894E-002 -0.185278398399642     
  0.453048890355070       8.150475453380422E-002 -0.168554727808005     
  0.211648849791985       0.154067755997300      -0.234675821967539     
 -0.529125275171370      -0.322175907758324      -5.130350113823878E-002
 -0.290330540767848       0.406362087784355       0.120565746304340     
 -0.144090078081510      -0.377957013012703      -0.293444851215507     
 -2.565116524889379E-002  0.321914115384545      -0.230505839232362     
 -0.257477547635857       0.739051903767565       0.734699473728889     
 -1.240853780154856E-002 -0.477681486922341       0.242879317380879     
  0.256946209418761       8.099247242351566E-002 -6.515453808960226E-003
 -0.302739880696506      -0.624640686812748       8.472796058389516E-002
  0.269579535950165      -2.498492533129338E-002 -0.606444652120786     
 -0.359403788489610       0.244197307013525      -0.204265861138188     
  5.478468161448283E-002 -6.641913640953014E-002  0.443694641453027     
  0.226212837577708      -1.398259396097983E-002 -0.315686034699250     
  0.351928399926687      -0.149021237264091       8.746362075468939E-002
  0.108886015086557       0.114839909508401      -9.699399958358917E-002
  2.647992015252066E-002 -0.521572258669627       0.181130379346127     
 -1.994028982207382E-003  0.369441820086996      -0.182148761254405     
  0.241014703285303      -0.285365517170595      -0.313099158883552     
 -0.197631629884851       0.191284992060918      -0.157855248939548     
 -0.278285743610791       2.923855089089137E-002  0.202544007715300     
 -0.516481324888433      -1.300800699064182E-002  8.289936542775815E-002
 -3.772050072945060E-002 -0.631860733139022       0.839159253582477     
  0.741878260944073       0.145839346831774       2.667191711179818E-002
 -0.257082414799194      -0.428642612001274      -0.345041559555546     
 -0.184493913888728       0.220810861386198      -0.200865268520377     
  0.256336623855755      -0.242108057520097      -0.207741163286809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.00654244591502       -14.0811895393555        9.89406244960137     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.66032277010831       -6.05646592640377      -4.029528691901912E-002
**************************************************
     Configuration num.    485
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.024634671233100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04577746845817       2.607351163567518E-002 -9.531493981239317E-002
  5.233960587620149E-002   8.14814803065483       9.359671948552767E-002
 -3.627285823709687E-002 -4.146676311658666E-002   7.71699645332460     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06018837950465       0.463908756050145        7.50112065427476     
   3.11275258679295       0.259862850426934        7.53320475345517     
   7.20553988450693        4.44936055152409        7.45841110043734     
   6.84375607841007       2.353813060913659E-002   3.56301768006781     
   3.10923321047893        4.38642037704175        7.53833340237960     
   2.72025106808541       7.861370295075228E-002   3.64538905596708     
   6.82310355300856        4.11393364899805        3.64165402896785     
   2.79207104980646        4.14654374643873        3.64456858456704     
  0.961958884004648        2.23174327748808        1.73755131646218     
   4.97275806289863        2.25265856023758        1.75911156572700     
  0.963265074519865        6.32340406236127        1.81560063498447     
   5.07866826057583        6.30923639797891        1.76606798377966     
  0.940482152550516        2.21938199346499        5.63475398616739     
   4.94220674816979        2.24698105135035        5.62384121555044     
  0.978651172539964        6.32275145460549        5.64353849503191     
   5.01245954830038        6.29583207135063        5.61989041644610     
   1.20672792895517        1.83497055711796        7.54508912001149     
  0.605708060956827       9.619145025782626E-002   2.01920902347435     
   7.12904752975434        2.62333467194240        1.33665783281522     
   4.45334530980003        2.50749874879801        7.57683210735600     
   5.36453329771432       0.335527625988819        1.43695862630618     
   2.83011441448670        1.89231048910878        2.09108753889101     
  0.488782857175243        6.55320115097987        7.57685619484160     
   1.30068443166050        4.46541265816702        1.40438072307952     
   6.89689251186614        6.01403779199934        2.12504658322707     
   5.35091919066147        5.86297795608365        7.57003544818592     
   4.59645797551293        4.15610133659941        2.03270973778007     
   3.21235953589427        6.60485624597353        1.39119400633350     
  0.706648179806177        2.68053322331984        3.73890619418216     
  0.654558463121666       0.298499397705755        5.24098803447971     
   6.82625536485656        2.52374544021876        6.01838438255387     
   5.50149056061284        2.02545756289569        3.67176462699913     
   5.14513645970301       7.229766372319439E-002   5.90961921046992     
   3.05029599851945        2.05004548457434        5.19909325969751     
   1.36329386673404        6.07951399512779        3.72411838846596     
   1.19811527492147        4.07529533456814        6.11027211589691     
   7.18794012143221        6.00868476316021        5.18790543831285     
   4.71789141004264        6.71587741962951        3.65736279991380     
   4.67505554265887        4.44056036604675        5.28633518868729     
   2.87752878445118        6.59317911123611        5.93806680610374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.720272705403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.153944008937549      -0.308034020138939      -0.394632053134709     
  2.390572264796494E-002  3.800418802811720E-002 -0.301199521234338     
  0.246206460430546      -0.254582906622236       0.239393665012637     
 -0.197748577653745      -0.359641148379321       0.319821805161526     
 -6.791416501538142E-002  0.722904661713080       5.719418953955531E-002
  0.389496683247696      -6.080326472590911E-002  0.374341275993505     
 -0.205950703662562       0.367483196451737       8.366616844092868E-002
  0.492134435531504      -0.265312170254758       0.309027875018637     
 -0.102434783372412       0.415900019471442       0.370644672436436     
 -1.406271145674351E-002  0.164015867723361      -7.963687326262932E-002
 -1.374180427733566E-002  0.129289161286804      -0.819550507338815     
 -0.847557073421211      -4.643886669406899E-002 -0.230838356086222     
  9.503700360164900E-002 -2.319316962487379E-002  0.194587593820857     
 -9.102949032560076E-002  9.353620975841385E-002 -0.333158428162925     
  1.594350939462829E-002 -0.110284834413746       0.510277333511890     
 -0.186918308023007       0.374937263670855       3.930453096472310E-003
  7.946676114201405E-002 -0.658564854547792       2.354963991019008E-002
  0.105482878633943      -0.101751781094277       0.181036112212240     
 -4.569009058077261E-003 -0.133041609177497       0.242388113094570     
  0.331128135234773      -0.899856522666621      -0.366186369000938     
 -0.234267920995199       0.373868987149610      -0.166267459964208     
  0.118642062346047      -1.651016585281282E-002 -4.375422118557607E-002
  0.223589230517441       0.302720869452395       0.304610732132300     
 -5.903722356413251E-003 -0.361151052685861       0.599114630586453     
  0.583070933381497      -0.210480504511650       7.085328105616623E-002
 -0.505607358650508       0.250618357459231      -0.353915391426529     
  0.266585660794172      -0.209435533740754       0.370532570342905     
 -0.647549155883729       0.309337338159720       9.004944015490478E-002
 -1.171318854763713E-002  8.287942745417315E-002 -0.550302503380145     
  7.704658524714035E-002  0.349020558559881      -1.739795861569122E-002
  3.129286615219382E-002 -0.175397607649383      -0.332961858867922     
 -0.275464092943708       3.420325112262337E-002 -5.232849814173236E-002
  0.277831959142239       0.136042908414834       6.788385837523597E-002
  0.229653789950436      -0.333412414927054       8.798033500511259E-003
  0.338377904462643      -2.132737899065004E-002 -0.238510608240161     
  1.926782076816864E-002  0.603874774900576      -0.775453813877875     
 -0.808588268298056      -3.228321803130014E-002  5.125015592916693E-003
  0.124341618524442       0.252667287658184       0.465055854288980     
  0.134672578609136      -0.538958172026661      -0.152428695980267     
 -0.132517141430520       0.102013340852598       0.307772996003021     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.92796490999828       -16.0825155521100        7.27583861197593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.15933721925597       -13.5526387370222        2.59697610506562     
**************************************************
     Configuration num.    486
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.024634671233100E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04473053928130       2.290310357119613E-002 -0.101245089886534     
  5.229681198283525E-002   8.14509653803485       9.853267478833433E-002
 -3.628581000907453E-002 -4.148156945075764E-002   7.71975192348265     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06257080824244       0.459761372159515        7.49708696333366     
   3.10709500119931       0.256033642883091        7.53703254634093     
   7.19598512368658        4.44541469630328        7.45743435240363     
   6.83860316969968       3.822603672563842E-002   3.56523264280782     
   3.10507512125204        4.38064867040935        7.54285208961823     
   2.72245328115204       8.632944323348986E-002   3.64825872937074     
   6.82290965242587        4.11208423451139        3.63914874234057     
   2.79139986999963        4.14032022730239        3.64270624823670     
  0.957382856621841        2.24155606953206        1.74148533088800     
   4.97354593600441        2.25471823287301        1.77093875333724     
  0.964926212091635        6.30704604862366        1.81695120209882     
   5.07717424433785        6.30722138728110        1.76080637753548     
  0.939852976440054        2.21372662126832        5.63730130898828     
   4.93967705234654        2.25112580508349        5.62638167113201     
  0.986551208932533        6.31665540638965        5.65368021643744     
   5.00155964874195        6.29675765568038        5.61994284586783     
   1.19343459530045        1.81856333937314        7.56509501280367     
  0.594137306479807       0.122357750931944        2.01560679009030     
   7.11299496273991        2.62314350989079        1.32037738355848     
   4.44733516217809        2.50238503007075        7.57543648431205     
   5.37358243362846       0.327298451213824        1.43295021685307     
   2.82870848798039        1.87655444257172        2.09802509432241     
  0.477748897092203        6.52546802324231        7.57956845224713     
   1.31419060084583        4.45639942651374        1.40317139573262     
   6.91170873228763        6.00738487954230        2.12737640305965     
   5.36030474737120        5.86319329116082        7.54442264146482     
   4.61300295253093        4.17769946324558        2.03951096075545     
   3.20855685989567        6.59803847588532        1.40611284865960     
  0.711975380182829        2.67969182631894        3.74340285320960     
  0.662005301404612       0.306411033815651        5.25454532991001     
   6.81622288708407        2.52278339552579        6.00163808410104     
   5.50558963746641        2.01225796844138        3.66331677876068     
   5.12790175346870       6.449466480906992E-002   5.90741522753049     
   3.05398461861915        2.04835072649575        5.21362809189069     
   1.35852886793756        6.06090981055101        3.73250163419884     
   1.17744874277358        4.06801402690116        6.12515115130441     
   7.18884295243983        6.01748175791935        5.19251317790542     
   4.70736583633820        6.70064205802718        3.66801328479134     
   4.67463349103884        4.42279645281895        5.28191391269295     
   2.88170185074423        6.57666107591192        5.93578853776425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.676263626920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118060893287698      -0.346483219043526      -0.354786457376222     
  6.188213549331553E-002  9.270510587134893E-002 -0.317253456596094     
  0.230920399006244      -0.300713983651815       0.143954725405762     
 -7.095707113449258E-002 -0.576771032936035       0.268719383748197     
 -2.390448976520245E-002  0.711905324397100      -7.205879719487897E-002
  0.330992740407476      -0.197616517465048       0.396161989504902     
 -0.202123124360184       0.502644459730418       0.196177332620133     
  0.549697672208855      -0.154747503047551       0.396405510220825     
 -0.161943303718043       0.278253762429717       0.352139861587696     
 -2.113609719661690E-002  0.118277761369374      -0.388973635448363     
 -8.923949883789659E-002  0.478847890012793      -0.679931665006594     
 -0.574771170658206      -7.016391298446728E-002 -0.112946680713833     
  8.595369074460102E-002  7.137419459735217E-002  0.361836868873540     
 -0.105690821588998       6.173104086995060E-002 -0.334831530687526     
 -0.199677571183300      -0.156575011964301       0.376615607664939     
 -8.681383400319163E-002  0.147630049387693      -9.782493769898269E-002
  0.130870849324089      -0.582174650104981      -0.190570760030862     
  0.157970546588119      -0.491135340780691       0.208047493211190     
  0.148094415660948      -0.121707326034905       0.366260377046150     
  0.330295944105280      -0.883634633124388      -0.150272722356830     
 -0.317932135405252       0.402470855403493      -0.123986738084143     
  0.163939561250515       0.140691024922541      -9.704956109942042E-002
  0.349215717244529       0.455431750602979       0.422142211213161     
 -4.427595627076103E-002 -0.429396816785211       0.663063853700084     
  0.281142311106054      -0.162239524603009      -2.112433724016256E-002
 -0.668794877860428       0.309364079313316      -1.766189833485135E-002
  0.206389371950474      -0.441205407464651       0.314515134273014     
 -0.622511328494746       0.335430803330064      -2.073740823527254E-002
 -6.092749159752462E-002  9.725154429518035E-002 -0.619797015941662     
  8.181135470876789E-002  0.230780692272203      -6.034865050894422E-002
  0.122602038457551      -0.229215902524800      -0.276314220076423     
 -0.368272143125934       0.142029172045863       1.183995439030686E-002
  0.305033154273502       0.291164153133978       7.371927363486351E-002
  0.126922162726734      -0.332264476148268      -6.176687705384402E-002
  0.370113008278954       5.598406022369838E-002 -0.323129587615153     
  0.146376605830035       0.562865171459483      -0.797601023072485     
 -0.797695596624181      -5.691065008925763E-002 -5.969930556387862E-002
  0.174431082933663       0.330788753308172       0.317235988596963     
  0.132698796774995      -0.416021476482648      -0.141652086960364     
 -0.172454151201384       0.135348150108429       0.428773915722174     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.69590404472817       -16.5577210771746        6.95802860870404     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.41935103548954       -14.2634692872724        2.28822514900479     
**************************************************
     Configuration num.    487
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.035024792262121E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95488665582085       0.212681145254090       4.872606057550855E-002
  5.289353303028602E-002   8.11975183792553      -6.455117397487070E-002
 -3.677386724600624E-002 -4.203951152831109E-002   7.82358537231228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96296855904898       0.683755905057598        7.70480213059099     
   2.99892283922031       0.410400817126548        7.79396557026518     
   7.07796898162123        4.67025905699304        7.68912477253772     
   6.67755615745798        8.24236195744933        3.82150560072827     
   2.98233294567513        4.55121738821822        7.64478754339499     
   2.59102129771429       0.224525660632802        3.78840662525899     
   6.57421745389425        4.30165798023337        3.71504877728119     
   2.69402545762027        4.26218755885373        3.72346699112145     
  0.810374711104000        2.33658388311228        1.83389422434703     
   4.76421244887509        2.41409626257078        1.78230562445329     
  0.915861401191614        6.39156475416702        1.77595629777809     
   4.87669047183601        6.49687481761005        1.77947270766710     
  0.809020754144186        2.28702327652788        5.68749010670516     
   4.79055138757637        2.42558364241184        5.72144270540960     
  0.906411981674901        6.36581275403642        5.70540420250194     
   4.86606005752942        6.46456208236035        5.68993464796895     
   1.05926504907871        1.89909214622994        7.71512189820287     
  0.577074155494222       0.187448770119132        2.19657428145879     
   6.90309480313048        2.85861131390034        1.56067426462925     
   4.44970911468124        2.48257890842160        7.65671630261347     
   5.06340236637360       0.487297548268232        1.43109032445719     
   2.75400035217066        1.99739019512352        2.08005747072298     
  0.458438702127789        6.63044474765694        7.64387777905435     
   1.22575897980652        4.48416848327482        1.40278043661635     
   6.77831543735172        6.19591474065590        2.17698717082508     
   5.05681335054935        5.97726613599157        7.69996424905113     
   4.57147062508214        4.32076425688129        2.17592276685178     
   2.98387366703535        6.66453962382450        1.47614645793668     
  0.625138443097591        2.72207371021349        3.71810785580381     
  0.568217997474728       0.378097572736140        5.33853618823991     
   6.71907657631359        2.78779284194249        6.11446844701799     
   5.29693530295359        2.13424580386953        3.85241829092336     
   5.18569607393080       0.248542599441210        6.10001576924392     
   2.93250007594264        2.11501674783928        5.39478334977048     
   1.38592081507322        6.21251241671302        3.73937291694520     
   1.13775515336048        4.15281901454695        6.00187029888345     
   7.00612941850664        6.15310761988787        5.30910265539397     
   4.55204100303961        6.89214352599719        3.71310962864963     
   4.45686763739828        4.58137708967312        5.30923563410901     
   2.73810757584329        6.68787339552038        6.12940382108064     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.699240927068     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.448191692809500       0.350150240790511       0.265076494146678     
 -4.777687691092256E-002  0.234886881627300      -0.490746533551923     
 -6.932474100342124E-002 -0.516410550346742      -5.892051733236370E-002
  0.360125632635112       0.402893950816201      -0.474872776205981     
  0.191237077227990      -0.156353501670836      -0.188716184138395     
  5.736946105664677E-002  0.348414442361580       3.363198360723576E-002
  9.389505540411759E-002 -0.153838376767436       0.343402359589515     
 -3.129304880644240E-002 -0.489978557450268       8.153400954321463E-002
  0.738424025883391      -0.326181988909880      -0.441977399071088     
  0.875579148635089      -0.365984286666729       0.746048582738834     
 -0.170216831922068       0.244093994205885       0.120801512709122     
 -1.056397053123027E-004 -0.273952744966803       0.196352397436760     
  0.414742967825077       0.157021709272680       0.129824846798705     
  0.623258049545022      -0.279605939625775       0.225773866531552     
 -0.191060550053946      -0.140472191448603      -0.308875023072185     
 -0.298444014434657      -0.132050646213325       0.284072103694287     
 -0.148077585940560      -0.214114453479568      -2.612728546384860E-002
 -0.238958177970491      -0.362838172222531      -0.242578590910730     
 -9.122018143367130E-002  4.227629970073261E-003 -0.313889130697278     
 -0.496327469206843       0.859162388983087      -0.247716820325391     
  0.350463063114405       0.130464518355638       0.444841116989146     
 -0.282393931636752       0.170306672525460       0.335158050734616     
 -0.173537479922859      -0.168502197899703      -0.304864384300052     
 -0.194668111848598       0.138833879612437       0.266645869333144     
 -0.167101144694847       0.128079384849175      -0.180127882324752     
  0.195222104778424      -3.893886217076566E-002 -0.414088507017297     
 -0.358866857958846      -0.289043047370083      -0.341072729691193     
  4.959658931154487E-003  0.310547136691320      -0.270353139024206     
  7.126070472505552E-002  0.258493052543966      -2.378030509220813E-002
 -0.241067491298350       6.177715803218347E-002  0.318594499451671     
 -0.220761125467684       3.392863308156478E-002  5.201214766775390E-002
 -0.312454024338929       3.074068530178018E-002 -0.505802888322403     
 -0.160744599062145      -0.493024234017567      -0.214925926437244     
 -0.241863909347509      -0.348687588005976      -0.251821284224901     
 -0.226634892049125      -0.150275278223313       0.306776250409047     
  0.144034500893772       0.759821200895128       0.339151766475704     
 -0.403504823852706       0.252131669614273       0.304061108708792     
  0.371414333652661       3.987925180562130E-002  0.216759434164879     
  0.436804126276609      -8.274556194376770E-002  0.347879776939306     
  0.334767501191923       2.273575141763843E-002 -9.007829564600631E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.3921018674828       -14.4628184829191      -0.454129366117195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2384487663931       -3.65366717449683       -5.07316835952482     
**************************************************
     Configuration num.    488
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.035024792262121E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95202615171031       0.213234055701194       4.743192580586299E-002
  5.289639939532598E-002   8.12620433592408      -5.620772361713690E-002
 -3.675666505561079E-002 -4.201984615897809E-002   7.81992563198026     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96387057671009       0.693843729461894        7.70273118371827     
   2.99672362413399       0.415408947182425        7.79374110183746     
   7.07988123018233        4.67803340360945        7.68931797164798     
   6.66941145160235        8.24854008845121        3.82549707647292     
   2.97826263345321        4.54727626062022        7.64858157370128     
   2.58057958804638       0.219489595546245        3.79101088832832     
   6.56710899384432        4.30883886933937        3.71475122442589     
   2.69468720829946        4.26033704986470        3.71635868055429     
  0.816285751371894        2.32775732624989        1.82499718371072     
   4.76302055581040        2.42193308347891        1.78744202963131     
  0.918236770461141        6.39896836623622        1.77591446016056     
   4.87614357189191        6.51455700220472        1.78750163984393     
  0.808859941269233        2.30049457224744        5.70256820341902     
   4.79699525704252        2.43577981756064        5.72213244140378     
  0.916552626029980        6.36779843079908        5.71116591245244     
   4.85733183930234        6.46854667377902        5.69545212437560     
   1.04823372457636        1.89750189916248        7.71441689661188     
  0.576171662061882       0.206094105641264        2.18779034140991     
   6.87500130935032        2.86308666848817        1.55067149891057     
   4.43421393123792        2.47047017794512        7.64670153703526     
   5.07298881601296       0.472975665512340        1.42485896391779     
   2.73173043626720        2.00512520801015        2.07639618784189     
  0.464821907099782        6.63542790117894        7.67154178736331     
   1.23125305985947        4.46746896661028        1.42287411669541     
   6.78541861731825        6.19458672089032        2.15180574421797     
   5.05373948396188        5.99426933200003        7.68078567248322     
   4.58148380070998        4.33870349898435        2.18617897096762     
   2.96352078385912        6.63772814966353        1.46445767326773     
  0.615790102340058        2.74473500336607        3.72411162768453     
  0.569176369721268       0.378169026003863        5.33308543865730     
   6.72259527873755        2.78766617696018        6.11915750411921     
   5.30588873346206        2.15624959341237        3.87070445851197     
   5.17675557173512       0.242508209685381        6.08803180536821     
   2.92139915392121        2.10895340551677        5.40360383643609     
   1.37985314620197        6.22719842355475        3.74191378754559     
   1.13421991312735        4.15689761362117        6.01490449686071     
   7.00574848339978        6.17386528488253        5.31285771593853     
   4.55268185467277        6.90786886541948        3.75113637039558     
   4.47291422724045        4.56430697371964        5.29993455825997     
   2.73195811051489        6.68913076830665        6.12470572996105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.646719987883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.529244531684694       0.212228688983692       0.167610404187848     
 -3.745650778604016E-002  0.121431977702732      -0.641742655331647     
 -0.165791527455485      -0.429005749395368      -2.580598528453012E-002
  0.431288278681305       0.415969397652877      -0.340820597447389     
  0.234502632310689      -7.883775691674777E-002 -0.208795181513504     
  2.240009352028691E-002  0.438537702147182       0.173993679098076     
  0.216173556844841      -6.715083056323626E-002  0.385736209204552     
 -0.141207820747129      -0.426094928733736       0.177689881985889     
  0.200553769964794      -5.256550034267507E-002 -0.121250760328955     
  0.905396287315857      -0.405679886673861       0.669103805360655     
 -0.210136187790005       0.157386092182854       0.271345589153078     
 -6.760246651115681E-002 -0.451764549947687       4.985499839120377E-003
  0.413207522507705      -9.082210738267008E-002 -0.167587001440129     
  0.391086305320938      -0.380798605600854       0.282239529985300     
 -0.518791396931381      -8.289146744013912E-002 -0.287050168224842     
 -0.193783355254430      -0.178553887386295       0.321409936195320     
 -5.659008491887533E-002 -0.204095650368324      -1.109900110366142E-002
 -0.228947066725046      -0.497367896772055      -0.220602466352302     
  0.241276331852696      -7.923982708592203E-002 -0.278345514070093     
 -0.465630189997301       0.903067525222351      -4.628639600122150E-002
  0.170496621215200       0.277510333216550       0.594541498866270     
  0.136366195202326       0.122180822086098       0.352791268757728     
 -0.162999439717595      -0.166724692772571      -0.541787193260333     
 -0.223487019507167       0.268784725738687       0.171616535339057     
 -0.285102626094848       0.205076600184239      -2.715084666290409E-002
  0.152852121340774      -0.124696621400270      -0.247421013429896     
 -0.462770147921765      -0.379419193935774      -0.449062322426042     
  0.341247282550739       0.465333679923527      -0.112814465380109     
  0.165084391182101       0.144088879055888      -0.187341255472450     
 -0.237001008616309       0.162056376073916       0.368112451347018     
 -0.230779281598920       4.931906274942319E-002  0.114234449152882     
 -0.355320542130505      -0.120051639328585      -0.759693759895191     
 -0.120467971049541      -0.375634090401339      -0.118341771956132     
 -0.119730237861163      -0.311071716463024      -0.307864504167723     
 -0.158697862157789      -0.223171076482561       0.171518008216614     
  0.179159746222748       0.854671275888168       0.369335946716405     
 -0.307733923358921       0.182334639846293       0.302491746011318     
  0.338887119229919      -1.595179873465265E-002 -0.174701292346932     
  0.308764287971462       0.110941303189500       0.393327485878196     
  0.453708745929030       4.072934135498625E-002 -1.545747497328462E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.1550317193071       -17.5738313049546       2.948817145550910E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.77951445470448       -4.67426620812358       -4.97154439939053     
**************************************************
     Configuration num.    489
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.035024792262121E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94966263618289       0.213431272966631       4.691680600863263E-002
  5.289495057807204E-002   8.13191630643922      -4.796742887942645E-002
 -3.673651616850903E-002 -4.199681215589917E-002   7.81563898632182     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96424338423879       0.703297044439920        7.70107209902724     
   2.99453015143523       0.420323454754736        7.79241633518789     
   7.08198981735739        4.68471661753180        7.68958434427699     
   6.66235865975480        8.25460068682893        3.82938793199119     
   2.97541180758718        4.54331126024789        7.65054067020781     
   2.57074862304023       0.214206533871481        3.79361894092081     
   6.55993297412590        4.31558570586104        3.71570745514970     
   2.69565950102765        4.25744956237644        3.70954945988522     
  0.822350394330943        2.31843469962947        1.81472248814997     
   4.76428119833635        2.42754378503379        1.79527436063286     
  0.919704484598888        6.40645963799377        1.77744490557905     
   4.87557230958511        6.52899408265918        1.79605188036191     
  0.810814281678139        2.31425722670191        5.71614356881813     
   4.80648920715988        2.44448100739019        5.72411228696162     
  0.925106650993385        6.36844492117019        5.71519011552504     
   4.84814013601065        6.47084209875012        5.70190755793236     
   1.03588500944064        1.89337465507223        7.71285703133810     
  0.571508571930615       0.217975757325558        2.17573030546715     
   6.84877079939977        2.86571264586359        1.53536932359549     
   4.41171455272293        2.47108007864105        7.63481140445504     
   5.08650649951992       0.462748924730727        1.42720454607840     
   2.71469622494892        2.01561154595231        2.07788045354928     
  0.468037708178899        6.63863896947325        7.69080407876750     
   1.23379978198078        4.45240948807849        1.44340069709168     
   6.78974235542868        6.19491968939265        2.12869046018958     
   5.05464242476689        6.00896596338811        7.65859729478359     
   4.58318410065104        4.35283867657785        2.19314866180229     
   2.94466246242511        6.61674611713273        1.44955665185217     
  0.609023764620817        2.76746213939674        3.72847993060437     
  0.567526652368363       0.381216105785793        5.33249309816686     
   6.72500915204140        2.78707877679619        6.12504740304861     
   5.30996853085996        2.17626389941432        3.88078837476831     
   5.16626919068422       0.229431206167217        6.07526240774218     
   2.90801678253609        2.09865001812629        5.40884875630819     
   1.37146831850744        6.23940023703507        3.74571491758580     
   1.13400300380703        4.17280237312350        6.03159648945035     
   7.00257217367913        6.19653787263715        5.32124260147588     
   4.55730626196931        6.92208739384948        3.78725011242556     
   4.49361217150499        4.55029201227277        5.29892756712174     
   2.73133011016297        6.68788765368582        6.12010507702277     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.571915897708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.604548501220954       3.367970142477378E-002  5.798909202010146E-002
 -3.989977172193876E-003  1.347132533194645E-002 -0.790296091704626     
 -0.262698946828514      -0.328800521483787      -8.205694177453760E-003
  0.478243189027362       0.419592419029654      -0.203404796276077     
  0.278425957479190       1.318035081244232E-002 -0.212927101433205     
  1.917629273358093E-002  0.504749962896963       0.308028487497559     
  0.330653849098621       2.792498690583884E-002  0.409218175072951     
 -0.222274187224029      -0.373156765537936       0.283609012039758     
 -0.262946149784495       0.234444524393436       0.186334210980011     
  0.893256761876324      -0.401055807290115       0.545487635212128     
 -0.259536020148279       3.116192766540259E-002  0.355169952412557     
 -0.125107839569620      -0.604944861773572      -0.204205194824896     
  0.404207065036312      -0.236128512258392      -0.422066244612874     
  9.889168559645595E-002 -0.480230022354166       0.285221530689952     
 -0.788966712815927      -2.603774161065552E-002 -0.243030833974916     
 -7.480866719305751E-002 -0.223232111408460       0.353624735542429     
  6.722173865242591E-002 -0.181989624902320       1.644625901873909E-002
 -0.192586732013033      -0.546438562129623      -0.170984713953826     
  0.505176763720861      -0.144811583384148      -0.204343937345661     
 -0.391484709296202       0.835195769538384       0.177553765216171     
 -1.913015700937988E-002  0.394590425868566       0.661163170835145     
  0.477272201552812       3.784121144650371E-002  0.341212176554699     
 -0.136396657973327      -0.140610416876082      -0.672813962753408     
 -0.239932262098009       0.378366138580705       8.559119362181811E-002
 -0.330171329128664       0.238028092560345       0.132313662500494     
  9.678903352943789E-002 -0.191846811556452      -1.794292663076683E-002
 -0.497365195064537      -0.420773256831897      -0.508751407772493     
  0.591632891904639       0.607284432062523       5.778602882766374E-002
  0.216504160074936       3.848006845173015E-002 -0.308994498254186     
 -0.210338749620097       0.229306564072717       0.375621751082735     
 -0.210750365731243       5.199480605345433E-002  0.139458498416749     
 -0.356221876734380      -0.244700699185532      -0.901688341975008     
 -7.443327160831069E-002 -0.150999121765581       1.177074340166290E-002
  2.906248264444367E-002 -0.248182024271954      -0.342124039831265     
 -8.680590347350250E-002 -0.269578329843495       1.858050071277820E-002
  0.178605309593659       0.768433396982075       0.334182788215184     
 -0.206196549828844       8.362419104335828E-002  0.248490394814048     
  0.255650542979737      -7.007720590015684E-002 -0.545549419444252     
  0.146313409785700       0.251918328912068       0.350974285479550     
  0.506507117967605       8.728725444788890E-002  3.818104965880674E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2011790705264       -19.5965650174691        1.15683108332314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.69927115661934       -5.34541169304709       -5.05771379049622     
**************************************************
     Configuration num.    490
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.035024792262121E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94326512449432       0.196923544781429       3.039765313165439E-002
  5.285170020149515E-002   8.15712999358003      -3.693910284993052E-003
 -3.663902725873694E-002 -4.188536382443743E-002   7.79489836626898     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94684050902047       0.735565283709422        7.67933854198250     
   2.98921269406871       0.440408314140134        7.75767504156428     
   7.08486220165761        4.69735221857167        7.67714578417800     
   6.64363092307980        8.28300929082197        3.82602240348280     
   2.96964986049258        4.51982925041337        7.65949409516408     
   2.51726710000964       0.184853390364823        3.82350600841016     
   6.54138828459013        4.34841724361835        3.73151679055285     
   2.69357044542538        4.21579944301259        3.67535293560800     
  0.823190235427480        2.30715664574662        1.80131347731609     
   4.83197672462830        2.42017188985628        1.84769270265744     
  0.899521032928858        6.41878735895430        1.79910617279196     
   4.86202843443788        6.54274607734992        1.79274445467827     
  0.857405233985376        2.37888150115627        5.73656505792127     
   4.83682928936055        2.42353924048825        5.74089870538548     
  0.909372126089724        6.37118480413387        5.73421567314276     
   4.80682819158909        6.45957447170808        5.74586157393512     
   1.06018601649058        1.85844796638047        7.68954912468283     
  0.491282261380679       0.190546673429466        2.10043764640242     
   6.84162624088910        2.80657492765301        1.41523788208000     
   4.23842604524606        2.61517848667175        7.64879423128053     
   5.12991338376944       0.488161967339958        1.57361251084084     
   2.82801136444639        2.03854175809709        2.16277673178523     
  0.477017766679008        6.63772599058128        7.64162019582403     
   1.18941741900518        4.45487589943850        1.54165583338733     
   6.75918205761942        6.22888928866206        2.09404198131589     
   5.08357164133275        6.01531828030261        7.58844543766880     
   4.48311367835845        4.34351551641431        2.10585844939493     
   2.97295091488916        6.72778999105230        1.43165740501326     
  0.631959926126437        2.85331186228988        3.72411782591847     
  0.499691310688060       0.455058165042947        5.40799826788840     
   6.74815865186448        2.78503381361665        6.13957068468797     
   5.25911814852159        2.20196366012997        3.76780806350206     
   5.08778120651668       0.238143576002935        6.05326846294975     
   2.86923442851758        2.01011664001096        5.34249918160493     
   1.30844148035862        6.21507374135614        3.75383847213711     
   1.17250624071970        4.33712764288897        6.16149490491365     
   6.95150405699037        6.30312937106497        5.37258740805642     
   4.60703008796767        6.93264666839507        3.79564067369678     
   4.62034540698505        4.55270248927870        5.34355429362262     
   2.81554464156499        6.69338312285233        6.08868171958137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.474388804847     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.306021145956886      -0.828512920985839      -0.171361854069916     
  0.199385067255604      -0.210559690643007      -0.658325066016398     
 -0.504633551936423       4.178616279380037E-002  2.158305294029675E-004
  0.113259791442549       0.209868640927348      -4.455414809490889E-002
  0.318793298642742       0.943972687741778       0.273121508965583     
  0.642225291757161       0.230994717531282      -5.145794822953161E-002
  0.316797391131590       0.401984638957613       0.223128524442256     
 -3.328441906215856E-003 -0.151868153466434       0.432452988915117     
  0.454305844414567       0.345227584789029       0.483910713730111     
 -0.240486083961976      -0.203050165466255      -0.356028540156142     
 -0.149010396642246       2.194675059599937E-002 -6.385712950798728E-002
  1.017024164475437E-002 -0.374111829422120      -0.232672917542990     
 -8.392241271144196E-002 -0.295969746136730      -0.408681554125826     
 -0.668642913730813      -0.334830861216346      -0.294552184220669     
 -0.171752451129815       0.438998994201749      -0.215624011353528     
  0.536745423795190       0.459846902477103      -0.563774827259254     
  0.226233820178420       0.265060422990799       0.248585475430278     
  0.232929329400571      -0.151815362998649       0.226670661997577     
  0.435099466366422       0.158872570370546       0.305547833501319     
  0.835983638448283      -0.662689432357324       4.195724032181579E-002
  4.744854468103151E-002  0.324054398544781      -0.397981678534724     
  -1.14048034564634      -0.130712814618880      -1.122687492436319E-002
 -0.102964866737603       0.161663486636999       0.291345653334760     
  2.476451257384724E-002  0.488157992427931      -0.300278601134281     
 -0.331855251513586      -0.205378699640626       0.313297530073682     
 -1.598667625584350E-002 -6.226937278321860E-002   1.04351123702313     
  0.318059369936587      -0.104680040442433       0.120723126528697     
  9.817910338923569E-002  0.224626153375808       0.323898324623605     
 -0.167794370783999      -0.209105330916335       7.490185344711496E-002
  0.225767823785557      -0.137134072616492      -0.216609983995025     
 -0.349387597584492       5.788822649135233E-002 -0.137632570128140     
  0.287240046667360       8.989422953233425E-002  0.528268888902036     
  3.599516689757340E-002  0.247381710579084       0.307413018548389     
  0.466084430497344       0.525592749019445       0.146803891234213     
  4.091204836119072E-002 -7.990090090256689E-003  0.108419873892742     
 -0.291395307984965      -0.967359180760187      -0.640057866555685     
 -1.916658400437649E-002 -0.470921326596286      -0.164965277046681     
 -0.181815731536637      -0.233758990180560      -0.270444282230385     
 -0.428666052025910      -0.200796209372350      -0.202731663383877     
 -0.690323250740088       0.273272435816667      -9.792595383106509E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2748777122921       -18.9677953668886        2.76689040369664     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60712924688209       -5.50243828004859       -6.07959472246769     
**************************************************
     Configuration num.    491
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.035024792262121E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94251628999997       0.191733624783028       2.692072289222735E-002
  5.285093831792027E-002   8.16023737093292       7.832695971144374E-004
 -3.662858019142081E-002 -4.187342084335793E-002   7.79267576831009     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94048892147773       0.732721367610489        7.67419775331779     
   2.99175592705540       0.440640172430750        7.74747792694832     
   7.08185358980042        4.69671856429983        7.67422446302592     
   6.64368491945446        8.28651290455852        3.82168751240034     
   2.97066144066825        4.51970377221117        7.66179654070723     
   2.51218456782138       0.180553964056786        3.82899944564828     
   6.54094114057189        4.35382122840220        3.73360468235567     
   2.69197488109372        4.20604338833114        3.67240624172641     
  0.821011645477309        2.31285383592080        1.80962484387372     
   4.84493865612920        2.41170095470501        1.85141709448870     
  0.891245894357357        6.41609392700262        1.80021108421852     
   4.86030355046392        6.53848491797287        1.78617128880347     
  0.864012091001032        2.38280781464878        5.73023104161321     
   4.83044818447433        2.41057863616902        5.73874205220612     
  0.898960137120745        6.37695314601661        5.73505496433802     
   4.80879128403114        6.45902328848339        5.74741210383695     
   1.08318696552347        1.86100646954413        7.69152525958647     
  0.485621536155638       0.179192027925560        2.09440772330106     
   6.85566807107000        2.79332822597241        1.40876533187742     
   4.23870480552821        2.62729182186805        7.66150103031264     
   5.13017609210270       0.507607463132761        1.59039585409103     
   2.83862970871964        2.02649522452809        2.18080021944212     
  0.479145198810520        6.64370921372641        7.62768167448735     
   1.17883365228091        4.47212576146766        1.53882010915589     
   6.74362464656946        6.23107406818332        2.11027627166731     
   5.08829859665357        6.00451095692785        7.61507788955183     
   4.47225803977477        4.33491968752282        2.08346976024436     
   2.99130516342430        6.77486791850023        1.44500577818668     
  0.633746504840373        2.85298227973294        3.72579724961505     
  0.490062191482239       0.459576833956843        5.41829342035208     
   6.75017583033971        2.78772700629616        6.13187975820987     
   5.25548665248751        2.20079610719577        3.75683068308903     
   5.07775516535390       0.263500293629256        6.06615197016159     
   2.87517930379118        2.01354019811046        5.33432552016731     
   1.29985656699354        6.19920762407407        3.75897675359410     
   1.17234083846034        4.33194312781422        6.16225614115103     
   6.94259543814729        6.30052178938526        5.37042797319015     
   4.60208119708859        6.91872946624764        3.77015618689857     
   4.62321232865342        4.55069710166405        5.34203433679834     
   2.81642032048511        6.70271061094130        6.07799125556815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.513253344587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.152079864541084      -0.735548116243282      -0.125921128667721     
  0.180379110092511      -0.144927227914880      -0.515080664870852     
 -0.481701588952780      -6.003639806362816E-002 -1.710051188424824E-003
  3.422150583776281E-002  0.176417518534265      -0.114189844635261     
  0.308109348710140       0.934910884361217       0.276951482359172     
  0.699193725935935       0.107596618943636      -0.227586212666337     
  0.262425542104426       0.375835916090612       0.207825728482105     
  0.125628113640420      -9.257056534874256E-002  0.419476516488872     
  0.662318299651068       0.159155262375974       0.316281219146621     
 -0.468358711966454      -5.129886172768555E-003 -0.459101568681429     
 -6.662368974207472E-002  0.174722330507326      -4.015999498859797E-002
  2.537201713110466E-002 -0.257277419931290      -4.592829559595056E-002
 -0.192696039656396      -0.325379947362596      -0.207314675416131     
 -0.532853485989456      -0.162791838455187      -0.264116249428248     
  1.745370500375819E-003  0.370909690414963      -0.290849673438098     
  0.480285813246194       0.457939006992354      -0.529353508213732     
  6.638361292619777E-002  0.315407219005304       0.161610870263269     
  0.202119686349500      -0.100758753874735       0.288757805141963     
  0.319696486186027       0.242023756421015       0.308319494773335     
  0.871869093324100      -0.760644031569498      -0.125988984167310     
  0.203901702430540       7.649541819576801E-002 -0.536643189613169     
  -1.29303522827070      -3.663092252154605E-002 -4.423401355267057E-002
 -0.146804673584466       0.137493194879471       0.410242319256778     
  8.926212130248072E-002  0.364367961263138      -0.279063465477754     
 -0.165704898239947      -0.246895556771592       0.216649555534448     
 -7.742257170477838E-002  7.646842141248106E-002  0.713386345241549     
  0.335712572986614      -7.601465338128832E-002  0.293518282281702     
 -0.183120788188544       6.467276354790487E-003  0.240576603063186     
 -0.208049476265430      -0.194393160812588       0.141560762958939     
  0.265463738321804      -0.125667206061823      -0.300389141157584     
 -0.399939682069700       3.066234381954950E-002 -0.122258606693728     
  0.367202549801335       0.121873952048386       0.708900632728171     
  4.680785771484090E-002 -5.197463855859324E-002  0.178984962378891     
  0.421082748535284       0.534218311771610       0.186276850122321     
  2.150275081786755E-002  6.561338798216393E-002  0.143620764706946     
 -0.288687741774384      -0.912795530330690      -0.662905402637862     
 -1.764732209468961E-002 -0.421391846980468      -0.136587326108941     
 -0.125337045418410      -0.134949335842748       1.824814482218584E-003
 -0.423146019779394      -0.156999147078876      -0.135895286061015     
 -0.751486294111904       0.244253564766226      -6.613565315508770E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.0043232961608       -18.1311123641444        2.20408968005184     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.06885735404636       -5.30308644014126       -5.89308847385125     
**************************************************
     Configuration num.    492
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044058246841259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94552957549203       0.158378288325487      -4.419657439635279E-003
  5.293710807174841E-002   8.18189726699423       1.238382722270409E-002
 -3.657651397855308E-002 -4.181389927744591E-002   7.78159875920642     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91167317656877       0.695939501924999        7.62885473006899     
   3.01849633153892       0.435281747539797        7.68171890400670     
   7.06274650357469        4.68022509056609        7.63992763718159     
   6.60734313377461       0.125435352093669        3.76137349752440     
   2.98775411266717        4.54058026899392        7.66760524056717     
   2.49909442660800       0.150609999581853        3.84646172727987     
   6.54800723703732        4.39495332166604        3.73893017608644     
   2.69698757069748        4.15275869967158        3.66358128912742     
  0.858475026365460        2.33734195970568        1.85689700722053     
   4.87449561422427        2.38543861311920        1.82811469659648     
  0.850539057883096        6.44409364392169        1.79791229867614     
   4.85358901116347        6.51514047972304        1.76485419197553     
  0.868516274582753        2.37087764538496        5.69836874382543     
   4.78906773655427        2.35248445811172        5.70822325573870     
  0.849300956005892        6.42408148561582        5.71384018026253     
   4.83718871424862        6.48686900656570        5.71403298568714     
   1.17981695595449        1.96484089335579        7.73321024172178     
  0.472336165265895       0.120175689390516        2.14773150151734     
   6.96050730740320        2.79951674012314        1.44883253831834     
   4.41179597689948        2.53860810932095        7.66121222976269     
   5.20805086965440       0.541747250094427        1.53223238523608     
   2.64955422296265        1.98166768330849        2.25321984959855     
  0.450220773788660        6.70619600455055        7.62396888528592     
   1.17271138363129        4.59465427499447        1.44514294703415     
   6.71584865157321        6.18554987756295        2.20346035854972     
   5.08081258698582        6.01391935672495        7.72435142733412     
   4.47757156334285        4.27641014797190        2.05969699626192     
   2.98599587115765        6.98183098167789        1.52052796740299     
  0.593583391100009        2.79789230741094        3.73864538426192     
  0.507948361599952       0.434812628980104        5.39542586121536     
   6.72782076414739        2.79036726666842        6.06630518013143     
   5.30784700970245        2.21088464072087        3.79589320692479     
   5.06369506392606       0.334196174561771        6.12669515837443     
   2.90134418249122        2.12016062409404        5.32921646623320     
   1.25382528964617        6.14548156935221        3.82323728379340     
   1.14506979556666        4.19653758735584        6.04351321241051     
   6.85347985272310        6.23507708237893        5.35249687436947     
   4.55863842104549        6.83742757774724        3.69131756516315     
   4.52301227122455        4.49045036815219        5.32520624214382     
   2.76214827401595        6.78742621345487        6.02400841325381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.557494249842     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.524205763386295       0.256558909245853       0.210208699884986     
 -0.285579083082190       0.166491438395129       5.257071070228092E-002
 -0.173094085338646      -0.716409649757779       2.582946670487214E-002
 -6.728175633350243E-002  0.204897232071848      -0.234954384556001     
  0.168501817397154      -8.649227934000919E-002 -0.472995764767158     
  0.572152029672534      -0.190513138170167      -0.670410057480898     
  0.292780822269622      -0.503874566151113       0.341156364159883     
 -7.551310546354995E-002  0.261824597155526       0.823830176780774     
 -0.557328272310030      -0.156012554597979      -0.312414581442576     
 -0.190837963509421       0.247745278464800       2.375625244214346E-002
  0.267574836153051       0.421974859140412       0.399268647653690     
 -0.294512203698805       0.363206094770089        1.20200642466742     
 -0.573199711194560      -0.610236088538821       0.253645463206800     
  0.642449673399626       0.881944809915181      -0.123590580700772     
  7.393972135987968E-002 -0.167296628709933       8.925471440587383E-002
 -0.539315466369763      -0.232306495584424      -6.983211543602708E-002
 -0.249268297332715      -0.139532672768036      -0.434636893443294     
 -0.172852621833398       0.222773413005396       0.210634181022641     
 -0.319732417466343       0.303665408683312      -0.123449427791844     
 -0.346516327615537       0.332277562210886      -0.157137681634148     
  8.083338648792605E-002 -0.506068924315675      -2.622788654804710E-002
   1.18616365037109       0.135320063527531      -7.304778056291159E-002
 -0.217723675483730      -0.161421359825843      -0.136046981824135     
  0.408606239806021      -0.333794583241840       2.229823986532511E-002
  0.141271320754719       8.560980515685142E-002 -0.474936714191327     
 -0.251555551477846       2.908210325066275E-002 -0.684245381461377     
 -9.299425408840956E-002  0.105234791280957       0.123576492074998     
 -0.192628550072657      -0.774975573707901      -9.941887953554415E-002
 -0.134324316963541       0.141052948980980      -8.579276739618490E-003
  3.468906985782486E-002  3.112829693934255E-002 -0.152146062878614     
 -0.216206515858617      -0.148069475744064       0.227278109775437     
 -0.224480303110282      -0.283690125264995      -0.118418496641812     
 -3.552611698256698E-002 -0.874965914023390      -0.656367832276731     
  0.112278066032136      -0.308235815862584      -1.131671271857560E-002
 -1.748973427955584E-002  0.143109954122262      -0.382871011671368     
  0.134806984797010        1.00627966310363       0.271446712708128     
  0.501144110992068       0.113996924772994       0.191503118421793     
  0.124042484619457       0.415757462505168       0.280035686711049     
 -1.086914011007468E-002  0.394288240246578       0.406026199468008     
 -1.595341004430222E-002 -8.623674197165673E-002  0.263120318973444     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8014594609992       -15.0052012302984        8.46543215228799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.69520980346048       -8.13212112464361       -3.67934741896332     
**************************************************
     Configuration num.    493
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044058246841259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94709343898470       0.152785828197175      -1.107893944852685E-002
  5.295449072422227E-002   8.18539996448329       1.352079911081186E-002
 -3.657354278088831E-002 -4.181050263445233E-002   7.78096664133756     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90955106045598       0.689012537147514        7.62134882449375     
   3.02422538877980       0.434746271373823        7.67094081965076     
   7.05953997377885        4.67449877807293        7.63327469017462     
   6.61089823586594       0.126906903629469        3.75015206830103     
   2.99297616020931        4.54386548681828        7.66718893171438     
   2.49853203444154       0.144024143738889        3.84749514648147     
   6.55063671310994        4.40158175802756        3.74169596960974     
   2.69934885197390        4.14421923553723        3.66605481212294     
  0.866723495851114        2.33766262912154        1.86205849827823     
   4.87400455815003        2.38543787694288        1.82063933863251     
  0.845608873345209        6.45679170125911        1.80112541242056     
   4.85032411288317        6.51475209646694        1.77505219718482     
  0.863010348544266        2.36153002199806        5.69692756302265     
   4.78645392802788        2.35081918924140        5.70168038575487     
  0.844972720695719        6.43208193933565        5.70868580730961     
   4.83984496762447        6.49093303531820        5.70493016140716     
   1.18197694489337        1.98800041349005        7.73426554622850     
  0.462423922933644       0.115333990752791        2.16927434574196     
   6.97594788349018        2.81827917980709        1.46070169157277     
   4.44469138996906        2.52263365469353        7.65368261865441     
   5.23399083024167       0.520902695732731        1.50546365618953     
   2.61844262820295        1.98393638298479        2.26000713641392     
  0.432979390291963        6.71412567469181        7.62876755909745     
   1.18908913930947        4.60302593681509        1.42477343050609     
   6.72623496093801        6.17636582057609        2.20272033377382     
   5.07144002131132        6.02403938250563        7.70511480136407     
   4.48434083427686        4.26973486300853        2.06970040113393     
   2.96713476836578        6.98598557178703        1.52896732676032     
  0.583626502523333        2.78751852359357        3.73946980931184     
  0.513826999219697       0.430213222305122        5.37986212072614     
   6.72039446968778        2.78548468967459        6.06776882207299     
   5.31671617931648        2.20481377842620        3.80160866373714     
   5.06630010818567       0.317893840609469        6.12049591798360     
   2.89899454575713        2.13758172545178        5.33254846838819     
   1.24860726103816        6.14455726339290        3.83297130370157     
   1.14343972355193        4.19830334141242        6.02327367258286     
   6.83811780649165        6.22764448796234        5.36077202639522     
   4.55324488095869        6.83718544862908        3.69965353202208     
   4.49091165134777        4.48239742269141        5.33453479933836     
   2.75912012421502        6.80050716636718        6.02733234050131     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.490512911063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.553071785611105       0.331795881940447       0.178301312795979     
 -0.327495353130763       0.146892906469572       7.781023646178149E-002
 -8.694730265736461E-002 -0.700962374136640       4.992745850729369E-002
 -7.075356026726118E-002  0.226544988238067      -0.142017659922743     
  8.485406772587764E-002 -0.134691870884935      -0.619903124193956     
  0.521105612958581      -0.145199577371648      -0.626862630101558     
  0.358596370774605      -0.672652449416950       0.345420848360230     
 -0.245269590300322       0.320714963627562       0.902816226515473     
  -1.15441462599457       8.393996647590286E-003 -0.427945538657139     
  6.388998018768721E-002  5.857026464992495E-003  9.177807977498886E-002
  0.347668414415805       0.123522551244648       0.328861270482183     
 -0.280438332030437       0.337098714815304       0.858848847487718     
 -0.522972108554659      -0.317924430995378       0.245409463365362     
  0.722752186153338       0.863469358742915      -6.480876538837477E-002
  1.421963772779316E-002 -0.253395154098977       0.311034714311192     
 -0.685254440749381      -0.301767902816038       8.109701009088560E-002
 -0.167179245316702      -0.312351138590863      -0.485032547588342     
 -0.124719026742706       0.303969119093632       9.562866377690259E-002
 -0.492391149720338       0.225614427539403      -0.190752832066737     
 -0.521273300172031       0.399622661445683       2.827157015583387E-002
 -0.148043216912471      -0.231032459293532       0.202665005126934     
   1.91342003404860      -2.067244213063276E-002 -6.454573610953252E-003
 -0.160324409683478      -0.132406224149750      -0.212279900526263     
  0.329400956257365      -0.199809176192544       0.153998826113373     
 -5.504995376456675E-002  0.134157989585547      -0.486470952460302     
 -0.267818313746383      -2.617193482146305E-003 -0.304459690832924     
 -0.105564759270966       0.150332807395524       9.098622109574864E-003
  3.821796106513667E-002 -0.714221287561967      -0.100539569952499     
 -0.118536874512835       0.194308330739085       4.004086655941517E-002
 -9.316766628229623E-003  2.153048128867803E-002 -5.339846029062781E-002
 -0.153326125057030      -0.156200912338135       0.172260634002936     
 -0.328364235908670      -0.281318340311025      -0.371687195491420     
 -8.380611516043562E-002 -0.788267002701920      -0.699821844959556     
  0.133200730702820      -0.484153857430489      -4.518211225132962E-002
  6.847985189406082E-004  0.125954132875108      -0.515944483927040     
  9.462334856818481E-002  0.958494847675150       0.344992879745626     
  0.669051613535341       0.130620936955558       9.723579058102912E-002
  0.161503880854668       0.388328794827508       0.147074887834355     
  0.156737724842732       0.520376472783272       0.344055876366275     
 -4.125072621946688E-002 -7.441677560029082E-002  0.244197613726713     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8527068130710       -17.7298826141876        8.28073970571413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.41157180391715       -9.21668215901851       -3.77460694017064     
**************************************************
     Configuration num.    494
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044058246841259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94819882690309       0.147592361483322      -1.765766548396226E-002
  5.296986533606252E-002   8.18806940532938       1.393137968511098E-002
 -3.657205157042291E-002 -4.180879789779509E-002   7.78064938853669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90816282687233       0.682428675344606        7.61456139469754     
   3.02997608914275       0.434475237558580        7.66052321914838     
   7.05598585082699        4.66726603252612        7.62617222555521     
   6.61324003368341       0.129072221809135        3.73892751933609     
   2.99850787745908        4.54681956655811        7.66572208896504     
   2.49879285597360       0.137720316652773        3.84753959096344     
   6.55339552152495        4.40745262801386        3.74478155566461     
   2.70176970614108        4.13547768238082        3.66991597770160     
  0.870026383830477        2.33750776086113        1.86558383214437     
   4.87378655243385        2.38590109623400        1.81382126914953     
  0.841953135609588        6.47030988237665        1.80481160417656     
   4.84554062121045        6.51507408076217        1.78855815417903     
  0.855497588816268        2.35080838858135        5.69539967555135     
   4.78573045511179        2.35268219800438        5.69534097207323     
  0.839850823421686        6.43905478763394        5.70447045630092     
   4.83925269677140        6.49217818843472        5.69461939329055     
   1.18117981502431        2.00744984732463        7.72834680366449     
  0.450477537181693       0.117088257594775        2.19058091617343     
   6.98145732057174        2.84053495288570        1.46882356222111     
   4.46810443794293        2.51237536878551        7.64785056094976     
   5.25820130618815       0.496485893256263        1.48249928730585     
   2.61429655926640        1.98417142801555        2.26609893018869     
  0.412553067170274        6.72011202719260        7.63033667030976     
   1.21057752508588        4.60551329507826        1.40744760373748     
   6.73521560900890        6.16856146257143        2.19469900454536     
   5.06128899674795        6.03351182749576        7.67928061560167     
   4.49029047563655        4.26570429623007        2.08075100840556     
   2.94958687709068        6.97929353489381        1.53574607279919     
  0.571249731301082        2.77788624848476        3.74259970981865     
  0.520027869117533       0.428466887002841        5.36177114264221     
   6.71344926833273        2.77749326637828        6.07172834095932     
   5.31999642512265        2.19350789929472        3.80028697562027     
   5.06861301036476       0.291884596910962        6.10574710028179     
   2.89635790011691        2.14882930741377        5.33431291505942     
   1.24304047240730        6.14586892004924        3.83793640520599     
   1.13996242124841        4.21381471377304        6.01195346358593     
   6.82528111144834        6.22179163521098        5.37080091275777     
   4.55167558146532        6.84334230296133        3.71334330121749     
   4.45754208210387        4.47919078327743        5.34791146859709     
   2.76005906312028        6.81329498944105        6.03382309967945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.478565978417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.525965424173408       0.349930891407067       0.101457581606078     
 -0.325352389022638       0.114669205454103       0.104103696385794     
 -1.006424066723250E-002 -0.620197006454459       6.970610321416026E-002
 -0.106231397505714       0.246354812311536      -9.592481418920733E-003
  1.390748364305291E-002 -0.149007114274746      -0.739721293129330     
  0.497162295076523      -7.142082788483485E-002 -0.566031211740074     
  0.394164310454431      -0.794756586230802       0.327446272096524     
 -0.389578283042827       0.361501568734217       0.940334855019178     
  -1.35439573256245       0.123635720712408      -0.488321773176053     
  0.229757452751556      -0.204847963675165       0.143401827490306     
  0.412790230662534      -0.202709731726692       0.216157680965604     
 -0.233299751734508       0.277507076527400       0.440357744894303     
 -0.421453198143430       9.297951935282087E-002  0.252633183379792     
  0.725211343971351       0.761623506900776      -2.539812844109395E-002
  3.556033586195305E-003 -0.335223315867670       0.487723664041857     
 -0.781399342243395      -0.335723408321057       0.269476595788993     
 -0.113189188442321      -0.469185309583666      -0.412437711655912     
 -1.916515475169593E-002  0.340027654265263      -6.917204601697333E-002
 -0.507888368015190       0.114997908770130      -0.212955932783070     
 -0.625118699910818       0.388214243329200       0.177416465085158     
 -0.361878505946560       3.840812577893871E-002  0.380415399712588     
   2.05992471634363      -9.525488637501009E-002 -2.835331969269103E-002
 -7.654209963721978E-002 -7.923005493421985E-002 -0.186325235251601     
  0.173979517887386      -1.556537404909528E-002  0.309685960302359     
 -0.221828849347908       0.148986918372150      -0.435526419264490     
 -0.272028129757714      -3.210827935958505E-002  8.529296342903728E-002
 -9.110869219305319E-002  0.198478243687695      -7.282152073711494E-002
  0.226954431517526      -0.593470940172695      -9.740363754285636E-002
 -7.432224172494903E-002  0.235217750390549       2.455971839880159E-002
 -5.356340551871817E-002 -1.837876545111185E-002  6.359763469116585E-002
 -0.116798150645581      -0.152791178973696       8.607607884519822E-002
 -0.369124809937046      -0.207746095926361      -0.520076383091441     
 -0.112022310708227      -0.626819465093341      -0.665353947998652     
  0.160769455097640      -0.607391078369273      -5.273426290880786E-002
  1.732013193494755E-002  0.104782641722007      -0.624361859842050     
  2.549571465750972E-002  0.706735679758885       0.337404053159132     
  0.804222650665941       0.113916211543770      -4.000664830092192E-002
  0.184560112711241       0.313489616915857       1.651475556382362E-002
  0.332541607591997       0.645994624758336       0.227493500106054     
 -0.153651294881871      -5.803076474576512E-002  0.192546306468146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4527785802748       -21.4777556371099        7.23581495206701     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.55884421334815       -10.1402597983334       -4.30441266795248     
**************************************************
     Configuration num.    495
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044058246841259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94945650261870       0.142384263390818      -2.458493042793232E-002
  5.298085132840284E-002   8.18983970922689       1.403435195963330E-002
 -3.657249497148262E-002 -4.180930478938223E-002   7.78074372145047     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90758153457694       0.675611449576848        7.60794859658154     
   3.03565141092858       0.434911530889069        7.65048713569201     
   7.05258837936259        4.65848912455275        7.61879263808839     
   6.61511124168867       0.132187243789115        3.72674790962601     
   3.00415744513614        4.54844077082888        7.66354713550123     
   2.50057981608240       0.131468340672970        3.84690853314476     
   6.55677696715280        4.41163515701523        3.74754905564458     
   2.70405591910070        4.12695452544817        3.67568217513622     
  0.868687161888410        2.33787690689384        1.86801103400615     
   4.87472983711630        2.38571605066457        1.80780649298371     
  0.840755408190700        6.48277763407052        1.80923374175090     
   4.83969018956259        6.51603331200772        1.80293486114095     
  0.845575194756043        2.34026672793947        5.69464579353501     
   4.78790746025019        2.35702401166500        5.68910476741736     
  0.834349926161204        6.44326829630854        5.70251033896074     
   4.83514377655827        6.49058121049197        5.68457752098571     
   1.17926214769449        2.02014918388850        7.71616428177127     
  0.438419017611330       0.125832146386642        2.21006618459381     
   6.97791725362501        2.86575955221705        1.47296320631736     
   4.48051745707328        2.50798191013144        7.64367511800951     
   5.27898413908164       0.473839023252973        1.46572173123072     
   2.64158123489586        1.98189135546209        2.27443499030346     
  0.392627140788028        6.72302180384774        7.62929890876571     
   1.23429211708107        4.60542347380617        1.39533157793901     
   6.74143271841236        6.16162006169143        2.18038743537534     
   5.05044768827812        6.04217816492542        7.65168138445826     
   4.49609765494760        4.26453753367356        2.09065243616387     
   2.93410988648023        6.96463335721284        1.53956331618652     
  0.557822309221243        2.77010727060874        3.74682846231356     
  0.525663449309160       0.428658664946534        5.34505615462864     
   6.70915600788137        2.76654893255969        6.07745157650776     
   5.31823458571506        2.17762832388659        3.79266878726862     
   5.07014590512557       0.259686756247623        6.08277961812718     
   2.89653456364107        2.15115293296007        5.33419332415946     
   1.23862827568112        6.14789597635701        3.83763573026627     
   1.13582528476310        4.23990893406111        6.00710239594714     
   6.81970865670783        6.21656609674932        5.38012179992252     
   4.55462875269356        6.85235493103966        3.72961650211798     
   4.42809786406587        4.48413290662052        5.36182094356348     
   2.76529198672747        6.82441655534728        6.04258526916713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.532627854889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450539148557052       0.298840866539754      -8.953114920285338E-004
 -0.286321663209347       6.017971046933139E-002  0.122743666005516     
  3.987446458333302E-002 -0.460565523325221       8.447468432603207E-002
 -0.172491377149075       0.235293076906256       0.156475961361172     
 -3.186980630747087E-002 -0.120999886751617      -0.813598151441885     
  0.504023631226488       1.293361878677430E-002 -0.493472909181971     
  0.398424183444708      -0.838069046210474       0.270643312669133     
 -0.473163775994687       0.384409491642257       0.922833406306407     
  -1.03910931427821       0.144651882385085      -0.473655487176321     
  0.272382193585146      -0.323845788809172       0.203309057037736     
  0.440337636124200      -0.472893893839212       8.902596522767849E-002
 -0.171238864581037       0.192239807592417       3.745266738162095E-002
 -0.260582750908241       0.499044619537849       0.245899139484816     
  0.656955752045536       0.604450094312297      -9.575686127936554E-003
  5.034097765091738E-002 -0.397864043732026       0.587422253002969     
 -0.785899386244812      -0.348541926307912       0.451716964452034     
 -0.106824483292950      -0.566501984386264      -0.210002085018508     
  0.128058165543782       0.321753845918767      -0.270045556565255     
 -0.346083716397308      -3.466432500201056E-002 -0.192705106209300     
 -0.643681519831859       0.323893660492432       0.251939552780039     
 -0.511766880852561       0.239368640739240       0.470098768531975     
   1.48340188565551      -4.352008980850732E-002 -0.183097269855101     
  5.891800066067915E-003 -1.026232364389579E-002 -6.721192777778599E-002
 -2.293163125731809E-002  0.124525633126372       0.453201137802942     
 -0.325237393858058       0.142032619632932      -0.340697952374682     
 -0.244239197594631      -6.854346118022725E-002  0.391995011969672     
 -6.389849089991875E-002  0.238062601361321      -0.114498455925796     
  0.373347436850623      -0.438119243766981      -8.218251036996255E-002
 -2.611041131896617E-003  0.252631018831639      -4.214191356992165E-002
 -9.522663074024486E-002 -7.957263426685375E-002  0.174387491086547     
 -0.114679754586489      -0.136395797798025      -1.251874678247641E-002
 -0.340422249376693      -7.387295322503923E-002 -0.544576778076845     
 -9.289226591406710E-002 -0.385617109245255      -0.534966947800873     
  0.157047023482423      -0.642446326930188      -3.115671997088017E-002
  2.495184907738759E-002  8.958733591294950E-002 -0.684611213127866     
 -4.324199205871053E-002  0.349824090624727       0.289112005384589     
  0.838927582564003       7.217935887954217E-002 -0.180718719394818     
  0.184538905055319       0.217715382158854      -0.111776723007675     
  0.484008282109073       0.687022274996906       8.791955859307543E-002
 -0.332103461934248      -4.305163815571496E-002  0.117968676511238     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2160060857164       -24.9536675042537        5.34797490217887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -3.733840985760722E-002  -10.5586450699219       -5.35333259152071     
**************************************************
     Configuration num.    496
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044058246841259E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95143113825105       0.134879722136106      -3.502371740468437E-002
  5.298489461046135E-002   8.19026156078234       1.375337699649875E-002
 -3.657775669998460E-002 -4.181531994396408E-002   7.78186314633679     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90857040179734       0.665749405715251        7.59820155074964     
   3.04334313211264       0.435921148681712        7.63722527642554     
   7.04757064765075        4.64280101553839        7.60787285263784     
   6.61830298606835       0.138084389686256        3.70867111373565     
   3.01222967270782        4.55025163114980        7.65996553450964     
   2.50435168191876       0.121875851408401        3.84511491331078     
   6.56266439868154        4.41346578772488        3.75137136300425     
   2.70641665382251        4.11368775156733        3.68650466985153     
  0.859885460028973        2.33925734787465        1.86919133872214     
   4.87870833962778        2.38197976575568        1.80159038656776     
  0.842413021072006        6.49730957094298        1.81670303717665     
   4.82969516156073        6.51660999363476        1.82387060588446     
  0.828167636609405        2.32770285155220        5.69422985458535     
   4.79718533119235        2.36739257492547        5.68110396757892     
  0.828326516727847        6.44411082732258        5.70322200719304     
   4.82254397886048        6.48174592566282        5.67421285631300     
   1.17462564394491        2.02247838491674        7.69671584225590     
  0.423430407664796       0.151795756880984        2.23002361760718     
   6.96058046501115        2.90110623235662        1.47391147467809     
   4.47863033052070        2.50745607895612        7.64195508245735     
   5.29672983662746       0.449244333856903        1.45327476936043     
   2.71841627843556        1.97720738981456        2.28332455031145     
  0.364675100126854        6.72720892284888        7.62247968605526     
   1.26963096316263        4.60533147731358        1.38941918832026     
   6.74393641193079        6.15326866736725        2.15000685086505     
   5.02904556113524        6.05274115391492        7.61585778808882     
   4.50517182728705        4.27018011069439        2.10572165563563     
   2.91573037529995        6.93204916060801        1.54458405443809     
  0.535596095218802        2.76390360516833        3.75364217004574     
  0.529027789732186       0.427533428663968        5.32777763235750     
   6.70487484102208        2.74254909284748        6.08192120873681     
   5.30589903358447        2.15268000861743        3.76963769288205     
   5.07424216127657       0.209553282595922        6.03453399265183     
   2.89585492079677        2.13664010372375        5.33185257673791     
   1.23181662305885        6.15449077676005        3.82444020935100     
   1.13023617899008        4.28746012355427        6.00964689982762     
   6.82336882510631        6.21250035798174        5.38956571796352     
   4.56626066759447        6.86575431441928        3.75495348430616     
   4.39520763852604        4.50538879604085        5.38572410001117     
   2.77382201162053        6.83608535184154        6.05492455469792     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.590488463138     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.276454890341483       0.119537143123726      -0.130760981575080     
 -0.199889828764732      -3.290746799357087E-002  0.161576062311988     
  5.943781956996588E-002 -0.100984282414847       0.118493615226246     
 -0.321318538807682       0.154156094252523       0.420434161373492     
 -6.032661829660805E-002 -4.976401953125264E-002 -0.798960449571695     
  0.571355245309468       0.144515097620375      -0.405584954650950     
  0.347368737645025      -0.735181467154764       0.100237304316208     
 -0.484765392963812       0.401050530918466       0.790118347204576     
 -0.270038444729201       0.107060783854759      -0.392918992424399     
  0.153395053010928      -0.300182397120986       0.273060860500706     
  0.394208585830910      -0.695460824593603      -0.111203365836915     
 -8.538891825247331E-002  3.997634576297336E-002 -0.433728857778178     
  2.504091908721887E-002  0.869258734869703       0.213984393669500     
  0.364141417791191       0.285510593532614      -4.499032128624136E-002
  0.117105295979128      -0.412849720439440       0.566872996519586     
 -0.600927277733051      -0.286212012088401       0.611314408729457     
 -0.166394386248261      -0.584606226915717       0.107970856608316     
  0.367517210743454       0.187372401497746      -0.560370008520369     
  2.136528160534104E-002 -0.254698643791531      -0.144969903177877     
 -0.534644941186890       0.208925978774301       0.219347595455384     
 -0.590513029118889       0.401109565004842       0.445660846517296     
  0.161313208351440       9.896132168806485E-002 -0.423991840614713     
  0.136668026719981       4.246516017210404E-002  0.223769486577880     
 -0.339327681259283       0.195077398252563       0.589464834874859     
 -0.353131812544729       0.101948524519111      -0.153729818384721     
 -0.125741034010973      -0.142029550044017       0.685529140098421     
 -2.900040728247358E-002  0.224306238220255      -0.131566357739171     
  0.518403292877781      -0.161489421617058      -7.814158321882481E-002
  0.144298088084602       0.248437484738146      -0.155339191947684     
 -0.123408488161454      -0.148141765349152       0.293864824267345     
 -0.115160353151295      -4.660107001500430E-002 -0.120621375188639     
 -0.206567320993177       0.163932378571688      -0.352057747762985     
 -2.337220343024714E-002  8.105058528518037E-002 -0.199127924121692     
  0.191870250554579      -0.531468926842768       3.732074547749670E-002
  2.603030786467487E-002  5.166805623846629E-002 -0.605415877714928     
 -0.129309085805738      -0.167781882716119       0.195330203676728     
  0.718052657572636      -4.517139718169872E-002 -0.347552419842719     
  0.132291650058767       7.023883983736666E-002 -0.314082767565151     
  0.615307684168502       0.511989306567313      -0.142056818260558     
 -0.598056877624027      -2.906873420420230E-002 -1.068524713030137E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9367788390357       -28.6261173632758        2.26663687047492     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.79952194445244       -10.1899197542336       -6.39629097392599     
**************************************************
     Configuration num.    497
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.041187543746582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95294508752666       0.129180583333838      -4.139958575361737E-002
  5.297945295974742E-002   8.18885025760888       1.296044533850905E-002
 -3.658332900699984E-002 -4.182169014874951E-002   7.78304864633804     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91012440740513       0.659304764946018        7.59198848617164     
   3.04733965436394       0.435841063203362        7.62958513696941     
   7.04370204321758        4.63058964648702        7.60180413749365     
   6.62011286682778       0.142689328663376        3.69820128349015     
   3.01802292579804        4.55022746000475        7.65637765077074     
   2.50819666656049       0.114767812002044        3.84322054931943     
   6.56682794238080        4.41105167726489        3.75466220233489     
   2.70657670746878        4.10512246570715        3.69457002527932     
  0.852210621348570        2.33983042486736        1.86844107355841     
   4.88250656503758        2.37669547114829        1.79939141596095     
  0.845426524763995        6.50269414337873        1.82031676446275     
   4.82326863225262        6.51483888295345        1.83563577681819     
  0.815742776842111        2.32346179343246        5.69507529846305     
   4.80576660662014        2.37391265061188        5.67746127617629     
  0.826033486837435        6.44140929359352        5.70636230758394     
   4.81141515287517        6.47237160579710        5.67029948055043     
   1.16764724662679        2.01286268977254        7.68673396306797     
  0.420886554586266       0.174737115267658        2.23453784677107     
   6.94695666625279        2.91960997569939        1.47215165661118     
   4.46628072766182        2.51160648415153        7.64287181368556     
   5.30004641899618       0.442371676874142        1.45452324716319     
   2.77598292597801        1.97528631878126        2.28238995533134     
  0.350508108642654        6.72931143878276        7.61861807154834     
   1.28775525498276        4.60574758026531        1.39511620023256     
   6.73912891476366        6.14687718157916        2.12597426759037     
   5.01097604488980        6.05697177987841        7.60182463892444     
   4.51076620019331        4.27822526817820        2.11318723368631     
   2.91043230013635        6.90719986527001        1.54590949166551     
  0.521382957918354        2.76278741846826        3.75766486024896     
  0.527697595701548       0.424319214269336        5.32404876467670     
   6.70230665460140        2.72215223923585        6.08313308759777     
   5.29407754442160        2.13887501318220        3.74985115662838     
   5.07753691104642       0.179456977565409        6.00048137252835     
   2.89580166734943        2.11345978769147        5.33149806243806     
   1.22593862496891        6.16029194998426        3.80680790831356     
   1.12656020562344        4.31696791012441        6.01637105345470     
   6.83310116613437        6.20820526344696        5.38918386773614     
   4.57674174537098        6.87516299435061        3.76934841028299     
   4.38336056384938        4.52628745988980        5.39823940219123     
   2.77234680631138        6.84125411147786        6.06222166052278     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.570111676549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173248711462029      -3.919171180895562E-002 -0.156890245820890     
 -0.160860276499868      -8.097652116585212E-002  0.206463693300709     
  4.506604772751140E-002  0.166789278381392       0.175738370576949     
 -0.379564788582128       6.639978180933503E-002  0.537390763430355     
 -9.832056760686211E-002  1.759853028315281E-002 -0.668195039300286     
  0.609914840378817       0.227895899881820      -0.378268778426188     
  0.300120099023591      -0.584859688678491      -7.964922779659896E-002
 -0.443795815664481       0.396234392638799       0.620159533469010     
  0.104288369166824       9.505230446364903E-002 -0.363900131651579     
  2.995543452599560E-002 -0.154320310302557       0.277077112389466     
  0.315462524343878      -0.727539520263148      -0.226944601452472     
 -4.238883864401450E-002 -6.099222499782352E-002 -0.636046076298559     
  0.213786048358821       0.908306414343685       0.183360108921860     
  8.380258928720244E-002  5.892767558746432E-002 -9.202693880448901E-002
  0.133754867673530      -0.360306930373010       0.448473974321188     
 -0.390030964735639      -0.167340721366160       0.652990377836309     
 -0.214324879671183      -0.524660881412708       0.233428190822235     
  0.462036531017756       5.595503790037645E-002 -0.678170550245851     
  0.213889731831802      -0.382007496738741      -0.120788071550923     
 -0.392599271273978       0.129258215406695       0.117950518046907     
 -0.554361092731571       0.421126747700923       0.337279142369314     
 -0.573769010886643       0.154280818730077      -0.482529088735064     
  0.198796875153790       4.386749620733982E-002  0.395358562262524     
 -0.489724144142476       0.150954405937041       0.592700309456031     
 -0.298221885376700       7.794346361444471E-002 -1.117209308191068E-002
 -1.055140828374934E-002 -0.183235449014091       0.765110986079180     
 -2.807878161224231E-002  0.156176839038192      -9.901715416459977E-002
  0.561350921978005       2.305999435250047E-002 -7.818829464862256E-002
  0.249516664665158       0.234008939385635      -0.174855485700174     
 -0.129176897421123      -0.155602096242129       0.326243010131698     
 -0.111561425693177       4.640666875932625E-002 -0.169194643054344     
 -8.636853794370483E-002  0.311085894960857      -9.121419752624321E-002
  3.336724333832282E-002  0.412774226961479       5.830673986065515E-002
  0.229315388261418      -0.352373116253805       8.089416021428103E-002
  3.441539723923472E-002  1.429067803611510E-002 -0.410818883675363     
 -0.154878064042908      -0.438726853999321       0.126428533056545     
  0.568066296540858      -0.121475144673619      -0.387642819663160     
  7.171732729997847E-002 -2.680353850071948E-002 -0.464941924741738     
  0.624728406039360       0.227859456362844      -0.274512801425705     
 -0.698822832893201      -4.615746180135909E-002 -8.815843697150649E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1336964044611       -28.8075407876441        1.09120019526701     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.37149276698879       -9.30527970993879       -6.11450907948262     
**************************************************
     Configuration num.    498
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.041187543746582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95418127839117       0.123183568727121      -4.818148084761565E-002
  5.297137726634913E-002   8.18698492635761       1.210176880011959E-002
 -3.659153118314110E-002 -4.183106679320361E-002   7.78479364707000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91218630525283       0.652702597267345        7.58522265523628     
   3.05030106875006       0.435443790883724        7.62308823537214     
   7.03882306997435        4.61846486336488        7.59604870346387     
   6.62169801832365       0.147332077571401        3.68893793643958     
   3.02322107245589        4.54902414902783        7.65202373981394     
   2.51282909814578       0.108071659000514        3.84069245914604     
   6.57032576733298        4.40688332485660        3.75801028459636     
   2.70561595680915        4.09653832090942        3.70335878636020     
  0.844508230698527        2.34028927929485        1.86646641769886     
   4.88519891889211        2.37020143083894        1.79841403105305     
  0.849293712464247        6.50412802055001        1.82266673231633     
   4.81651953684865        6.51210698004014        1.84504974536483     
  0.804473696624121        2.32358441627592        5.69557315474881     
   4.81551669147528        2.37957831285065        5.67387762773420     
  0.824075843443787        6.43599529597957        5.71214193342670     
   4.79851788277558        6.46224745658258        5.66870321200473     
   1.15658689614206        1.99536311957199        7.67952707636775     
  0.426323941918762       0.200308774349465        2.23061813859382     
   6.93605125542345        2.92993670417986        1.46597363501521     
   4.44839721907169        2.51650830848053        7.64272299511945     
   5.29657825917096       0.442484104162929        1.46114051570763     
   2.82482532388623        1.97484865487409        2.27586580020802     
  0.340680725283827        6.73079072166299        7.61707097165183     
   1.30018498938765        4.60687517107801        1.40811431833966     
   6.73041116798884        6.14235294153471        2.10070316924576     
   4.99270344064140        6.05932387344019        7.59982330215711     
   4.51434768237818        4.28903210141918        2.11997941573693     
   2.91177215152606        6.88303297236428        1.54766274750140     
  0.509199840150104        2.76545279917362        3.76034028371988     
  0.521401783594117       0.417025358087880        5.32473124485988     
   6.70078095107228        2.70261408075458        6.08105565554607     
   5.28112032603300        2.12927994487705        3.73044135422084     
   5.08207734589041       0.153339041617202        5.96640217317696     
   2.89681524434227        2.08192531509550        5.33333189805927     
   1.22047581988336        6.16593069546155        3.78611875819657     
   1.12261349245521        4.34074049686283        6.02558683312585     
   6.84570926405618        6.20298616299428        5.38210966299391     
   4.59030935840185        6.88459158711670        3.77862744944611     
   4.38071990507677        4.54923106484639        5.40799869993332     
   2.76420464067791        6.84447295669201        6.06671350104297     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.516486099623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.835179993124565E-002 -0.192400250441138      -0.129987389963770     
 -0.152321014309916      -0.120467964282719       0.266656502865514     
  1.904567100753091E-002  0.411483594675117       0.267588700754590     
 -0.380366510240327      -3.810309280555577E-002  0.581617305033349     
 -0.158026123080995       9.284361187143383E-002 -0.453050921992186     
  0.619650954585148       0.279580348999890      -0.377486576907977     
  0.250036397709714      -0.394817120458394      -0.292819703652839     
 -0.392518027890317       0.401396688560621       0.403758788624844     
  0.336129726774882       8.859405589851053E-002 -0.359218785410541     
 -8.024944621580267E-002  4.888219042584076E-002  0.237752451503330     
  0.222035251737837      -0.673811735326255      -0.319205864849938     
  2.134413803358386E-002 -0.152599067857612      -0.770910075970602     
  0.366556069072114       0.779127506945519       0.168708232241351     
 -0.212647399216302      -0.168284330181798      -0.122124951395171     
  0.129577764612745      -0.254209402102296       0.271204608265332     
 -0.140743808407763       2.342117758725407E-002  0.651375666156581     
 -0.236832636671794      -0.419890890886056       0.261114872678951     
  0.472223103455354      -0.110915780864452      -0.701144260288662     
  0.283768054537527      -0.464543307184282      -0.106062685247825     
 -0.221412189667177       6.592224427773241E-002  9.242928675806956E-003
 -0.473069167518517       0.399346621100478       0.185186320954771     
  -1.07223419258220       0.181056962322322      -0.466324837332942     
  0.239671829395650       1.438608049644826E-002  0.510821219922854     
 -0.567635036001446       5.158640787908245E-002  0.514371877811564     
 -0.203269712258709       4.769427677902232E-002  0.135138304190344     
  9.129328802061602E-002 -0.205604145018569       0.732194285803322     
 -3.626031087457763E-002  3.248849274860254E-002 -6.093495866729585E-002
  0.536231054217517       0.195684068126492      -9.543831917341883E-002
  0.343684468646715       0.209417099646834      -0.127178311446759     
 -0.107545960866962      -9.745806490764364E-002  0.327918599170738     
 -0.108398904870812       0.147827190629063      -0.197170168626664     
  3.741609578063847E-002  0.427979586743897       0.199647799939321     
  7.610684915630429E-002  0.708714075707984       0.311772856038911     
  0.255458157429331      -0.119449804150951       0.106813243496081     
  5.056162702091264E-002 -2.689766340712335E-002 -0.137670468926907     
 -0.148321656613114      -0.644534793532156       6.160654556281656E-002
  0.416994564316195      -0.193924734165049      -0.364397594175873     
 -1.466704611379871E-002 -0.114258472465952      -0.582022951208650     
  0.569743047406017      -0.143597183639861      -0.377506056072326     
 -0.724896851030950      -8.378912812727542E-002 -0.157828499882154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.48007674181469       -28.2605543553533      -0.179913064013550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.52156987346942       -8.13667732319951       -4.90179654150824     
**************************************************
     Configuration num.    499
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.041187543746582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95570658608564       0.117954137464165      -5.459394964379520E-002
  5.295325176444469E-002   8.18386913741179       1.166114978345790E-002
 -3.659999132253035E-002 -4.184073833862095E-002   7.78659352909852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91469789076816       0.645728144069870        7.57839214668814     
   3.05312374280225       0.435384552486721        7.61731833705642     
   7.03349057943223        4.60729926333614        7.59154975773337     
   6.62327511409235       0.152434090381291        3.68089267044506     
   3.02818407548332        4.54793281678400        7.64804462064862     
   2.51870456769632       0.102213793149757        3.83791084375457     
   6.57436342023033        4.40221103805751        3.76188932646393     
   2.70399941512044        4.08812702029571        3.71338497396097     
  0.838777637861817        2.34118049558056        1.86367894699978     
   4.88740687289175        2.36426439039466        1.79969368098190     
  0.854029082529374        6.50229076439701        1.82318625351115     
   4.80977452928630        6.50641051377776        1.85155964006479     
  0.794985414800641        2.32724453897621        5.69615272425118     
   4.82483131029158        2.38375471523713        5.67032341099782     
  0.821902505164609        6.42824648616099        5.71867777871551     
   4.78499405097616        6.45183306916334        5.67086165699196     
   1.14143964886273        1.97178144418807        7.67489010632859     
  0.438341830030016       0.223977577533776        2.21679153589437     
   6.92576998035829        2.93224031095590        1.45888656914974     
   4.42773187318529        2.52079453769294        7.64306072186570     
   5.28621868262623       0.449318146537848        1.47097633825885     
   2.85921584151515        1.97699242718246        2.26340506132189     
  0.333151997760578        6.73040422848769        7.61999011315938     
   1.30394277581892        4.60626158813226        1.42777825507543     
   6.71937127236383        6.13977254217154        2.07739590172082     
   4.97575085189666        6.05677811206518        7.60660387699532     
   4.51546424580455        4.30029785960093        2.12690735832046     
   2.91813493148599        6.86213525480769        1.55060391485938     
  0.500867358507045        2.77029745538282        3.76221695752445     
  0.513406522037230       0.407971855625329        5.33142483684755     
   6.70080047542024        2.68663450928718        6.07570521269496     
   5.26767296116916        2.12757828009834        3.71514805731560     
   5.08674314185689       0.134288812084433        5.93733750456465     
   2.90107474318845        2.04837597250868        5.33870827299724     
   1.21681286589552        6.17143892165281        3.76634482042510     
   1.11494280813731        4.35475309723802        6.03353085306269     
   6.86064777664450        6.19459899188474        5.36979667168000     
   4.60552263410568        6.89136116262515        3.78201399334342     
   4.38802584926806        4.56824177809967        5.41208187664532     
   2.74736768980174        6.84435686481315        6.06863772734692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.466508004720     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.632073895601921E-002 -0.298530880610146      -6.011136530532542E-002
 -0.181964367549587      -0.130640563121990       0.343727443096414     
 -3.450380994946217E-003  0.587190267126840       0.379260160876947     
 -0.327267634185535      -0.131562932315741       0.555362705887761     
 -0.259883282544154       0.136776112525651      -0.194943123554299     
  0.595935897943137       0.307107834920469      -0.403359125053685     
  0.198324255379723      -0.215377515390643      -0.506104300195391     
 -0.340996714212240       0.413441645226885       0.166783973263562     
  0.451200230100905       8.522142098698289E-002 -0.370493515620961     
 -0.185413905501040       0.275322390422933       0.151379689618851     
  0.120147746946890      -0.582325911183557      -0.382875866104986     
  0.107724665308425      -0.219835621804889      -0.831898033689990     
  0.478539023411957       0.554868995520099       0.176583339950726     
 -0.465443531382671      -0.358751771844216      -0.113616735965613     
  9.117832965606330E-002 -0.116889909480279       0.104433976380178     
  0.117217067356795       0.267630892955230       0.564157990151216     
 -0.230029262041185      -0.280942245566443       0.208620799785586     
  0.392679151223308      -0.271993601973036      -0.607081801500307     
  0.296118900534489      -0.501535115645300      -0.106327458763284     
 -4.296170516323455E-002  3.554314893039002E-002 -0.106892827313460     
 -0.354722043074013       0.321577711230144       2.741544989182696E-002
  -1.36945727388213       0.188462276208361      -0.390807981241505     
  0.267808802072525      -5.200525379345380E-002  0.534306734888429     
 -0.552640063710605      -6.816432553982800E-002  0.357601123628443     
 -8.540721265790210E-002  2.366994292419352E-002  0.262231671080635     
  0.162024491535754      -0.193512732674209       0.607076479015585     
 -5.562370119270687E-002 -0.103859621169303      -3.359247114864834E-002
  0.447557305471084       0.326259755166886      -0.131222576227427     
  0.422507131014146       0.163918784001656      -3.829285796806987E-002
 -8.465863759544354E-002 -4.300293568655625E-003  0.277529682666988     
 -0.121258860599263       0.234116583610005      -0.200506308648760     
  0.159734209995176       0.471978418932070       0.471593073023754     
  9.663867724446383E-002  0.910058339805835       0.524495965493446     
  0.240156232820276       0.117191285727681       0.103069641791766     
  7.210136366947556E-002 -6.288004964366824E-002  0.150497979914948     
 -9.236231294683551E-002 -0.779178458349645       2.568300880476361E-002
  0.284659425600627      -0.223591522558571      -0.286061158592135     
 -0.107908236806346      -0.177724251975410      -0.603651414289839     
  0.455489864661283      -0.517050703890303      -0.417754710126061     
 -0.647525862684625      -0.141030568451903      -0.199513056208593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.65736871933303       -26.5435805783936       -1.50227548195070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.21874048485168       -6.72315050012658       -3.17189904797936     
**************************************************
     Configuration num.    500
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.041187543746582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95811665354286       0.113855807180772      -6.042915785635122E-002
  5.293716666068912E-002   8.18059339112906       1.056113677874940E-002
 -3.660656507678477E-002 -4.184825338771482E-002   7.78799208550505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91776130480529       0.638868889204967        7.57131550117358     
   3.05623626423360       0.435931241088350        7.61183300406710     
   7.02903549394045        4.59816647539568        7.58714442075767     
   6.62507786636463       0.158364482106059        3.67408733673905     
   3.03350996547381        4.54752565281213        7.64343795252884     
   2.52597344581904       9.768872221958080E-002   3.83467985736657     
   6.57938780081221        4.39736480541181        3.76555020610171     
   2.70223528546434        4.08051705899608        3.72377701692014     
  0.835273650533816        2.34402099909949        1.85871172902561     
   4.89016346906369        2.35971966429691        1.80198622738101     
  0.859039661102862        6.49795764385146        1.82033666208852     
   4.80535597748907        6.50027900126154        1.85481349273256     
  0.786980576423048        2.33390161706228        5.69631813622668     
   4.83234850370701        2.38595688459964        5.66590321972319     
  0.819802559202108        6.42053714347722        5.72478210586838     
   4.77270879935942        6.44220989392782        5.67473231766410     
   1.12265051686115        1.94414708576517        7.67330233362302     
  0.457210686874915       0.245908406343654        2.19412666688497     
   6.91905853186306        2.92736000023321        1.45065332288490     
   4.40586485508424        2.52482307149792        7.64151557632070     
   5.27209558090330       0.461428722035253        1.48058626485712     
   2.87623560528534        1.98112875768748        2.24548437699831     
  0.328200143366198        6.72793099098295        7.62830416848480     
   1.29931440464036        4.60199483113408        1.45135404301958     
   6.70818446414423        6.13855521597809        2.05937339411085     
   4.95966255075736        6.05236933435844        7.61929217762934     
   4.51700286231929        4.31170258746347        2.13521304011281     
   2.92884451108036        6.84709778782657        1.55213048303613     
  0.498980310204826        2.77606538992853        3.76314462845537     
  0.506035673168379       0.396880756707704        5.34081445456240     
   6.70160732312192        2.67439412187369        6.06610208628860     
   5.25601998130725        2.13386359392605        3.70708309420569     
   5.09155726627309       0.126690439659817        5.91810674472171     
   2.90564885111559        2.01592728801629        5.34595342607826     
   1.21435763127963        6.17589318398189        3.74881752386831     
   1.10548934427070        4.35911885043839        6.04010412009493     
   6.87730376879737        6.18457864701336        5.35093392562893     
   4.61985564609013        6.89458949392389        3.77820554643193     
   4.40185445029920        4.58124933797186        5.40976376410648     
   2.72329236830598        6.84118380962157        6.06603847898571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.447115317220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.260606682379755E-002 -0.349040562466142       3.528298487945035E-002
 -0.248066839429854      -0.116942424015574       0.438510180890491     
 -1.946009255686056E-002  0.686399383756064       0.505690098367521     
 -0.224632143446006      -0.213647571465434       0.477386994259261     
 -0.387273092080201       0.150325388164033       8.593751874815009E-002
  0.530373175753536       0.313996239027249      -0.463038993785325     
  0.154368583827482      -6.694317763677073E-002 -0.709149011540775     
 -0.300247180258754       0.434151184457011      -8.812005491173727E-002
  0.520831076319226       6.947051309400139E-002 -0.366602319347346     
 -0.309105544029586       0.516528500567854       5.316149803407674E-002
  3.356296019137442E-002 -0.456642931231685      -0.385966030492321     
  0.185185361896237      -0.267677753918176      -0.836806483796317     
  0.549129891464053       0.271254749756244       0.211463506097579     
 -0.658356114928186      -0.507024252151851      -6.394751577465398E-002
  1.952134370242896E-002  1.285516688098856E-002 -4.703736476280974E-002
  0.347335830925870       0.563582222549661       0.420525298129038     
 -0.195665123601407      -0.120157575359586       8.368928809975520E-002
  0.228282780355319      -0.443939244104828      -0.414929061728441     
  0.265292135339793      -0.490362638022105      -0.118587099255815     
  0.131192717468672       3.857921419708191E-002 -0.203521279811014     
 -0.222226365952793       0.196758503386807      -9.531994892068166E-002
  -1.48626708198502       0.195820064771584      -0.285208871181590     
  0.276256002668454      -0.146870523561420       0.448379902209267     
 -0.464906917709137      -0.174128895579470       0.148267987237211     
  4.299945626584606E-002  1.795305006057789E-002  0.345023200883231     
  0.225901029800554      -0.165266344009783       0.392526815189698     
 -8.338230760970944E-002 -0.250247205874060      -3.699557543155284E-002
  0.303977867494671       0.402459295109004      -0.172609152780160     
  0.459804477539487       0.108112891976280       5.106977315262701E-002
 -8.024440375983875E-002  0.116567283288762       0.199640001738629     
 -0.136586214817271       0.310002406696512      -0.172771691245709     
  0.258634689066980       0.436311012777036       0.664746386843262     
  8.235447428543882E-002  0.928370422981037       0.645995495750341     
  0.216428646874242       0.324480320078691       7.750510164645961E-002
  0.102392245496173      -8.090049574895733E-002  0.401157098095932     
 -1.710875577456312E-002 -0.839289685373310       1.419231865821308E-002
  0.166077245377977      -0.200620560068679      -0.147714361477184     
 -0.181508372812563      -0.196170594736395      -0.491786246721361     
  0.323106014163132      -0.810172367066136      -0.384058444520858     
 -0.456835148026447      -0.198857386335890      -0.201135668661789     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.1130475103969       -24.7636442833072       -2.98654763509164     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.46336004166968       -5.20171117980433       -1.34453772964540     
**************************************************
     Configuration num.    501
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.041187543746582E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97855465444861       9.092234959166290E-002 -0.103039884587612     
  5.271210495130520E-002   8.14032570800004       2.897418084907524E-003
 -3.660951225277236E-002 -4.185162256996304E-002   7.78861909286743     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95098806265799       0.572809223506353        7.52129993925550     
   3.06158623591230       0.446948771046300        7.58110132956119     
   7.00926292991334        4.56959242288754        7.57029563514056     
   6.64228011192179       0.189588252096070        3.64021318295400     
   3.03903004515924        4.53336804732825        7.62272788179542     
   2.58699817746869       8.190514598140772E-002   3.78675726169832     
   6.62419655683225        4.36241475023212        3.74383458739065     
   2.68690630921861        4.04391837710011        3.77900129870537     
  0.865473498768846        2.36439530822617        1.77398308242842     
   4.85200875727304        2.41217053143713        1.81572395470097     
  0.883753430787468        6.41814351758541        1.79115603350653     
   4.81132221504925        6.42158312902639        1.79776623664875     
  0.777161447689723        2.34575446966079        5.72305784525527     
   4.80464776063326        2.35105453899540        5.64303267873993     
  0.788976713904977        6.36505593735076        5.74310419108265     
   4.75974155993585        6.43463989733421        5.69214429730311     
   1.00184862323380        1.83118153987468        7.61943614275699     
  0.554330401088770       0.205058851829626        2.06439179034060     
   6.93398897928833        2.76037379215497        1.35970289966708     
   4.37321517701526        2.57410640865024        7.56372979301546     
   5.17874415520272       0.527824116616458        1.48354333003035     
   2.63800091064449        2.03778204761524        2.10561503282938     
  0.374458225952583        6.58355047202933        7.71616168217043     
   1.18559603180254        4.45375736721697        1.51598077772748     
   6.70406097672282        6.14981821766872        2.07047359905422     
   4.95970965353727        5.98723189105669        7.65743619416680     
   4.47035770940603        4.25958604419432        2.16725901925615     
   2.97737428889396        6.89151037300668        1.48283824359737     
  0.624291429570955        2.77942866231802        3.79402577222611     
  0.422244426093455       0.395826044596039        5.39859550410355     
   6.69693318773986        2.71183872915902        5.97144856619404     
   5.27321320690855        2.24592112735949        3.79544613258388     
   5.10047887833825       0.224853523115528        5.99172647551806     
   2.91703054293094        1.96801476220284        5.37949378608694     
   1.26297464265316        6.15653733669913        3.74696377995430     
   1.09473898269889        4.18502698980552        6.10454909679739     
   6.93171872274776        6.10142801029350        5.27456301556440     
   4.63414718652724        6.86495584197888        3.71990308855952     
   4.55091389819721        4.46762916914114        5.34718607320191     
   2.66251571899051        6.73188801170258        6.02338660830037     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.613546319400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.411700590840769E-002  0.135709225127310       0.650913586503945     
 -0.495491247714624       0.154654516795175       0.678580419000386     
 -1.135144317423332E-002 -0.304849578489194       0.387242536280766     
  0.219687170647491      -0.180157869151195      -0.164752851282886     
 -0.919795322741826      -0.117773781146302       0.347790425047186     
 -0.396351444746652       0.365561945148640      -0.604291013821979     
  0.229249473359686      -0.396827249990391      -0.509797801183723     
 -0.330265055988017       0.526089619999209      -0.285097210260894     
  -1.29483623514121      -7.717969841020356E-002  0.123375100019087     
  5.747519347673209E-004 -0.467095835892870      -0.459799733456667     
  2.554291096866949E-002 -0.255039739565503       0.536452323781456     
  0.266962809964182       0.469977962787460       8.400414299021111E-002
  5.647303553347568E-002 -0.928992590177437      -6.034349954421216E-002
  0.326369898218174       0.179572039329544       0.625283324351411     
  0.500946895391526       0.158690996822742      -0.361756423469959     
  0.648226328004912      -0.183532010802160      -0.414338462871932     
  0.426674005376977       0.115811236643640      -4.113278430915183E-002
 -0.529642311852170      -0.186534926772936       0.588042666274756     
 -2.031760668249687E-002  7.854970046271319E-002  0.122802835339783     
  8.750805291889059E-002  8.742258674133732E-002  0.509702300336925     
 -2.873925724017372E-002  2.455800708049140E-002  1.489089403920027E-003
   1.70885361386039      -0.224839166775170       0.343376249871441     
 -0.114744054952194      -7.814192583193953E-002 -0.883798170334811     
  0.224595272977499       0.510061795819244      -0.341484160151075     
  1.689812497517872E-002 -0.118414373727306       7.430167911986750E-002
  0.329863881073515       2.184232820592092E-002 -0.340864570175562     
  2.572176551361410E-002  0.400215517236601      -0.407098251402924     
 -8.138708388037720E-002 -0.400786318857797       3.913990202795778E-002
 -0.367868866742925      -8.803195657017053E-002 -9.126314471918583E-002
  6.892912291718549E-002  1.679900824939470E-002 -0.257313490487353     
 -0.171908752820798       5.162511479744185E-002  0.232305481952844     
 -9.721746492589216E-002 -0.606701636481895      -0.963079274277586     
 -0.246453418473072      -0.302871496251148      -0.100872912221180     
 -6.065454381437272E-002  7.117570284278514E-002 -0.417037628951486     
  2.819840772138091E-002 -7.498315613923345E-002  0.282808679956203     
  0.309504820625471       0.691381838738514       2.391046525895948E-002
 -0.298366121408816       0.346610006591471       0.468669339945920     
 -0.118838576814872       2.927561878584342E-002  0.219684755190596     
 -0.331326456521620       0.608259705897471       0.279426337273474     
  0.363429833130614      -6.693223814927901E-002  7.344962855175458E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.5813842001426       -12.7946856713256      -0.525436033820557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.47091677005976      -0.679982428407439        7.88052060940331     
**************************************************
     Configuration num.    502
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.032699572064849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98392826069257       8.962839257181997E-002 -0.106990724624110     
  5.267236427759503E-002   8.13447559868525       3.293722090456468E-003
 -3.660540241103837E-002 -4.184692424095360E-002   7.78774473020604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95896651990589       0.563922508777292        7.51815635102881     
   3.06128665293302       0.450697321154280        7.58047134296882     
   7.00943877189799        4.56789829677454        7.57259842458606     
   6.64799732413181       0.193432289584358        3.63753593827059     
   3.03373490786480        4.53075411828863        7.62493324320828     
   2.59387180079586       8.182630359505884E-002   3.77721208583739     
   6.63445672900545        4.35861981303049        3.73814499589442     
   2.68421708766623        4.04230936655283        3.78666196134077     
  0.865990104184759        2.36778229243488        1.76052218554692     
   4.84045069024625        2.42681686944415        1.81595055799374     
  0.887350198892760        6.40245175213468        1.79567655563172     
   4.81997950612226        6.41466433322997        1.78772832270273     
  0.779201732253754        2.33521824200825        5.73023057267691     
   4.80002005957650        2.34786018866029        5.64925488799584     
  0.785929682052156        6.35971062874063        5.73818401692018     
   4.77287812031035        6.43852640775964        5.68973747738693     
  0.998007272747433        1.83438588110228        7.60200076100545     
  0.545428429230117       0.177944299155165        2.07246133805856     
   6.95016094689631        2.73480067384890        1.34849901756824     
   4.38488067025811        2.58997254734598        7.55473372723914     
   5.17083793787620       0.526623601912987        1.48412727115861     
   2.62363039418475        2.04358527848983        2.09899749519015     
  0.381704760341633        6.55064833932948        7.70188961028475     
   1.17867285693436        4.43945959829649        1.50199100868121     
   6.71150374512303        6.14688138186137        2.08499667464660     
   4.97880637888270        5.97976543848008        7.64005149975691     
   4.46184901336441        4.24335705935019        2.15838940048776     
   2.97720064745440        6.90116129226630        1.46772288935678     
  0.640935386967124        2.77180216631761        3.80087326727469     
  0.412397168457136       0.411153442267696        5.39730791645206     
   6.69291619213098        2.72984714994412        5.97013172309209     
   5.28013499089083        2.24250771457953        3.78996179918286     
   5.09107348025295       0.229390875255184        6.00932601174477     
   2.91219473501781        1.97969880937033        5.36917858527554     
   1.28099757401864        6.15188918654060        3.75884395117750     
   1.10928376000604        4.16868366007426        6.12102438963917     
   6.92279247916627        6.10158768111957        5.29204461291028     
   4.62551054903225        6.86469323628519        3.72899923780121     
   4.56581570882177        4.46990909826016        5.35299309154150     
   2.69754632977215        6.71159630209310        6.02675613891378     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.609900055737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.457425628085439E-002  0.146577260156159       0.658130499544123     
 -0.412182946355000       0.125613284284615       0.586634302373232     
 -2.729001973215961E-002 -0.426314274855886       0.210075433915793     
  0.145521611698259      -0.113161121637978      -0.214932487034873     
 -0.852275426514117      -8.571257078414239E-003  0.170164226409015     
 -0.390504195295701       0.428793123869479      -0.523338343723916     
  0.181696751748825      -0.497848848488468      -0.260216406002760     
 -0.248796172691249       0.498763549950466      -0.146128552083949     
  -1.42703576677807      -0.118686061353066       0.204930532782798     
  0.191849175701243       -1.01071316939301      -0.543540036257312     
  1.288027593453560E-002 -0.258833545402753       0.390771452749961     
  0.128861696347109       0.618955940315268       0.159900449443438     
 -8.087108940577062E-003 -0.672640338781790      -0.243467353719357     
  0.489855135954949       0.327279358575373       0.392288618732050     
  0.792519599567337       0.126699176989858      -0.221768560703191     
  0.544121700913014      -0.349893948563134      -0.351019489665651     
  0.464389038974379      -3.925846258498421E-002  0.248695791964825     
 -0.467376428003856      -6.958316546046779E-003  0.490632359886858     
 -0.170351638746038       0.143854283705589       0.176888491721573     
 -8.608372840312977E-003  2.504730761440647E-003  0.717353475340377     
 -2.045019257623762E-002  0.109220615271946      -1.873504329628426E-002
   1.96996449324279      -0.311423938638760       0.319812440203452     
 -0.106559039849341       0.125067159583204      -0.634190812960990     
  0.224144063559472       0.614229188396986      -0.162902908013591     
 -2.070683253208786E-002 -0.143190762639305      -2.847577951085256E-003
  0.289741738642282       5.265048771831571E-002 -1.112570994788352E-002
  4.756796915217407E-002  0.787630448686384      -0.327304206320118     
  1.839916434551353E-002 -0.566469047719638       0.138878767695683     
 -0.516756872499109      -2.399194769516684E-002 -0.173157414062306     
  8.754742739751202E-002 -0.205990703409909      -0.235803658250105     
 -9.771182483632375E-002 -7.850099504597430E-002  0.188692483206051     
 -0.138036451165236      -0.551838504710730      -0.931290426834118     
 -0.154498349599385      -0.248648011251965      -0.149284305475640     
  2.330685308751246E-002 -2.822839886043497E-002 -0.369259197690778     
 -8.768729233884166E-002 -0.127766987870178       0.160714817317629     
  0.234337879610150       0.758845242343973      -9.611542440154533E-002
 -0.157624446003007       0.312400023091176       0.267449160617056     
 -1.667213595911053E-002 -4.701129938806068E-003 -3.520611224521308E-002
 -0.382924682467746       0.588365545058908       0.126201890463054     
 -9.540179869913393E-002  1.250300685087595E-002  3.436385078850999E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.5816005414609       -9.50576226010649       0.163751808153975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14523098581363       -1.41712571480017        7.89455149513314     
**************************************************
     Configuration num.    503
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.032699572064849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07240002264169       4.946999302688670E-002 -6.901468835270938E-002
  5.198255471539281E-002   8.01583235538851      -1.356450199745759E-002
 -3.663267147983683E-002 -4.187809796396932E-002   7.79354618394979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01203754443053       0.423002344538380        7.63322856975031     
   3.04317277071091       0.427852709163530        7.66688055618255     
   7.04138836581456        4.44899836430022        7.68543020118534     
   6.73520715547321       0.218510398389439        3.66176656366019     
   2.93788762397958        4.54457268133246        7.71455455281244     
   2.65010418146427       0.143156454948353        3.66115450787123     
   6.75222221376373        4.20607189334468        3.76340866134945     
   2.68630160081757        4.06120808442261        3.84568247158699     
  0.819653359563829        2.24968981420138        1.85854840083366     
   4.85989495751740        2.36750650753984        1.77319652758341     
  0.849876371974015        6.26764342483353        1.87363144726502     
   4.94590134765134        6.39082125718824        1.80361654821182     
  0.829842632285215        2.21555194884024        5.68067116272263     
   4.88936163840266        2.36710094267983        5.68143569391267     
  0.900655190350806        6.29027191406034        5.74891491525011     
   4.94262633288622        6.36874722690826        5.69509115628484     
   1.06330810309399        1.86797228406850        7.70993531702762     
  0.550431772655633       0.162220404361742        2.17961198496872     
   7.02938554126673        2.68395582116695        1.42012297846499     
   4.35845109318796        2.59489824652166        7.61608142879002     
   5.22910476918456       0.421132508913267        1.37914409903591     
   2.67162228030316        1.92707333239679        2.17950148573804     
  0.534505653046775        6.50561673848520        7.74838374692576     
   1.21733792410026        4.33134254088724        1.51268203601674     
   6.83196089472425        5.97307333828953        2.04844165254141     
   5.17940259513834        5.96700941377466        7.62484116222415     
   4.53267263706485        4.18817163742565        2.11928913046495     
   3.02830457578457        6.62933525196212        1.47261816021140     
  0.503269408779710        2.57056825680439        3.72759545231341     
  0.626761380411412       0.359938449858060        5.35753571091705     
   6.78374402100769        2.54467847397328        6.05747569049783     
   5.26452084270994        2.14424785976230        3.71651604617367     
   5.19243146263119       0.255109765441508        6.03160611624158     
   2.97996716657784        2.00626358782946        5.37433523336393     
   1.26560118235780        5.96895870202603        3.75110561824642     
   1.07701117532392        4.14463133113275        5.93786447597510     
   7.14126434157193        6.06625259155916        5.24226985804317     
   4.76297101207637        6.89221527026058        3.71237493248352     
   4.59100175955006        4.42580352355971        5.35516586289133     
   2.77734479993011        6.61362522090564        6.06689305652970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.613712249171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231038695982080       0.498999209818693      -0.353306336589536     
 -0.251463492350466       0.248791579600703      -0.456036725177345     
  0.442654373766783      -0.356883522852645      -0.463109322197341     
  0.469793945822197       3.400895643221750E-002  0.682013824006171     
  6.515327047327989E-002 -0.177605509950620      -0.296923792099871     
 -0.130583306275973      -6.609593475035308E-002   1.00630525152620     
 -7.647245760216302E-002  6.785189433727325E-002 -0.111481958059659     
  0.300803932341519      -0.213996443628771      -0.449648611229972     
 -2.331633855679225E-002  0.305064596282150       -1.02699420989663     
  0.152420871673666      -0.400408384106303      -0.228912980889788     
  0.429970849307034      -0.342874301330410      -0.238509661071196     
 -0.266738573160253      -0.693810836437594      -0.428258590569655     
  8.958132919905450E-002  0.469133850574906       0.794749622331102     
 -0.469233299131910      -0.622692458107364       0.330582035237264     
 -1.175507815962052E-003  7.843130274087677E-002 -0.487824210399782     
 -0.223099171301557      -0.115110812947305      -0.334197988110309     
  2.257429314020276E-002 -0.363061873461155      -0.387780673062257     
 -0.436153824524337      -0.309415966541008       3.793120045382506E-002
 -0.381929740629298      -0.225178937882277       0.174425522426140     
  0.231406543854446      -4.023011268392452E-002  0.507453502124259     
 -0.130523672178356       0.737346857845210       0.434614693443976     
  0.832253353228721       0.166315725307868      -0.103071490152512     
 -0.394042112110260      -0.246941156225389      -0.606928253553891     
 -0.183938256092592       0.705757804357627       0.127881685596721     
 -0.147894127221454       0.111118926816661       0.231526027490837     
 -4.440494993425608E-002 -0.202544402808352       9.892583998555893E-002
 -8.743367057715357E-002  0.750368453817300       1.929931932633280E-002
  0.237840503378910       0.185485358029512       0.228815854994927     
 -4.833040818994894E-003  0.295941374129599       0.676530318699925     
 -0.411220585104452      -0.417627545775442      -2.704280671210027E-002
 -5.221155672726644E-002  0.304476773462026      -0.131853492859007     
  0.285293538486644      -0.243786538740570      -7.402207124435860E-002
 -2.010754036959628E-002 -0.285120585795251       3.567444477377386E-002
 -0.148328676727212       4.997347670305349E-003 -0.365810404267510     
  0.376732873996514       0.263250919916262       0.178258958120532     
  0.307964637223631       7.549155081541578E-002  0.404682647094602     
 -0.991506330048599       0.183740230993310       0.514737083623952     
 -0.134324778895226      -0.456483688732512       0.246147424607476     
  0.296911696149966       0.569752429296550      -0.131960294150323     
  0.239452933228443      -0.291581282077030      -5.222995572869928E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.88301537077989        2.56023524357483      -0.560582798490277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  6.766910427912322E-002  -4.28549691086343      -0.275859523106825     
**************************************************
     Configuration num.    504
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.032699572064849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07632425762799       4.648436338143851E-002 -6.563810802411552E-002
  5.194916352751082E-002   8.00725696058259      -1.831255279355536E-002
 -3.663503368888709E-002 -4.188079841736467E-002   7.79404874040020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01142522158199       0.415811831997234        7.64074115445425     
   3.04057561721917       0.422268540765305        7.66989137266024     
   7.04610652969622        4.43771697455181        7.68907294047723     
   6.74186252279319       0.220547936979541        3.66819615466948     
   2.93525392668986        4.54777653597982        7.71971256356991     
   2.65084801578037       0.149408745991669        3.66098506604408     
   6.75313313838753        4.19351522449011        3.76499769881841     
   2.69039510455127        4.06287432459154        3.83991217669009     
  0.804362009553238        2.23636076392057        1.86070762209378     
   4.87484158466885        2.36387041812083        1.76878034360414     
  0.847220019540045        6.26217769965706        1.87227707672926     
   4.94975349756769        6.36904349367627        1.80108298024970     
  0.834897951854292        2.21256793860763        5.68271775198743     
   4.89056997758515        2.35329037692107        5.67758060712743     
  0.893700373997780        6.29126684109182        5.74652086023538     
   4.94204649490273        6.36504716994202        5.69432016404268     
   1.04714788178269        1.87898848618656        7.70189469319078     
  0.554013578699617       0.180148463312973        2.18533985964011     
   7.03260058804252        2.67507455438808        1.42307142218404     
   4.35275043514366        2.58848566654716        7.61026156655086     
   5.22684972362540       0.448295077665038        1.39231121871619     
   2.70593001541292        1.92565061796021        2.18081452893803     
  0.547237666390435        6.46657736459011        7.73979796340785     
   1.20600529692115        4.34296236963572        1.50691975934584     
   6.82381036317657        5.97743471210856        2.03340065934983     
   5.16089315345525        5.94835522024451        7.61479597546044     
   4.53512366918677        4.16607305907066        2.12658964413639     
   3.04453864534078        6.63806896465534        1.47768434501791     
  0.517192001399376        2.54672734284353        3.75660942692646     
  0.639592366147673       0.356243941608237        5.34638547698143     
   6.78410772124382        2.53541285789754        6.06360574807684     
   5.27796621759271        2.13556517040813        3.71819711216591     
   5.20713849273032       0.248971352231231        6.01572645199236     
   2.97516952985099        2.00435958485565        5.37639489654891     
   1.27608511209157        5.98115941512038        3.73963946715576     
   1.07190736776778        4.16166174164910        5.95141140984191     
   7.14563992855675        6.05569989885580        5.23915755378183     
   4.77986010682814        6.88145112599324        3.71987247532983     
   4.62519787970114        4.44323738607879        5.36733382331753     
   2.79451976356427        6.59483935869241        6.06024046049922     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.653233380304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200386225828946       0.454455736235466      -0.418217834110199     
 -0.208067950671451       0.353298277147702      -0.446845331509421     
  0.422746221366922      -0.302908937951070      -0.650681424817554     
  0.407399832549401      -2.491072400227450E-002  0.728673311541954     
  5.727076195552985E-002 -0.233362194953892      -0.445796523719345     
 -4.103013829090878E-003 -0.114403121961399        1.01887192675838     
 -7.739157241349881E-002  0.122590441341898       1.862624707929550E-002
  0.333338173948792      -0.223715005037861      -0.295608547739627     
  0.591908206503672       0.434036186328239      -0.847914088661893     
 -3.740362206406249E-002 -0.488161696737957      -0.216601827621301     
  0.418601159766335      -0.208032709620526      -0.275519032540049     
 -0.319329736754946      -0.413159927982177      -0.336620299414010     
  6.102982078942367E-002  0.572188826883409       0.913020696327552     
 -0.455047698833150      -0.460024043368034       0.421969976026089     
  0.268589354205268      -1.983361844286247E-002 -0.549071289341439     
 -0.155191444936579      -0.168569185053064      -0.417865806957389     
  7.453930019545926E-002 -0.468033512500676      -0.267108255475116     
 -0.442102500373275      -0.537762911091703      -0.116297854673490     
 -0.416394786641149      -0.221396081136756       0.263952305575376     
  0.258903357390678      -4.101253316978076E-002  0.544222487368405     
 -1.015469637114404E-002  0.366675714964390       0.270672804418536     
  0.244443790452379       0.288959248655638      -0.230548077364666     
 -0.487501368335037       4.657054790657185E-002 -0.414176438812049     
 -0.165965726623999       0.460865362548135       0.298900422928840     
  2.164399678425655E-002  2.988173267501872E-002  0.273798849146476     
  7.497772921173267E-002 -0.103487043914909       0.319264236969186     
 -8.311259307609023E-002   1.02874192462885       4.007754970725983E-002
  0.116697273874674       8.804711666770047E-002  0.201478225043760     
 -8.414708165250297E-002  0.481192530486242       0.212117297290033     
 -0.434067562251599      -0.450138737273701       0.110662014648231     
 -4.125192119398896E-002  0.271159338213915      -0.132109478535260     
  0.273646090103025      -0.149040950419600      -7.041311965973324E-002
 -4.578535564038722E-004 -0.228011345517583       0.226763119653775     
 -3.545044243068607E-002  6.892409217774095E-002 -0.389459477113992     
  0.336256364593393       0.146072217970759       0.182478770970462     
  0.334130283749715      -0.145269801120131       0.278650554129489     
 -0.959858601727338       0.220714285997578       0.499950619036711     
 -0.215465015057562      -0.479625417600100       5.388845092271463E-002
  0.123035232101535       0.250596101463857      -0.340528244947444     
  6.778927510213670E-003 -0.210329942838020      -2.968008071815961E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.83934888163526        5.71826545542199       8.849285837640347E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.727798956471623       -4.04411041118748      -0.864463298797778     
**************************************************
     Configuration num.    505
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.032699572064849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11575678517062       2.066804841659813E-002 -3.168738204041894E-002
  5.180978055013137E-002   7.94892591326644      -6.941711128534989E-002
 -3.666825356411234E-002 -4.191877504131714E-002   7.80111621927344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00989986953438       0.368946813155997        7.66861513214503     
   3.01743129529861       0.411062326507585        7.67816227277554     
   7.10086055801385        4.34259463577621        7.64405492842328     
   6.82652028205387       0.205576697374321        3.80220195196535     
   2.92621839728023        4.56898143420509        7.72549888328873     
   2.69440047180984       0.208318759521258        3.72093126058544     
   6.74926236393639        4.12263447282596        3.79762184655428     
   2.80204937903425        4.07728284810410        3.75830117816097     
  0.866099755420995        2.26979736051598        1.80954716015776     
   4.93876648125380        2.36269432033026        1.76315120105147     
  0.857599040892978        6.24728581608152        1.79890913461228     
   4.96273121982352        6.23594776870239        1.78656529115953     
  0.846614202265295        2.25795460106191        5.80920817369985     
   4.88702220969418        2.23086299875939        5.73480326663447     
  0.862605932880256        6.22225545618575        5.63681787675329     
   4.94193519087938        6.23754963259693        5.62852531338490     
   1.05112123824927        1.69827087833621        7.68813542241273     
  0.481274256910014       0.205227876245968        2.11278649145607     
   7.04253464215459        2.60873256512127        1.52105204196315     
   4.39606603895217        2.56303261938678        7.60672551685045     
   5.26214109688662       0.311810779770126        1.44714610924097     
   2.72054316809623        2.01854494258386        2.02431324711636     
  0.395824866888872        6.42772899068352        7.67759431989320     
   1.16474308907153        4.26511718988112        1.56822147517751     
   6.91117762303751        5.90155725586914        2.13114266675654     
   5.16235787307954        5.79422073151282        7.65812356410292     
   4.56475216886082        4.26690560654929        2.12477112884848     
   2.96861902162422        6.66162474490413        1.42094727372232     
  0.634393809685983        2.70752596118781        3.83805595698502     
  0.574212972338459       0.376821764595326        5.42380353255738     
   6.79342253664664        2.52736197426609        6.07388195871125     
   5.34303389026661        2.10039430708823        3.74537698896093     
   5.13169819693723       0.208959201522752        6.13589994193060     
   3.01851916310508        2.03097441539409        5.25073076875969     
   1.41121747589149        6.08125521160980        3.71122192053848     
   1.16614187678522        4.13818845626368        6.16062234884716     
   7.08926948994065        6.04413247774181        5.40312029182756     
   4.68643499055306        6.72886852459240        3.66994178974203     
   4.73566320033580        4.32209921512784        5.19574908035331     
   2.80611085012836        6.47952389224523        6.05404958237318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.486839636440     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164651186524423       0.152316449688280       0.177135550411800     
  0.361289810683706       1.417668133873456E-002 -5.166590164840421E-002
  3.783828222944784E-002  0.233809315068307       0.335899865838695     
  1.427221986685679E-003 -0.172332405433873      -0.481981278580486     
  0.296373362577691      -0.582809960682593      -0.171734437167068     
 -0.153276272330625      -6.517557797380519E-002 -7.009335294210819E-003
  0.347008860083224      -4.666989183198092E-003 -0.481851922860079     
 -0.373182887160584      -0.175571407015146       7.522218361562555E-002
 -0.828650891688285       8.060884640037536E-002  0.224220489275130     
 -0.137424841747458      -0.860494755061982      -0.157985743875969     
 -5.001287601034159E-002 -0.162194892677797       0.213905693159579     
  0.125028825819645       0.741711504629706      -0.128548071642529     
  0.147835365194856      -0.144333065856696      -0.754811498340876     
  2.634921727506960E-002  0.682001726695252      -0.452485282136674     
  0.686386026312876       0.287259111242304       0.873252474125733     
 -0.223387138597481       7.779971981685199E-002  0.409175623207297     
 -0.314262692586629       0.547543317257926      -0.355647275310403     
 -9.458202871244702E-002 -2.833389855955529E-003  0.604958209343245     
  0.167684850035855      -1.158436165542473E-003 -0.201783072272356     
  5.914526228472668E-002  6.462565767172007E-002  0.321060490237921     
 -0.270450283642294        1.00540601921138       0.321952125136753     
  0.830056512847269      -0.353036124237217       0.600413974033911     
  0.337204796838917      -0.429386768300787      -0.159693746393122     
  0.206756860863056        1.20479630434253      -0.445190627096999     
 -0.505963320594469       0.145872243801927       6.205745743373335E-002
  6.227204601943671E-002 -0.118879173187824      -0.324015217057096     
  6.699171126813745E-002 -0.411323310212364      -0.102778365626834     
  0.461156611024132      -0.483978706850512       0.156950683376679     
 -0.120989344913478      -0.241900025444646       0.209043409458628     
 -7.713520125200514E-002 -6.588180628585300E-002 -0.338497796502823     
  7.486456540459080E-002 -0.140449161097405      -3.546417639642831E-002
 -6.098425736837345E-003 -0.505891088630343       3.343509681405434E-002
 -6.404012570104683E-002 -0.388606724003713      -0.522280139301350     
 -0.135230796904496      -0.161461773737224       0.397281620601551     
 -0.374467626811677      -0.233144524046077       0.113506557579974     
 -0.361053381198232       1.179804238974914E-002 -0.151444176439925     
 -0.338975951859017      -0.162644061670393      -0.580510326379828     
  0.271843370428539       4.469441622513699E-002  0.388214103639980     
 -7.863166361471616E-002  0.661588171208021       0.578142532956578     
 -0.227193337568559      -0.125820474401591      -0.198776513177168     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.48575712629189        11.5016182310494        4.02093273638388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.05067768649109        3.55380729760527       -2.35302509910100     
**************************************************
     Configuration num.    506
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.032699572064849E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12066695514844       1.634613456823946E-002 -2.600907362485359E-002
  5.182567458350937E-002   7.94538430741784      -7.774047576081831E-002
 -3.667731632467034E-002 -4.192913549714561E-002   7.80304430805583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00794201751414       0.363831222510384        7.67342876381909     
   3.01811525421294       0.413139655180940        7.67865465553268     
   7.10852777681211        4.33871583474631        7.63282467438067     
   6.83580724215178       0.195951707231418        3.82358863626880     
   2.93054141070518        4.56481530715924        7.72199856564956     
   2.70451809929993       0.214254020741693        3.73421710673174     
   6.75087787935005        4.12195409746689        3.79968118796199     
   2.82127336509572        4.07988021883304        3.74837199518018     
  0.879081770349391        2.29488371936157        1.81288082727763     
   4.93511031800237        2.35296821298799        1.76731633366545     
  0.859320814163733        6.24777486633694        1.79546322157912     
   4.96856013771713        6.25302071048108        1.78486124694205     
  0.844992358452691        2.25733756215961        5.80035176834694     
   4.89606789146483        2.23830383263503        5.74452556423416     
  0.876919564287751        6.21052885933899        5.64238141381390     
   4.93633955868645        6.20428558725892        5.62902166376661     
   1.04906733546169        1.70890572836152        7.70191756614145     
  0.471460704598546       0.243310885871027        2.13367188481509     
   7.08402139382184        2.62385314031401        1.50516520933270     
   4.38846390390377        2.57516657460795        7.60772434915598     
   5.24289471028853       0.284071466177022        1.47230355626793     
   2.72779593161190        1.99128027453298        2.02852082337312     
  0.390875093905002        6.42222681387920        7.67333732789009     
   1.19684322653197        4.26997631309199        1.52828011261486     
   6.91835575882180        5.88051360351508        2.17142351741549     
   5.18888810908940        5.76461844746985        7.63505999926784     
   4.58411138216244        4.24964060760694        2.10504792288838     
   2.93637812575406        6.62044044284577        1.39316277801957     
  0.643962225417328        2.73346569534988        3.84813864232935     
  0.552062794833508       0.429179793779356        5.42301992322531     
   6.80443645322271        2.52597761963322        6.08031428362944     
   5.30900838930795        2.07558453815041        3.74541280685649     
   5.06841975795458       0.188630976824062        6.13281018610449     
   3.02226760407491        2.02060340755670        5.27255798308329     
   1.38945993046137        6.08709843938780        3.69698085239634     
   1.15390625428127        4.12044510177197        6.17986557416952     
   7.10548718616489        6.01730698070791        5.38527991886106     
   4.65849672858513        6.74829452921640        3.67987041779138     
   4.70888240174388        4.31688713177662        5.19579768571860     
   2.79452082239340        6.47799408814462        6.05416794481400     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.471857013719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.166963219694241       0.260816192992260       0.213775726362769     
  0.216479174197479       6.409414923692974E-002 -2.795408215658559E-002
  0.139214828109052       0.112851550868932       0.457726018833515     
 -6.066769526461683E-002 -0.154501037904199      -0.539622253248572     
  0.311504224370136      -0.641356118111563      -0.239835425265991     
 -0.224729478527746       4.022686448087352E-002 -1.765469753558430E-002
  0.368343656049210      -0.184707840908032      -0.519660244492406     
 -0.521844700272468      -0.183301587766512       4.659692376503309E-002
 -0.853994042177909      -0.193150382910834       0.120747442047459     
 -2.926180412913347E-002 -0.836989193892724      -0.197672917192450     
 -9.881098735435155E-002  3.902787267520851E-002  0.148249919110360     
 -8.148794614643748E-003  0.183336182120461      -0.153001390599438     
  0.262817533844179       0.266358807469286      -0.408947773562435     
 -0.239354113219311       0.427490417701332      -0.501811436879365     
  0.436231328525628       0.282929535637741       0.657543593433020     
 -0.262769884037830       0.561088196217893       0.399547554984211     
 -0.288369868732028       0.394043581186373      -0.519590831126705     
 -0.124785162142088      -0.365601095686078       0.468241934470314     
 -0.241561945369639      -9.342625177792645E-002 -4.438234184868867E-002
  0.247235527011321      -0.139975391178694       0.411936328888249     
 -6.038237849538498E-002   1.26104905706565       3.960403377811535E-002
  0.798180293820916      -0.179133239269992       0.613799608628148     
  0.237747618100259      -0.231833521364979      -0.136739234053294     
  6.689534672483979E-002   1.10251327613532      -0.135752431188780     
 -0.444401638474048       0.384364947975255      -0.146466129458857     
 -4.645289076405706E-002  0.110322317178764      -0.207575663977512     
  1.502410618184162E-002 -0.169271365348284       6.724253311914978E-002
  0.688398981623472      -0.261016276480939       0.265490533693790     
 -9.990778161603051E-002 -0.161339512100909       3.422291614013695E-003
 -8.201014183522082E-002 -0.804808411393897      -0.319707629319119     
 -0.107455461109306      -0.228804228947309      -0.113666911914989     
  0.213277040883734      -0.369080565717599       4.150946796990421E-002
  0.397911731589351      -0.314369917690710      -0.293068806765994     
 -0.214644463441731      -3.370911679244309E-002  0.343681713659790     
 -0.206996479606505      -0.280774555615298       0.329802910431767     
 -0.283822494652437       0.220104633268391      -0.241033394153609     
 -0.377812538137416      -8.353609588562827E-003 -0.461470993543924     
  0.429565581888139      -0.290466479102801       0.356766383502609     
  9.274094434184033E-002  0.562847501960316       0.480438614176097     
 -0.237171796791555      -0.172150730190725      -0.251834864897248     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0849860366246        15.4221807360685        4.37857975710687     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14253837012750        4.93552896975080       -3.14188243652396     
**************************************************
     Configuration num.    507
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.037561889141532E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12325356140522       1.419139280944781E-002 -2.185708517050440E-002
  5.183602119069484E-002   7.94348018453489      -8.260155978309264E-002
 -3.668168486046815E-002 -4.193412956290150E-002   7.80397370752690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00674752813484       0.361667819392705        7.67684727663555     
   3.01941719549990       0.415199803355945        7.67846638242609     
   7.11315677605177        4.33758054709400        7.62663629916913     
   6.84130543065447       0.190252013592750        3.83604888677553     
   2.93331912515369        4.56111763749854        7.71864168628234     
   2.71061196584695       0.218151919033173        3.74247237463808     
   6.75244274146466        4.12172345740277        3.80014673926793     
   2.83113530424988        4.08159023527809        3.74301426728178     
  0.883750195129459        2.30999546185655        1.81783502046328     
   4.93215594580094        2.34392592903017        1.76804419250512     
  0.860369216278840        6.24917430857195        1.79490608140742     
   4.97157562792808        6.26510624054914        1.78320402009114     
  0.845153770166711        2.25825000636568        5.79237013840177     
   4.89967962099217        2.24693621714371        5.74846715004215     
  0.888406250190986        6.20468596437425        5.65007575721013     
   4.93055972375271        6.18712563175294        5.63207828657436     
   1.03795496488913        1.72645158914720        7.70261107843293     
  0.463033842651322       0.268929390282736        2.15470142757035     
   7.10700023839367        2.63435433898330        1.49485501767643     
   4.38579907882045        2.58187370429963        7.61618891922513     
   5.22643271165292       0.283045546254398        1.48982625683853     
   2.74664716229763        1.96916864010763        2.04412580226035     
  0.393688822402940        6.41284722701712        7.66952514855845     
   1.21809821462919        4.28543907566504        1.50091176091549     
   6.92002123735024        5.87464381513382        2.19768942130188     
   5.20284677823143        5.75220881893544        7.61940486709162     
   4.59540610207690        4.24602041143498        2.09510112575743     
   2.92092999313923        6.59223212190396        1.38004485299596     
  0.648643698671290        2.74581392216819        3.85558678133469     
  0.538036933806368       0.449278760314778        5.41610021482902     
   6.80789201123812        2.52099376637618        6.08370530094368     
   5.29047989578064        2.05263692124082        3.74371924827841     
   5.03358853384155       0.172482230064189        6.12533712309123     
   3.02272528562499        2.01477956846021        5.29367735085600     
   1.37127900015223        6.08580727193139        3.69540864258926     
   1.13882130760806        4.11223167992707        6.18591224582775     
   7.10712570249394        5.99966004159063        5.36668009970422     
   4.65206644443116        6.75560183577676        3.69087177944384     
   4.69486477151849        4.32503041711288        5.20441502459612     
   2.77873032018406        6.47099213118450        6.05222673493753     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.469620982287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176306390765569       0.308347931471124       0.202621308630573     
  0.106979995914414       9.482612032386828E-002 -1.286654251942861E-002
  0.189691112745337       4.772078247246720E-002  0.469242228901692     
 -0.132351407647975      -0.205988918113796      -0.519552028783186     
  0.331424802048433      -0.666511083774530      -0.314121603664754     
 -0.222841498859834       3.668075840336322E-002  2.591381509783851E-002
  0.347381466945575      -0.233128689887152      -0.503453804086632     
 -0.560705014187165      -0.153121038555658       3.088543463988547E-002
 -0.682724800741335      -0.326311528907757       4.724438758863048E-002
  8.537605480535872E-003 -0.717124934729034      -0.137570263460907     
 -0.127867626450837       0.147384845562179       0.146020093611444     
 -6.871784795228392E-002 -0.132915321400351      -0.105542670670203     
  0.274165535511486       0.436922965237747      -0.228433371873422     
 -0.336593457368438       0.233228320785075      -0.479914854430030     
  5.180438014168564E-002  0.222655651620253       0.442142829121179     
 -0.216394065307749       0.879822515933851       0.345566294256746     
 -0.157274504152137       0.211083910277606      -0.474181903392155     
 -8.465377543244970E-002 -0.592799177403405       0.286770112798803     
 -0.436222719500543      -0.133049917910432       7.119269482743305E-002
  0.341612590873381      -0.271894726348246       0.411957346004438     
  6.644483208000715E-002   1.31227865194961      -0.175252883693387     
  0.487855564562941      -1.559871789715410E-003  0.497251546367199     
  0.127675581161256      -2.376489582917056E-002 -8.088394293541643E-002
 -5.995429524201848E-002  0.861377657581690       0.119035881560229     
 -0.375336690778720       0.513574210489760      -0.325662768628278     
 -0.110621375875250       0.252437359213687      -0.137401608066158     
 -1.438919490460307E-002 -0.175427682152623       0.168787973609588     
  0.796088291616987      -3.979785717198213E-002  0.314941426388564     
 -6.497609538495509E-002 -9.408297283671335E-002 -0.182246460365431     
 -4.033984869490318E-002  -1.09782141105463      -0.229321117228644     
 -0.209941674099600      -0.258806269947199      -0.152495959268732     
  0.290134110355751      -0.177585317189403       4.275569052531155E-002
  0.613703126441285      -0.218035963083737      -7.842800880825555E-002
 -0.266748963278939       4.962436648304454E-002  0.290136025834045     
 -6.003209349556551E-002 -0.293895209645823       0.332979318909153     
 -0.192751695783038       0.340900880564742      -0.268732178682395     
 -0.248494681455534       9.558578309974163E-002 -0.290773464926417     
  0.415996529031045      -0.444030779285938       0.307326770771827     
  0.129092334027281       0.325753101335517       0.355786410745591     
 -9.918471119777911E-002 -0.130329054697513      -0.220678432713413     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3890221110113        17.6779099817864        5.05785979829530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.50069305772298        5.63413176361249       -4.23431975600196     
**************************************************
     Configuration num.    508
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.037561889141532E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12595795193649       1.325444413805087E-002 -1.803998702888683E-002
  5.184278523630009E-002   7.94184264121567      -8.632468883164390E-002
 -3.668525868815007E-002 -4.193821512640634E-002   7.80473403403241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00578811589804       0.361933088745486        7.68007068156503     
   3.02135340347913       0.417682922378775        7.67809833305974     
   7.11867619822110        4.33718748159804        7.62108491692013     
   6.84661479156046       0.185551889222369        3.84668485247256     
   2.93696654812525        4.55657183658908        7.71469546713715     
   2.71606223350604       0.222484253301297        3.75043729196182     
   6.75561975444186        4.12218226703055        3.79997398244022     
   2.83975450271832        4.08392764032049        3.73795485234835     
  0.885351106761320        2.32474938231964        1.82383884962330     
   4.92871866148867        2.33249263824819        1.76706260652201     
  0.859819493491876        6.25165096248403        1.79543251273254     
   4.97434085103728        6.27899677920487        1.78164375870684     
  0.846896814282368        2.26039684830542        5.78258076038090     
   4.90197546900560        2.25710790021423        5.74971336286121     
  0.898397136598399        6.19967465547642        5.66080679150862     
   4.92279486031338        6.17487833808951        5.63596694648948     
   1.02506292421119        1.74847826767040        7.69610828527604     
  0.453887401105428       0.293481690000226        2.17930423318091     
   7.12530378392435        2.64393559534299        1.48363398442622     
   4.38763645452963        2.58661722323180        7.63151588176221     
   5.21076819139187       0.294330485105548        1.50492871088902     
   2.77298388149394        1.94775019403948        2.06624239570374     
  0.398721432404971        6.40361172109127        7.66700779651446     
   1.23938294150689        4.30696583404282        1.47487760248885     
   6.92040199834158        5.87722381035386        2.22058962016838     
   5.21526703396471        5.74518278935697        7.60186542326010     
   4.60606168567005        4.24790604697472        2.08695804010499     
   2.91103437159678        6.56610365335807        1.37147767412841     
  0.652573064773640        2.75628363298601        3.85944438425341     
  0.524548244330274       0.456426072561426        5.40666901232259     
   6.80778337740751        2.51412468702855        6.08253844014144     
   5.27595327483985        2.02872827475447        3.74302013901368     
   5.00747049429217       0.154953768662174        6.11677487478263     
   3.02064485027735        2.01108607458799        5.31994680390842     
   1.35324079871071        6.07994587133913        3.69954059971546     
   1.11995067772605        4.10939197929283        6.18758265174421     
   7.10577583124488        5.98359565081879        5.34546405427620     
   4.65185194628590        6.75723495385424        3.70638468640361     
   4.68401240964124        4.34067384472213        5.21884883582719     
   2.75972036380546        6.46314224415575        6.04722473748037     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.444823773971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186667772014894       0.341319078984351       0.157670361283245     
  1.558180791138263E-002  0.114295504945125      -1.784393223589194E-002
  0.197744243363215       4.997638983266476E-003  0.436962721495512     
 -0.223581541087219      -0.288157011506903      -0.455374497514940     
  0.375809135282625      -0.672762791285751      -0.402090114123139     
 -0.201249602571492      -3.195105291910399E-002  0.104970259933106     
  0.291904229384542      -0.225176874797650      -0.468648923674538     
 -0.553991374035871      -8.944394878064907E-002  2.289362842132003E-002
 -0.440970882155576      -0.453619547859696      -4.484301497625250E-002
  3.825505028316308E-002 -0.496667610906311      -4.026050713866624E-003
 -0.119683236688777       0.228712430795478       0.187535531765979     
 -0.111523647191459      -0.404242834153695      -4.718893382494341E-002
  0.229644872199150       0.475009707479147      -8.837934804735126E-002
 -0.405919955580563       4.833481079836605E-002 -0.407067564238328     
 -0.400944702820973       0.159002585623661       0.173383396775218     
 -0.105244656911929        1.19714448103085       0.294503381680005     
 -3.539379646446086E-003  2.462652211584213E-002 -0.339090953549327     
  2.003328435981230E-003 -0.788612317781597       6.918573088972657E-002
 -0.560217705797904      -0.153017334506117       0.191520562859812     
  0.400758202134628      -0.385026199823121       0.328047910266909     
  0.166383964316802        1.23259992858573      -0.363015906576719     
  6.262814263263672E-002  0.199484695385728       0.318704610992492     
  1.144452354780313E-002  0.183419912740623       9.278558177038331E-004
 -0.220261580779291       0.562736120026479       0.373232529006336     
 -0.311393260242829       0.598540003261019      -0.500727489501934     
 -0.171179959143088       0.364934726938595      -4.313356088015673E-002
 -3.811599210445965E-002 -0.270959856167905       0.253400222916801     
  0.882441638438381       0.200794589421714       0.351638083787723     
 -2.373391450700472E-002 -4.151310822840071E-002 -0.333004294420056     
  4.945638779291514E-002  -1.15399141023040      -9.923443235612572E-002
 -0.256537343965729      -0.254558813707086      -0.165442036951361     
  0.314617736240779       4.102903026763239E-002  2.227976207116383E-002
  0.740190956069809      -6.442386767716342E-002  0.141084388431537     
 -0.297486470222841       0.117146189192705       0.217501714590151     
  8.190026740899344E-002 -0.287988112004433       0.216103257636144     
 -9.113627278182820E-002  0.394559407369917      -0.277525203896655     
 -9.475162355350070E-002  0.179429144786593      -9.021643123116233E-002
  0.333653751426827      -0.517615482888757       0.214529498577307     
  0.105195711601143      -5.443616785138278E-002  0.189420218589444     
  0.135738752427463      -5.487733575596059E-002 -0.129463695668817     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7148617073798        18.7935807871945        5.74788491213975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.83851314103843        6.11774550340225       -5.46787192641967     
**************************************************
     Configuration num.    509
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.037561889141532E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12852532070107       1.175701533928435E-002 -1.498123049926580E-002
  5.185324670453195E-002   7.94131627188329      -8.929769668677517E-002
 -3.669338483372922E-002 -4.194750485349837E-002   7.80646285937648     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00506168230965       0.362631828925355        7.68372387602161     
   3.02383243348530       0.420151494806676        7.67826959288914     
   7.12454894765413        4.33661700134465        7.61704159972668     
   6.85096905833938       0.180503997996432        3.85631918584627     
   2.94087228423851        4.55118433942203        7.71092878486048     
   2.72131128326358       0.226650203023129        3.75886077077676     
   6.75895497209020        4.12271967249348        3.79953189643773     
   2.84783368030311        4.08639089797718        3.73333782006507     
  0.885398188277205        2.33862759269141        1.82984898324650     
   4.92497493970561        2.31940628644059        1.76593288193438     
  0.858604668770075        6.25515094548560        1.79741573707029     
   4.97712420686238        6.29216184179488        1.77995280398405     
  0.849948951227641        2.26440559383132        5.77268425232407     
   4.90244583715212        2.26726085873961        5.74906777875936     
  0.906005110700931        6.19625991525415        5.67383637812592     
   4.91390901561971        6.16856668952356        5.64168882094418     
   1.01015763233000        1.77048809788540        7.68366949210261     
  0.446345104303001       0.312557548497727        2.20527977018226     
   7.13601029622541        2.65131396059455        1.47255615339253     
   4.39521351565718        2.58441927831752        7.65217479144113     
   5.19754261764709       0.314394886598286        1.51558389346353     
   2.80116516210808        1.92941589055192        2.09253963099684     
  0.404948189775522        6.39616051028814        7.66486133829070     
   1.25878793238161        4.33000551997496        1.45460844612039     
   6.92086406039247        5.88699207275661        2.23800004106570     
   5.22509173817747        5.74566465124089        7.58281519742914     
   4.61746939012114        4.25293086038453        2.08188368046816     
   2.90993461524607        6.54322400930461        1.36893635475147     
  0.657042677007798        2.76664870913528        3.86037912913402     
  0.511271985693389       0.448038237059769        5.39708518233788     
   6.80205780068291        2.50266638404400        6.07662381004936     
   5.26531334883006        2.00550387242462        3.74266617376475     
   4.99119677144530       0.135927071874222        6.11098089983736     
   3.01460999968407        2.01104788597304        5.35226593261590     
   1.33737018859087        6.07046153191165        3.70912533163472     
   1.09821404599960        4.11102086458615        6.18779681411277     
   7.10393687869196        5.97104244448532        5.32318968368275     
   4.65851863092117        6.75052339556846        3.72442871795668     
   4.67574109784941        4.35771560557168        5.23655043879790     
   2.74237399312525        6.45497769691327        6.04071044078140     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.393012879831     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.190643234150934       0.360930198258054       9.060091371367388E-002
 -5.137817111236444E-002  0.108287235542925      -3.404584127465459E-002
  0.159560419474423      -2.014798181481975E-002  0.374362589721249     
 -0.315789579715405      -0.387509500561056      -0.369893380269599     
  0.440061810498259      -0.657412648865612      -0.476777362078096     
 -0.166470882279390      -0.166128864473580       0.208052818799920     
  0.225358084104566      -0.162409713626347      -0.428263220635740     
 -0.522570855982875       1.488626884425126E-002  2.422622825018950E-002
 -0.253223711361835      -0.565159974545769      -0.138013927603400     
  9.310513269469151E-002 -0.218016401116438       0.168431618264858     
 -8.529069612836949E-002  0.285130260293531       0.259113474972202     
 -0.130263649905643      -0.592307742516009       1.545632806753342E-002
  0.120356812021775       0.323499665489046      -8.225169928602194E-003
 -0.453014536469004      -0.121161917035021      -0.302945365476150     
 -0.851515643884114       0.121073225984235      -0.125759074819925     
  4.894525604875275E-002   1.43352778802818       0.224569327728949     
  0.151839891868087      -0.136615576361272      -0.138111268949523     
  0.123490649756587      -0.914072443579040      -0.158765341310491     
 -0.590146364832532      -0.162891703836140       0.305747747916448     
  0.400909372686299      -0.434909707715690       0.196820581010613     
  0.236078962644006        1.03229666009736      -0.505534581778461     
 -0.352234343346189       0.390218034722138       0.111009644759191     
 -8.833754568395411E-002  0.359432523467295       0.117759147145417     
 -0.377622915331780       0.274105078889611       0.574144883754670     
 -0.296394848840707       0.629017539964626      -0.661918857437760     
 -0.202820643154677       0.408440640050708       0.114421113967056     
 -6.424344186589638E-002 -0.440295858883726       0.303351801955667     
  0.952556406885759       0.424548312503555       0.360141784123635     
  9.231501511048531E-003 -1.628714624903097E-002 -0.420097672129747     
  0.198259699749161      -0.925944620629858       6.380400415831493E-002
 -0.220556197405152      -0.205664159465202      -0.150670539038933     
  0.284362537302298       0.252674882211780      -6.257299404626363E-003
  0.774793353755217       0.173584734048258       0.329053660783649     
 -0.290866827749465       0.143573484345579       0.117860162415640     
  0.217173775802048      -0.269531449945570       1.250049891147095E-002
  1.247407868297471E-002  0.387646531760872      -0.267882547750914     
  3.441793681524628E-002  0.220323226280790       0.117450063729594     
  0.182196317149640      -0.490576932006252       7.387481079833418E-002
  4.483837199543486E-002 -0.506359978749599       2.054943318812752E-002
  0.415017828774533       3.583374218007172E-002  6.323555710494315E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8506999248365        18.3885925358264        6.23286915436974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.31767619917549        6.30290629054178       -6.67446357725885     
**************************************************
     Configuration num.    510
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.037561889141532E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13093630115991       1.013458283312070E-002 -1.366498769351280E-002
  5.186326270951958E-002   7.94138983394698      -9.134235870698151E-002
 -3.670312960112165E-002 -4.195864497260043E-002   7.80853604409484     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00497994561540       0.364152128478598        7.68611801472044     
   3.02568813704259       0.422460887413070        7.67870390068019     
   7.13061859789786        4.33608587086728        7.61342494226767     
   6.85498225453232       0.174496935473559        3.86369000160791     
   2.94512189243220        4.54515102642550        7.70622165087124     
   2.72639946894636       0.230391178203028        3.76736432451810     
   6.76263335890886        4.12274096779717        3.79763569338993     
   2.85518845466664        4.08888335814169        3.72892772743433     
  0.884847584197526        2.35028737861640        1.83470168082900     
   4.92166439433360        2.30579389687017        1.76404087880192     
  0.856872037824713        6.25964649144126        1.80061708707398     
   4.97893182720113        6.30412848836691        1.77754171365290     
  0.853845618348970        2.27039712859104        5.76389873654732     
   4.90060803482538        2.27714027850239        5.74730876857073     
  0.909525683213172        6.19442015737856        5.68672349691185     
   4.90388380785139        6.16804238195561        5.64790819330067     
  0.994414401031736        1.79153802226909        7.66814661091380     
  0.438914830908208       0.322616116696334        2.22800418789672     
   7.13952083877925        2.65808431380558        1.46380078731783     
   4.40654423080829        2.57646899082118        7.67359964274753     
   5.18866710101362       0.342971821745693        1.51979690103006     
   2.82429035000501        1.91683658359380        2.11865024235372     
  0.409744254319322        6.39371603480504        7.66455670562428     
   1.27481594674333        4.35219954518264        1.44244075873611     
   6.92249912384161        5.90525034142681        2.24592651242842     
   5.23136390758959        5.75483940150111        7.56489657086697     
   4.62895012971012        4.25746908779254        2.08025083009258     
   2.91831253711735        6.52843746463747        1.37242753011976     
  0.661863188940796        2.77572272276708        3.85740326885446     
  0.499736569329148       0.426139543992091        5.39004939891394     
   6.79013390068462        2.48819053223084        6.06717922523872     
   5.25948701618546        1.98631879886309        3.74124797531415     
   4.98590707171407       0.120146947320904        6.10881070049081     
   3.00481251628654        2.01301318362309        5.38681865980469     
   1.32844856972985        6.05714125643823        3.72273877949034     
   1.07836901540471        4.11678779574040        6.18474211546431     
   7.10350894836421        5.96320184585074        5.30305511070203     
   4.66894380746160        6.73727099518494        3.74325116271908     
   4.66755417418135        4.36866915437857        5.25307991667617     
   2.73272342234440        6.44712943391825        6.03411437443347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.344321393095     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177143228586031       0.366876533620965       2.183989602076486E-002
 -8.799345706055557E-002  8.414400113718190E-002 -5.892325858333198E-002
  8.413170401741445E-002 -2.065304088671649E-002  0.312911094652077     
 -0.410475658620533      -0.465292804742924      -0.284717498548202     
  0.501101003638893      -0.612316368557743      -0.498743952682370     
 -0.136444434861706      -0.329642022930684       0.309882855903706     
  0.146697129107408      -6.144933834898355E-002 -0.407051947177709     
 -0.483362574306472       0.132689676500176       2.313793637430414E-002
 -0.166162311874949      -0.646850801366161      -0.211433392366764     
  0.159041947941909       0.111614534257777       0.371995048145142     
 -2.674892678925693E-002  0.312909927648882       0.345414781408454     
 -0.118134069771367      -0.674526994889671       8.263345841542745E-002
 -2.731869523045708E-002  4.239771370835361E-002 -1.955399343793462E-003
 -0.492725148303670      -0.274574781111278      -0.211519081629048     
  -1.16002535291600       0.120760154910687      -0.389684463170638     
  0.206131676061793        1.51175208837086       0.138544163605951     
  0.283080640046547      -0.253109918299333       8.262177407783999E-002
  0.270683729829990      -0.955796026284109      -0.360641546174312     
 -0.543040982968984      -0.162314424924060       0.390977216374388     
  0.342704120023332      -0.415289762883312       5.088149545987810E-002
  0.269843419271438       0.695695620322178      -0.590503407804165     
 -0.665040596611568       0.531253013489447      -8.794017733157915E-002
 -0.144590454324540       0.463030014824274       0.221344451257227     
 -0.496406715687855       4.407057947128245E-002  0.676800415164846     
 -0.326788147934686       0.578897513721586      -0.758236292509476     
 -0.193383196888651       0.368675396582643       0.312012760407931     
 -8.594916114228637E-002 -0.609739777317518       0.309870107999258     
  0.972957335365074       0.581491998884862       0.330663378827908     
  2.106121277944798E-002 -2.269855430117721E-002 -0.425084314501585     
  0.375895197860160      -0.502856857594535       0.228091012548783     
 -8.702031262118874E-002 -0.113648313066733      -0.118313458617868     
  0.215081461994523       0.416422649776468      -3.007251157409084E-002
  0.731308205088267       0.438183514750383       0.455224939625292     
 -0.242722125160378       0.131952028529081       4.912634761556917E-003
  0.308260560723190      -0.229916901606120      -0.232896137985762     
  8.918097933260173E-002  0.335899936103406      -0.235353491968094     
  0.108744970038290       0.206037581390629       0.289145774580714     
  1.261145807170258E-002 -0.389229255902843      -0.117885062391556     
  3.923851162688290E-003 -0.853879929237503      -9.143979769530604E-002
  0.611847083989394       0.117473310454022       0.152006189245646     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8180709092263        16.5979123150859        6.44274195931253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.66710675506658        6.18684597778132       -7.51965600575417     
**************************************************
     Configuration num.    511
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.037561889141532E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13264207790793       8.641992147636932E-003 -1.306700695792317E-002
  5.187448142712283E-002   7.94188131866477      -9.306461501314503E-002
 -3.670790637621801E-002 -4.196410573337044E-002   7.80955229586716     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00546935029048       0.366760259979328        7.68684963748224     
   3.02661955105641       0.425048337945372        7.67808103565436     
   7.13627177852418        4.33540102741877        7.60954162282313     
   6.85786449280076       0.167339504911743        3.86964466646008     
   2.94903840866959        4.53842840951629        7.69928536414173     
   2.73097354583516       0.233712231354489        3.77649989754011     
   6.76672762102621        4.12261198326489        3.79415642261413     
   2.86155963715164        4.09121285326628        3.72335620570456     
  0.883454718672729        2.35987810849289        1.83832659782049     
   4.91762854829097        2.29325914214420        1.76246773337601     
  0.854297580398537        6.26560758712172        1.80474785952197     
   4.97978123538991        6.31439445619524        1.77518050054708     
  0.857336586960120        2.27754156470420        5.75513614263553     
   4.89663565319511        2.28581991433408        5.74372933887314     
  0.908521058303467        6.19377814805063        5.69729157233889     
   4.89350672011276        6.17370157471038        5.65342732292595     
  0.981964709487805        1.80831745792507        7.65121572371690     
  0.434246984710815       0.323182539510138        2.24754973572817     
   7.13410546807708        2.66357678424678        1.45880836515096     
   4.42195818644760        2.56237880197679        7.69296586210754     
   5.18308541475057       0.373768878414467        1.51564272851365     
   2.83940772089189        1.91051555617434        2.14349153369045     
  0.411817614495032        6.39825952970832        7.66396441271567     
   1.28407712089456        4.36986949192944        1.43947601655250     
   6.92584199935646        5.93047863562796        2.24479606713897     
   5.23371996778546        5.77008748283261        7.54969119179467     
   4.64076486413071        4.25963314930659        2.08332861283139     
   2.93283406870732        6.52384238940184        1.37901393258454     
  0.666246014484644        2.78546884801012        3.84909703050678     
  0.494662457959114       0.398445402749902        5.38578915268308     
   6.77371983709593        2.47286441700568        6.05502783710067     
   5.25638365549020        1.97333700995956        3.73894839402798     
   4.99067501133699       0.110725818089743        6.11173621394242     
   2.99244282676285        2.01576979076644        5.42004538671845     
   1.32646289380610        6.03835687659929        3.73521091978038     
   1.06043028322727        4.12681788181975        6.17872428899960     
   7.10455681219946        5.95981348156155        5.28628502895393     
   4.68134645879429        6.71799438018974        3.76020227050817     
   4.65921043102231        4.36936016135931        5.26618769504992     
   2.73136275612799        6.44156475391598        6.02868489025574     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.333384579637     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.137604332388093       0.367535707468600      -3.062162964052538E-002
 -9.711749747723193E-002  4.560190446791879E-002 -7.122876338449746E-002
 -1.864346671987838E-002  1.640265698552699E-003  0.271806836192602     
 -0.489509942417199      -0.496765886620171      -0.212722948121563     
  0.542321928724816      -0.540976264335334      -0.451289560018295     
 -0.121767716366336      -0.492522379658990       0.377950986765208     
  5.286467500800787E-002  5.367700780934669E-002 -0.409050932413455     
 -0.438664709949042       0.242989835636134       2.660076255028877E-002
 -0.159167555140394      -0.715872577482678      -0.266663046365805     
  0.246001651875305       0.453750653920632       0.580371113689459     
  5.215459169327506E-002  0.304737158843030       0.412126463947482     
 -9.067485999567848E-002 -0.694102552794007       0.126333998519909     
 -0.164288994358323      -0.223434839356780      -3.321207600172391E-002
 -0.529567923712940      -0.401400339786259      -0.130768609773883     
  -1.25237892924210       0.155450744751659      -0.596873780321869     
  0.334076966184931        1.34442124738856       4.589386725249972E-002
  0.353959430696720      -0.300664788980518       0.303873675499595     
  0.407670624826201      -0.914278782013537      -0.510667933859335     
 -0.418072599199768      -0.162319310084928       0.437057770862357     
  0.221530961060811      -0.312409259573124      -0.103187771008143     
  0.283507428349214       0.256677184821718      -0.598662014445515     
 -0.858239157628869       0.619714724528584      -0.258907777077067     
 -0.156698127456766       0.483005350332270       0.304115454326430     
 -0.538754968099407      -8.554668518422089E-002  0.647775046330148     
 -0.381162893509610       0.464684008164324      -0.783541283442282     
 -0.156605216272824       0.264077222571027       0.498847117185691     
 -0.107790929831461      -0.709349076709376       0.265538520918747     
  0.925636517548437       0.635503130786071       0.276934771595088     
  1.319555916107587E-002 -6.740249802230251E-002 -0.347468637436362     
  0.515728880795242      -6.779387370971242E-002  0.334129932141415     
  0.131783338215623      -3.418510838871461E-003 -7.973740339069048E-002
  0.138337912218654       0.495293369823970      -5.034470205815698E-002
  0.642020909524465       0.656081864518416       0.487051010450072     
 -0.164689695384117       9.810510636130225E-002 -0.106952441482955     
  0.347662734863137      -0.152847995387945      -0.428705119156942     
  0.142907347167167       0.242506511637696      -0.183758144245957     
  0.132586175828528       0.164802610656499       0.411425953971782     
 -0.147635340125501      -0.227378073677729      -0.308500041189693     
  8.680241842949360E-004 -0.939280291315113      -0.110747030061575     
  0.659984896418724       0.162977905715968       0.266419506577141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7453158867638        14.0242281136636        6.81260407035842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.62556592301414        5.85052718854051       -8.04900162399505     
**************************************************
     Configuration num.    512
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044667656203122E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13244062183087       6.206093801274267E-003 -1.394989765194665E-002
  5.191593098611924E-002   7.95302770076828      -8.647453323937401E-002
 -3.678952683606493E-002 -4.205741341404026E-002   7.82691692688259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00639252934321       0.421859520229764        7.69936953321569     
   3.01925039160452       0.442156833844508        7.69058707537781     
   7.15567977574938        4.34733531564472        7.61727414295248     
   6.84521827790597       0.111248712592764        3.90787803882066     
   2.98542207687551        4.47233676057021        7.65617149122655     
   2.75311007808395       0.226901503973107        3.85911857178637     
   6.78921722561109        4.14153314607050        3.75367909802435     
   2.87164737207466        4.12935094951924        3.69445431313021     
  0.848124417862127        2.34095529809144        1.83497285512880     
   4.92640478414806        2.30429752444245        1.82748585559491     
  0.857214990049933        6.32312731499322        1.88981480203248     
   4.97136810485448        6.33411907841280        1.78112903470008     
  0.850251180800806        2.28165375314475        5.71405315251606     
   4.83245522004506        2.29695340500408        5.73766796671794     
  0.839722597718873        6.22922397993004        5.71906625347097     
   4.87666086514883        6.29295683421556        5.70701928416914     
   1.01950963065606        1.85443606689915        7.69883633096468     
  0.561904531188187       0.199926338905459        2.27882309888183     
   7.04423948157804        2.68147855911083        1.54460672446029     
   4.48839927674410        2.51224271493277        7.72827136980591     
   5.21764302452252       0.407835683120825        1.39225615947091     
   2.70106713266302        2.03165981497322        2.21210969776365     
  0.416424192697352        6.52711542411208        7.73450899172893     
   1.21660225684656        4.39864291676928        1.52219500894974     
   6.85103540378127        6.13453139641379        2.08627627399875     
   5.19022810511975        5.88074681728439        7.63925387935396     
   4.68160429254970        4.17197069741437        2.15264811185108     
   3.13633099996411        6.67404195017696        1.48070147362457     
  0.656501211166570        2.77032468621516        3.79905636504442     
  0.653171413919216       0.332813258374662        5.42352794937865     
   6.79575214806378        2.45171833089625        5.97129174281899     
   5.24148615188856        1.99637673834634        3.72863447620585     
   5.17380407340635       0.255397625436338        6.17292282434655     
   2.92976740158551        2.04767320182969        5.54050207938427     
   1.39591798643405        5.96971090565417        3.76147674223547     
  0.996215338327694        4.21714483544424        6.12575266898722     
   7.08846116411406        5.99927169316344        5.34625025418903     
   4.66455918290096        6.61582282804341        3.77032240950484     
   4.67031450096135        4.29904995654809        5.36698250001843     
   2.80018545512236        6.47133049727688        6.10695978183387     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.526046777763     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.178637811751897       0.139577797302792       0.496462139477682     
 -3.013642372355976E-002 -6.795025180247286E-002  0.691299514853075     
 -0.264544795467080       0.244393917108982       0.477734947367329     
 -9.210345546234536E-002  0.293349024607952      -0.566135005580407     
  1.917056157499483E-002  1.181647090093418E-002  0.336856284530375     
 -0.500984630594468      -0.299607951163276      -0.621734859088499     
 -0.189703695948968      -6.313231261272417E-002 -0.246905002371361     
 -0.427448108049343      -1.767921362701958E-002  0.138721426999551     
 -0.337659788918981      -0.217492504696473       0.184469409227512     
  0.100966203949417      -0.554763610695150      -0.605534835889769     
  0.379117015263110      -0.924147767835313      -0.840695347093700     
  0.142127338000805       3.900920031953214E-002 -0.198803529228160     
 -0.330371842650390       7.016957105014578E-002  0.513400899811167     
   1.02969220592665      -0.155907925468895       0.185381716594872     
  0.825961671883833       0.264621966732401       0.152194589157172     
  0.497350974474420      -0.678963860475810       0.307053580148481     
 -7.042466404911964E-002  9.213532706325660E-002 -7.376664102996947E-002
 -0.173593510633598       0.713107465733850       0.399089384660305     
  0.515242427439716      -7.776008212842368E-002 -0.137656255167890     
 -0.280946946566487       0.446971274375786       8.789353489381296E-002
 -7.551299811264113E-002  0.577712116870599       0.549199473594394     
  0.675926564439809      -0.166596437849172      -0.208634771423407     
  9.744764212146861E-002 -0.288628158439378      -0.304714869426603     
  6.528044894446372E-002  0.496026923778004      -0.389310866700489     
  0.267372424311695      -0.671311436530818       0.680817077396501     
  7.527014987376916E-002 -0.467343575925232      -0.439212643072508     
 -0.143813507839611       0.503388900333808      -6.348210088302419E-003
 -0.892280650076329      -0.323528642443778      -0.142892696241318     
 -0.315194639119598      -0.118630666683514       0.232766932295423     
 -0.193844192588975       0.312793306716575      -0.251447889128789     
  8.697399438056659E-002  0.340328705000261       7.485235908711133E-002
  7.193632882966190E-003 -0.244785939794810       0.365744072707425     
 -0.522913668326395      -0.556399210961398      -0.751923567812017     
  0.205450331844374      -3.250182928619876E-002 -0.474613892530028     
 -0.293534067054579       0.470697205554680       8.932759580452754E-002
  0.325050995506971      -0.440735235621923       0.143647587124233     
 -0.157917564817295       0.226790103100354      -0.104121072030779     
  0.115933877869209       0.392181503235261       0.326728422241939     
 -1.116230611797254E-002  0.733916175119111       4.640195159307995E-002
 -0.328275854248403      -2.276480847285316E-002 -0.116287268379285     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6176160985555       -3.39941015385531       -9.73019146388162     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.320896668992089        3.96620914268904       -6.32753402385882     
**************************************************
     Configuration num.    513
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044667656203122E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13138150511097       7.136042409932206E-003 -1.469133416138747E-002
  5.189900626147083E-002   7.95338787087171      -8.234694920142739E-002
 -3.680649233634245E-002 -4.207680820164351E-002   7.83052631174570     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00770460149221       0.432308585186382        7.70243192165707     
   3.01706574849505       0.444945667554115        7.69656161972263     
   7.15384496114157        4.35104065397618        7.62263158987431     
   6.84001577522468       0.105984575042727        3.91078330805099     
   2.99147473846034        4.46185966705352        7.65379397179271     
   2.75370212135480       0.222692972750395        3.87094965752128     
   6.79030315117493        4.14579811449607        3.74714435215832     
   2.86990030606502        4.13564625935825        3.69364438086442     
  0.840023829267291        2.32884798449111        1.83272518882196     
   4.93069731656203        2.30886487579274        1.83827954096422     
  0.863732275663782        6.32284091462482        1.89475525340778     
   4.97144036372572        6.33280788389591        1.78089731259788     
  0.842222098636829        2.27842726909356        5.71338082727570     
   4.83088330633264        2.29308180856095        5.74168859468653     
  0.835911255816208        6.23781506421838        5.72088039071296     
   4.88365617588958        6.30408005093741        5.71922135831385     
   1.02966508167043        1.86328767919227        7.72277987581274     
  0.583752736020493       0.201950768611487        2.29510367925679     
   7.05504108915772        2.67671977016600        1.56197825415648     
   4.48059411265635        2.53094312999595        7.72517776998712     
   5.22188799128400       0.411970276261157        1.39418314771184     
   2.68505283128215        2.05194778471105        2.20668604828894     
  0.423140243490096        6.53348898008060        7.75443009778867     
   1.20327815795561        4.41607960815313        1.51951693384692     
   6.83108107103957        6.13717125777295        2.07821151556940     
   5.18273478403489        5.87696192811472        7.66096058336210     
   4.67722866752610        4.16943451087056        2.16248822524920     
   3.14545304474150        6.69064575396941        1.49280949353011     
  0.638468086247777        2.75074411181034        3.80941309355492     
  0.681998397224680       0.342635416402333        5.42082861350900     
   6.81810527819147        2.47145456129053        5.96670945273288     
   5.24273266994043        1.99157754221420        3.74145286405936     
   5.18479672822074       0.277489465045321        6.14884558643122     
   2.92832138104857        2.04715737044464        5.52862755937061     
   1.39855610852050        5.98361687193089        3.76655720946849     
   1.00624774421936        4.21825724812337        6.12661574784950     
   7.07178977576977        6.01350041386317        5.36197334713348     
   4.65173408247918        6.62479617923656        3.77100697538794     
   4.68168293189491        4.31474292992450        5.38966008061999     
   2.79649440842890        6.47959337669793        6.12383944598172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.496604117085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200326497031002       6.139852057973250E-002  0.530461934368354     
 -7.034766595193985E-002 -9.071591324437232E-002  0.751718384510414     
 -0.178606360574051       0.275389335389473       0.457840624261484     
 -1.890829927609846E-002  0.369571255833586      -0.636539702103046     
 -9.802101884886569E-002  0.108535943714265       0.357839058767721     
 -0.522536101132936      -0.190798635961710      -0.773512160775672     
 -0.169719102445891      -0.100180304757485      -0.133124675008210     
 -0.468757592847808      -7.732885155382073E-002  0.202473420729206     
 -0.188255396116835      -5.572523754631737E-002  0.435772366890166     
  7.687186320060498E-003 -0.657815920651055      -0.715337022209054     
  0.347018831522300      -0.754905686373092      -0.850486385411551     
 -5.418508402951049E-002  0.141763293977631      -0.116626587829187     
 -0.186048551173679       0.220676308859298       0.575865259256507     
   1.09885714121491       9.113407131316205E-002  8.970320351621563E-002
  0.880171619393142       0.190452364776064       0.312434410069918     
  0.394598507521160      -0.737729227055956       0.225183987778433     
 -0.140012185941252       3.360898604734915E-002 -0.342131616104164     
 -0.312072186112553       0.619959467055475       0.352258033900378     
  0.271463926495444      -3.835506504213577E-002 -0.283994927829580     
 -0.147334872927543       0.293602639814766       0.154548802934234     
 -4.268712825514240E-002  0.672043391526438       0.486952196777505     
  0.884626845874208      -0.210650516323136      -0.130726554653994     
 -6.084629533692694E-003 -0.199311278611478      -0.446314730499446     
  8.704694591345163E-002  0.302164531724292      -0.305185785112958     
  0.596382907932741      -0.685069858542742       0.795953734934762     
  0.108622980061919      -0.384975505822802      -0.565313923170113     
 -7.925599376825708E-002  0.527171769020541       1.242713942881544E-002
 -0.999476128046351      -0.356904466347342      -0.198709177363820     
 -0.258077368123853       1.623018397671027E-002  8.320933627661772E-002
 -0.387614955712772       0.190644530401828      -0.158333191043406     
 -9.574901765623829E-002  0.234528439534278       0.176503504815407     
 -8.370997098793218E-004 -0.174952211795622       0.315596234171625     
 -0.485201574796539      -0.705146599376303      -0.540388602998421     
  0.219463824022260       5.520206468549867E-002 -0.353349029362221     
 -0.331120006031841       0.335645228192094       0.115637947914763     
  0.253133077234666      -0.407725418281166       0.120330426034871     
 -6.760331079846425E-003  0.224904707683584      -0.142077028549007     
  0.237833929090282       0.283104892126367       0.378798524101658     
 -9.474001444025203E-002  0.579415966639485      -5.831731097489119E-002
 -0.248247479878154      -2.816760051444497E-002 -0.187378657222350     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1633298102078       -3.16865277840708       -11.5903664236971     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.37307438724289        4.00833136208556       -5.79969765008762     
**************************************************
     Configuration num.    514
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044667656203122E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12694274499692       1.324920757684236E-002 -1.937522096676466E-002
  5.183362902047994E-002   7.95414338421004      -6.728542426476625E-002
 -3.684306704238306E-002 -4.211862003411613E-002   7.83830752586946     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01479402955864       0.470838617196881        7.71306446967703     
   3.00425678477431       0.454738175680241        7.72244204852989     
   7.14811950180185        4.36974414457805        7.64155527994912     
   6.81660040973394       9.646991674599602E-002   3.90928877924908     
   3.01183345229256        4.42704887219890        7.64645626980500     
   2.74900806372688       0.212918661724461        3.89305370265545     
   6.79078460265354        4.16202922119196        3.71858987142175     
   2.85777263628850        4.15511698810860        3.69350070869430     
  0.818923255402487        2.29179421810878        1.83860005646236     
   4.93762428880902        2.30933588376445        1.85635594810162     
  0.896962653908154        6.30929026995489        1.88408951180103     
   4.95898967261164        6.34107915878609        1.78312161750174     
  0.812288929090724        2.27724286478112        5.72903341154804     
   4.86029590610293        2.29246243970771        5.74692724160301     
  0.854850529262932        6.26781041569329        5.73597538731794     
   4.91772349602734        6.32395471972551        5.75855490623459     
   1.04452901220350        1.89760923119430        7.75664719681323     
  0.628587536115241       0.254567781931146        2.37793783781446     
   7.09846306780892        2.66084115000243        1.58160468640427     
   4.44736741653049        2.61974019087958        7.72439446804174     
   5.23161085938812       0.481008245447826        1.43881434353225     
   2.72464886289512        2.08673050050310        2.17003145456473     
  0.442371042846048        6.54313651827358        7.77956085386231     
   1.16872361711993        4.48359004818060        1.48306651073149     
   6.82199847169304        6.07913727709369        2.12835248655573     
   5.17635664877750        5.85158536836366        7.68870225858021     
   4.66156721519051        4.21462222917568        2.18741276951885     
   3.07384951103965        6.70652828360597        1.50859851276392     
  0.561421853267186        2.69163994308424        3.81723740896198     
  0.720187929673231       0.362740903216486        5.40588700192146     
   6.88429076300475        2.56010046403449        5.97875132528045     
   5.25648159416391        1.96733723324595        3.79458261959792     
   5.17776447291212       0.295877691614892        6.03606665129811     
   2.93658706741634        2.06281353118481        5.45267188883581     
   1.36555925075354        6.04475820168126        3.78965495234838     
   1.06060922249844        4.20271643392545        6.14677085761176     
   7.01765281091591        6.08814309729297        5.39065104352486     
   4.64437995344319        6.67730987956728        3.79179978412140     
   4.70337991731917        4.39653338981002        5.44489192080773     
   2.77142656269149        6.51023979830240        6.16134982793062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.502075511351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.232156855776197      -0.185386013544094       0.256781711911465     
 -0.228505760871288      -5.508403129761545E-002  0.566841446045194     
  0.116163559147239       0.381593449401657       0.299315074178565     
  0.313293377793511       0.426160690407436      -0.643624419417019     
 -0.525988789182133       0.562841291366052       0.327048951556850     
 -0.525605935733270       0.175961277299937      -0.894820173309933     
 -0.152236994764996      -1.182264260226276E-002  0.323912451129968     
 -0.494813448169129      -0.198116575831256       0.410610098790895     
  0.907665894268248       0.203472985390339       0.908501850751963     
 -0.357496941717567       0.340514669689694      -0.310324918486499     
  6.210069496195410E-002  0.735545816008523      -0.365354912981085     
 -0.399559712794679       0.112838885482024       0.225330605770720     
  0.462142977589856       0.408950964921367       0.226794317497477     
  0.577703018322949       0.677459728344685      -0.133715123952260     
  0.309566990357696      -5.200169599198751E-002  0.465264222881535     
 -5.468202066541594E-003 -0.721948270064304      -0.280268001363952     
 -0.204997605554368      -0.284136333406884      -0.575887083917203     
 -0.530948721221981      -0.433259055780186      -0.386655503477973     
 -0.724428537502246       7.581852234341360E-002 -0.611987615565708     
  0.510028930282988      -0.647596939954661       8.893474612609845E-002
  9.727889096609178E-002 -0.245618783475408      -7.175632547101805E-002
  0.395729682054972      -9.762948543167617E-002  2.663892876793268E-002
 -0.400204544182075       0.259511030503126      -0.513821153893609     
  0.184559867352745      -0.692647353332928       3.816685271896183E-002
  0.457355024621297      -0.223338915393872       0.384114885831481     
  0.116823443007102       0.178414634631477      -0.171888156725949     
  0.117734248334863      -0.131679928078264       2.865189665937862E-002
  1.009414936562100E-002 -0.306607732543754      -0.199605700922953     
  0.147144341961405       0.433505628772286      -8.985344550807431E-002
 -0.702447904919786       0.208760638902297       0.335287672973661     
 -0.688929502006620      -0.238749218705015       0.465797078185756     
  3.163233831443964E-002  0.323023559353025      -0.233070205436804     
 -8.400253903226436E-002 -0.606601344123877       0.677144383809645     
  0.232205802118812       0.297759847984742       0.156670180307358     
 -0.121299889801167      -0.375129559664576       5.827826044854845E-002
 -5.463848469278761E-002 -0.111627573234501      -0.108420471650133     
  0.717896996462698      -7.432982577975000E-002 -3.726723229104435E-002
  0.286654339544008      -0.100674048490065       3.888133390910618E-005
 -0.285455119843277      -7.840789119208430E-002 -0.383553060487243     
  0.201347355666025       2.892320405466295E-002 -0.263009282987314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.5019884438770        2.73786365430756       -14.5323763198747     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.87469353326949        2.30439953389827       -5.74182532741540     
**************************************************
     Configuration num.    515
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044667656203122E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12475225076728       1.678053556889493E-002 -2.195880452981475E-002
  5.181334452435994E-002   7.95485107945691      -6.195526271657898E-002
 -3.684978984931180E-002 -4.212630547871876E-002   7.83973779301028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01636985049602       0.483167178988825        7.71523410437557     
   2.99924291552573       0.457875733187775        7.73212667718470     
   7.14611553747547        4.37805143320637        7.64666366896225     
   6.80938641810614       9.682959700780384E-002   3.90481301025355     
   3.01631106330138        4.41937127708863        7.64534518232000     
   2.74556781248144       0.211771541208132        3.89451140420852     
   6.78989754374148        4.16832386851124        3.70976769546869     
   2.85181407113465        4.16157262344141        3.69346854042818     
  0.819362858830990        2.28450218353025        1.84829265135433     
   4.93473484541682        2.30970560690479        1.85807947617098     
  0.908589107891707        6.31079239775153        1.87621906835270     
   4.94892284661629        6.34690572722603        1.78491842233770     
  0.805989295396344        2.28256614318624        5.73723281209031     
   4.87642385124722        2.29614267578396        5.74680610725585     
  0.863290582416937        6.27592131359706        5.74405302680858     
   4.92687066667460        6.32306509859440        5.76987739013665     
   1.04123420720831        1.90119703395718        7.75236727938148     
  0.627109522013012       0.265546263115547        2.39828379410940     
   7.09653020189083        2.65686622675400        1.56825713849667     
   4.44936169186782        2.63154368215874        7.72529736938086     
   5.23702846824772       0.504169664882523        1.45383255273113     
   2.75568391757692        2.09022701549056        2.15744620213521     
  0.440409120829437        6.55140919906745        7.77493077366761     
   1.16608443751440        4.48657805435152        1.47358362292111     
   6.83525106325506        6.05214184216998        2.15906985300444     
   5.17924950872145        5.84907697073641        7.68796355960663     
   4.65882557194905        4.23133378918393        2.19279627259431     
   3.04266381380926        6.69977064320212        1.50778864431953     
  0.542286843680832        2.68579138242098        3.80756149489717     
  0.710984216133861       0.367088156219419        5.40713711452009     
   6.89057186660336        2.58530923648723        5.99615840454086     
   5.26356598415612        1.96571546768546        3.80457934327419     
   5.16961624907481       0.287072155529459        6.01356063824929     
   2.94047351784070        2.07760525381549        5.43065814776408     
   1.34730088530797        6.05725346463137        3.79658954603212     
   1.07427921934071        4.19697357198753        6.15078444632317     
   7.01679423220794        6.11406337251322        5.39241427907653     
   4.65398556483966        6.69271634279230        3.79787276423020     
   4.70473399026668        4.42006055822263        5.44962770448241     
   2.76916495845485        6.52314593590282        6.16642379563978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.485743618636     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.199675411935953      -0.172473612075044       0.134508032817081     
 -0.215437140121780      -8.615484130498747E-003  0.396686185795756     
  0.170602712921740       0.376424046354625       0.292724626644915     
  0.374906993229150       0.368148907662810      -0.587998388369723     
 -0.581907676372733       0.618026036250847       0.287324626307238     
 -0.480483124533605       0.242124755591793      -0.753728843903735     
 -0.174256311830034       4.838896324598242E-002  0.423889097802944     
 -0.452124253948861      -0.215830745506991       0.463377473190770     
  0.969188517112417       0.270664423867659       0.724597382919325     
 -0.356219537580919       0.716446254570909      -0.151779060946844     
 -9.464255705152182E-002  0.844087920045359      -0.202545576639633     
 -0.164329361071187       1.129383253635153E-003  0.333817377725898     
  0.573351575919979       0.328649087831960       3.787120695193264E-002
  0.331189044367473       0.701014634720252      -0.147923857913732     
  0.105971045135897      -6.216855545737077E-002  0.400928898123548     
 -6.511266924599952E-002 -0.579174566477075      -0.465197339779002     
 -0.140423887609906      -0.335697089794193      -0.368027588188263     
 -0.447782420634541      -0.588754079156668      -0.613351568873832     
 -0.705805787359820       8.263275982581306E-002 -0.568543146618830     
  0.577007995664158      -0.783891314298168       6.979685371321252E-003
  8.194758074952574E-002 -0.673395742524497      -0.202665379437514     
  5.870514019629524E-002 -0.109396764467613       6.971447861125969E-002
 -0.394640093741611       0.279899757031680      -0.389422145262604     
  0.209630336434380      -0.717067120957752       9.123551805831615E-002
  0.165752042503249       1.530962053043025E-002  8.974116454907520E-002
  7.953649575715134E-002  0.288152803768249       7.412773976891764E-002
  0.102932699428279      -0.307600626081508       3.755014793001130E-003
  0.309763409346361      -0.239929855395569      -0.157882854170517     
  0.283628989096121       0.460407401645072       7.112893259559800E-003
 -0.640460342050855       0.299097000274763       0.393574977666817     
 -0.765005188205271      -0.350334660380286       0.423705808050108     
  3.825956324204303E-002  0.441852562509815      -0.304632246513515     
 -1.124049676003447E-002 -0.418429913941009       0.925601820084922     
  0.252747247135089       0.283837983920250       0.241683287666314     
  1.611246782616025E-002 -0.496293804674379       2.169522550374264E-002
 -9.853749122536133E-002  7.749477272548503E-003 -0.145766192898486     
  0.777142708627427      -0.225505600067077       2.852390960286366E-002
  0.165278175398131      -0.153420706206329      -0.154488783384494     
 -0.313419512119007      -0.270951016161240      -0.413628894941262     
  0.258487538747426       2.241767753628053E-002 -0.243087799068751     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.6986339010093        5.67222364325816       -14.5773714200228     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.17269190720036        1.15784636964026       -5.80708785356941     
**************************************************
     Configuration num.    516
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.044667656203122E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12182170934880       2.043328730329263E-002 -2.430259644001199E-002
  5.178857501928214E-002   7.95539588429141      -5.588994023829447E-002
 -3.685576281954012E-002 -4.213313371762294E-002   7.84100853351192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01703660474668       0.495687786265621        7.71764485386485     
   2.99307152755568       0.461218759272591        7.74268645747502     
   7.14297306062874        4.38647380585613        7.65220632027268     
   6.80124133203999       9.826192394416662E-002   3.89980030323108     
   3.01964271751167        4.41257833647854        7.64510951231367     
   2.74180324533911       0.211188026071471        3.89472133715473     
   6.78787429427460        4.17483140998157        3.70252400252754     
   2.84401168309852        4.16802185763396        3.69471331216951     
  0.823906896716985        2.27810840715236        1.86113811949282     
   4.92958852421597        2.31168699994502        1.85972431403469     
  0.919883502488700        6.31513003345083        1.86844718757049     
   4.93690120328033        6.35301400320217        1.78908658251599     
  0.800235492253999        2.28881211163547        5.74591743665401     
   4.89358744479788        2.30183832556462        5.74622181011034     
  0.872250232575886        6.28255951778939        5.75402268471496     
   4.93574493220942        6.31984831960647        5.78044732236903     
   1.03594607547902        1.90110487770370        7.74345808720749     
  0.618066321310594       0.267501889938477        2.40829849546049     
   7.08401014172244        2.65520610165907        1.54656708368293     
   4.45974461267037        2.63173258838708        7.72604864389438     
   5.24394697774072       0.517564219820178        1.46536377622571     
   2.78622815062150        2.09043889675123        2.14496306129090     
  0.434247730499950        6.56407671643117        7.76521881822798     
   1.16760568697072        4.47894956401730        1.46623395751079     
   6.85079947969333        6.02393301593362        2.19347431720012     
   5.18234199747670        5.85028820548398        7.68650101525142     
   4.65875657959743        4.24229284276113        2.20009624379348     
   3.01727458634078        6.68940953444473        1.50559185027847     
  0.526961636285862        2.68617842846563        3.79552809665093     
  0.693609447773025       0.374552826376162        5.41450940045880     
   6.88906184395440        2.60577091387970        6.02161765178187     
   5.27192701365020        1.96993534236977        3.81085092197962     
   5.16183151324513       0.276809898343900        6.00496567629267     
   2.94317944174172        2.09723962363803        5.41199659251011     
   1.32923484354815        6.06310037467919        3.80328314620672     
   1.08606588619188        4.19143293389567        6.15386410842602     
   7.02817385830953        6.13534993604066        5.39579354340245     
   4.66534555623851        6.70636443139663        3.80292526879845     
   4.70174999282017        4.43806882455386        5.44888368300027     
   2.77239766773216        6.53728274278859        6.16875069197942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.507211451084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.137995206901245      -0.122087673943867       1.651386347803721E-002
 -0.158007159599906       2.983848385919272E-002  0.194774947275616     
  0.214026610279890       0.355268980986975       0.307367020240724     
  0.420292607228232       0.293981462088529      -0.507319001118955     
 -0.572043947381188       0.605330920875268       0.236043622195930     
 -0.434333897701837       0.290512473855989      -0.555781864865143     
 -0.196865839172313       8.912895916812495E-002  0.517974239468690     
 -0.391551113651237      -0.241830386224136       0.517456448818744     
  0.785039512812163       0.362167738706796       0.393473670785565     
 -0.255573362837067       0.903479486455469      -6.421306735348599E-002
 -0.276227679439124       0.702159165006623      -0.101294883980772     
  0.123477385602051      -0.131218165382666       0.388251451179259     
  0.636983253308214       0.250371467255965      -0.129131968315996     
  7.735777373305573E-002  0.656892976518077      -0.132681951078532     
 -5.687998432791461E-002 -4.261556400953685E-002  0.307738831099146     
 -0.104739757621898      -0.397498643506074      -0.613170835950714     
 -4.445853003461390E-002 -0.356063347950324      -7.411005033676260E-002
 -0.306269243958133      -0.604400687889086      -0.767577155406247     
 -0.479685743595189       5.458924802136918E-002 -0.434274607424472     
  0.520259685211051      -0.777506179235624      -6.730446865164645E-002
  2.112011011384848E-002 -0.941866907528833      -0.242482667198850     
 -0.252598384480622      -0.151625927787020       0.125764795022809     
 -0.301225530949509       0.214542640325443      -0.180756343833498     
  0.225612325544760      -0.554525080667277       0.129249355837232     
 -8.508400822016492E-002  0.267822055332369      -0.225782712283311     
  3.480264496194378E-002  0.325255054339600       0.312094149404923     
  4.111421047972468E-002 -0.390909541323927      -4.159214075530830E-002
  0.497566322939753      -0.170497122411673      -9.501568890043521E-002
  0.410783796627488       0.422256826244967       0.131323699600222     
 -0.522832260455546       0.353323105448419       0.359491717690598     
 -0.759219929069796      -0.432832720389603       0.303998617195540     
  3.990256740627193E-002  0.493860236292650      -0.311886734204181     
  3.068124167035533E-002 -0.227451800213724        1.02646734972140     
  0.282675202105889       0.211343757139563       0.274804084140482     
  0.170428782664492      -0.529683517037219      -1.311543826795413E-002
 -0.115571736328984       0.121418674293901      -0.159681217818251     
  0.684688064078940      -0.360187050871677       6.865597748417407E-002
  2.456926831730574E-002 -0.170677925991893      -0.262956022221614     
 -0.314903522518441      -0.416075228632656      -0.405227892525200     
  0.243871778150693       3.368748737962206E-003 -0.214397677494612     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0594009799588        8.42599655566194       -14.3484819073398     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.11760474711771      -0.252087447916811       -5.88847270302676     
**************************************************
     Configuration num.    517
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.040458064851387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05207695650506       6.662908953913647E-002 -4.448088611414978E-002
  5.164141262132781E-002   7.98067805621562       1.075069554630584E-002
 -3.690087621086452E-002 -4.218470688838008E-002   7.85060634018938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96359922173964       0.673568549577813        7.75838222089884     
   2.99778079038930       0.510551715223825       1.062665897888116E-003
   7.09018564814568        4.55416505942714        7.73535986805168     
   6.71652630629744       0.155653382903006        3.78808452251726     
   3.01350736145433        4.41463342896860        7.67341056665386     
   2.65607915157535       0.222249498601812        3.87805529241146     
   6.71586590998092        4.28440843735088        3.71190414170569     
   2.70666248605401        4.20852916090685        3.77720068881317     
  0.867665560214336        2.31554696690584        1.87963268704226     
   4.89797953022831        2.33428226145186        1.84244194214717     
  0.915262789593909        6.30351738052418        1.83136953380937     
   4.92773942226722        6.35052859060393        1.85067122638327     
  0.851189212884297        2.39767268121868        5.79573296190269     
   4.88305228942447        2.38951272783638        5.74178717188217     
  0.896125333154118        6.37306779910276        5.82901801391772     
   4.92657626388710        6.33198077618591        5.79323210089850     
   1.11304395506927        1.98255376858967        7.82712058378507     
  0.478122047453180       0.267788459508179        2.13367793142785     
   7.04026735924796        2.74861024536532        1.57377768674340     
   4.35461119024866        2.49933891905594        7.75870816710558     
   5.13972254738555       0.479148870727761        1.65544213443247     
   2.77084044971172        1.91635658192722        2.22552384541168     
  0.500447803788679        6.54517161750773        7.76997204729518     
   1.24204311013725        4.44247245250069        1.50843832877863     
   6.81167482041408        6.11406229426393        2.04335797505617     
   5.13613582641162        5.79407693014322        7.64792835176809     
   4.53230076445698        4.29361015962540        2.07660398959870     
   3.05716354726329        6.60017205861584        1.52811131435608     
  0.736570579605783        2.85237743200814        3.80005531009790     
  0.493333060366925       0.464928030825799        5.42408201028336     
   6.83220119917327        2.66780210415390        6.13245684052367     
   5.46802568420894        2.17728682384691        3.83491318125544     
   5.14768013599165       0.205154333499373        6.18022458057504     
   3.01216626996620        2.07506657062309        5.39703678420467     
   1.31805995473699        6.20471086745304        3.79041561908955     
   1.16248716128159        4.23557247404377        6.18653775088960     
   7.00734313685111        5.99050240718156        5.36644546910258     
   4.65886144088854        6.78850717715062        3.90863467702462     
   4.65205047061779        4.48958531885611        5.36681481867739     
   2.77737023026630        6.65524023727355        6.11409014555091     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.462010393298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230779381168424      -0.520415717905267      -0.216999363186257     
  0.224405264434080      -0.467564048535679      -0.512475553567135     
  0.391163706892021      -0.295226457713215      -0.401528448136643     
  0.401319712728396      -3.362347856486030E-002  0.148084458648562     
 -4.104961231998856E-002  0.765278693531808       0.564781478612242     
  3.776925810420970E-002 -0.127103854351502      -3.946996537546329E-002
  5.702064762450254E-003 -0.247230421775363       0.486808999516063     
  0.620031782226835       0.177788622093782      -0.119067724404259     
  0.437393876070795       0.349933537484004       0.574285867383831     
 -0.381526196293888        1.17129127119087       0.716258001251500     
  8.583908901039987E-002   1.04865275902777       0.228522821206345     
 -0.668032990709986      -6.233818747273095E-002 -0.419442527169809     
 -0.166340506997902      -0.841435675596219      -0.110579953784129     
  0.430668949883837      -0.299530619023610       0.273905685826567     
 -0.479105706958946      -0.369853135022930      -0.472066853192346     
 -0.209982562273580       0.104249161900345      -8.768065276956837E-002
 -0.140903201932428      -0.271325969995823      -0.799391428084612     
 -7.631698036357939E-003 -0.405298738990106       4.156824520869482E-002
 -0.353871283929544      -4.940757513811050E-002 -0.547801193695457     
  0.693870510958116      -0.242567068656665      -0.157187556991480     
  0.511031577034888      -0.506685967006837      -0.675559263921545     
 -2.973563399734627E-002  0.522271723427924      -0.274801286174861     
 -0.394450046956925       0.413592206488895      -0.111386064867576     
 -3.874576631268101E-002 -4.700672242092212E-002  0.221525778954172     
  0.143666567425238      -0.341453983965385       0.489286902380479     
 -0.252243225327579       0.414482755271396       0.568156196245055     
  0.256367379788428      -0.656842049916001       0.472139732875318     
 -0.197788696367637       0.280624131688601       4.295966936354662E-003
 -0.491220140570084      -5.166171237762007E-002  0.270529863217228     
  0.239285458627350       0.354776721937925       0.300315314563178     
 -0.536618403681822       1.740647818003155E-002  0.373157397399657     
 -0.560066080160706       1.109615927620257E-002 -0.413913714890265     
  0.328667124165037       0.634072343385261       0.232640765109611     
 -0.245121096683895       0.328190951652309       0.130722214550419     
 -0.203156541915613      -0.640151127594665       0.147915912687777     
 -4.511961284025509E-003  0.259674265786566      -0.437992524815076     
  0.653083836851334       0.488013361315320       0.239669869808398     
  0.212637290959230      -5.307885107355333E-002 -0.685696876133332     
 -0.517572661259066      -0.783418885614293      -0.170498619762518     
  1.051438901155526E-002 -4.351466851075152E-002  0.173704994743517     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.587166358703835        16.9834328908986       -5.23070363736820     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.02448318457261       -2.57796439469021        3.04031910319870     
**************************************************
     Configuration num.    518
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.040458064851387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04663991965893       6.635142088704227E-002 -4.439250143662132E-002
  5.164375522085977E-002   7.98491785930982       1.613458783435254E-002
 -3.689829356655901E-002 -4.218175443563799E-002   7.85005688646816     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95842267188325       0.680540616846808        7.76160515550477     
   3.00281094021785       0.501651612116918       3.630631006462668E-003
   7.08796076669752        4.56575933551226        7.74338223485089     
   6.71431577509462       0.159821182057774        3.77915940284434     
   3.01327684538163        4.42154961828289        7.68225600402031     
   2.64790952014478       0.222656879481194        3.87716823955931     
   6.70968320170299        4.29052484788101        3.71963661771938     
   2.70029592138672        4.20953719994281        3.78540196646121     
  0.869988622839735        2.33071937569632        1.87605816476782     
   4.90063262541113        2.33502954084022        1.84980791857436     
  0.913258395103453        6.30620257173878        1.84149562905769     
   4.92232793280134        6.34477852632657        1.84469521628006     
  0.858395200223963        2.39460659022342        5.79710568828876     
   4.87834785431157        2.38197100627221        5.74570159683952     
  0.880712639418218        6.37521981997115        5.81881877560120     
   4.91694013993602        6.33812303286264        5.79856401201308     
   1.11501750422063        2.00472728928438        7.79757727240020     
  0.470970271510624       0.264667938007427        2.12875293525678     
   7.04930281743953        2.76525853409444        1.59153957057887     
   4.33457663394329        2.49963031886827        7.76852568893441     
   5.14607087052964       0.501350583266837        1.64689204716894     
   2.75190379585813        1.93426265923806        2.22821458158381     
  0.494763811716927        6.54884513365839        7.75566424327472     
   1.23099668769935        4.44373721275847        1.53960992513576     
   6.82017219959913        6.10144139134710        2.03822446915791     
   5.12346312852355        5.78616137248604        7.62396444408298     
   4.53287234056330        4.27750368725471        2.07035185546972     
   3.05987047338955        6.61682510303085        1.53498846766719     
  0.731248930442978        2.86744012128699        3.79453889424375     
  0.510390688295265       0.466292459645429        5.42456256159488     
   6.82411001248397        2.68521066552960        6.13217670990356     
   5.46083047189676        2.18144161340099        3.83532993462704     
   5.16498891662430       0.215442778864467        6.16741202528351     
   2.98971253357209        2.05373316765333        5.40993706710663     
   1.29297521641460        6.23181507636209        3.77915012386499     
   1.16932150702925        4.24053981585553        6.17552602020426     
   7.01198503645090        6.00426304050850        5.36997084364835     
   4.67322932699008        6.78550473111830        3.92211722627109     
   4.63825303422535        4.47726316274111        5.37059321616337     
   2.78425824126953        6.65755063938665        6.12528901198660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.481320718856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.359215999913067      -0.469751884384930      -0.307816337015445     
  4.621819681350981E-002 -0.240915265335968      -0.645041461731293     
  0.448527402041778      -0.388082995288651      -0.470365595480938     
  0.409943987398151      -3.726317169913203E-002  0.263481328786020     
 -0.162830661169880       0.636884032165883       0.432544243687655     
  8.342272955698272E-002 -8.578722450495140E-002 -3.484850572728580E-003
  1.678113220535532E-002 -0.294370593243053       0.500537426561728     
  0.581905870031390       0.166162268621479      -8.751328903816954E-002
  0.414893047093271       0.241366326481029       0.484411206717235     
 -0.478667161574524        1.38944669875035       0.630705341872381     
 -2.030103675787770E-002   1.11458276945447      -3.976051983856616E-002
 -0.385097116559688      -3.899275598093956E-002 -0.266835785859962     
 -0.192931962262609      -0.687302285438729      -0.172121211777760     
  0.311670092750065      -0.222675292361328       0.273078699182595     
 -0.162676500110180      -0.315254077425578      -0.339237238208593     
 -0.170142688851364       1.448040496090475E-003 -0.306145945725847     
 -0.138360136225203      -0.369424199361477      -0.423752957839672     
  2.923746303327619E-002 -0.257445991413722      -5.008916337683225E-002
 -0.514288408780546      -0.100328523369198      -0.664876988069396     
  0.789579146232856      -0.283240382598582      -0.109196371162418     
  0.508247300318806      -0.915783665747647      -0.634634665299792     
  0.129484996496001       0.392643934248124      -0.231431456664917     
 -0.350426614369357       0.373192306106829       0.191966009720698     
  9.669158251171960E-002  5.117062290095337E-002  6.056762719640197E-002
 -0.117650393504689      -0.230883340322299       0.420167450214313     
 -0.211799376479130       0.473287920371103       0.926891509386284     
  0.211076940675968      -0.396696785189184       0.511227960803840     
 -0.265974534400015       0.160887826103536       4.352300109306242E-002
 -0.470107810830985      -0.131123084170933       0.451430684989001     
  0.101575295766640       0.361065759699075       0.209050089997501     
 -0.525398347059030      -6.274194244009353E-002  0.373444204110344     
 -0.553139712909548      -4.760768492390551E-002 -0.508691273226646     
  0.265323666593483       0.553716013217172       0.306949701145064     
 -2.856928409998501E-003  0.379244703961602       7.670754278287661E-002
 -4.859046747092530E-002 -0.772691694551408       0.309631799633967     
  1.689734818754298E-002  0.261281949988934      -0.423266257613217     
  0.500323232241926       0.422134666692323       0.212069720937595     
  0.111401887326595      -5.897041315879769E-003 -0.874432406951780     
 -0.502891445662761      -0.601891940004011      -0.178181600747991     
 -0.171582002012988      -4.764179306249783E-002  5.916993551884583E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.402805166682136        17.8405139354289       -3.19582387171440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.27257410820255       -2.47491616204296        2.86263964526437     
**************************************************
     Configuration num.    519
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.040458064851387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04160909089904       6.567849068495714E-002 -4.460557090463249E-002
  5.165710075133021E-002   7.98987755952483       2.015957283340099E-002
 -3.689114983080819E-002 -4.217358778949030E-002   7.84853706734926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95436573134803       0.686471120454197        7.76266169754924     
   3.00839904741618       0.492339717041146       5.414023043715081E-003
   7.08681307562882        4.57707407959040        7.74841030979012     
   6.71286436381430       0.163956702907910        3.76984513797173     
   3.01281350579217        4.43018464459819        7.69002888428494     
   2.64050801552032       0.222391642185293        3.87621526946479     
   6.70404046337171        4.29566197647617        3.72742213259114     
   2.69527830885380        4.21122489376943        3.79234533991892     
  0.873070603387009        2.34638446337822        1.87451555442839     
   4.90070859014902        2.34167543256027        1.85896223633550     
  0.911901822479872        6.31492713828334        1.85059788062781     
   4.91531779723764        6.33895592267175        1.83643833147109     
  0.864803090941606        2.38863290743085        5.79678777052766     
   4.87507255979118        2.37309273814464        5.74841209982246     
  0.864765462026749        6.37640036746039        5.80546643869314     
   4.90668251594000        6.34420581097414        5.79967816225192     
   1.11597377646595        2.02227992548171        7.76434629686492     
  0.462917074215659       0.258651193833461        2.12259838831088     
   7.05163102629599        2.78074646679779        1.59693305406863     
   4.32700061188112        2.49572456899700        7.77178154007252     
   5.16031412529423       0.509628918291965        1.62857631046531     
   2.73291585041157        1.95715628939763        2.22560069665089     
  0.484933058676907        6.55708952298487        7.74125960588688     
   1.22259346589489        4.44406071110907        1.56938284105879     
   6.82941981173599        6.08521882016499        2.03888815241994     
   5.10731515772173        5.78831449478216        7.60654373169207     
   4.53580780433090        4.25520836003813        2.07315552699005     
   3.06038822168075        6.63574263954170        1.53926929247444     
  0.718776257419001        2.88006987785516        3.79222473982428     
  0.528756400377552       0.473850998609416        5.42933244189640     
   6.80905589905934        2.70185920546948        6.13587911694560     
   5.44570513872895        2.18582047266853        3.82924592859232     
   5.18418005707707       0.232127460303446        6.15756340750337     
   2.96650766608856        2.03588808755500        5.42211094693386     
   1.26608138166047        6.24992646409329        3.77213841933101     
   1.17633521739123        4.25073578595133        6.15494303129364     
   7.02609648752562        6.02438639044584        5.37427254167812     
   4.69004180975518        6.78524912179930        3.92595810475670     
   4.61754399507981        4.45839949466069        5.37051561991150     
   2.78905149298817        6.66079938877686        6.13675600864403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.545333913789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.434633339866087      -0.398402622814478      -0.380857072701685     
 -6.627670208465627E-002  1.200988023823909E-002 -0.791863241214756     
  0.470339697249921      -0.469520805108982      -0.514042138461151     
  0.393556175689389      -7.038197804074360E-003  0.342389149037073     
 -0.278413431995844       0.442004880918119       0.281100974438160     
  0.132319069606292      -1.356620587968378E-002  3.313520658016295E-002
  2.104673418897451E-002 -0.340826295714159       0.511700821803226     
  0.509350771722374       0.114780203536144      -2.873413186990753E-002
  0.254425796329829       0.158813211127614       0.322482562286418     
 -0.486992693556927        1.20978825629900       0.429825679859854     
 -0.129519481975937        1.03014418362013      -0.296999573029833     
 -5.031559056768849E-002  6.153167548323802E-003 -0.109954622458487     
 -0.227958113072837      -0.421517789997688      -0.239606545026877     
  0.158554082158525      -0.149944072960769       0.277360451924147     
  0.204964512878848      -0.233231664253049      -0.144017720597290     
 -0.121016648214392      -3.425417916733672E-002 -0.472258050615744     
 -0.123271217224591      -0.418419605707901       6.250212325265091E-003
  9.763812784511933E-002 -7.290705049209976E-002 -9.219470057547417E-002
 -0.553889603739817      -0.141504563859142      -0.694012446561638     
  0.767578557783706      -0.220961947854751      -4.597912257725724E-004
  0.425681903036240       -1.00918311146700      -0.505300780335745     
  0.310821400504526       0.207212018562301      -0.132750471587173     
 -0.278514970433787       0.300590716068341       0.430497042613833     
  0.214085376870811       0.212196470699444      -0.108476293200455     
 -0.381084923640128      -0.128132260523249       0.332474475853368     
 -0.130034650732960       0.444788707642993        1.19663188232206     
  0.134923011028082       3.565034386472405E-003  0.488681617860250     
 -0.343330276245568       1.180875215802581E-002  0.118767181269038     
 -0.420589819372666      -0.231519730756801       0.573696192633325     
 -3.948931200664647E-002  0.270613439638653       6.456045662054444E-002
 -0.438210502681058      -0.108158859484370       0.315621369918824     
 -0.490979717213456      -0.138210300210093      -0.552160613433775     
  0.155353068566813       0.343234592138707       0.274292643525137     
  0.245443464924452       0.379339752881051      -1.100262492434557E-002
  0.126867047773172      -0.788679219928043       0.434767304956158     
  4.848785932778624E-002  0.185803456102782      -0.343115347463776     
  0.194864639318510       0.312909344902890       0.155078416075086     
 -4.095095894301728E-003  6.970093495181141E-003 -0.953256465180487     
 -0.422498222664437      -0.302865685984236      -0.140409782038136     
 -0.327072177097960      -3.786601187617206E-002 -7.099010677409472E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.63035261325397        15.2274822136601       -2.24394759394183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.60487351872065       -2.91071317080724        2.40928644854616     
**************************************************
     Configuration num.    520
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.040458064851387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99665228659630       0.127886179295975      -7.786318017892208E-002
  5.229099982645382E-002   8.10360875854098       4.218215525152770E-002
 -3.678704692636241E-002 -4.205457840793288E-002   7.82638932995135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02914383472000       0.799271414452869        7.60550666308765     
   3.08896860616490       0.481982022178960        7.67576118324302     
   7.07872665216598        4.74645957008171        7.68960223520416     
   6.71487627150707       0.320361718876017        3.67326321739766     
   2.98921942809037        4.64768617408918        7.76359831917394     
   2.59361096842593       0.269821688939237        3.82926847837675     
   6.59479592800826        4.36396766832431        3.88742087967321     
   2.73265211532175        4.27929407365463        3.87597625595034     
  0.903738635282105        2.49144830661553        1.84912600657614     
   4.81759562283454        2.46763600831934        1.83761736219433     
  0.897069071601765        6.51850738429132        1.86436636306410     
   4.85749134233790        6.56765955412650        1.89593685880740     
  0.812472692723720        2.39842039080689        5.79231775714442     
   4.83871300851970        2.45851554660939        5.75298775890410     
  0.824422227722730        6.47352083345759        5.78543671115470     
   4.84708082644392        6.53629568882453        5.72292364778475     
   1.15250935129184        1.98056636091819        7.76260964439427     
  0.480216590847328       0.250285773261423        2.13485926012220     
   6.98460988892874        2.88900047432851        1.40392830079100     
   4.38410566343658        2.67389570196079        7.68712100557353     
   5.19530554886773       0.642411042802504        1.46267543272466     
   2.70778302065266        2.19739951420519        2.28043389997291     
  0.469830832994400        6.81497280849214        7.68311396462739     
   1.13931714311252        4.65529844713620        1.43651625818951     
   6.79163974227887        6.28839426173727        2.13506041087739     
   5.05328671002010        6.11159235908397        7.75747841000750     
   4.48523749944936        4.30968987221333        2.23199017361620     
   2.94588478752652        6.92810361476933        1.50920585627729     
  0.561904832868412        2.84096454059600        3.77676056794320     
  0.422646375057168       0.530860251945719        5.51907284276681     
   6.76365553247265        2.75759857733927        6.02817991401751     
   5.32837146245681        2.29353193564505        3.78330430400715     
   5.08334946296173       0.314609474489374        6.07605468832426     
   2.83713096896099        2.17311872483946        5.42404677600789     
   1.22406659763292        6.23283006946966        3.87127948729796     
   1.08330343503246        4.31724403362908        6.15361797291494     
   6.97046945360622        6.14247566626368        5.44124660494353     
   4.55496725822092        6.91986189848255        3.80619730528749     
   4.53585413361672        4.59020419523413        5.43106621421532     
   2.74516144191169        6.84240585644773        6.04102830934332     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.581508304451     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.397367891163901      -0.386601733484572       0.696722363248440     
 -0.354800809840386       0.358450702514154      -9.017491838674629E-002
 -0.238184451640746      -0.154435573669603       0.243138683328032     
 -7.348054799858486E-002 -0.168022890772227       4.507930331355850E-002
  1.212325445355266E-002 -6.649907613066081E-002 -0.294083521348378     
 -0.197538930206305       0.254854783347531      -8.368344586618906E-002
  0.621182115202388       0.277813017942088       -1.07308723039118     
 -0.578737777436497      -0.192728799900082      -0.123594938527672     
  -1.15640531184776      -2.673031761051368E-002 -6.771335150189406E-004
  0.372489563523844       0.414356427768907      -0.116350144796771     
 -0.498327118106115      -0.136374908700442      -0.238802614527266     
  0.413984640138273      -0.207407666779898      -0.815472541481369     
  0.302731127432958       0.682730026397033      -7.070972326860112E-002
 -0.502587961247640      -0.141906096475064      -5.637253869461353E-002
  0.427564494573467      -7.071256315832267E-002  0.182582716488010     
  0.132857001964349      -0.284216741688900       0.875155226311931     
  7.284324506728100E-003  7.413239672064742E-002 -1.938361738942528E-002
  0.167947111254978       0.572891274461402       0.496249529845630     
  0.133053712301750      -4.369463230108922E-002 -4.167740983436818E-002
 -1.937908320799570E-002  0.129863566688281       7.926910627888467E-002
 -9.255115870063749E-002 -0.502285436076352       0.278673676687057     
  0.707319630236269      -0.368419800705891       1.710901475570959E-002
 -4.059008204925161E-002 -0.456907559553456       0.292408040193771     
  0.468573092236872      -0.140354697930722       0.259774407855613     
 -0.562059323556208      -0.202598472691384       0.357687036951871     
 -0.282495730502627      -0.112038935422558      -6.258490289889708E-002
 -4.101091480856323E-002  0.911791993528211      -0.234895180706509     
  0.330139959223885      -0.438677825661659       0.499317067184680     
  2.552701151907815E-002  2.121201053988281E-002  0.267531325771336     
  0.237643772882327      -0.330263519356072      -0.788384709678148     
 -0.246184779572073       0.474803319411653       0.331087332438338     
 -0.342570207255990      -0.604443048665993       0.193239191616212     
  6.559942362979827E-002  0.141911908398670      -0.322811890865337     
  0.837518328812396      -0.198313744229350      -0.297313355441669     
  0.247782988388044       0.160589496614300      -0.241188030367496     
  0.364763843772836      -4.958884695728777E-002 -5.539362207288278E-003
 -0.574107728512403       0.453544448074685      -0.103204411324322     
  0.359302413419477       0.216291634774259      -0.311992734986978     
  7.868714106267682E-002  0.220783853321533       0.110564977342487     
 -0.115884539826262      -0.122664106939332       0.163017723845800     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.86805734143844       -6.41075468322706       -6.75485173936729     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.91658687760206       -10.9773668440809        2.55459910816639     
**************************************************
     Configuration num.    521
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.040458064851387E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99421662145052       0.135508400472981      -7.906942173632936E-002
  5.235334392977149E-002   8.11070506661384       3.867119369161509E-002
 -3.678354239055241E-002 -4.205057205896885E-002   7.82564374527336     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03127890903677       0.805421352461109        7.59543008925263     
   3.09402757787375       0.495887171775496        7.65995069239626     
   7.07025472880839        4.75591706631031        7.68449702392053     
   6.71070471557844       0.332977523870508        3.67160228457544     
   2.99268048873562        4.66242030791444        7.76356711338331     
   2.59296762254717       0.275992102356419        3.82445823475267     
   6.58767178581169        4.37047701216223        3.88764831650920     
   2.73610518982742        4.28393204869033        3.87716008558504     
  0.901514663123122        2.48859606472590        1.83775629310717     
   4.82310426542671        2.48515367656164        1.83650550463404     
  0.902733446249781        6.51042072784770        1.86727646279587     
   4.86332302642546        6.58567570802496        1.88816345163683     
  0.814629763077374        2.39726954040121        5.79008500970654     
   4.83041322841834        2.47801052271409        5.74604389122926     
  0.828748465428704        6.48343359293720        5.77980942872101     
   4.84763105811027        6.54934687076991        5.73916232538832     
   1.13744578741237        1.97866734505136        7.77990505447308     
  0.461572293646973       0.245748639961714        2.13544771897854     
   6.98436449483425        2.89185757998067        1.38564023359630     
   4.37835245761743        2.67539640864112        7.65982795320043     
   5.17624849171876       0.664521676297956        1.46793831569115     
   2.72855339703200        2.20883755537711        2.28346803627780     
  0.475263809496750        6.83278388913099        7.68379009256590     
   1.13224414036201        4.65956330678664        1.44178088728177     
   6.75782887373613        6.33124036147269        2.15967700834093     
   5.05681481534766        6.12486565900396        7.76666567875687     
   4.47974820758427        4.30349753455366        2.20881799018853     
   2.94818829863486        6.91543671691487        1.51591280860975     
  0.582714677499246        2.88154713861148        3.79671204086078     
  0.420114436671707       0.538842193827663        5.52863535046017     
   6.75761716669959        2.75381429519732        6.02108723491573     
   5.32653734398710        2.31496892188358        3.79872217912273     
   5.08880853844919       0.334474044814934        6.10404940593742     
   2.83330772071293        2.20334215649949        5.41281108443799     
   1.23581941633605        6.24968130853144        3.89094485736487     
   1.07191806070533        4.32555760666789        6.15561149432599     
   6.97335067725488        6.15887530510452        5.44458578916246     
   4.57391299941098        6.93945295455113        3.81369238628645     
   4.54460911654088        4.59466805352396        5.40404422842190     
   2.71927646549618        6.84815390630849        6.04191640668733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.507686236444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.470029448158510      -0.416194638575637       0.796555020813610     
 -0.404262718131469       0.244948691803033       0.167074126597073     
 -7.218160070547257E-002 -0.146987588831321       0.129993586920032     
 -0.125172455077661      -0.256792909744183       7.928358016385242E-002
 -0.112852257079087      -9.804599792030325E-002 -0.260260862040038     
 -0.139931764648223       0.195505630489102      -0.133513684543482     
  0.718074142265738       0.451172712246505      -0.972830318594741     
 -0.683667079897256      -0.169442313665239      -0.199698619772670     
 -0.892854147939599       4.618762506127406E-002  0.395714302460892     
  0.265385767697491       0.193932622308441      -0.225293274593719     
 -0.623835715114042       0.243217199048259      -0.202348571751915     
  0.146545738850834      -0.103271844390808      -0.504110563293305     
  0.203385566662750       0.945769464693622       2.734837848376211E-002
 -0.371513506127972      -0.228071931656389      -1.981354218436275E-002
  0.170058137642739      -0.136348502841971       0.415643444679335     
  0.189768057477233      -0.193579671171379       0.579759349470550     
  0.199879080626506       7.412757368267224E-002 -0.229214190668378     
  0.341480608838873       0.531288508545095       0.552400679124086     
  4.755362330928252E-002  5.113914976230701E-003  0.104467535264520     
 -4.713729199882719E-002  0.255134007619991       0.210516373978889     
 -4.378544654576674E-002 -0.641043475386976       0.253007706511338     
  0.344901436953816      -0.418596381221210      -7.653680649533025E-002
 -5.133705014174193E-002 -0.611804232538608       0.324462629736434     
  0.449140512532439      -0.217175241987557       0.210597315925896     
 -0.157851987547257      -0.381890823086900       0.243750085657171     
 -0.306487794196302      -0.144245181895306      -0.236717284571288     
  1.498939646668918E-003   1.19174084940443      -0.183299535229706     
  0.342239952796183      -0.273613121314518       0.369051718201715     
 -5.033788241610140E-002 -0.156298404621632      -0.141898574104452     
  0.321546644504780      -0.389996996044845      -0.892370992901732     
 -0.221823477617752       0.613624108258595       0.372437469152690     
 -0.342599910242784      -0.657466159870668       6.834465730235476E-002
 -0.118066658922147      -6.057178356429298E-002 -0.461808641096502     
  0.869216145409981      -0.367974575440879      -0.244973966865654     
  0.206587977782159       0.148594893404373      -0.587836582255216     
  0.415327211657048      -0.110672572177615       0.102190277245161     
 -0.630812050770108       0.413547035913758      -0.108900808602347     
  0.202811473919843       0.280522401741532      -0.317732693813077     
  9.345661871283086E-002  0.370969767282097       0.356299643113123     
  0.341557967458717      -4.246714628465679E-002  0.217522281865833     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.12989263607656       -4.82819710817608       -5.59512573806353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.96108723463866       -9.66135103314144        2.39913425854941     
**************************************************
     Configuration num.    522
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.047527914848289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99137610453638       0.142535856971173      -8.075389623489662E-002
  5.241719620401156E-002   8.11810803477837       3.526270470956789E-002
 -3.677882860072762E-002 -4.204518330284329E-002   7.82464089358054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03243793018025       0.809954084575967        7.58587153869608     
   3.09753650416065       0.510510475578475        7.64390223059572     
   7.06145149874702        4.76552643675595        7.67960434991299     
   6.70593985165655       0.344453378236108        3.66956113621030     
   2.99569185669770        4.67673053956008        7.76326132585020     
   2.59128678548264       0.282718487052789        3.81941994596790     
   6.58125681149018        4.37680484407089        3.88669001824267     
   2.73734052057425        4.28808706528726        3.87663098023462     
  0.894548650640079        2.48606234725610        1.82828867792414     
   4.82953534198878        2.50337580112615        1.83337853331543     
  0.905587348803381        6.50489827819251        1.86887466098394     
   4.86997691397629        6.60236426267370        1.87821017682193     
  0.818357866630433        2.40096891488195        5.78714758048073     
   4.82016720674118        2.49615377651442        5.73878326037254     
  0.833304553760848        6.49352426044082        5.77655241568780     
   4.84815304832642        6.56179312983074        5.75758877734029     
   1.12553507553964        1.97684730852395        7.79349648182379     
  0.447307814908063       0.247609995616708        2.14274322864547     
   6.98467137526765        2.89542106355084        1.36773888223178     
   4.37224067597816        2.67756615070563        7.63210841000488     
   5.15465302112331       0.675472310223322        1.47743689629124     
   2.75355434402394        2.21409710796866        2.28481304126010     
  0.480729361543862        6.84320464353911        7.68841223489589     
   1.13235843129783        4.66154296223172        1.45110113261728     
   6.72240710056651        6.36770680181322        2.18784959546876     
   5.05568933388057        6.13687864207820        7.77001157731070     
   4.47402821403661        4.31577854134498        2.18202655075049     
   2.95725087318575        6.89826950633148        1.52841822531385     
  0.603472415769333        2.92153166196596        3.81333745229838     
  0.421996550545943       0.540311050632526        5.52465227185182     
   6.74993065057376        2.76052811871672        6.01893286329559     
   5.32026769491431        2.32537054726114        3.81694883103283     
   5.09260583130792       0.353225981583688        6.12337816043063     
   2.83907493078643        2.22777460219991        5.39636429147116     
   1.24980679944479        6.26648053230806        3.90039743455284     
   1.06794923844349        4.33189473759083        6.16060860379043     
   6.96625363050835        6.18158840815297        5.44576473407444     
   4.59506822978477        6.96450464060290        3.81851623983455     
   4.55240056317453        4.60483291338794        5.38187508946529     
   2.69951307027297        6.85220077327863        6.04625732148282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.446834793875     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.536585591232681      -0.430456361299180       0.838755182972612     
 -0.422508704385038       0.106358428199746       0.440400484069830     
  5.529559771350792E-002 -0.141759913545312       2.176407049444240E-002
 -0.226169411128088      -0.376002709479521       0.156422502762824     
 -0.205142417955582      -9.244064787699266E-002 -0.201336500020289     
 -1.735023042334163E-002  0.110755383259308      -0.203497468427500     
  0.747384463367953       0.626043326432795      -0.862492092706994     
 -0.704914978113315      -9.998672665852777E-002 -0.310356340780265     
 -0.487846122154606       0.108492749642422       0.740032655043705     
  0.121982291447067      -1.378825934349135E-002 -0.267979242041168     
 -0.640701308754951       0.551082141964666      -0.131012100740188     
 -0.213681829204279      -8.538024950606841E-003 -0.164274035443619     
  0.110479380575510        1.03114620770916       9.834067109429241E-002
 -0.200126659504166      -0.302978600309074      -1.145812269270931E-003
 -0.110000447260042      -0.206918239242895       0.518632582255637     
  0.235573310323373      -8.153993504672051E-002  0.202508818824374     
  0.333645401150297       5.263829780950074E-002 -0.425072945002932     
  0.481976755455035       0.442843680237463       0.502119449799965     
 -9.448688413381771E-002  3.329675616139341E-002  0.238780489546688     
 -5.808767025122049E-002  0.342042724675644       0.354485462971538     
  4.481812651560880E-002 -0.598882243085495       0.162544153593852     
 -5.894820894639258E-002 -0.396637527694279      -0.180320631625061     
 -8.788407566915576E-002 -0.685089012245709       0.344363953990071     
  0.365712465321684      -0.266450906916333       0.151255121408270     
  0.361935671231894      -0.555841201279543       9.448060791389472E-002
 -0.259234806378230      -0.158701114993364      -0.370757139834466     
  8.903946110223657E-002   1.18831805417435      -0.112790355187627     
  0.246895365935326      -7.708035580018743E-002  0.182812594778927     
 -0.151592497825243      -0.308314266473199      -0.464954562223337     
  0.388523476011697      -0.314130460539825      -0.853649967845619     
 -0.189411374281679       0.673822576180684       0.397396962293627     
 -0.316977635602848      -0.565068427838216      -0.118371407809045     
 -0.248153576110642      -0.211915240704584      -0.509742150780596     
  0.807358529491442      -0.486938037504580      -0.151863837410891     
  0.138041067800555       0.102757675547418      -0.774169152101457     
  0.406909306344587      -0.119276527033682       0.158509170155367     
 -0.520727633548598       0.336745321395586      -9.118649388751378E-002
  2.688624173416725E-002  0.306881426122538      -0.233559505427165     
  8.868206836017797E-002  0.436479670668376       0.537135160225897     
  0.707860934260591       2.696986168169566E-002  0.261299102214899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.67674274055304       -5.65162627166931       -4.13945720712499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.19923616213024       -8.38004765858849        2.27563007062317     
**************************************************
     Configuration num.    523
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.047527914848289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98885316375349       0.148708120268614      -8.243118134591423E-002
  5.247906253159017E-002   8.12516580098580       3.180064094664618E-002
 -3.677298887769646E-002 -4.203850739078348E-002   7.82339850122136     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03317754622446       0.813030240082593        7.57780118792672     
   3.10093611319343       0.525463201854513        7.62807952508159     
   7.05289713180947        4.77385208288046        7.67473729621522     
   6.70101586859071       0.354354928192403        3.66754246290356     
   2.99811184414997        4.68983003856455        7.76227944232775     
   2.58910323101371       0.289229443189348        3.81438249691848     
   6.57639687224416        4.38353121907372        3.88452138207111     
   2.73715094115756        4.29230824971049        3.87501811093646     
  0.886198414371527        2.48429081791461        1.82177017810462     
   4.83741733537081        2.52073211248425        1.82890856902910     
  0.904826080770692        6.50203873190910        1.86925319524783     
   4.87642245970230        6.61761734592502        1.86801569801065     
  0.823118971033859        2.40901894911467        5.78490532953224     
   4.80932304471425        2.51192784338770        5.73138134947084     
  0.837161505742867        6.50271398527504        5.77590756489353     
   4.84950293858470        6.57368096008040        5.77646219987266     
   1.11882147347454        1.97603732025363        7.80197517901160     
  0.439067866831413       0.254624992468841        2.15795698121282     
   6.98414237703131        2.89810873207234        1.35367879580966     
   4.36427309771473        2.68308075447487        7.60715924989593     
   5.13141161641612       0.677092799102541        1.48832274737122     
   2.77784366124339        2.21187101026101        2.28398329451946     
  0.485847603684794        6.84399475508087        7.69743128945558     
   1.13874502027716        4.66082438186868        1.46236486471775     
   6.69242940911108        6.39431516008999        2.21697963598431     
   5.05067585059940        6.14620824373881        7.76684840255544     
   4.47043177112310        4.34677120661570        2.15324058725529     
   2.97222849368446        6.87752134878225        1.54193475168960     
  0.622547913386927        2.95717471935339        3.82443093081603     
  0.429899667598867       0.536132458351383        5.50880427742966     
   6.74233617283636        2.77832169817915        6.02306517336468     
   5.30914191409158        2.32581864346843        3.83488826665728     
   5.09462041118685       0.369561965090336        6.13386622398576     
   2.85386850792522        2.24354170436871        5.38031918690702     
   1.26491243957881        6.28448349120405        3.89871514171432     
   1.06808684918487        4.33541673271724        6.16787643075979     
   6.95170500732324        6.20882535106145        5.44468298658679     
   4.61591584724760        6.99445165822332        3.82213071691212     
   4.56074509198668        4.62316494595191        5.36774573338377     
   2.69274066038141        6.85609070552971        6.05332482701737     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.425342454306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.577128257650283      -0.426192243949749       0.815003036185750     
 -0.412568493960208      -2.399606241130401E-002  0.687482510842863     
  0.133040735667682      -0.139794936410957      -5.891154272171369E-002
 -0.346785753661145      -0.500829028194136       0.261996506774550     
 -0.255658566269023      -5.182988023934762E-002 -0.122096251621486     
  0.128017748416384       2.088567077043586E-002 -0.272375096819842     
  0.713131168336221       0.772518495666044      -0.748800020446311     
 -0.646370349019310       1.001424537407262E-003 -0.435623186057838     
 -7.509437883989581E-002  0.151414051334078       0.984534814514453     
 -6.002195865839345E-002 -0.116189132914162      -0.272717219098815     
 -0.561655908609038       0.757663293530289      -2.990938829085504E-002
 -0.585713626948608       5.053986075545712E-002  0.146491646467740     
  4.439242417688021E-002  0.954377364046264       0.128241053697664     
  2.089325395072695E-003 -0.340388044214156       3.108117264447248E-002
 -0.297173270406404      -0.251374471523368       0.483845595785869     
  0.249934968487447       4.757762952628016E-002 -0.213236768673942     
  0.386483484286895       1.603109663011382E-002 -0.576931439001765     
  0.580153589467502       0.331293732602864       0.347870087644950     
 -0.246286690947093       4.633038789706601E-002  0.341837266127253     
 -4.513835641128353E-002  0.378623015583118       0.512412906676328     
  0.164154703606023      -0.429845699880225       4.082211098193019E-002
 -0.390504867194649      -0.300572883410959      -0.265742431434597     
 -0.144868663185130      -0.671367449425644       0.325975123398982     
  0.238647626889672      -0.280067620272629       0.100646880755247     
  0.888513063161374      -0.689374038218024      -6.454699496946882E-002
 -0.140761187874584      -0.150106750255004      -0.434268215212488     
  0.202763104185681       0.870405162385728      -2.294239623286463E-002
  4.825030744509241E-002  0.126117767552925      -4.409052848759489E-003
 -0.255556415920489      -0.425328193579037      -0.661991879726503     
  0.419160422913029      -0.124959010852922      -0.687371007831667     
 -0.144892194390327       0.646944166841838       0.392459173958927     
 -0.247871512486111      -0.361335302060706      -0.333154249352141     
 -0.295831437142033      -0.312143301214850      -0.464543290701878     
  0.623517385246150      -0.537251099220472      -6.297475276528007E-002
  5.574549073886204E-002  1.980250918113406E-002 -0.762623324483358     
  0.365336563203444      -7.876980471724367E-002  0.155525860984865     
 -0.265263580279190       0.245439265008999      -5.248940539018317E-002
 -0.141409595723780       0.297382230584274      -0.114471700621789     
  5.243751148625128E-002  0.399743214264910       0.615091309784589     
  0.842864587019392       5.111671589456113E-002  0.269383868763972     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6106872905957       -8.64338037752252       -3.11680070462044     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.50936882042525       -7.43123446094951        2.12950994439927     
**************************************************
     Configuration num.    524
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.047527914848289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98638314292205       0.153539880374810      -8.341765925439433E-002
  5.253965858202298E-002   8.13182402836074       2.805617467211878E-002
 -3.676278853716924E-002 -4.202684646510252E-002   7.82122839399926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03270961896914       0.814646134583782        7.57117291716123     
   3.10413773950261       0.540129495402055        7.61281674185770     
   7.04494175057105        4.78086169288202        7.66917342731758     
   6.69565244850821       0.362105165812036        3.66600302185804     
   2.99999845952644        4.70179220766823        7.76076679147915     
   2.58729237992883       0.295254204516958        3.80861663538203     
   6.57284341769292        4.39004403912470        3.88082584702750     
   2.73640484704473        4.29611938835685        3.87213198964314     
  0.877530826396109        2.48279085228552        1.81914968766941     
   4.84523000902147        2.53681582400939        1.82352011309421     
  0.902002579440997        6.50167505747525        1.86887092692042     
   4.88040782249344        6.63105524600678        1.85804287834679     
  0.828448040272976        2.42118722909784        5.78186241293876     
   4.79866353072996        2.52473181539667        5.72396424490218     
  0.840303660108372        6.50929825490273        5.77862319000153     
   4.85227193889903        6.58525359093517        5.79362952118042     
   1.11868433691007        1.97737149398126        7.79890105260308     
  0.438266738608857       0.266877152582782        2.17805886228907     
   6.98162509680182        2.90083587920799        1.34633505534378     
   4.35571988409542        2.69279309081334        7.58652718323951     
   5.10939161473163       0.671164514200974        1.49980518985731     
   2.79528560672923        2.20380748754841        2.28037044694532     
  0.489005049806613        6.83610859176645        7.70956258762769     
   1.14778346623640        4.65661712721616        1.47154164469926     
   6.67531558763535        6.41019926774001        2.24469183635217     
   5.04425965390529        6.15274477790992        7.75584008647002     
   4.46906316723785        4.39129787585880        2.12532109811008     
   2.98973098715565        6.85726860903665        1.55351149204327     
  0.640250656984269        2.98568439070116        3.82686134863061     
  0.445306515656229       0.529444908023037        5.48455351435959     
   6.73219021518740        2.80318258490229        6.03202050999921     
   5.29470075228593        2.31948235926286        3.84882817049328     
   5.09403039287586       0.381984291007918        6.13727214862981     
   2.87440371124765        2.24922099096991        5.36407658338792     
   1.28015953478555        6.30264654331652        3.88486466075863     
   1.07371735326370        4.33792577698258        6.17658153555046     
   6.93403046750837        6.23906680483811        5.44195715461566     
   4.63337122494099        7.02860263639638        3.82472920685373     
   4.56976021938315        4.64774606502813        5.36174672808137     
   2.69851654510602        6.86100744544698        6.06254182256985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.438636072424     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573242234129410      -0.398092038027352       0.743800812997884     
 -0.395413526957195      -0.121274223184535       0.876952267167805     
  0.167202427645468      -0.150251813792635      -8.788168396771912E-002
 -0.444466810735204      -0.614795892776602       0.369088259884198     
 -0.277260807505045       2.521295090300846E-003 -5.083318881038840E-002
  0.255350204008099      -5.968175278781620E-002 -0.315892498161041     
  0.639494754868035       0.887448443677530      -0.646558662213584     
 -0.535957007227889       0.117506873831786      -0.545356034815109     
  0.285982450997275       0.163442383516173        1.05039917902278     
 -0.248615332930545      -0.150965889325488      -0.260408202689038     
 -0.441489743640453       0.848271313454376       8.316700492444626E-002
 -0.776160326835075       6.768160053434558E-002  0.407133189262906     
  7.005553918447910E-003  0.753158434959323       0.125265721867217     
  0.210519787127718      -0.334484629855276       7.454197998367239E-002
 -0.328601426397917      -0.241096039000698       0.303892745648641     
  0.218509636477858       0.176615506601680      -0.631424008271539     
  0.334177578582005      -2.123661625226445E-002 -0.602465317414297     
  0.626520143890574       0.211966975004795       0.124107732684789     
 -0.370674732496369       3.830137720653833E-002  0.397854380114561     
 -1.962886980627816E-002  0.363066157523775       0.670786520125564     
  0.291638196368413      -0.197639162965284      -9.284649201919931E-002
 -0.587708603180927      -0.144141636984908      -0.333909847730738     
 -0.209342376576687      -0.580190151103873       0.270862984679652     
  0.108145464574586      -0.239163198646161       7.805097086774671E-002
   1.20883013738641      -0.758953249728229      -0.224159530046777     
  1.282528361290231E-002 -0.114081841820365      -0.380795278420161     
  0.315583340597783       0.371600666736214       9.022795274986142E-002
 -0.197555748368508       0.305298466444933      -0.168629183687683     
 -0.363879069984445      -0.494404726129213      -0.692101374171723     
  0.391222283665343       0.108937884733341      -0.444879817847385     
 -6.042610807148336E-002  0.556329327641691       0.349743719772501     
 -0.147514826774967      -0.102841634610454      -0.533839895686048     
 -0.257357708895215      -0.355722304711727      -0.349746580391445     
  0.360130109156164      -0.510785946925939       7.833904937944130E-003
 -2.111825836084990E-002 -9.393485301013625E-002 -0.558835420747245     
  0.291078411528354      -9.797861954767466E-003  8.463530422548572E-002
  5.538808566804832E-002  0.144577959188430      -6.024855841002769E-003
 -0.267517594346569       0.241414438195040      -6.838468869388917E-003
 -9.008618263076990E-003  0.287152349358730       0.586991468750004     
  0.744137884959225       1.965181021283797E-002  0.234965297541819     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7140352419430       -12.9290355570248       -2.77708585200572     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.81706668724273       -6.83752707323009        1.91135442548417     
**************************************************
     Configuration num.    525
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.047527914848289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98524600135527       0.157911590401759      -8.397300268892954E-002
  5.259976249191189E-002   8.13843259328252       2.434824668976720E-002
 -3.675277025349816E-002 -4.201539366495765E-002   7.81909701909947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03231877285805       0.815643990371280        7.56583981831189     
   3.10774313592690       0.554457281081317        7.60012647165089     
   7.03807757742988        4.78723741043965        7.66423076185353     
   6.69072552317991       0.368157717612926        3.66569688928626     
   3.00196750001156        4.71388911745146        7.76000365050908     
   2.58623835030102       0.300470056995718        3.80200360958987     
   6.57159398696149        4.39753710343634        3.87680082145723     
   2.73581520438096        4.29971852977979        3.86842859853843     
  0.869865497482908        2.48206524865661        1.82162045716123     
   4.85354621703569        2.55138529286583        1.81740942034726     
  0.896785979577773        6.50398313917103        1.86865354609374     
   4.88245348544395        6.64292408542984        1.85012091483979     
  0.834413967017363        2.43703653597756        5.77863975174543     
   4.78932097298696        2.53527298144266        5.71790108589155     
  0.841932151056998        6.51414486996197        5.78294671422427     
   4.85613379126595        6.59660785487665        5.80804953753823     
   1.12489083858250        1.97940189224097        7.78531623641607     
  0.448807360511518       0.281450174946816        2.19823799549871     
   6.97595102708790        2.90440305660947        1.34552446640501     
   4.34689187284845        2.70926518944273        7.57378699401811     
   5.09307880854602       0.662011615841366        1.51064533872594     
   2.80460448810230        2.19115476494124        2.27366466896272     
  0.489081704549283        6.81967099369960        7.72339047395278     
   1.15926486687781        4.64877670283726        1.48127697340392     
   6.67684890527092        6.41441541300610        2.26989525486192     
   5.03867986740556        6.15837161154347        7.73876024473263     
   4.47245482860816        4.44246535506698        2.09979014135995     
   3.00551854145224        6.84128299141925        1.56280448779573     
  0.654125191459677        3.00590363233385        3.82010415314408     
  0.465227872247373       0.523554182425390        5.45464055340996     
   6.72460177942601        2.83582133046358        6.04477687722661     
   5.28097095604397        2.31122339808833        3.85672840250068     
   5.09137728116698       0.389747124814420        6.13572402962571     
   2.89830718540258        2.24615059028958        5.35037050374228     
   1.29542922709487        6.32026338231800        3.86237192559873     
   1.08516070912017        4.33885204226501        6.18750888125950     
   6.91952105007690        6.27027947447831        5.43912268314657     
   4.64758017289769        7.06731634795825        3.82733610766936     
   4.58014427987214        4.67601462160551        5.36290326744616     
   2.71543343518249        6.86377814751395        6.07457448568941     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.469018932083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.517504522304024      -0.349071629288707       0.656994481457707     
 -0.385922077996669      -0.189415785142220        1.00508126576214     
  0.185270558729957      -0.167375002391854      -6.159736505987774E-002
 -0.477432972751324      -0.701822522166450       0.432464021467020     
 -0.302066888527087       6.370311689643583E-002  4.427287498404528E-003
  0.342768617107038      -0.123099545450888      -0.333960726383170     
  0.551927372424314       0.965778875179870      -0.572987648150801     
 -0.409878983639384       0.231446877264517      -0.634809276653560     
  0.558758221538967       0.139822668991222       0.919505141077563     
 -0.406406978105468      -0.144096916457417      -0.242012639216848     
 -0.300482390214235       0.809568557750257       0.189698622361556     
 -0.692908669754400       4.720025817400988E-002  0.602250284982904     
 -1.876206212924369E-003  0.475575211155826       9.304833841541556E-002
  0.442365966327147      -0.284684050507683       0.129828449724658     
 -0.200852654041739      -0.185723538936555       8.250893552385835E-002
  0.158869441751661       0.301739835762545       -1.00874441665800     
  0.186751991430767      -5.082824387538414E-002 -0.497976247411825     
  0.574151427220961       0.115340455947312      -0.101788221365862     
 -0.410570299582095       4.810325252695660E-003  0.409352280597391     
  2.962715368701724E-002  0.279412100130316       0.764810845045389     
  0.412076912245429       1.352606480557103E-003 -0.231503064717426     
 -0.662032983167138       5.075147637663095E-002 -0.377875977984962     
 -0.277637258728170      -0.420464160780567       0.190573102175738     
 -7.637732115796433E-003 -0.149753855824954       6.807242124693624E-002
   1.17650896774589      -0.733185420489045      -0.392968397156380     
  0.174247893172082      -5.412403010296800E-002 -0.192509427593540     
  0.392607153805635      -0.146292808548157       0.236623930906840     
 -0.391604695024857       0.452992600069353      -0.297610966793500     
 -0.441656725401480      -0.517596315713796      -0.552018622360502     
  0.317470869291437       0.324795559260653      -0.171726446298149     
 -7.089161464833074E-004  0.398304582328800       0.270687067872603     
 -4.257917954658942E-002  0.152050830711262      -0.660123478945604     
 -0.143154943858097      -0.328526070232229      -0.190423048786554     
  5.064168724864210E-002 -0.422330468928093       4.762608077941483E-002
 -7.577972332850617E-002 -0.231238224702717      -0.245748604276964     
  0.197339193463400       7.878500680112385E-002 -5.057805535312614E-002
  0.334813729170465       5.146367788988466E-002  3.266183057444743E-002
 -0.329144574996760       0.131340218606005       5.316742913983225E-002
 -8.834338978401403E-002  0.125965142554072       0.469142754273427     
  0.471554474020466      -3.058339922065473E-002  0.165950024114187     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.8309326774288       -17.3160603247182       -3.59774943909099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.98889168721768       -6.42618058946809        1.67087540385737     
**************************************************
     Configuration num.    526
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.047527914848289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98461505077552       0.161030693680702      -8.484912736012161E-002
  5.265479274041720E-002   8.14436638827918       2.079102142311839E-002
 -3.674575719300776E-002 -4.200737640543958E-002   7.81760500094671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03106145984332       0.815248625055613        7.56191349143451     
   3.11037374269192       0.567860937054604        7.59071005866760     
   7.03172889461204        4.79164659035466        7.65995196760689     
   6.68579968893100       0.372235203215488        3.66624779160722     
   3.00373121852742        4.72481354676524        7.75968631675787     
   2.58551799531672       0.304848830283075        3.79537953556605     
   6.57177478684049        4.40576346872617        3.87191764361294     
   2.73483857415231        4.30301186493762        3.86346263263191     
  0.863640532929556        2.48195480141591        1.82858801318095     
   4.86032903199452        2.56522363363278        1.81022580710510     
  0.889773465678609        6.50953589146212        1.86830414729769     
   4.88124275589432        6.65411550314892        1.84458100317354     
  0.840970214345114        2.45375667689251        5.77653017957995     
   4.78152742393694        2.54236363350464        5.71322349249697     
  0.843302264298813        6.51730486421524        5.78772091108223     
   4.86052741734110        6.60687904127136        5.81862306090272     
   1.13631707133843        1.98056881238949        7.76426400733679     
  0.467401192658370       0.296871357359594        2.21618732346962     
   6.96384250103455        2.90943850773460        1.35164359810416     
   4.33778921085502        2.72968054786750        7.57017653556768     
   5.08345877149840       0.654302479486635        1.51723518634350     
   2.80300121335758        2.18059913187138        2.26027634422408     
  0.486878730016806        6.79593993517827        7.73938587105264     
   1.17031966430132        4.63823793798617        1.49287104900198     
   6.69689945665946        6.40749650207247        2.29087841114259     
   5.03556090995999        6.16282192787095        7.71852273842081     
   4.48254181086036        4.48916099726727        2.07882247752699     
   3.01631789884521        6.83131171869123        1.56739977340534     
  0.661892996565592        3.01738023158332        3.80462498834667     
  0.489901741915903       0.521016868978612        5.42357562616940     
   6.71824562113720        2.87256880248191        6.05958810843859     
   5.26719570566092        2.30137081493165        3.85682911441606     
   5.08466518550787       0.392741001216335        6.13220050763889     
   2.92343629200433        2.23640404616269        5.33737605815397     
   1.31162950684907        6.33453483519148        3.83606663132251     
   1.10167963541904        4.34055570770657        6.19615143664873     
   6.91246213916995        6.29981711361242        5.43776788904774     
   4.65581698739490        7.10596457515586        3.83117745821293     
   4.58906829015679        4.70622646161309        5.37099195015475     
   2.74019086842221        6.86290631507363        6.09101372673519     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.492001430241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.432951179846520      -0.290657143943388       0.583291485901065     
 -0.383183906609616      -0.241808310197146        1.08544231265963     
  0.196891877586508      -0.177372859672498       2.113141241862902E-002
 -0.438110727665672      -0.753586556303375       0.440030334202372     
 -0.341374449831733       0.131603347488571       4.770338616632374E-002
  0.387866626382334      -0.153930950270969      -0.342547227134087     
  0.470107960681169        1.00025872049704      -0.531873307986325     
 -0.303263258763121       0.326341116928832      -0.699787806362693     
  0.703231099655556       0.109920447722097       0.646445860590417     
 -0.509543224687644      -0.161286640215619      -0.219996119727036     
 -0.154757188109366       0.647438071871658       0.287922190869156     
 -0.365887742626024      -1.306648386974591E-002  0.731393077055089     
  9.879020437079644E-003  0.201433638506330       1.965454481485447E-002
  0.678939281254267      -0.189109448210361       0.190949613976609     
  2.276387761223471E-002 -0.109413162900742      -9.940754314424022E-002
  8.253977979091548E-002  0.416453080513388       -1.30592515738301     
 -3.973393567554000E-002 -5.922374455660031E-002 -0.325168058749448     
  0.434416310400126       4.739730554086542E-002 -0.295550485702106     
 -0.325465981004639      -5.645155489745728E-002  0.372133219766614     
  9.819938831270589E-002  0.151866463600386       0.742967839703299     
  0.509591845173286       0.118574257632512      -0.346682786134611     
 -0.620922370318630       0.219026378203284      -0.369323768062828     
 -0.346431837250722      -0.201290445521320       7.787637946494969E-002
 -8.150220359011634E-002 -2.705895017304893E-002  4.779037556766166E-002
  0.795530679004031      -0.603348930323333      -0.546983592361016     
  0.318183729725493       1.587831056584345E-002  9.574432592233979E-002
  0.410179961890610      -0.534733443399831       0.395735936889790     
 -0.488669999311877       0.560229293854423      -0.372900533808231     
 -0.475113685443242      -0.501972458266744      -0.246908718644298     
  0.196280989209661       0.467863828106466       8.878743243106441E-002
  3.322527197418469E-002  0.183285128830573       0.156520657930846     
  5.424013411205143E-002  0.380244380584337      -0.675621763185987     
  4.082240633281237E-002 -0.235964317322249      -2.546367953356692E-002
 -0.276062254255880      -0.290742914359497       7.298248095606905E-002
 -0.101869391615262      -0.353883088940208       8.231126540142725E-002
  9.653085545756183E-002  0.147128320144175      -0.209276340674580     
  0.484242807346034      -1.875471806060343E-002  4.615031043409911E-002
 -0.309295734304755      -2.022834002353907E-002  4.364294136689408E-002
 -0.159943448366620      -8.655633276489015E-002  0.279956087129519     
  0.118692236894327      -7.034850042985190E-002  6.726691924233201E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4085151497489       -20.5281525379547       -5.09380994524983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.89477209671362       -5.92632864606700        1.50641124644703     
**************************************************
     Configuration num.    527
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.055452891448562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98347658714936       0.170880530593046      -9.473643493961979E-002
  5.286290210475670E-002   8.16192166796571       5.572648498776976E-004
 -3.668702403275582E-002 -4.194023325628012E-002   7.80510960912144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01867405904765       0.805891568787691        7.54865666768752     
   3.11272125742037       0.623182547007810        7.56558289073518     
   7.00909187782364        4.79693642176286        7.63213718049888     
   6.66059875363025       0.377488747616685        3.66976566556883     
   3.00206692579011        4.77098407185834        7.74671963027708     
   2.59047871206601       0.320920435889544        3.75262382534482     
   6.58551325544861        4.45586720936625        3.82570625246121     
   2.72592087115891        4.31835200873991        3.81711062851539     
  0.863452349301163        2.48857960561413        1.87407335054213     
   4.86086125355198        2.61830043269281        1.76265755352098     
  0.866072077538445        6.54484895925878        1.87962836280027     
   4.87095098026343        6.69666877397388        1.85379738455216     
  0.872875017196439        2.51908893915885        5.75903065372656     
   4.79113591016974        2.57055244644525        5.69627655816711     
  0.864467030390471        6.52193651722705        5.78962115470773     
   4.88452504399536        6.66211403212240        5.77974077247660     
   1.14722099884649        1.97925179711653        7.62343245578297     
  0.582042727252538       0.353437069657614        2.21575709832311     
   6.90437176232625        2.91738889042244        1.42132806760898     
   4.35429100505930        2.82158641325825        7.61576405593305     
   5.13888325252644       0.659565673934098        1.46523151332496     
   2.71063164804094        2.18971800622437        2.14673000004281     
  0.413725442519680        6.69538703557850        7.78375090969776     
   1.20750522156407        4.60792982820641        1.53907781917569     
   6.82373858589454        6.31608953655971        2.27577276574271     
   5.09187026779647        6.18063128529190        7.66050158190894     
   4.57963333760687        4.55094887610495        2.07613716869817     
   2.99435190451178        6.89214814584551        1.50064991535878     
  0.614123796018194        2.98475467499049        3.77633573847907     
  0.600748330086430       0.597649483066105        5.32687662053587     
   6.69226066950108        3.01739432342379        6.09159940534451     
   5.23285629409067        2.33050249397008        3.75901603545905     
   5.09581193736811       0.386380605283999        6.13652932459963     
   2.95830649231992        2.17795248679943        5.30291028866879     
   1.37756458713061        6.31742734811478        3.75438165545507     
   1.17241310984962        4.37629953184214        6.15210288686587     
   6.96892804176343        6.40526266535021        5.41532724466465     
   4.65824628925705        7.23250734754271        3.85585345981736     
   4.59122719576929        4.78562513844886        5.39600010539250     
   2.81665968169215        6.83808296271869        6.15172198657085     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.489486740953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.790642819645614E-002 -8.943909322285806E-002  0.593872814069985     
 -0.453988284836597      -0.430796022318411        1.02718668186002     
  0.227970089071472      -0.102229115146375       0.612192545534891     
  0.342125987465543      -0.207495623832092       0.138216689708194     
 -0.308484334951654       0.444349951157759      -1.720623929607655E-002
 -1.266330896952546E-002  0.107082766676763      -0.248828754181302     
  0.347540225344181       0.590936209064351      -0.456248869106994     
 -0.180383185407249       0.209042280588744      -0.494367646105341     
 -0.344001513925998       4.728341668035845E-002 -0.749766457358826     
 -0.173300236056386      -0.452281107155718       0.110790824883878     
  0.357622734496747      -0.157531837222698      -4.051722290543828E-003
  0.417992425302340      -0.315989079877393      -5.388578058978255E-002
 -9.333062170291816E-002 -0.545414228147344      -0.430248220418999     
  0.623059115924927       0.178874668438134       4.750397627260360E-002
  0.709039052842403       0.149328543237843      -0.181752624036284     
 -0.143361858934582      -3.766472167878800E-002 -0.627729063186638     
 -0.518218180078902       0.124811749165497       0.454024945044146     
 -0.536391392882286      -0.306605459119008      -0.265682452786622     
  0.687556907910557      -8.614288124359225E-002 -5.174850520481353E-002
  0.110399768812349      -0.316481360278602       2.920556681573366E-002
  0.298714844815112       0.243464995019384      -0.167921578758851     
  0.607780176182173       0.233355690085319       0.172416295118286     
 -0.142206691631934       0.544836461495904      -0.290185267716210     
  7.481158902190717E-003  0.208724022637941      -3.718803182494728E-002
 -0.757042035446723       0.453639280243630      -0.347382406283552     
  0.124588783826145       0.238194461446065       0.452514093105029     
 -0.212074393646908      -0.502092630674603       0.498182771346114     
  6.880726727038487E-002  0.378100686991094      -7.468801337056329E-003
 -4.057460151494128E-002 -4.625993879513304E-002  0.883254715840722     
 -0.502982246219895      -0.200783316180281       0.362160885274721     
 -1.234468971472761E-002 -0.768595354508429      -0.475650437677452     
  0.106462016199574       0.303255865739149       0.150373905563340     
  0.415727778483154       0.515419935129545      -2.347965426686654E-003
 -2.254090128517020E-002  0.300498851429329       0.238820966548057     
 -9.827883659289570E-002 -6.825593528949106E-002  0.722743460600044     
 -1.498482199029155E-002  0.261516157737308      -0.306350863620860     
 -7.338225987086587E-002 -4.253805270151113E-002 -0.242472798819997     
  0.105804570305057      -0.553468665447637      -0.395793721284623     
 -0.191418749022377      -0.474057440775350      -0.431388732895151     
 -0.714414990197936       0.140954465678272      -0.208433239428514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2125537185303       -21.8942275186441       -7.16622149766539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.49371251736549      -0.767255085034234        2.71403632734591     
**************************************************
     Configuration num.    528
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.055452891448562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98309602700347       0.173736956105138      -9.692417857101429E-002
  5.289906013387684E-002   8.16441597774717      -3.729909391816354E-003
 -3.666547387423465E-002 -4.191559733433108E-002   7.80052484510471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01536696005148       0.804280552772375        7.54666569007349     
   3.11131419139576       0.634036937272815        7.56358178898929     
   7.00479022502609        4.79702824277359        7.62621952354526     
   6.65551772713377       0.378499228342238        3.67215049147720     
   2.99866261406313        4.78273336834440        7.74227073390646     
   2.59161212515453       0.324770345590254        3.74117609105411     
   6.58958023984672        4.47024440624653        3.81183598244499     
   2.72230023970042        4.32353460065998        3.80364736930032     
  0.861809249378853        2.49022674002764        1.87819735458472     
   4.85747373812614        2.62707486635677        1.75126969717130     
  0.864415191692812        6.55214589827042        1.88355790052946     
   4.87152919255027        6.70468010571497        1.85885626982659     
  0.878710864076928        2.52736538142953        5.75069165150591     
   4.79953388048187        2.57887101838775        5.69328511336169     
  0.876345629205690        6.52522403823686        5.78466869816419     
   4.88986530857820        6.67463102980196        5.75876569150370     
   1.13003903088947        1.98306123317031        7.59875716147051     
  0.596903685987179       0.357308956488864        2.19749215421291     
   6.91149452835898        2.91646541507565        1.43827102450783     
   4.36735412446049        2.83549238185383        7.63033275671235     
   5.16987921738794       0.668347299662013        1.43976610340085     
   2.69702997911075        2.20465509150293        2.12276642153450     
  0.387253229070507        6.69093214105949        7.78007923128559     
   1.21436615444690        4.60338945231463        1.54743731252436     
   6.82929286368143        6.30554981572319        2.25302188010889     
   5.11349245466811        6.18933403326009        7.66094122614908     
   4.60022832220066        4.53747925434885        2.10474014682942     
   2.98698701727772        6.92618686094498        1.47646411111746     
  0.593679998484187        2.96964624249554        3.79779140501061     
  0.613662174302963       0.619903347190763        5.32258231862544     
   6.68981417646970        3.02815485268450        6.08023661130964     
   5.23040493936102        2.35263181535091        3.73210703822193     
   5.11335726342762       0.393628980744131        6.14105905721540     
   2.95072479313415        2.17525457417119        5.30118418464023     
   1.38883273775947        6.30511181287186        3.75663828679960     
   1.18710470690469        4.39174597099185        6.12194314454053     
   6.98689029567682        6.42689720476591        5.40156141078015     
   4.66314123981466        7.24363967086533        3.85403230911549     
   4.58338172942127        4.78800363542077        5.38407752564216     
   2.80597956023455        6.83417158708453        6.15496688642640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.530495579493     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.521255945688741E-002 -7.303361770160850E-002  0.596657148889564     
 -0.476995828840372      -0.395293529615705       0.930792490150475     
  0.267722536394894      -0.115698967598452       0.625368109482652     
  0.497038829532042       3.198931789055909E-002  9.012637684873874E-002
 -0.251603315875539       0.440254793435266      -9.258537342828792E-002
 -0.126336009015443       0.236109306549766      -0.186432334900305     
  0.328132669400328       0.417455554048125      -0.374317605867446     
 -0.138372284734074       3.602527267231002E-002 -0.347059229434635     
 -0.583632591122950       7.669524990175373E-002 -0.783822775427154     
  3.222093146725832E-002 -0.552957342705393       0.314963337034254     
  0.352475967641263      -0.251345106308103      -0.183448189960122     
  0.431615588593942      -0.343215342598163      -0.320849216369754     
 -0.165123585537717      -0.533339637360614      -0.449648620294876     
  0.442848890644965       0.201461274464239      -6.612704529226600E-002
  0.577247643535036       0.154324687425689      -0.110404719945363     
 -0.149350277450773      -0.222486053405331      -0.214593917596065     
 -0.379315426066547       0.165654817607272       0.598372686066118     
 -0.618255660219314      -0.343025999588684      -9.529812532796385E-002
  0.689154892195710       2.544899603746718E-003 -0.148875575856116     
  3.848962687740166E-002 -0.266375739221013      -0.126939366681238     
  0.110045320086856       0.220142485816422       4.225114862806161E-005
  0.839239244734020       9.457852138776421E-002  0.296852713071645     
  3.148595869597923E-002  0.503098175040021      -0.252558044619581     
  2.104984726907925E-002  0.282323025073753      -5.123960087953672E-002
 -0.781275486122000       0.597704506760563      -0.222713182158403     
 -8.476220252814212E-002  0.218345786528439       0.290651360499026     
 -0.393075795237295      -0.186329847263363       0.282030630074410     
  0.218605699804543       0.230097386079064       0.140796005564394     
  0.111713427827858       7.683937441868609E-003  0.637110048207808     
 -0.562810042610900      -0.494245225007951       0.232860270194856     
 -1.228121605473231E-002 -0.763920528063903      -0.472807618777667     
  8.820647128877934E-002  6.275041080169755E-002  0.281801901105658     
  0.242917466506580       0.510811395853520      -0.168057529849094     
  0.236973107335336       0.315628058688473       0.262839949666660     
 -0.142494120464911       0.161051609875750       0.583366556927158     
  3.490624943849067E-003  0.232272641661873      -0.131570363145959     
 -0.164070401574694      -4.468190469253665E-002 -0.316205564439990     
  7.510523848925124E-002 -0.526731011973233      -0.500941932542129     
 -0.124657183509649      -0.337313233060701      -0.375084527541929     
 -0.566348874687956       0.240165228163594      -0.183161259681617     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6701428251702       -21.6253232851891       -7.11902816167445     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.83635104323050      -0.386998289757538        3.20729828002817     
**************************************************
     Configuration num.    529
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.055452891448562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98309013700089       0.176990933301418      -9.872859562682329E-002
  5.292192014139506E-002   8.16554048563650      -7.068500583667897E-003
 -3.664278247039549E-002 -4.188965675218154E-002   7.79569728283304     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01245058579519       0.802844832225469        7.54623078742657     
   3.10898761353984       0.644834673442011        7.56294669865858     
   7.00193775217844        4.79665583938675        7.62184737090490     
   6.65126699040207       0.380145673057678        3.67473485880711     
   2.99471249300380        4.79482804921855        7.73799947119734     
   2.59253646919244       0.329009710408992        3.72985435951583     
   6.59445288155930        4.48442445579500        3.79839182500208     
   2.71854828659860        4.32866811358252        3.78999830516864     
  0.858164708062402        2.49156391444311        1.87833481923178     
   4.85478336293809        2.63405821747854        1.74295405062746     
  0.863858581831972        6.55715511920494        1.88784821075930     
   4.87391121651101        6.71065144799302        1.86322729670352     
  0.884423650328340        2.53275184020928        5.74135932479743     
   4.80833138877780        2.58719162521882        5.69140126617208     
  0.889653420398218        6.52929357566575        5.77905008076483     
   4.89442741621043        6.68446128776844        5.73814168545276     
   1.10700081875435        1.98856478124630        7.58101412876645     
  0.602453627147843       0.356860647645327        2.17742369577550     
   6.92785544989789        2.91584209670575        1.45546011984502     
   4.38148630884653        2.84589942922426        7.64491058009964     
   5.20367107626337       0.679247333536809        1.41375133400015     
   2.69559302194033        2.22132816526333        2.10302040083466     
  0.360829009877032        6.69505168129724        7.77335198688417     
   1.22153607081861        4.60011312244989        1.55370533745073     
   6.82441882467779        6.30369793299012        2.22677736890055     
   5.13495013821291        6.20249182825623        7.66520842862966     
   4.61442277834709        4.52181970224314        2.13877251413969     
   2.98327168581702        6.96436791451284        1.45355224709758     
  0.575069584046121        2.95636422853269        3.83048667857355     
  0.618793519784217       0.634059042894731        5.32155288539886     
   6.68836394332654        3.02796222177498        6.06085379915473     
   5.22912210388618        2.37447231524853        3.70987637084829     
   5.13438934512742       0.407548638742580        6.14226296480372     
   2.94612102418371        2.17861933536184        5.30310178612533     
   1.39721082195813        6.29306620938944        3.76752912285021     
   1.20266650640913        4.40886136931277        6.08914098343305     
   7.00036283803387        6.44644845901944        5.38226524119801     
   4.67008261136068        7.24552436395514        3.84639062736241     
   4.57366280872353        4.78721059847139        5.36615156410203     
   2.78658262719610        6.83301150352996        6.15534299080556     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.563793337387     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.189184750531861      -6.047921467930218E-002  0.562233834511504     
 -0.478217737646876      -0.332563551029537       0.822125463551129     
  0.313974764159483      -0.130989936039257       0.553414608565379     
  0.626892145857855       0.270389061494716       7.544957875175709E-002
 -0.190655721249087       0.394680076710532      -0.195869059670325     
 -0.223097453827943       0.358746191571139      -0.105757705281745     
  0.300937938535801       0.248910567096037      -0.263897981316878     
 -8.191928997387253E-002 -0.147923581026276      -0.173807458845655     
 -0.598490663297360       8.523448435308678E-002 -0.689576540193775     
  0.234453785190812      -0.660034493945844       0.543029784873030     
  0.298445557986967      -0.286622476198335      -0.336214873947005     
  0.418269362816120      -0.336222870090315      -0.565375339490313     
 -0.245955702730013      -0.501257330573354      -0.362259075665799     
  0.291374452332541       0.200951645413390      -0.177831843300391     
  0.276018522137161       0.143096568051704      -5.562225138627513E-002
 -0.139176705085587      -0.330657143458604       0.152259124985585     
 -0.180292253250081       0.202073140470999       0.712747297525487     
 -0.602302455673287      -0.334969479128726       9.227357611028526E-002
  0.541825254164555       0.127120386135975      -0.230304172325618     
 -3.242152045128430E-002 -0.151087649358293      -0.287854360114891     
 -0.105920915644124       0.180717456482737       0.190513419428055     
  0.861008329146737      -5.359685708873497E-002  0.379758659684198     
  0.214040174138474       0.358054743722569      -0.185617833543832     
 -2.434143093094425E-004  0.366246581359088      -5.748224729421242E-002
 -0.722368913650830       0.647749187173262      -0.101527704266060     
 -0.292301123283453       0.149365978207488       0.119442306085315     
 -0.518204072525064       0.160171125887510       2.170373491745812E-002
  0.347731898864490       6.450351760209637E-002  0.289013934354218     
  0.249140169722796       3.408650234203636E-002  0.155842228051571     
 -0.537390740904095      -0.716149997171601       9.548678270712627E-002
  2.007652538805377E-002 -0.628439982987903      -0.369809462514530     
  7.960376591631288E-002 -0.184571828328804       0.352929620916706     
 -8.704972539896124E-003  0.384619750052887      -0.361016022719814     
  0.391905395241461       0.259827854707766       0.255085895908389     
 -0.190744166677735       0.393657270726040       0.319880137944790     
  7.050457699104233E-003  0.163411754956453       9.033445662656499E-002
 -0.190191307799963      -6.782669578680478E-002 -0.344028764032858     
 -2.135845048275724E-002 -0.455517106271925      -0.574314703764473     
 -3.674749679403706E-002 -0.163519145972989      -0.233033797544148     
 -0.260230795349108       0.335632491882583      -0.121496268889478     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7566981186106       -21.7418804504327       -6.18094293069486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20309714194441      -0.581557594253867        3.83083052743764     
**************************************************
     Configuration num.    530
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.055452891448562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98375950041620       0.180085691992210      -0.100713840431525     
  5.293397101263269E-002   8.16514608777177      -1.019896189877999E-002
 -3.661792686733034E-002 -4.186124207935580E-002   7.79040929039401     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01029654996824       0.801165904167108        7.54697533360342     
   3.10641153759624       0.655229334261396        7.56313148743664     
   7.00030857073177        4.79513314823867        7.61857343386316     
   6.64826408252883       0.381862498355351        3.67664623120783     
   2.99057306069940        4.80738782335382        7.73307196514291     
   2.59346251528749       0.333216177597916        3.71802582717901     
   6.60008720420471        4.49794834449157        3.78480065208463     
   2.71491084634233        4.33298104119117        3.77576637910856     
  0.852440818333508        2.49264100805735        1.87495575132298     
   4.85370890447613        2.63738254443913        1.73764173569429     
  0.864671906557134        6.56023246865465        1.89042626727343     
   4.87735984104830        6.71414137913220        1.86469990939153     
  0.889261214425211        2.53604496071951        5.73071788849832     
   4.81832802711350        2.59574844455077        5.68821901175835     
  0.903251529829083        6.53295082487136        5.77245292108480     
   4.89862721516833        6.69168743658671        5.71781802187906     
   1.08124904248624        1.99646840535545        7.57239359459927     
  0.599061053906392       0.352138937886983        2.15782572091216     
   6.95135299764273        2.91664437240317        1.46772151209985     
   4.39547141195739        2.85479381993096        7.65464914365095     
   5.23610844759515       0.693346839627168        1.39075102314626     
   2.70532270828155        2.23764301630354        2.09001129790930     
  0.337815323848667        6.70339172004350        7.76279293021435     
   1.22980669646902        4.60063315791770        1.55812853939074     
   6.81052801814339        6.31099944302235        2.20020033323280     
   5.15168768069489        6.21652778887084        7.67040444612408     
   4.62164917550145        4.50942147225792        2.17347890237370     
   2.98711719886430        7.00222581546695        1.43178394267088     
  0.559330110284765        2.94271731302934        3.86624595532726     
  0.615166351299701       0.637372575230946        5.32323706108431     
   6.68791951248078        3.01811802358471        6.03479099768133     
   5.22949416561080        2.39236931210057        3.69227751317329     
   5.15579692794913       0.423149283693582        6.13610841476037     
   2.94877419661819        2.18596052883389        5.30838165148965     
   1.40317789161539        6.28532460294799        3.78317637570323     
   1.21694336679352        4.42483035222196        6.05680788453713     
   7.00889163641457        6.46346245381665        5.35757394637136     
   4.67822577284751        7.23909503324233        3.82874605987702     
   4.56332043968823        4.78287019453933        5.34567945500199     
   2.76630892534132        6.83568736472289        6.15193782026869     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.558978829336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.293257422312364      -4.939225131624422E-002  0.466256552658483     
 -0.459180944579968      -0.233750344416625       0.689514182907574     
  0.344313822135545      -0.133711864787763       0.413306318235202     
  0.729484160529413       0.462011488573555       9.774629765760498E-002
 -0.120555826619245       0.315652955021978      -0.313642915430539     
 -0.285924229146872       0.463405223247467      -4.339351470205687E-004
  0.258640377864451       0.113992643935985      -0.137238337003762     
 -1.332303801514071E-002 -0.316047464007751       6.181583525915526E-003
 -0.340519024810789       5.830624330697514E-002 -0.543595656251143     
  0.385290064670531      -0.689519268321156       0.747691983676714     
  0.208334909694496      -0.273202028193705      -0.439493745660573     
  0.400413788249492      -0.303287743282750      -0.766518274620361     
 -0.309947366988566      -0.519648670378207      -0.118526268828898     
  0.156895684729975       0.174237410051731      -0.262583960616151     
 -0.147122647270219       0.149597811956666      -3.205157618169647E-002
 -0.117826958710224      -0.394186073462843       0.407407455329157     
  3.742682044607672E-002  0.235211764097209       0.761360902196457     
 -0.510533896084230      -0.284101692933037       0.269993759161944     
  0.250804601446942       0.268743983204113      -0.280197082582739     
 -8.429288116271169E-002 -1.737558864327740E-002 -0.421271051424856     
 -0.324020335268437       0.128405929509602       0.367524570881866     
  0.668146477592672      -0.189574923080697       0.409082088816979     
  0.384680260789549       0.147042777819362      -0.109674185173673     
 -5.622376283711531E-002  0.436752963586234      -5.273062115144495E-002
 -0.579874657113965       0.598426490226906       7.010899747533409E-003
 -0.443584801739802       5.728461309309215E-002 -3.178751053916126E-002
 -0.568973290401788       0.428920751246269      -0.256380438518753     
  0.395752883286927      -9.126373397945077E-002  0.427126769254535     
  0.346199688201272       6.867038029633789E-002 -0.473249773767885     
 -0.426964314408748      -0.804966803418007      -1.473072349801326E-002
  8.228051116359671E-002 -0.400909675874160      -0.197909717151535     
  9.058235526717119E-002 -0.394536217291051       0.382197680304139     
 -0.276371107613972       0.216530807527835      -0.525750295694778     
  0.408977095001259       0.152615483234441       0.209272457362767     
 -0.222141256733612       0.577420783082067      -1.737777324909236E-002
 -1.777300923359246E-003  7.507186267256022E-002  0.313528470326956     
 -0.182232670418211      -0.120824118143863      -0.326123867648246     
 -0.163566261968833      -0.357090306236789      -0.570324176476683     
  6.960105713108009E-002  2.814073339810251E-002 -5.700401889556260E-002
  0.126645404263350       0.412171446864792      -3.356204035445404E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3672038544764       -21.9001176688643       -4.15236044146986     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.50981660180200       -1.27704129786615        4.61433552318149     
**************************************************
     Configuration num.    531
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.055452891448562E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98542804719792       0.182680056862739      -0.103586471247370     
  5.294260374359007E-002   8.16470644680677      -1.265960386350472E-002
 -3.659297438980923E-002 -4.183271666058017E-002   7.78510068805310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00916435667489       0.798857052461125        7.54785572034052     
   3.10386573790032       0.664951109527956        7.56415994927324     
   7.00023619717347        4.79302743027525        7.61604501507511     
   6.64761387017581       0.384460355799414        3.67792331435330     
   2.98626845883937        4.82020706789363        7.72787627149300     
   2.59511809614643       0.338048864903690        3.70656173235443     
   6.60678710231972        4.51048253960336        3.77079275963220     
   2.71218501130441        4.33612071257283        3.76182312675117     
  0.844958414041980        2.49477714744427        1.86943617669008     
   4.85536348188216        2.63753577507171        1.73637343176289     
  0.866342226251179        6.56261291797951        1.89146343605998     
   4.88216346018339        6.71631648907272        1.86321964127052     
  0.892268249757528        2.53675445252498        5.71995107346279     
   4.82972945180336        2.60461685314114        5.68313583128348     
  0.915750444034849        6.53688721815729        5.76606642980091     
   4.90300302942564        6.69652841716059        5.69967187632255     
   1.05506076823838        2.00692384763998        7.57531443955580     
  0.587552723739835       0.344679490962607        2.14262659757298     
   6.97988272464619        2.92103535889446        1.47371336787580     
   4.40838145791669        2.86460373258044        7.65919582689148     
   5.26365860713253       0.710670204090367        1.37285126299182     
   2.72410257738388        2.24976819095350        2.08241669061840     
  0.322246806703492        6.71406034786864        7.75170789904922     
   1.23801101302054        4.60736727577946        1.56214433625083     
   6.79024736917079        6.32660116512703        2.17321380149320     
   5.16285854772806        6.23047456519287        7.67500216245524     
   4.61997343176602        4.50252501014227        2.20528461319675     
   2.99822899095655        7.03576434985089        1.41366757752269     
  0.548268287972751        2.93071701787295        3.89670157748404     
  0.605166190481562       0.629840067276642        5.32571705511409     
   6.69158672284204        3.00038610309238        6.00613871935197     
   5.23121946360547        2.40315397164160        3.67951181653288     
   5.17390419420507       0.438994370096769        6.12115512392602     
   2.95774656572216        2.19399859062242        5.31742415018409     
   1.40389172257341        6.28661335505700        3.79874358839110     
   1.23147032478062        4.44146897486270        6.02869332226793     
   7.01280315400083        6.47767743181438        5.32550210761616     
   4.68548929879152        7.22618723457719        3.80290303021949     
   4.55458291620568        4.78003599823010        5.32673645379596     
   2.74972211150165        6.84334507307824        6.14844517058082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.521856463827     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369221910251054      -4.702516365397974E-002  0.333346391161099     
 -0.415846496167562      -0.118472862554476       0.553550054440288     
  0.349472805050229      -0.102636500460214       0.246563662135324     
  0.783553401341667       0.560478042622365       0.133342704376622     
 -3.388146904884523E-002  0.232811828512813      -0.418368644856191     
 -0.304508531905791       0.515791381911287       9.918771838121919E-002
  0.195381382579259       4.489417801692496E-002 -2.471850534631371E-002
  3.686987691392013E-002 -0.410892551583269       0.174460661051246     
  0.166172384256354      -1.394619623244896E-002 -0.393167967365578     
  0.444794751077293      -0.622663868734000       0.861008425391604     
  0.108465344247193      -0.206910273392546      -0.484400292790095     
  0.344986685548014      -0.251637007111812      -0.933718041733717     
 -0.325637049535595      -0.561082895407450       0.264722100364949     
  2.724550571984615E-002  0.115558594918720      -0.294373501704371     
 -0.603257516763205       0.180188522865152      -3.864743980565328E-002
 -0.102773465785112      -0.389670597278369       0.526577633414552     
  0.237402317286998       0.264929882552471       0.690106641017040     
 -0.373505818050302      -0.205184717550520       0.407027209257440     
 -0.181127547639738       0.415116083882742      -0.299773251113204     
 -9.395572610395550E-002  9.731349324638773E-002 -0.511883087624818     
 -0.504553044976515       7.493339971607374E-002  0.501773464322259     
  0.311327789637746      -0.292211624160839       0.403728939969763     
  0.504098829599345      -8.404652303706897E-002 -6.404659061472565E-002
 -0.126970087396810       0.462295152234120      -4.127279393220919E-002
 -0.340629157613665       0.446877434987035       0.114150896960530     
 -0.514347151712171      -4.366543097023469E-002 -0.157816236839804     
 -0.527074334220823       0.565810165750054      -0.508470720111413     
  0.346529967836647      -0.212434193423292       0.538038167879766     
  0.396603718300104       0.109374540532190       -1.10011657720701     
 -0.261538665469602      -0.738075698669799      -6.613852735137712E-002
  0.138161642403884      -0.129318508458953      -1.342981710669212E-002
  0.120693261419954      -0.518942534626963       0.393131579948772     
 -0.491475498012745       4.043716931769984E-002 -0.618234179409660     
  0.318372242458566       4.478288913848066E-002  0.137122438364837     
 -0.197710954819641       0.654635420768623      -0.350564229187403     
 -4.113383143326260E-002 -6.694954490481964E-002  0.491084204349437     
 -0.141055559988048      -0.192819304926778      -0.243425532531225     
 -0.311651807553841      -0.234940383446785      -0.464543333008205     
  0.181802950316540       0.160626660323662       0.104746153396457     
  0.503111209663731       0.461767231982084       4.803607896567906E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.0413463628674       -22.5335154460020       -1.62976546903510     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.89550194307404       -2.20903883080935        5.47187917821319     
**************************************************
     Configuration num.    532
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.065731898919515E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02859253927830       0.188789135363133      -0.116247406953109     
  5.280706067029414E-002   8.13788182241179      -2.084774453520522E-002
 -3.643984523683096E-002 -4.165766096826522E-002   7.75252268930571     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02938317798228       0.756168379111432        7.61722728444253     
   3.06763901216942       0.784587704869913        7.62546538916179     
   7.05365435408849        4.76223459554385        7.61632673352022     
   6.72234374883055       0.429711476010081        3.75199705690372     
   2.98746098645029        4.96229850019148        7.63817497025451     
   2.62400137749808       0.411789861479466        3.65999165709915     
   6.71864956147761        4.62903334486533        3.65627462156834     
   2.70827186515390        4.33687272958560        3.71704134177582     
  0.881542446650160        2.55594327275953        1.80792836468776     
   4.91833587890052        2.66595270084183        1.80981777101601     
  0.881637027493165        6.64280129665827        1.81614079577966     
   4.92391189132516        6.72625358852805        1.70014496258447     
  0.849652891666998        2.47140975846560        5.73982494727205     
   4.91373430595119        2.65398647748310        5.65771912063168     
  0.892741678204756        6.61911852156487        5.68106839008413     
   4.90310170063762        6.70359888357711        5.58942397618467     
   1.08932446053165        2.02588274737855        7.69577709459822     
  0.394889004027983       0.417616181399042        2.12104408984922     
   7.01866050283909        3.11830978419241        1.49338243537704     
   4.53309543274935        2.90587733960060        7.54255240803202     
   5.22751387507588       0.736076351140285        1.45675470401979     
   2.78880764197356        2.17914757366788        2.08739846415815     
  0.487253043478280        6.75734992998498        7.63619954624637     
   1.31062008952374        4.70311714295678        1.55811720079833     
   6.84701937789834        6.34579412232928        2.03881834615983     
   5.15962783371029        6.28167822097524        7.55525047774883     
   4.46936506576882        4.51493185946235        2.01154674901659     
   2.95465279260535        7.09354831560901        1.44693983186769     
  0.721071282873461        2.92801642758647        3.74524805734893     
  0.524355351885137       0.632421556885738        5.54283204201681     
   6.89279667375141        2.95837065841112        5.97304904551357     
   5.34619203165711        2.43777192234832        3.76846741109692     
   5.23558033909293       0.444102758410859        5.99941782258827     
   2.89519933241933        2.29551188966824        5.31196899434126     
   1.36615590274482        6.40811299227601        3.76992732602862     
   1.13078887782554        4.38498096573448        6.06356431534866     
   7.02644175259362        6.40204345355681        5.24486699505484     
   4.65528789118329        7.09538065100228        3.67723034967851     
   4.70001598322399        4.76034403043887        5.25531812432753     
   2.80069337479726        6.99786624951226        6.02238597757839     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.536720634744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.057512039485154E-002  0.330038487507750      -0.465090271510232     
  0.378620933475137      -0.338601156471916      -0.574760898110273     
  0.256121018483098       0.350159495998392       -1.06038244479513     
 -0.247038489288304       0.105680491330290       4.553478997036822E-002
 -1.126899009790895E-003 -0.560209673192382      -0.527519865479701     
  0.247065889206873      -0.121101540121152       0.809205421696374     
  8.883599959704282E-002 -0.734665131834346       0.720715413067552     
  0.248807193615877       0.187037627477751       0.473270413198098     
  0.113950729100870      -3.945920735014656E-002  0.512331967125605     
 -0.142370645390652      -0.398490268973579      -0.688219279095561     
  0.207414450079588      -0.482589571746585       0.165703001055540     
 -0.177205150274868       0.241357319257836       0.742188581080608     
  0.145346325492041        1.21233917113114       4.569161315322180E-002
 -3.648691610223570E-002 -5.412676961085091E-003  2.328128394128875E-002
  0.120776517256084      -0.374032691358507       0.406518312058686     
  5.968206654406728E-002 -0.410259227364709       0.447213807400660     
 -0.283105313907285       0.308078876850873       0.369761121617603     
  0.315537100685269      -0.507757776818418       0.424204830163996     
 -4.360054976983953E-002 -0.188423083889524      -0.132945934638730     
 -0.289649576896044      -3.926609647821498E-002  0.503512301121787     
  4.504127536273815E-002  0.308011602902060       0.292610360901430     
 -7.451882820459585E-003  8.156108728592935E-002 -2.036258357631938E-002
 -0.191057777864521      -0.131500136811933       0.102901997105299     
 -0.257912757930624       0.310096503203744      -8.547271298054462E-002
 -0.461583322198707       0.331867295699832      -0.121802839113976     
 -0.189415584766790      -7.470466479677694E-002  0.227506484851266     
  0.262207633965992       0.425612837634223       0.358584860024066     
  0.744432741139802      -9.066261453618517E-002 -9.063584746480659E-002
 -0.438588910280811      -2.096877842096757E-002 -0.393838741223142     
 -0.187915843513866      -0.970641698981073      -0.991019931982972     
 -0.796132618108001      -8.798037555929011E-002  0.134270197754691     
 -6.301543384632131E-002 -0.177885947366317      -0.561752477880197     
 -0.221170872348411       0.286114252451790      -0.265644760168025     
  0.888970115959836      -0.317740700621036       4.926252698315407E-002
 -0.289763845400169       0.193869678784303      -0.320881918050576     
  0.313492263321273       0.296792321050911       8.921417885378685E-002
  0.250563745463708       0.515806976398421      -0.174856255429906     
  0.202835158748251       0.337750918963966      -0.573696700664969     
 -0.395082466111998       0.353704837940633       1.534534329924539E-002
 -0.116478641492175      -0.193069741043806       7.957187396048312E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.94634049883225       -13.3190944078067        7.69738834186749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.74897534168823       -4.21705791998341        7.62564630829594     
**************************************************
     Configuration num.    533
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.065731898919515E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03204967365351       0.184781999597046      -0.116273681978195     
  5.279153734922208E-002   8.13464211816730      -2.201813143673065E-002
 -3.644416817109213E-002 -4.166260290280739E-002   7.75344238711803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02990036602437       0.751995374111127        7.62342219182909     
   3.06753879965435       0.790213835468188        7.63060622933237     
   7.06153975990012        4.76082533772903        7.61072578316099     
   6.72770901802393       0.428763852458996        3.76160806502788     
   2.99009493318991        4.96866607080732        7.62961805092347     
   2.62789457118600       0.413774932134294        3.66885328860105     
   6.72824743426069        4.62875861732537        3.65212734433981     
   2.71155808305730        4.33662860567507        3.72292865862774     
  0.876101859350720        2.56473085854151        1.80727065804708     
   4.91432924189142        2.67065804708714        1.80167543218385     
  0.884358185320440        6.64957288629624        1.81298858831079     
   4.92080528766947        6.73272428401080        1.70132004744068     
  0.849466095488721        2.48524623540811        5.74102792981319     
   4.91405604026388        2.65004366980850        5.66480867218727     
  0.895261693586509        6.61703371323836        5.67689330577432     
   4.89188724860801        6.69899882254446        5.58328079439520     
   1.08797731182506        1.99847546027361        7.69113467779426     
  0.390354192040380       0.427463798847725        2.11118852835703     
   7.03918166421569        3.08420004669377        1.51854679068402     
   4.52481938967636        2.87869736938304        7.54343760516575     
   5.22585830042619       0.739390810993164        1.46182427972234     
   2.81662109900982        2.18811557331593        2.07253488145043     
  0.483876464073969        6.77457964649449        7.63836421433527     
   1.32047770920575        4.68941213557921        1.55123010573870     
   6.82698216771259        6.33660847508213        2.02124660366355     
   5.16766234362542        6.29180807657209        7.55821375275534     
   4.47959561413554        4.52125630210657        2.00298634858292     
   2.95843389279114        7.07794939173702        1.42737246625158     
  0.703482623032800        2.94027081979193        3.78274998856210     
  0.507181094912066       0.637915531442918        5.53716794394636     
   6.89153055722525        2.95061757984274        5.98140295259423     
   5.34916654208614        2.45513065476972        3.76388055416113     
   5.25608545981554       0.459405486243889        6.03415035911901     
   2.89345682241604        2.29858008397522        5.30473774239033     
   1.35912366483141        6.40180669424803        3.77390372390486     
   1.12277580889600        4.37910678381110        6.06128704622573     
   7.03901136364674        6.41190156350933        5.26218947521518     
   4.68792249883504        7.08884197089645        3.66969705568954     
   4.69697617348683        4.74557916629996        5.23450215512414     
   2.77738657452501        6.97681355703344        6.00047471645138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.476596272310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.040612400712347E-002  0.345354446831384      -0.451784189647576     
  0.434607007710739      -0.405043125333921      -0.555735260118000     
  0.194579970834002       0.358902927033550      -0.925256888100247     
 -0.239657519755534       0.258095078864327       2.760784786819329E-003
  2.964751403941756E-002 -0.611139906545099      -0.391256910896922     
  0.214306971727094      -4.085747833965300E-002  0.659088246002248     
 -7.560707092646995E-003 -0.693915165938187       0.741412427269304     
  0.292634914797569       0.136681733485601       0.332695135000261     
  0.494686378980183      -0.197506004399824       0.612437245554948     
 -4.253514903725592E-002 -0.466345640825736      -0.515921812776213     
  0.142842375470280      -0.550105473907909       0.144394422434350     
 -8.258029698113106E-002  0.128379547253578       0.558608602987284     
  2.128135103360581E-002  0.778668637589952       0.149592573413698     
  7.193070688539978E-002 -2.547887708665087E-002 -0.183095422445716     
 -0.139684417133766      -0.299092335972170       0.499311794480297     
  0.284691292527163      -0.298092036960314       0.591979041048478     
 -0.310202137839284       0.537774600063048       0.333820008538304     
  0.454985755677461      -0.593123888530835       0.619409106111879     
 -0.309702412932144       0.108548512394830      -0.385175207404450     
 -0.275665142263773       0.173067106411476       0.537047916801569     
 -4.104325700379476E-003  0.269246153634465       0.331026731892745     
 -0.417338749070087       6.719863317039429E-003  0.166690867956462     
 -8.032954535873188E-002 -0.339739694954884       0.100271403117982     
 -0.360107307710944       0.398174546401848      -8.239351222497920E-002
 -0.189062571882383       0.321870873872079      -5.669157498556842E-002
 -0.276668330012700      -0.190277490175109       7.040022271086138E-002
  0.214263357602472       0.406738568073128       0.326477801063672     
  0.720828888999182      -3.931431960672241E-003  5.680994338892172E-002
 -0.264889405103798      -4.948563937745403E-002 -0.762779487778751     
 -3.708094263788709E-002 -0.886034798001887       -1.04089680306775     
 -0.806882811056124       3.209016183119284E-002  0.192027813382189     
 -5.896632597876859E-002 -0.282855795876562      -0.476976170260461     
 -0.525937802820655       6.859477971589646E-002 -0.603491055344031     
  0.903382603947996      -0.381561499668050       4.800934382262710E-002
 -0.267703683315414       0.243337908770443      -0.523310986541365     
  0.366387151013671       0.455882776199905       0.234037541390115     
  0.136894347427531       0.360687477138724      -0.276811288072176     
 -5.186324893109084E-002  0.450243995808488      -0.429412191070641     
 -0.377472145220994       0.492969417402633       0.190514779939424     
  0.228844538390391      -6.221709860761706E-002  0.148500859661446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.34823218723318       -15.4284426341404        6.08524723316497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.39219419553146       -3.31663048259033        8.65243271301145     
**************************************************
     Configuration num.    534
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.065731898919515E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03573299931098       0.179753321015929      -0.115838971898338     
  5.277174291149521E-002   8.13084044433781      -2.305323208558767E-002
 -3.644926214986064E-002 -4.166842628759215E-002   7.75452612349893     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03067170232127       0.747270819167443        7.62877402831889     
   3.06797685740021       0.794688502067373        7.63436112624342     
   7.07038445020289        4.75824958291072        7.60395933325051     
   6.73340640733254       0.427321152781369        3.77220580192683     
   2.99307779046142        4.97221202473672        7.62075651341415     
   2.63243376867846       0.414904493546801        3.67962051293909     
   6.73664669353175        4.62694181299635        3.64961984329884     
   2.71559761073249        4.33596271972782        3.72873673255626     
  0.873271706826370        2.57221398247468        1.80942935063072     
   4.91107356364372        2.67170933905450        1.79135535555904     
  0.887809291628865        6.65326555921255        1.81044220983798     
   4.91783478388893        6.73996883250245        1.70619344879819     
  0.849614237672377        2.50173863369537        5.74369074550312     
   4.91485601692447        2.64496530639796        5.67076201665102     
  0.896610599918105        6.61283823301291        5.67538513419582     
   4.88261293221089        6.69214990622266        5.58020953905649     
   1.08278283150708        1.97809066558142        7.68946912588086     
  0.390831552189429       0.429932571074054        2.11228096372375     
   7.05533970202666        3.05064413761096        1.53730345466235     
   4.51481091971663        2.85200609144074        7.54854208204257     
   5.22452190996382       0.747370720815321        1.47158449350775     
   2.83647617473269        2.19636207602583        2.05990243031434     
  0.481531941415058        6.78537291878312        7.64225225404601     
   1.32445472182462        4.68091484796580        1.54296483020183     
   6.80421137774151        6.32923237332213        2.00424582745745     
   5.17253872869763        6.29813206579790        7.56107871321650     
   4.49351825269044        4.53185361499744        1.99889324839996     
   2.97169718901041        7.06245316913388        1.40931628522141     
  0.679505890646064        2.95217962230599        3.81229343906251     
  0.488593002985627       0.630685161036316        5.51497461747940     
   6.88352866069841        2.94139831129176        5.99216082055698     
   5.35185442715540        2.46614049702679        3.75550734531781     
   5.26952329116673       0.475445387914558        6.05944030315364     
   2.90021627174687        2.29396408702388        5.29886426861284     
   1.34847709433627        6.39868709639753        3.77062716746447     
   1.12078095975534        4.37743413469990        6.06373603581814     
   7.05500155165511        6.42472746809816        5.27542834899700     
   4.72012314556938        7.08653501034867        3.65863987091138     
   4.68855238720709        4.73593752709802        5.21576237637212     
   2.75821255727139        6.95391761302009        5.98128889525082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.427469474373     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.101099168155282       0.339016219876891      -0.391516737778567     
  0.459043206666771      -0.477061214417754      -0.503929500984694     
  0.114584213940020       0.403055205897223      -0.732708047960886     
 -0.224476879458570       0.377240970377626      -9.545841988899240E-002
  8.712553793075635E-002 -0.631491729161980      -0.200293616001127     
  0.168299768848618      -3.542881825991576E-003  0.504408795548453     
 -0.137229678120190      -0.625458731103127       0.674106642852511     
  0.320740005184312       0.116089172414090       0.157382590407980     
  0.727206980995901      -0.338583613689660       0.633010370193036     
  5.707840292366844E-002 -0.398908917880286      -0.299415675739331     
  7.936144393206042E-002 -0.585208390780582       0.144419186906448     
  2.288251125289485E-002 -2.134282618613079E-002  0.322700520440880     
 -0.108434747971337       0.190998447543960       0.179572273611924     
  0.142025727550918      -5.237984288415447E-002 -0.355686622636962     
 -0.348245245571393      -0.199812618527725       0.493626687258383     
  0.462860417045846      -0.154681357654420       0.635725583002164     
 -0.306435616188289       0.677997379613865       0.187695464201427     
  0.559284528453893      -0.603751860072421       0.679322108389820     
 -0.519674716724649       0.351219294680051      -0.574931563387748     
 -0.255627459042734       0.367780739377687       0.465622765623011     
 -2.825606439670720E-002  0.173611088489210       0.274571154619702     
 -0.712877165719309      -4.384799905556303E-002  0.333387270772622     
  1.481925426098792E-002 -0.468162259853400       9.451031771778425E-002
 -0.414244862028109       0.431458331797109      -6.564397467977720E-002
  0.113612000830882       0.280382946456395       2.088049399615462E-002
 -0.323063055087170      -0.269248390184069      -9.463387598263281E-002
  0.139228891844777       0.287274775024252       0.291397102169450     
  0.590957687812207       9.095999411053253E-002  0.170175228435256     
 -5.620174352474981E-002 -4.504450902171095E-002 -0.931395635596895     
  0.173962713675388      -0.559315672957380      -0.906491868715553     
 -0.766770673888786       0.135481255123663       0.214662878873697     
 -7.187157578115368E-002 -0.311029948689785      -0.318862517983126     
 -0.760308657782366      -0.128243683437817      -0.835958850983271     
  0.837743728112609      -0.377613219364561       5.311163317390848E-002
 -0.201799607459149       0.207693302019584      -0.616706906653152     
  0.379930514656067       0.565149616649692       0.311842295910627     
 -5.676134398951512E-002  0.155279460357377      -0.333892936861867     
 -0.291953252297947       0.493646342854499      -0.148699481066798     
 -0.328956602766488       0.548994766110211       0.349650428294715     
  0.557832680719944       6.367613678980558E-002  0.206168608948954     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.258365798476144       -17.0258567921412        4.81944794874417     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.02315775003279       -2.40305540720620        9.63848722476254     
**************************************************
     Configuration num.    535
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.065731898919515E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03920312342989       0.173732337311729      -0.115097901350838     
  5.275155908612255E-002   8.12644515045253      -2.482897848186000E-002
 -3.645589401981592E-002 -4.167600777395929E-002   7.75593704393370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03121975235231       0.741935265573918        7.63454705998888     
   3.06886812520823       0.797602815816094        7.63804995288812     
   7.07902457995612        4.75544079924766        7.59585077656582     
   6.73807327425360       0.425539206528055        3.78301955287381     
   2.99606701609932        4.97364523666489        7.61137655985100     
   2.63743727911876       0.414960787136617        3.69154528195995     
   6.74448970820890        4.62292348103591        3.64824526458594     
   2.71988314688150        4.33509087233776        3.73368324022456     
  0.873797906060358        2.57816586708559        1.81437972600601     
   4.90844931189764        2.67062136916471        1.77926673856980     
  0.891807745120937        6.65389945576291        1.80849452903454     
   4.91472206887791        6.74593816616241        1.71276964143676     
  0.850392551646311        2.51907424102973        5.74673162457156     
   4.91653243926649        2.63911994287495        5.67469082416737     
  0.895773248971758        6.60608362873997        5.67566286355682     
   4.87521955141573        6.68347970455598        5.57951182440122     
   1.07121780340485        1.96445387432577        7.68841876118681     
  0.400319720255254       0.425062105726456        2.12659541712683     
   7.06357591677935        3.02261732067346        1.54716363148955     
   4.50090440706066        2.83023471539029        7.55838284855577     
   5.22322328614294       0.760072147420107        1.48439790263225     
   2.84484700898623        2.20294963148197        2.05221480757114     
  0.482222529185628        6.78924203671709        7.64537545589102     
   1.32263492382413        4.67904614362697        1.53174895762763     
   6.78455108428518        6.32504054949358        1.98737937093175     
   5.17125166730351        6.29696915255305        7.56177362602925     
   4.50737629514826        4.54602106548212        1.99773125085294     
   2.99173021106290        7.04786148199113        1.39358964328810     
  0.655540008502369        2.96312098963101        3.83059881467528     
  0.472859026688017       0.614721267503805        5.47892347870857     
   6.86876484813183        2.93399453491316        6.00483535935704     
   5.35292558565497        2.46944688198701        3.74596046462642     
   5.27233023794023       0.490173475503297        6.07206905461310     
   2.91623949808955        2.28116018114056        5.29428750400698     
   1.33509816375167        6.39860338575068        3.76039618769690     
   1.12455232791735        4.38331742525779        6.07052770214161     
   7.06918819961906        6.43863086260758        5.28523888053042     
   4.74671746754725        7.09056862879215        3.64550057565450     
   4.67530050610809        4.73419031598555        5.20098046539061     
   2.74637415618806        6.93050849226323        5.96645051024714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.436268793390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111519930450817       0.302295001768048      -0.311463070085026     
  0.435588070357258      -0.540230072708256      -0.445523510515059     
  3.555457946977635E-002  0.463976418020129      -0.495701728247079     
 -0.215183479582495       0.454097942933370      -0.243461982367098     
  0.154930094605168      -0.622029647411531       1.020375997092959E-002
  0.104037272235478      -4.308361382381709E-003  0.362245474551822     
 -0.290728475634580      -0.526326986213100       0.529677385954417     
  0.345586929113983       0.133093129492881      -3.036070201671997E-002
  0.756214689609005      -0.430793885067837       0.566785333908120     
  0.136870477170506      -0.215917949993280      -3.743624596848853E-002
  3.822499676498543E-002 -0.599273111718743       0.148266693492706     
  0.144882368429072      -0.182513211414325       5.118244494700737E-002
 -0.214465923931879      -0.383623215371260       0.144043362892529     
  0.145636264805425      -7.714164131317210E-002 -0.447231282711664     
 -0.435981629682839      -8.002830094045872E-002  0.407518456919196     
  0.579942093550596       2.214623578308660E-002  0.595005730386436     
 -0.254258804952883       0.730376940284640       1.751303765236334E-002
  0.588563128391239      -0.525175703391878       0.585346045218208     
 -0.590283752685023       0.508559652219959      -0.676613169030750     
 -0.219470195593039       0.510578832546089       0.276735155779422     
 -2.716604472184370E-002  1.570236276004131E-002  0.135836859174954     
 -0.864611787844768      -5.690465756223894E-002  0.445562750209677     
  6.653720588309442E-002 -0.487858042013623       9.750446905890285E-002
 -0.427429222781849       0.407687400954525      -2.528919083937116E-002
  0.383099608423267       0.218089506116019       0.109244994406641     
 -0.308838222036391      -0.285510339179718      -0.239853678384490     
  5.932025065839973E-002  9.298405653504931E-002  0.274271194836398     
  0.366812707848258       0.191597749953790       0.244450089074599     
  0.141744893047355      -1.959833503930905E-002 -0.911507016915983     
  0.410896446669721      -0.129810467907211      -0.612476358906687     
 -0.688473710538733       0.195325835586445       0.189096470835589     
 -8.472914907027398E-002 -0.254581767466913      -0.144789742089338     
 -0.865132445962465      -0.301179609351122      -0.910320746355644     
  0.703721510616891      -0.292985028305106       7.387137692662583E-002
 -0.105717115827390       9.202697220676841E-002 -0.582495317474504     
  0.341892158715121       0.567363549086185       0.295437143785808     
 -0.277350102676634      -7.189707577817991E-002 -0.356007001639606     
 -0.487671457494196       0.465585887632218       0.218567516193955     
 -0.251878875375621       0.515217518336066       0.456830172443437     
  0.776609558625328       0.175523828962280       0.231670585166190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.43053838206857       -17.8506199698550        3.50784888533301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.56894866677537       -1.60616054006735        10.3969493295971     
**************************************************
     Configuration num.    536
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.065731898919515E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06688755221444       0.124998355330704      -8.728779643662743E-002
  5.263157530843305E-002   8.09598987845109      -4.139235149343072E-002
 -3.652067641140744E-002 -4.175006634604823E-002   7.76971940106075     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07612031085162       0.747858784637676      -7.847174032364625E-002
   3.08848771943471       0.788998252546337        7.65667658899462     
   7.13569322694866        4.75070964328413        7.56280230850395     
   6.75251500355697       0.424468839787865        3.84277723700554     
   3.02790959367513        4.94850515631786        7.56857670095436     
   2.66700304873075       0.404785934514915        3.78467464894796     
   6.77895308443257        4.56975170717861        3.66722380890661     
   2.75709151451518        4.33469912140534        3.75772901835692     
  0.891153279482924        2.56910158089671        1.87228533913088     
   4.92906275027964        2.67415147599999        1.75544648490085     
  0.910124591143378        6.59550778300034        1.80599888748226     
   4.93084843329353        6.73910614504162        1.74420112723813     
  0.835846107624298        2.55578402429536        5.76017010085810     
   4.91767144466364        2.58909747569120        5.67710568203681     
  0.870984599938079        6.55910506072005        5.68665384403837     
   4.88245177477155        6.64645563446641        5.63173346933017     
  0.977561013163996        2.07275296842315        7.63958521376175     
  0.588589413978013       0.352987569124091        2.27949252245724     
   7.03700866824023        3.00115309508721        1.43827997584044     
   4.35862637180085        2.86089833574430        7.61493264367356     
   5.22477851824278       0.772605854994885        1.49975254918591     
   2.69577419282923        2.24562579827554        2.15797710592812     
  0.478195836161208        6.74255204513259        7.66886551760554     
   1.20960401636250        4.73543250291553        1.45941889365203     
   6.81734454521080        6.33854298208884        1.98096778287622     
   5.11997162089692        6.19994000531242        7.49099178682647     
   4.58799211480146        4.55728369222492        2.10777321354107     
   3.08525305595266        7.03059053351190        1.37206717090331     
  0.607028423865296        3.03293638091000        3.80884315958201     
  0.600392198596303       0.628033382913072        5.27306106110558     
   6.72336015914813        2.91737499182159        6.10447586753161     
   5.36711097556225        2.43354631793559        3.74384867737718     
   5.10159110321310       0.448250596856053        5.98546158866298     
   3.08145613799968        2.18534615413777        5.32504021463395     
   1.28606943378359        6.31991712565738        3.67891248754288     
   1.17686853552652        4.48706857858424        6.12968561577282     
   7.02924770521938        6.42362644947052        5.29145652419153     
   4.71754146228413        7.17997901184500        3.71924231044992     
   4.56947112834533        4.78917377957418        5.25495740624213     
   2.81552149533235        6.85527589315581        5.95328472968155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.570394756876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.131857909310774       0.300750172976167      -0.121694590188526     
 -0.244304542749895      -0.455149990860879      -0.346133225357907     
 -6.374608751931296E-002  0.326468717723828       0.485352832566378     
 -5.424456070535053E-002  0.103989220719844      -0.797503989663165     
 -2.748109969786090E-002 -0.442657797095211       0.636286502160498     
 -0.203914423394188      -0.286550233504205      -0.127567555614324     
 -0.704561953693894       9.107479042865767E-002 -0.186118846259360     
  0.232945779901759       0.378260079701728      -0.291516240070952     
  -1.26561171239366       3.313336554919105E-002 -0.584468497416003     
  5.813947927845730E-002  0.253047342771763       0.559502713582958     
  3.392010509129531E-002 -0.106321624403433       0.233810111723718     
  0.391489360733698      -0.583492161794701      -7.189350999252618E-002
  9.031260134423870E-002 -0.222390280350534      -0.516149675548149     
 -0.492461171032031       0.192676090247459       6.450630231943123E-003
  0.460168993608164       0.312686971414642      -0.311844184388289     
  0.129087210565617       0.314414057525025      -0.480676241671524     
  0.360401012594722      -0.292506749772168       0.281227996088996     
 -0.575066170583437       0.679870214803623      -0.563932969127074     
  0.240923957780701      -7.504425909109839E-002  0.160116052518568     
  0.183544008712546      -3.840506246548275E-002  7.800717919886221E-002
  0.122509395631485      -0.160227602292181      -0.436209900829622     
   1.05052230312328       1.838460893569445E-002  5.001582736512521E-002
 -0.139353873404584       0.650736957436048      -0.350362036192661     
  0.216694579633655      -0.616642466345530       7.417014437999843E-002
 -0.130532762938482       0.273214200830935       0.266381022357222     
  0.451949287707347       0.174710972950580       0.867472735915704     
 -0.106034354300319      -5.009744810535743E-002 -2.723826912199412E-002
 -0.310611664209936       0.109114411390614       0.198074694100306     
  0.213108577940017      -0.115677365832853       0.362541897445374     
 -1.849846704205304E-002  0.190550385555532       0.830654518252902     
  0.724850875390911      -0.231050991028301      -0.343168492744957     
  0.118123624905175       6.746900779117723E-002 -0.255782044231543     
  0.686165242593617       0.241186253145211       0.706547857939572     
 -0.905849240714363       0.549763136937843       3.619733608003944E-002
  0.228944974173413      -0.385352906642466       0.729952609912850     
 -0.366585041419393      -0.690796445340095      -0.562287930339737     
  7.633783104425666E-002 -0.106537834622115      -5.506568258095635E-002
  6.263318653223302E-002 -0.377871809478232      -0.345731346411656     
  0.185475936202060      -0.507336973498944       2.126089428221815E-002
 -0.575447873744827       0.418266648775537       0.179321597156239     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.40325983725760       -4.51307096193863        1.84664990956063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.365816532098576       0.865454321509502        6.81863454861999     
**************************************************
     Configuration num.    537
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.066322561864873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07188044328503       0.118074618716670      -7.992261902659373E-002
  5.259980597639333E-002   8.09095515547843      -4.157261248282954E-002
 -3.653690588343349E-002 -4.176861971362435E-002   7.77317219701175     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07725036083470       0.743769901558064      -6.899141504399317E-002
   3.09236549995958       0.784443929384690        7.66166694811868     
   7.14487296635588        4.75311454685285        7.56465291142931     
   6.75409886856445       0.428009605667513        3.85030516658727     
   3.03439507351553        4.94030081129265        7.56842736062877     
   2.67084880354164       0.401732502168215        3.80039119739868     
   6.78106081037908        4.56102192230800        3.67387545782107     
   2.76502662168468        4.33658002438540        3.76200375140991     
  0.881851168924456        2.56342263243909        1.87673001925773     
   4.93546956626244        2.67994195456187        1.76427259462857     
  0.914128068314556        6.58150433912422        1.80958021375115     
   4.94242249634279        6.72838360510169        1.75012150299905     
  0.830303712874549        2.55401541717775        5.75861269517897     
   4.91249068710042        2.58264004634743        5.67885657473639     
  0.873718710545855        6.55540705568094        5.68860267733102     
   4.89009004021110        6.64768579129165        5.64431691626044     
  0.978584096095166        2.09036297243119        7.64401362433463     
  0.610871666663032       0.367689591141067        2.28376905490407     
   7.04262649704826        3.00990041512800        1.41169168447210     
   4.33664496795311        2.88465151052304        7.61929691136630     
   5.23436678443154       0.755514018065180        1.48308072940931     
   2.68485680447171        2.25592843875696        2.19076598327728     
  0.470394830328558        6.75493700305165        7.66636908427231     
   1.19415314105332        4.73524795118237        1.45359470505564     
   6.83274700463965        6.35088502230972        1.99759082143016     
   5.12801495919794        6.18514171438525        7.49948341459261     
   4.59090371294994        4.54363058631366        2.13755113173508     
   3.07183426519260        7.04031026109685        1.38320485976101     
  0.620283917965420        3.04348749763718        3.81590945213182     
  0.643754601643808       0.655657816743331        5.28409396529269     
   6.71850079875373        2.91292427219755        6.10857685352503     
   5.37075633459368        2.43466164237584        3.74890633307736     
   5.08300269913317       0.433036857418942        5.98665585568590     
   3.08275375106613        2.19187530048100        5.33973158172903     
   1.29554318366342        6.28040627069757        3.70449030986832     
   1.17132549183409        4.47972683707796        6.11879045138573     
   7.01314033017790        6.40267031690013        5.29379652237192     
   4.69665508103877        7.18428087851184        3.74414573479769     
   4.55941066847473        4.78243992256349        5.27687197267056     
   2.80807155154307        6.86807817411514        5.96275858189970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.565127653776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.580958018803659E-002  0.377661395459239      -0.181402927503994     
 -0.414235146092487      -0.345889438100159      -0.318620814529272     
 -2.296184892830465E-002  0.221969363713123       0.365499163969435     
  9.971784339680151E-002  2.828216891295614E-002 -0.681945906025277     
 -0.201115884298625      -0.394590811243787       0.541080671802416     
 -0.271497280081873      -0.155748848465287      -0.176055721675784     
 -0.563039241388637       0.108920440979043      -8.363039693716202E-002
  0.133588541986266       0.256307702705155      -0.163652565859891     
  -1.04318696749361       8.527996974238916E-002 -0.566584567102835     
 -2.822132090146278E-002  3.141303916810830E-003  0.364892854109160     
  6.333986032729255E-002  0.214931409711188       0.335505943268616     
  4.768925765550034E-002 -0.429158288716477      -8.294776944433363E-003
  0.235711349694999      -1.239906021634585E-002 -0.397469115055380     
 -0.467625503497563       0.323524283698545       0.154725584942985     
  0.332044433367627       0.271926834924705      -0.277790826258945     
 -5.146464041602464E-002 -2.966878449795161E-002 -0.526643863288378     
  0.376715476558147      -0.388598525196812       0.332862665570010     
 -0.746572456704006       0.404292506200774      -0.486409120510443     
  0.119558217809325      -0.207946929183275       0.398890088062580     
  0.334415606172234      -0.244400444845953       0.243160259378135     
  8.563519456661996E-002  0.111610071985179      -0.277405413987785     
   1.12769590756471       1.678534228112415E-002 -0.104542897916088     
 -0.115376721411541       0.576775215380567      -0.275010793966832     
  0.262446007103087      -0.601601876874358       4.417407968675029E-002
 -0.212655083282501       0.254272145175476       0.279891237694750     
  0.402541551471852       0.237343630348454       0.963169391767527     
  4.477260321731170E-003  0.156119572723245      -0.159360476024103     
 -1.547333132206220E-002 -9.381499161709383E-002  0.199238248550043     
 -4.299951214548708E-002 -0.148479341049721       0.201645351941606     
 -0.459603027158883      -0.135732081525155       0.628003567199199     
  0.724274629237856      -0.297683485121074      -0.363647028150681     
  0.186608915325922      -6.582663379048315E-002 -0.357648214943507     
  0.841497813413160       0.557083373446242       0.795715803917177     
 -0.873363492816254       0.510633884776033      -1.813359514766202E-002
  5.686386849365259E-002 -0.110197402880923       0.399038385191730     
 -0.308839984582675      -0.578130308132177      -0.388211544193255     
  0.299460952439668       6.983258934151353E-002 -6.333682853319747E-002
  0.342543610550023      -0.470515598428705      -0.614617084597225     
  0.231041833483628      -0.409281297836246      -3.733239114530034E-003
 -0.453361471401620       0.312586045816179       0.243491050180785     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.22801309572864       -2.69363277217742       0.833566347892818     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.584681351491023        1.11603456493654        4.52158462208314     
**************************************************
     Configuration num.    538
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.066322561864873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07660351312313       0.111160080133696      -7.243235486279961E-002
  5.256707771572981E-002   8.08603565134102      -4.138738602646261E-002
 -3.655289166494203E-002 -4.178689449668113E-002   7.77657314816972     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07883363870616       0.739848302625928      -5.970118061829065E-002
   3.09533219614928       0.779346123348940        7.66601506092044     
   7.15442215121630        4.75552859342907        7.56791743085417     
   6.75614109342618       0.431827420947093        3.85666560876425     
   3.04099622214141        4.93060924327811        7.56947515580464     
   2.67433788261431       0.397952363521302        3.81608349204073     
   6.78134645969309        4.55227964976793        3.68068619728201     
   2.77302070038969        4.33830792811273        3.76605859269661     
  0.867097819043577        2.55817674971176        1.87880076417523     
   4.94152864090446        2.68565484769705        1.77485019508909     
  0.919069206207408        6.56835776642599        1.81450529600206     
   4.95458250023267        6.71473227699442        1.75593517101101     
  0.825917402448088        2.55239996044438        5.75655609261495     
   4.90530717570826        2.57827416257288        5.68142818487070     
  0.877874443450704        6.55195465211604        5.69051943012781     
   4.89767720937536        6.64825696485542        5.65381037671845     
  0.984604209633922        2.10090983935027        7.65134771498780     
  0.623606282611012       0.388469544427277        2.28150413200342     
   7.04973826297257        3.01607896579024        1.39093716653549     
   4.32096886165796        2.90607688900149        7.62708467504141     
   5.24672832397184       0.740597612194998        1.46200000138187     
   2.69102071733249        2.26848423572663        2.22264611533222     
  0.461215717972360        6.77730923387113        7.66084265982587     
   1.18266537345793        4.72700615873383        1.44930301261977     
   6.84446769745941        6.36707880513452        2.01919637394061     
   5.14500305240778        6.17481205883310        7.52038835003210     
   4.59348046662654        4.53175451437834        2.16333724684228     
   3.05955142565574        7.04831515036616        1.39853293287223     
  0.633407088055556        3.05321493382853        3.82909691743705     
  0.678889746599000       0.681650586533977        5.30463141052859     
   6.72624942568581        2.90526799539449        6.10605938863097     
   5.37488125354513        2.43705937947300        3.75138886119244     
   5.07644843584605       0.423319618794101        5.99773514566813     
   3.07061250689589        2.20653842619144        5.35391635842650     
   1.30565473807296        6.23849994355015        3.73571414853537     
   1.16014467058669        4.46308786078104        6.10097059795308     
   7.00431455940279        6.38129842176000        5.29667939520885     
   4.68198242377067        7.18074548739820        3.76294121334299     
   4.55398858980097        4.77110369400798        5.29809724711514     
   2.79122688784412        6.88584576067414        5.97517298782788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.572043798136     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.513448791850795E-002  0.465636406734017      -0.270587179312351     
 -0.551404087339692      -0.236475156258647      -0.249793447754656     
  1.161929697040312E-002  0.101082531492927       0.213262503191998     
  0.219935338029694      -2.597713457856568E-002 -0.582251610579171     
 -0.352544066819073      -0.349293227198309       0.434126285047604     
 -0.356103142809207       2.493606723235140E-002 -0.244927740670015     
 -0.384677505763316       0.114736992704882       4.537574098688497E-002
  2.759755105341499E-002  6.660740878663814E-002 -5.975762521615597E-002
 -0.495078776536610       0.105027956753969      -0.447950903744183     
 -0.134598463780350      -0.253952122746707       0.166706564199314     
  6.978025765908209E-002  0.497913314387965       0.381646928722631     
 -0.241761542515729      -0.243113571287264       4.659586345795994E-002
  0.341140895864031       0.159640991529096      -0.227367044132575     
 -0.349165428678723       0.439822385075051       0.285589338191548     
  0.147717024403616       0.218021941179356      -0.210968171311195     
 -0.162795609486871      -0.342788300047434      -0.413511443655161     
  0.381097707013780      -0.423302094723629       0.376641057944180     
 -0.828577925646259       7.443610960953827E-002 -0.349943025740695     
 -2.718309073401069E-002 -0.292517147087018       0.599068794139032     
  0.475081211654589      -0.415297315782462       0.325111977468698     
  1.990275336744521E-003  0.340844384579514      -5.840770999179567E-002
  0.890559458152096      -2.936049465155445E-003 -0.266883086425285     
 -4.065375375478625E-002  0.351139335708802      -0.171487951541882     
  0.276042108703532      -0.452811972035944       1.206690899098772E-002
 -0.206610477594525       0.187315102260511       0.275877176680193     
  0.260578319582429       0.274192691714503       0.861279124461014     
  0.121229515705193       0.351457241490797      -0.281945796546668     
  0.208934302001101      -0.283164483815686       0.179557210005721     
 -0.291398073117529      -0.198918211179163      -9.495785010040034E-002
 -0.802392929709919      -0.515727206009832       0.360786329015761     
  0.530225397902570      -0.325918196244808      -0.362756589411153     
  0.221279633373765      -0.207591600256874      -0.394919713073132     
  0.876007637659683       0.782013094220624       0.760704507181010     
 -0.667368982675444       0.418971682563868      -5.277098207532450E-002
 -0.120587793924201       0.232757741795898       3.843287264570472E-002
 -0.185964922108516      -0.302469787048755      -0.104983395691243     
  0.477099343250273       0.220804367222775      -6.724165377498911E-002
  0.536823950129053      -0.501777116816677      -0.778122897097551     
  0.266955546803022      -0.245979100311405       1.211777144933618E-002
 -0.224722718794639       0.173647144727760       0.295956492293046     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.28031159606406      -0.991871338379684       -1.15827705804885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.915290700416631        1.33322689503600        1.88889421060101     
**************************************************
     Configuration num.    539
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.066322561864873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08115979954416       0.103421476423628      -6.438370198236162E-002
  5.253825663116226E-002   8.08150158291031      -4.150451723840580E-002
 -3.656833821016500E-002 -4.180455283029411E-002   7.77985937761245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08043384461995       0.736367603095335      -5.039855456844261E-002
   3.09715088059294       0.773614898124258        7.67003264609173     
   7.16394766944438        4.75638035724523        7.57235984800011     
   6.75898187386479       0.434669526878750        3.86253916681970     
   3.04722675173687        4.92003276450878        7.57184626297723     
   2.67700066670170       0.394086261586675        3.83147372262008     
   6.78064367560409        4.54253731175116        3.68783897225809     
   2.78055180741093        4.34005757911192        3.76979439396802     
  0.850688093765124        2.55329096253287        1.87788424732082     
   4.94800120465847        2.68968879687911        1.78609776621247     
  0.924921744091834        6.55750437995307        1.82166956816258     
   4.96560613506771        6.69910779660071        1.76188132915912     
  0.822373598857840        2.55186457719527        5.75463975517058     
   4.89598753774546        2.57480952495011        5.68649372232553     
  0.883348252589756        6.54825390853308        5.69105524916152     
   4.90497829486800        6.64632507314661        5.66072137005907     
  0.997789703322173        2.10496237839942        7.66209894365381     
  0.623252338813620       0.410312779434857        2.27293857949914     
   7.05776364998041        3.01781514509487        1.37855590234368     
   4.31280495546490        2.92042272561147        7.63773551153453     
   5.26032561578774       0.731768764092248        1.44007148291988     
   2.71078538016581        2.27856553911482        2.24967521574721     
  0.452001580000737        6.80545111154999        7.65077975065004     
   1.17439462490957        4.71478197052248        1.44564150144507     
   6.85285890362978        6.38641963041190        2.04586687465858     
   5.16582717329307        6.17010313500496        7.54978231531113     
   4.59474324219843        4.52426547962112        2.18732865704168     
   3.05144257294405        7.05248697613364        1.41613674906239     
  0.642522254785759        3.06024638550774        3.84472509718295     
  0.701287529511076       0.701042055141988        5.33203405750318     
   6.74285884900425        2.89155727949105        6.09788292135460     
   5.38022033422076        2.43793996966530        3.74987104700990     
   5.08207162550815       0.422978416704197        6.02254857695841     
   3.04615604781367        2.22761631964474        5.36601987014277     
   1.31401147833421        6.19914721805315        3.76904254530885     
   1.14602234239371        4.44221893151413        6.08181919889551     
   7.00264612180334        6.36292100568379        5.30053717134909     
   4.67631661627257        7.17112506824787        3.77303966901956     
   4.55317061325837        4.75724930035527        5.31896946758695     
   2.76927870634198        6.90400890929047        5.98947168144693     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.563515751252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171525176406135       0.538639285690256      -0.387685578380164     
 -0.643648187279005      -0.136698432817860      -0.135315593056639     
  4.266299935380801E-002 -2.853716924839499E-003  5.951190749845805E-002
  0.312153741527281      -5.511689076604429E-002 -0.497053548278105     
 -0.467848632930703      -0.324061157236638       0.356240518605750     
 -0.433210259984013       0.217077118802426      -0.326378700483071     
 -0.207619988375707       0.124995514053910       0.173546632891178     
 -6.297038593141688E-002 -0.164079015767218       1.178772478574691E-002
  0.157783009880449       0.117439381874068      -0.277591257866620     
 -0.263812633955692      -0.462318135030982      -4.698814563256332E-003
  3.051525393630752E-002  0.707742324444511       0.323043774911438     
 -0.430405652835376      -4.247416209431149E-002  0.110923413000513     
  0.406972361847059       0.237304681266960      -2.861341235890988E-002
 -0.169431810411701       0.501823033240411       0.352228521433509     
 -0.112577120662093       0.182321219321059      -9.159917107517085E-002
 -0.181714915314343      -0.484848489480103      -0.207864151200925     
  0.352054342627024      -0.389288776674365       0.398044918532424     
 -0.794539285645651      -0.217672530668946      -0.164433709505584     
 -0.170974372751221      -0.307554087595377       0.716539453235947     
  0.573244499847766      -0.497881710051971       0.347551812802874     
 -0.124857610842632       0.481582626678764       0.187187353780879     
  0.496014068062013      -4.097065626206893E-002 -0.390601000702055     
  6.578724754887051E-002  2.390674901697515E-002 -4.848633574985885E-002
  0.270454334539458      -0.243571258461157      -6.033204838641636E-003
 -0.143263177377551       7.927883339734691E-002  0.245000089357256     
  8.731653234839450E-002  0.262611920996466       0.636041174485202     
  0.241745460358292       0.481291334266456      -0.398735702272005     
  0.328048568552442      -0.427910482483585       0.150602901315804     
 -0.479646201029481      -0.253016384590148      -0.468065274118879     
  -1.00008555055515      -0.862117723651755       6.371440399416464E-002
  0.243530178370638      -0.292678719975286      -0.324887859854906     
  0.213946218297400      -0.321759458059031      -0.341673667677392     
  0.776547536320309       0.791686494499872       0.575431533550725     
 -0.332203448838650       0.296055781157559      -6.115795085699174E-002
 -0.262446010370640       0.569665061556379      -0.283622075383094     
 -4.932117733798774E-002  6.782652761516060E-002  0.210572045838245     
  0.580354078110255       0.309799432910445      -7.010580688564889E-002
  0.605715349884376      -0.460198296964334      -0.793833031807555     
  0.291499105082080      -6.570440181142717E-002  5.169817390234290E-002
  8.756545152246027E-002  3.867601342356789E-002  0.317290564294598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.94472748817972      -0.150209508458764       -3.32414834592384     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.28159717765853        1.22004032007967      -0.623347726127910     
**************************************************
     Configuration num.    540
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.066322561864873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08525734639089       9.545767599973198E-002 -5.671974463073858E-002
  5.251538466585545E-002   8.07774330850721      -4.181974412004218E-002
 -3.658373501316343E-002 -4.182215429910035E-002   7.78313502447170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08211295194055       0.733396693862194      -4.150168603070850E-002
   3.09763563657306       0.768223431197465        7.67385058564526     
   7.17263976126769        4.75719491491375        7.57700895943278     
   6.76229372599940       0.437829609254291        3.86725509998490     
   3.05257515138551        4.90947843139166        7.57534297610172     
   2.67873213263400       0.390587371963316        3.84589571290853     
   6.77873793350380        4.53315392177027        3.69501696354529     
   2.78750871258625        4.34206986817600        3.77282404244581     
  0.835657257908908        2.54939020690986        1.87463091148987     
   4.95375366778165        2.69180776450074        1.79721538338951     
  0.930196444438878        6.55075972704922        1.83021949387730     
   4.97373875043769        6.68467130281710        1.76749762390206     
  0.819000246815264        2.55219568143013        5.75270608751738     
   4.88618738234736        2.57360784928946        5.69346716165301     
  0.889383282258908        6.54607333435394        5.69186355275296     
   4.91119216219425        6.64268288209898        5.66553518444989     
   1.01673304328850        2.10491422225673        7.67583101878157     
  0.611776749266107       0.427458736592677        2.26158588322953     
   7.06635809246495        3.01674712557421        1.37658254958397     
   4.31240164664479        2.92854820017541        7.65108826733659     
   5.27037736939737       0.729448723390246        1.42002425872156     
   2.73719241290994        2.28718656030726        2.27159046791493     
  0.443361126742084        6.83396980003829        7.63807311012612     
   1.16927558103519        4.70264740509407        1.44319316560841     
   6.85807792769571        6.40487559568645        2.07791810891413     
   5.18750205557056        6.17056657337936        7.58391316423761     
   4.59885982162710        4.52269788712585        2.20730250070604     
   3.04912217898515        7.04972745288076        1.43499160414518     
  0.646822118626032        3.06302571318464        3.85506014826307     
  0.710017724847228       0.709312971334840        5.36017177862046     
   6.76169098777508        2.87327304591149        6.08363208116437     
   5.38928348774965        2.43390671349969        3.74515242805875     
   5.09891328405426       0.431107610010484        6.05576525181543     
   3.01392821911019        2.25556583288266        5.37773748358335     
   1.31727722222619        6.17093171013118        3.79898681190310     
   1.13208457530793        4.42240508991908        6.06586252939049     
   7.01193174111238        6.35028787541940        5.30332231865258     
   4.67824525515492        7.15389489623001        3.77459556852333     
   4.55791056163769        4.74414920784279        5.34018812281458     
   2.74759987611123        6.92270666266081        6.00883695536571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.537289373853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.229359249229985       0.596813932150954      -0.503309598127846     
 -0.671005771598327      -5.997088966925024E-002  1.464013586021803E-002
  6.631827816912633E-002 -9.696607531759173E-002 -5.138641823429532E-002
  0.390216535535671      -9.390003485501083E-002 -0.422961023670907     
 -0.540014387608129      -0.321729773984840       0.332259900317893     
 -0.483888063633710       0.383055062330578      -0.407749976696398     
 -4.542534246217005E-002  0.150333809667500       0.267949014036547     
 -0.149053691806548      -0.360039252499687       3.683479272681924E-002
  0.742020110969118       0.143567259534578      -9.967603788690294E-002
 -0.379825196274839      -0.612548630221291      -0.157042606226730     
 -4.526882905248170E-002  0.826515057617040       0.208019999241066     
 -0.506572760603211       0.131706682197243       0.207487709624243     
  0.432554505299276       0.184199540927079       0.138157371251477     
  6.358135509210474E-003  0.507121806855934       0.356560717075866     
 -0.404717489671604       0.172022935300448       3.257873019068677E-002
 -9.661315612363476E-002 -0.444524111480799       2.800768636063827E-002
  0.283233855758342      -0.311334519206991       0.375003741852475     
 -0.662379294242957      -0.400463752152798       1.876937027765924E-002
 -0.304010442007073      -0.267572961964346       0.722880447842518     
  0.615851164869014      -0.501654980011651       0.325514486540067     
 -0.261147856105603       0.542945223418500       0.416018196929380     
  0.124711413115405      -0.111074842738833      -0.454921899382385     
  0.176487075536111      -0.327842986317095       7.793882828324579E-002
  0.261496040199145      -3.816533563357675E-002 -1.864716140244438E-002
 -6.004376063140326E-002 -3.037054661554164E-002  0.164696151787317     
 -6.918963201580233E-002  0.215405876932768       0.339668426894535     
  0.324819205238986       0.511148731025032      -0.475562880780463     
  0.337549135087815      -0.493554169672988       0.104778473849594     
 -0.586589401747519      -0.295868648635400      -0.771401867173489     
  -1.05279981994501       -1.04613997140981      -0.197723513049354     
  1.144596966843798E-002 -0.195369156080797      -0.233867497954586     
  0.139686899699046      -0.369315479516809      -0.224505450396217     
  0.564141182214448       0.612780633409077       0.285964697865510     
  3.241121199054976E-002  0.136291658897829      -6.916935459284783E-002
 -0.299979883723624       0.811076435544069      -0.512659785945677     
  6.473498742982946E-002  0.441731947852477       0.482528325304096     
  0.545266216328348       0.332291673441153      -4.774181628680881E-002
  0.547497288062945      -0.342580797400268      -0.674142342992256     
  0.290026202493483       8.620139976083965E-002  8.209320855773394E-002
  0.442231505416460      -8.010629889588032E-002  0.285095192864435     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.21167454687845      -0.643094191523792       -5.15038653332843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.50868258981672       0.773779859622835       -2.47644205513574     
**************************************************
     Configuration num.    541
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.066322561864873E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09238963714757       2.472033269910067E-002  1.287538381626312E-002
  5.218579487411725E-002   8.01767612966919      -5.456643831337496E-002
 -3.659862690696232E-002 -4.183917856026310E-002   7.78630325262459     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04161949384152       0.748267161966822        7.76796421124585     
   3.06423304235875       0.693074640920740        7.75681847813458     
   7.21896069797755        4.74468614554418        7.59907885668151     
   6.80266147480857       0.462501300512203        3.82398863351935     
   3.03948687017233        4.76280229269968        7.66305230684725     
   2.67292013896312       0.399374331761191        3.88981888564065     
   6.72294238636619        4.44961130118230        3.74682891982753     
   2.80754048238453        4.33516995994806        3.76516433247492     
  0.906059471562121        2.57160805106513        1.84499933602430     
   4.90475226557127        2.60875130532538        1.87222810820911     
  0.913852483111455        6.62099553933043        1.84392941613633     
   4.96349849766068        6.61731937923712        1.89919188537395     
  0.841756630726901        2.50428843892740        5.73780817566374     
   4.96122747161644        2.62936172779831        5.78821719841215     
  0.907114994522646        6.61601458493753        5.73625721064534     
   5.02263392434825        6.63028556693806        5.77919304362120     
   1.05829129139337        2.03173083228028        7.71552901653196     
  0.551567985176313       0.477250569907496        2.20630972898121     
   7.11819594159619        2.94201509612951        1.47192024882020     
   4.51590059900536        2.82156883802516        7.66687661188515     
   5.16979256629807       0.639530220382108        1.58153956056514     
   2.71293633708228        2.23204813520000        2.23597176879330     
  0.475519708099758        6.78951871882880        7.73033536480909     
   1.29524763063556        4.71717709930942        1.53442862603183     
   6.85676148082303        6.29676288443409        2.19694123290158     
   5.27785673545934        6.24726077035326        7.70036360760948     
   4.63294501575210        4.44478823806831        2.23406224869034     
   3.06401564126064        6.86892729781217        1.45282065138713     
  0.523025648071108        2.90930967599409        3.78427041976555     
  0.549764852281471       0.636354611257150        5.43136250829221     
   6.89419766707360        2.91294981722329        6.09683310532185     
   5.16352310962186        2.40805694237299        3.88595871179621     
   5.19590563052182       0.495338687984347        6.06198497962181     
   2.93284460225551        2.30082587619551        5.45793330048501     
   1.48396941957982        6.41193573959822        3.79459443639586     
   1.19720159838535        4.46185124192136        6.05720227908968     
   7.02548992880520        6.30244663284101        5.42592595200981     
   4.64503526380481        7.03939020090843        3.86700539395282     
   4.70643731520380        4.70219987048955        5.41153338365840     
   2.87940687997779        6.86313094534281        6.07548254136241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.478801067547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202367401820007      -3.853701867789234E-002 -0.184931242866416     
  0.114279682541906      -0.210084293463173      -0.320497835416859     
 -0.351896208491042      -0.122290433826935       0.536446880686982     
 -0.381748489092541      -9.237490450641150E-002  0.257889453664645     
  0.106789944528838       0.449765538988638      -0.252427991178624     
  0.556221997215255       0.604282770497593      -7.414964268249361E-002
  0.159888073490383       9.358204129786830E-002  0.426083641484066     
 -0.279347709076244       0.120718147318874       0.748079926866492     
 -0.915327266721654       0.197408314449806       5.027162931158603E-002
  0.184508804514321      -0.834290325353748      -0.102636230062689     
  0.465206901194464      -0.559923252713712       0.381901176536673     
 -0.302125022989178      -0.166256045675036      -0.555192597926117     
  0.467771913962841       0.912664018598321       0.139828877702795     
 -0.940465291724372      -0.328275969078056      -1.671127142422652E-002
  0.287691896328090      -0.564235146630659      -2.191796917375146E-002
 -0.797715318867794      -0.546251175682789      -0.375212360240512     
  0.276451754356974       0.194633442780439      -2.127647048710659E-002
 -0.382338938223975      -0.198897983890229       0.144119798032637     
 -0.530169398074768      -0.174468588604901       0.297807729592290     
 -0.113896217562026      -8.014242709130477E-002  0.828345341453054     
  0.377736456246872        1.15599612834257       8.742285446554279E-002
  0.972279633604107       0.151320103608521      -0.256988395914995     
 -6.342276149203480E-002  0.261143117146276      -0.508758008909092     
 -0.146856685520404      -0.174024502590376      -1.792221054014217E-002
  8.856808416825354E-002  0.183905039691756       0.372183393992730     
 -0.143375181868058      -0.326712095405353       0.208780513213027     
 -2.472825024667292E-002  0.724718679768132      -0.390308953587952     
  0.282498351153123       9.007503280353053E-002  0.185838101478374     
  0.105319770438889       0.175843147928648      -0.118324066192195     
 -0.254014442792875      -0.132048711465045      -9.925449799335631E-002
 -0.330738310997162      -0.375377542228374      -0.182660728738149     
  0.939513645360620      -0.434237639619371      -0.983023143488559     
  0.432906436284398       0.383717201078876       0.526599760937631     
  0.330047215706318       1.435691495956322E-002  8.641255982565606E-002
 -0.779654907995681      -0.526900895923969      -0.304051372174052     
 -0.105720585869452      -0.159404863331050       0.153454226092100     
  0.856914017008241       0.146246974153712      -0.331902880792108     
  0.649509295619945      -0.214933528425732      -0.768647402020362     
 -0.188720783627241       0.227519835867509       4.462547275884771E-002
 -0.426950378975413       0.124969600582909       0.402024522594419     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1498413520885        1.70836748111000       -3.20466157206958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.66507036332670        1.21491357904355       -6.91207307033070     
**************************************************
     Configuration num.    542
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.069244563120312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09126665656344       2.121181889303628E-002  1.503973919652354E-002
  5.217559362735736E-002   8.01438929178791      -5.694296926706631E-002
 -3.659050071087172E-002 -4.182988877542386E-002   7.78457441653402     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03734729268405       0.757371395520052        7.76255241139989     
   3.06357930106312       0.684191648287571        7.76413087965231     
   7.21894490007702        4.74250560271929        7.60189749871244     
   6.80192991552337       0.462182105527911        3.81393131245229     
   3.03535250610840        4.75677101293175        7.66970428067007     
   2.67591730900760       0.404142037336343        3.88579435799800     
   6.71703042990409        4.44647121567701        3.74833839780383     
   2.80656268990172        4.33646946408942        3.76295718324052     
  0.903173478158148        2.58297305867257        1.84148185093439     
   4.90110002099376        2.59651926403205        1.87480930004081     
  0.915060027462177        6.61982172453887        1.83900440745839     
   4.95580300721511        6.61731092657963        1.89926836499367     
  0.847939464812724        2.51352227362971        5.73784798653645     
   4.96957234101640        2.63204536950611        5.78642400953538     
  0.921237083252799        6.61986435026910        5.73886982409864     
   5.02081602561466        6.62958148105581        5.78017770603687     
   1.04068208161784        2.03194827205132        7.69080038682410     
  0.561148751985667       0.492023942334638        2.20033516432964     
   7.14230021571518        2.92176767788822        1.46460629990452     
   4.51246732252719        2.80697410834679        7.66214843596209     
   5.18687589104731       0.630973700756556        1.59801378788147     
   2.72385474069276        2.23800791487042        2.21693759376093     
  0.465691660970567        6.81995982547661        7.72791249927678     
   1.30104582007377        4.70294861765760        1.56310180157772     
   6.84419734096877        6.27155733968750        2.19192876100164     
   5.27998906991323        6.24272066231272        7.70432955583304     
   4.61135175768891        4.44169682880387        2.23411141738455     
   3.07510740784664        6.88779746801582        1.43135162854739     
  0.534935838243475        2.92057837969609        3.82205019329466     
  0.556541913812542       0.643840600747724        5.44920567297899     
   6.90862314134199        2.91667602527219        6.12015234235068     
   5.15193684547769        2.41171348961589        3.89588524480790     
   5.19987883523532       0.516672280531589        6.07134399966386     
   2.93291780425411        2.27869683261846        5.46948067976352     
   1.48294323647750        6.40394674219485        3.78846320818409     
   1.21141592329947        4.44466218372802        6.02618437979691     
   7.02830176510315        6.30089292313479        5.42531700427068     
   4.65419584581782        7.03403718668961        3.86845580204903     
   4.70882435432900        4.70656663870195        5.39641994056630     
   2.85573730320476        6.85729117048068        6.07670712387508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.407603174921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.155541470645924      -3.056508792095606E-002 -0.303540933801029     
 -2.289973884507938E-003  4.893565907517196E-002 -0.541041589821022     
 -0.351300948451406      -3.588156956801074E-002  0.434993350054249     
 -0.289637921477355      -0.117200843483430       0.431446726833715     
  0.189604801532855       0.324536549742558      -0.352144006784944     
  0.479049359101477       0.647389377322501       3.851401338177999E-002
  0.208757301433365       0.158147431058763       0.526494320524673     
 -0.349919285342607       6.441464072182213E-002  0.885478255853969     
 -0.545261243089376       8.856321910498600E-003  8.975322890733056E-002
  0.115507230130281      -0.639255641735475      -8.127829870099518E-002
  0.411824480664547      -0.416679356004878       0.471999542721383     
 -0.117281117809968      -0.275770028004539      -0.571637535640435     
  0.491228940562612       0.666176307651396       0.199550499019858     
  -1.05221324500644      -0.374433951055667       0.191764133013764     
 -3.872230595473386E-002 -0.566782283107519      -0.104670363109628     
 -0.683629908954313      -0.387348727842775      -0.344939638590023     
  0.476679019341307       0.286653750327308       0.200303642103530     
 -0.381570407125728      -0.320146431870885       0.227787347162211     
 -0.856907733765130      -3.609717295338464E-003  0.428146648553292     
 -7.722939070109859E-002  4.704766571848893E-002  0.992619816220968     
  0.317734055572592        1.20763888393166       0.126781269077995     
  0.788054935468412       0.103047903162342      -0.212636802884483     
  6.616772002790382E-002 -9.134611828881399E-002 -0.388568993725736     
 -0.153948155318641      -1.617296184373110E-002 -0.238575360274993     
  0.164193249796777       0.248250003896680       0.376800563412432     
 -0.216462343205065      -0.352875749198123       0.174877592352192     
  0.131688074177729       0.641648295286523      -0.514009821071286     
  0.127533812997896      -9.920867636623810E-002  0.345631712552506     
  2.871134465329231E-002  9.167767862347762E-002 -0.539998484586972     
 -0.349107407382911      -0.205708525509065      -0.348911502054001     
 -0.523054705942355      -0.322368804472636      -0.290391924003289     
   1.04796622734558      -0.479374360379672       -1.25912200620948     
  0.366866664386777       5.379576628099181E-002  0.429586022460895     
  0.385971228472983       8.195857966370097E-002  1.034249113686531E-002
 -0.733876672459201      -0.362168840205821      -0.386046547901407     
 -5.225104808356361E-002  0.146022976916888       0.466785834273992     
  0.949374720508384       0.123909080735669      -0.323295039856430     
  0.538036747374000      -0.126526091054618      -0.825495729617330     
 -0.185530791675889       0.153087284613922       0.160959393486704     
 -0.184162243982762       0.108915882486348       0.404374789433086     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7750399987727        2.97860848017982      -0.759926338730359     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.08625315084063        2.05952129370941       -7.61566050336631     
**************************************************
     Configuration num.    543
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.069244563120312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08874844463947       1.684005564087545E-002  1.623820442954602E-002
  5.215976182377885E-002   8.01170689102347      -5.727354926717403E-002
 -3.658674458068251E-002 -4.182559480553735E-002   7.78377530544183     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03126663650702       0.765802563382712        7.75671244405594     
   3.06241792123484       0.674884115658038        7.77094507240444     
   7.21697261184338        4.73981607979210        7.60754568375920     
   6.79968760157027       0.460780852688199        3.80413793818894     
   3.03072995907773        4.75127678240748        7.67675688794590     
   2.67873552487240       0.409382521038985        3.88188608019296     
   6.71076091160810        4.44295882338929        3.75147686641715     
   2.80475595382861        4.33767671663698        3.76304742161944     
  0.896876682440277        2.59468878773313        1.83925026581697     
   4.89776812965394        2.58100736706571        1.87678756811240     
  0.917924167921319        6.61619056728085        1.83816577534378     
   4.94812361865133        6.61663043553609        1.89805180222224     
  0.856269294014244        2.52590342472769        5.74073385835163     
   4.97285047021297        2.63295845477947        5.78670034376889     
  0.935707502302681        6.62215161624832        5.74390036762770     
   5.01508457431448        6.62800998480424        5.78145310694441     
   1.02810096441703        2.03669638574263        7.66817830814206     
  0.565546959146979       0.501989341243150        2.19774358492701     
   7.15315264074812        2.89943680978165        1.46381781640940     
   4.50653768391248        2.79301123866995        7.67093167416556     
   5.20687358237925       0.640790586498321        1.61569391720071     
   2.74586044623434        2.24576885142413        2.19664939834452     
  0.457516364236250        6.84765208025971        7.71828703738272     
   1.30337455045492        4.68597842151085        1.59161693815096     
   6.83177680352525        6.24696906378482        2.19286596132366     
   5.27960041431249        6.23344113496289        7.70800336784385     
   4.59117899303457        4.44758233637200        2.22727726220132     
   3.08652488960596        6.90543509545486        1.41534586328343     
  0.547731445799348        2.93281879381898        3.85625556726225     
  0.558141111617711       0.648009567919402        5.46235341789852     
   6.91660444410645        2.91394767348950        6.13755836671845     
   5.15520631758782        2.40833655636131        3.89116313091406     
   5.20615186185886       0.542140137969772        6.08764586263724     
   2.93432213754999        2.25678030097971        5.48336546892104     
   1.46966429449337        6.39092045802964        3.77977493349200     
   1.22470185784502        4.42978432324180        6.00452801206808     
   7.04235899628340        6.29795132176453        5.42263786352682     
   4.66876173582536        7.02659896007245        3.86267674831945     
   4.70754126539851        4.71222959089834        5.38549704627517     
   2.82917333431797        6.85291373298036        6.08496643880791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.394558942877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.759609814064280E-002 -3.213282822468354E-002 -0.394431780187197     
 -9.107066598853605E-002  0.344016675963813      -0.709419728557823     
 -0.375237832692385       2.642168401783122E-002  0.341075308982993     
 -0.198141036198013      -0.147901845463355       0.576337717309331     
  0.291448422264900       0.184404155067181      -0.359367203159338     
  0.388917545378598       0.634123080961377       9.992741073496735E-002
  0.241600759401276       0.219776516614378       0.575066469811631     
 -0.363913662566514       1.374375028479908E-002  0.906837367505687     
 -7.102108491000876E-002 -0.221396113140076       0.126326169928531     
  4.031997052919381E-002 -0.231528824476084      -3.914053585562620E-002
  0.292576429624762      -0.275602584946920       0.452604174497646     
  0.121680951799106      -0.369878079576249      -0.575515583685096     
  0.419993017381220       0.295963455798907       0.232999443374697     
  -1.07705336744848      -0.415284720256817       0.304998177801924     
 -0.456307367181343      -0.550090988363438      -0.240777171809248     
 -0.471823021000255      -0.197094779429113      -0.326550597829328     
  0.616691778886733       0.357686951526238       0.418071956488306     
 -0.304030412045754      -0.372007956968061       0.260788480916725     
  -1.03586888651035       0.179670354004227       0.494368246752686     
 -3.863431574683538E-002  0.166965853644566       0.953956605150890     
  0.241572691549147       0.985089874180456       0.103401625302570     
  0.390364060227179       3.790492931687217E-002 -0.127556636558853     
  0.198460243457646      -0.418449508291984      -0.140194417423927     
 -0.164424973956378       0.157722264296151      -0.447272459292426     
  0.233111016325178       0.317356904080929       0.299668978856128     
 -0.271293516304155      -0.322717943556648       0.138506782529502     
  0.240399412189291       0.422615056835185      -0.547315237429292     
 -5.398293511277222E-002 -0.264169528478868       0.495329439238690     
 -1.631065048367075E-002  1.951276459435013E-002 -0.884889680513134     
 -0.350859454582594      -0.204663067035267      -0.536678448258735     
 -0.632250457651285      -0.218981043145939      -0.344438496999610     
   1.02857883373264      -0.449923208129060       -1.25021162612524     
  0.248513596772305      -0.344071434314774       0.286558487049166     
  0.427665513609815       0.148545770898032      -9.293075908976789E-002
 -0.573586689910021      -0.171903941938960      -0.357595302026300     
  1.552445237997065E-002  0.462334622310161       0.722371331118304     
  0.904636523271566       8.324377927848148E-002 -0.273203925848612     
  0.354255706631101       1.007137226413193E-003 -0.743509502550541     
 -0.185893260746264       3.491892706526482E-002  0.248174819559914     
  0.114154749806670       0.101342195366801       0.342486432468734     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.41256636694101        2.83023712088694       0.394537684506180     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.98460377660583        2.70255318030605       -8.00458972343606     
**************************************************
     Configuration num.    544
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.069244563120312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07242553641880      -2.498654346280339E-003  2.892907425300689E-002
  5.205134791368741E-002   8.00370355788146      -4.514738605637348E-002
 -3.662798593377178E-002 -4.187274150152347E-002   7.79254934176046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99893897348927       0.821487027986137        7.73583944181325     
   3.08795520235116       0.692512039423876       1.241385981974435E-002
   7.19771751416880        4.73276342480729        7.68239229753189     
   6.77914569856801       0.455841564922275        3.78268442505334     
   3.01331420741088        4.72864442457282        7.73339861748889     
   2.69195345973347       0.453222031132417        3.87389734738755     
   6.68187731865514        4.43180758464656        3.80691828776719     
   2.78861081992880        4.35268918355401        3.79899526327978     
  0.872387159141135        2.63537877512831        1.84662604054907     
   4.88240599376770        2.54373426680023        1.88782261189612     
  0.934578003205414        6.58326669857822        1.87323744561808     
   4.94467811223281        6.58890065489739        1.86986395390163     
  0.917594187402565        2.59992548942042        5.77897378425375     
   4.91801107445076        2.60760711048434        5.83077557828944     
  0.944842372562296        6.60912339519701        5.76059840925095     
   4.96744328606795        6.62553234418587        5.78597235816998     
   1.11243797597930        2.17320874751583        7.66604597513888     
  0.545499400088724       0.491774137858807        2.22893306178009     
   7.01233370169941        2.89711354280970        1.57946199821156     
   4.49878661061959        2.81672297445903       2.829409514272743E-002
   5.34154212539356       0.728256307837544        1.68900901245759     
   2.81376518191724        2.27102269554602        2.12141432996296     
  0.475649058529634        6.82213060809845        7.72134702154690     
   1.26249538348569        4.66187524384932        1.59265373676693     
   6.82967141834287        6.20735205122195        2.22895590957112     
   5.21128153711511        6.14573759279984        7.71075649199858     
   4.53843564451260        4.49450275733725        2.11735594699461     
   3.07801834504120        6.92269351304280        1.49521418582714     
  0.619450597513378        2.98751104927585        3.83647408074514     
  0.546478216768064       0.663068956610164        5.39699602998927     
   6.84936012360481        2.88051774766107        6.15868386064743     
   5.37687998212264        2.31018125329438        3.77735268320946     
   5.23936385202016       0.539638337452734        6.19560666296483     
   3.00547279847155        2.18626568336812        5.47982877871981     
   1.34623670185509        6.32871946247952        3.75229190143074     
   1.30164735759802        4.51819795944928        6.13237323766487     
   7.21898171953966        6.27960923622195        5.39054504849232     
   4.76339184886444        7.03333810922820        3.82125578633348     
   4.64030877563363        4.67767616141370        5.42699768945058     
   2.83276938868510        6.85564842647249        6.20677788475377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.576936617581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.656199542048601      -0.312111516118549       0.196378991979464     
 -0.221430426545726       0.572240481008734      -0.427316874849275     
 -0.347296967177012       0.129857429648198       0.467828194880667     
  0.589915596736538      -0.516103376508665       0.424258661325293     
  0.600184781633427       0.142370900604632       0.213455135071902     
 -0.234155098135256      -0.123442748681303      -0.339672496607808     
  0.510662648969062       0.238138165240417      -0.110074390831026     
 -0.284491694947707       0.303711169687638      -5.894477143751656E-002
  1.403668726533413E-002 -0.569125159863800       0.162887331939955     
  0.428938042962281        1.18012926504701       0.264256937382072     
 -0.352515557888990       0.254658749832001      -0.184929757732196     
  0.610718109174788      -0.267066600565911      -4.877721580721257E-002
 -0.343947631680479      -0.463481676794294      -0.404585728691628     
 -1.807596681974587E-002 -0.394605330839132      -0.107051962114678     
  0.172763489177496      -3.332754163303830E-002 -0.167895028593823     
  3.444114474457093E-002 -0.355297751736311      -5.270541813486457E-002
 -9.481187690102803E-002 -6.228622434404862E-002  0.244949240419124     
  0.328292090922442      -9.314227819632007E-002 -0.210643780899945     
  0.569048354239781       0.343115446452361      -0.238841992328015     
  7.078000205623800E-002 -0.168090900641980      -0.893605071899671     
 -0.388803909860978      -0.878716991696510      -0.770591148212828     
 -0.458325609079340      -0.254340666612692       0.721587658782587     
 -5.655904923588377E-002 -1.534816461413813E-002  0.218536518544033     
 -0.100471541098650       0.432331690810649      -0.343799874048933     
  1.306823532261460E-002  0.138908219527120      -0.304900054567992     
  9.296121860699842E-002  0.172139747133685      -0.312988070657568     
  2.818006289437456E-002 -0.287563404880004       0.734134894717453     
 -3.063442712342277E-002 -3.320166360073615E-002  0.408284260102665     
  0.219916204005968       0.199938133242719       0.346268739188304     
  0.395067059849613       0.395462086338770       0.201191736104397     
 -0.290191383316891       0.118852044132001      -0.139568928546304     
 -0.692747245187941       0.729766280016791       0.683833501024205     
 -0.308517088859266      -0.542453450091021      -0.244070475046024     
  0.289166364425133       0.535766535760899      -0.170186476299359     
  0.698804181577971       5.320142003990432E-002  0.514132247527306     
 -0.455264084496331      -0.492106988525202      -0.304678195033660     
  -1.24958790507207      -0.313254960894313       0.220361474359529     
 -0.454200612747718      -3.676415809677844E-002  0.508384687031944     
  6.341071865637833E-002  3.345900926546547E-002 -0.114471459484670     
  1.791859075515636E-003  0.217127928918147      -0.603292103392377     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.704420170259407        1.75460547584026        8.13310681270013     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.98703434012293        4.89184270907265       -7.62813858840280     
**************************************************
     Configuration num.    545
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.069244563120312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07031623688671      -6.592251536435626E-003  2.993481994094670E-002
  5.203576889584637E-002   8.00322561164061      -4.247176726485629E-002
 -3.664562958436636E-002 -4.189291154368382E-002   7.79630300209215     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99719263524362       0.830042748838216        7.73328547795273     
   3.08550274328483       0.693461179779560       1.239764628443404E-002
   7.19281462653628        4.73151240443488        7.69914862518838     
   6.77759695100072       0.452634307485138        3.78243878920447     
   3.01434125185032        4.72497077503428        7.74482953220277     
   2.69269677040909       0.461294045641394        3.87346971896182     
   6.67903381514572        4.42965971163721        3.81800609409341     
   2.78533500903834        4.35580424965815        3.80755210651175     
  0.870940487944626        2.63571615752423        1.84998259374772     
   4.88357566627356        2.55819258958935        1.88890920735394     
  0.934663443522448        6.57903906410594        1.88019631883714     
   4.95567162255708        6.57740825944941        1.86258518652332     
  0.924731920552015        2.60872881555659        5.78425454446255     
   4.90526553552989        2.59693418047228        5.84074838745629     
  0.939267828055325        6.60517036375932        5.75901696225496     
   4.96014290702226        6.62296758520840        5.78711479559506     
   1.13650068096076        2.20326027915677        7.69150014481779     
  0.554165736380535       0.486143978613619        2.23075346270761     
   6.99031348826867        2.92172304160144        1.60028861710246     
   4.49610604212583        2.81408182150246       3.205498805823823E-002
   5.35347691086776       0.702411858043570        1.67690847540025     
   2.80203851753475        2.26270421300266        2.13404969248011     
  0.487498216387118        6.79589202243653        7.74639097875694     
   1.24524046161439        4.67324485109366        1.56893433873323     
   6.83430600322917        6.21649412406185        2.22343068802034     
   5.19561665530262        6.12991452335155        7.70179777579159     
   4.53670362486426        4.48765093298434        2.11158910397484     
   3.05930163542515        6.91748837139111        1.53701925012679     
  0.638932039085778        3.00024157981131        3.81780437085670     
  0.557752334840641       0.677003374910704        5.37919793340713     
   6.82009406765093        2.88169003305580        6.15183241531561     
   5.40475061939861        2.30948186742773        3.77732319039622     
   5.23084245202227       0.505565657035377        6.20369279890746     
   3.03910746617778        2.19506816828551        5.46445024639211     
   1.34824157406003        6.32313159233686        3.76528166702264     
   1.29920188069896        4.53665906723385        6.16813079914654     
   7.21553916355669        6.26191086143984        5.39341492615236     
   4.76157477019669        7.03912197864189        3.82812979562634     
   4.62535155288298        4.66333822050411        5.43501730740093     
   2.85528321364594        6.86522858593422        6.21372634881687     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.608006188893     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.631999871952447      -0.393976481982879       0.303824459751964     
 -0.180099270375933       0.344924793166158      -0.209729601496750     
 -0.303280472138965       0.130705313198069       0.438080064242920     
  0.585575913806361      -0.584725144594285       0.309587781621566     
  0.541699457109219       0.242281490383902       0.226852660167581     
 -0.213928471717091      -0.295898126760266      -0.441364613244993     
  0.513746145721972       0.226939648395333      -0.154011814234825     
 -0.213833615265031       0.368472108829356      -0.122176631193885     
 -4.758641980967673E-002 -0.456263722525049       0.210300500784577     
  0.501474100549724       0.564587564029281       0.281675032056777     
 -0.309924289946710       0.288512206489413      -0.164812070706726     
  0.262982131382276      -4.052475624548211E-002  0.100199452755193     
 -0.341386762771371      -0.336670861934174      -0.391775487959622     
  0.244501353998832      -0.268712833492620      -0.248157335403152     
  0.449609653776010       1.421484641546276E-002  1.714680427774205E-002
 -2.274320517409048E-002 -0.590004977218465      -7.168433246282743E-002
 -0.258372986362474      -0.196298819154842      -3.894514512863294E-002
  0.224521448633172      -1.956481063288057E-002 -0.215928857707465     
  0.794506870331921       0.170930409847345      -0.384832226584105     
  5.183043740018602E-002 -0.266274432576136      -0.932677298623526     
 -0.474739935257535      -0.376203034206071      -0.729761416433329     
 -0.252021100030161      -0.174183687155873       0.661141480323453     
 -0.168524264708114       0.310029089018703      -0.156948903561521     
 -4.714588002248328E-002  0.291971525548503      -0.145481599008526     
  4.859777005409276E-003  3.860634501025379E-003 -0.238520181715647     
  0.147656714912872       0.176039026456083      -0.217519526626584     
  1.832841292289772E-002 -0.169695164333739       0.809860663545471     
  0.263912601012176       3.382767736696714E-002  0.172469100474445     
  0.156461933652212       0.228276308120416       0.608919978675837     
  0.385023229064446       0.334685122019460       0.421851157627766     
 -9.499664723404064E-002  4.238855826057568E-002 -6.475376940235981E-003
 -0.874822969059915       0.741838627331356       0.673158751343597     
 -0.169741341282394      -0.147857372172947      -0.168664795727574     
 -2.740949601159092E-002  0.504835443043982      -5.271796445397446E-002
  0.617408198472975       2.724746592151511E-002  0.533574174258988     
 -0.528936569854319      -0.723709522186014      -0.596203465016231     
  -1.21646782230084      -0.201445974128135       0.265179396643377     
 -0.362404358369420      -0.134142036748251       0.491658231807437     
  8.068899061103751E-002  0.133776885747023      -0.203196775091541     
 -0.365926299247977       0.184036305232697      -0.639217398349771     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.319953753255405        1.74849623704211        7.35813074725984     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0490438774014        4.37508312059876       -7.13181803089420     
**************************************************
     Configuration num.    546
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.069244563120312E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00026255093335       8.896098333456798E-002 -6.444834925730560E-002
  5.196177589654125E-002   8.04086839948910       2.564594586102252E-002
 -3.689760260646258E-002 -4.218096454398703E-002   7.84990988656045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97514970802191       0.942477424302254        7.72125319940038     
   3.02655610341803       0.826364610643166        7.72477744971263     
   7.04337581127913        4.90269602758180        7.80770389845967     
   6.72475525382279       0.444020809536959        3.82083106763368     
   2.97076778956133        4.81295815997901        7.77883922754988     
   2.69798187790517       0.554599802823371        3.86704362457811     
   6.68338735585317        4.67162431139383        3.89919759473430     
   2.79185881624423        4.60456299244310        3.84394830410020     
  0.882258708309697        2.74894030882557        1.91703674083705     
   4.86918579878616        2.73016955281712        1.91671684621342     
  0.924635968007679        6.73277795227720        1.94286328270960     
   4.91029570223049        6.75878733835353        1.90961204800408     
  0.837014657433855        2.71663147860273        5.83229914473542     
   4.84642241899870        2.75425285296652        5.80005908680356     
  0.898372873189295        6.71406580154970        5.86799050819471     
   4.86365824360849        6.78270282493962        5.84024263827851     
   1.08851336164898        2.29872590270016        7.74377857576864     
  0.554867349187386       0.605048118205789        2.31355737069105     
   6.99119701952471        3.14099336901816        1.55179523509103     
   4.33452754011305        3.01568692366188       8.618775762049632E-003
   5.24582425475196       0.892109260383229        1.55881256375027     
   2.76365189549766        2.34627493390376        2.21869829483343     
  0.441383285927640        6.94487903433232        7.80771321632667     
   1.15311252330695        4.80976070528304        1.56408805780127     
   6.75594441587614        6.54330562812018        2.35984762792007     
   5.08393286081091        6.36763294919824        7.75145935549794     
   4.58902147445988        4.58666936304431        2.16114411781016     
   3.01693701167383        7.01493186727793        1.51512612911160     
  0.642877186888868        3.28087180420537        3.92926074037535     
  0.531343836014804       0.820951976012831        5.55409717391933     
   6.69108864004631        3.08610995363799        6.17480958043885     
   5.37745991123425        2.49459340387570        3.76761414804120     
   5.12940414456855       0.591135266798996        6.14588046956108     
   2.98637132855941        2.45916760456605        5.50202398113709     
   1.30986882966861        6.52532285628850        3.93474706914893     
   1.10311629497471        4.68579528577187        6.17140706625895     
   7.06642087561183        6.55583518897866        5.38782341874020     
   4.63041414573044        7.12468400243268        3.85003576261880     
   4.46541257855609        4.81875740153370        5.54522107399052     
   2.77714970058201        7.01638407910071        6.25474703216184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.555029595038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.141875314631859       0.182451102638711       0.277086891900620     
 -0.103217644556702      -4.877911167769847E-002  0.604285170570736     
  0.106973658711434      -0.143342647790203      -0.178967740295417     
  0.290433983117714       0.939429358073638      -1.067281901609461E-002
 -0.228781756111462       0.867671910097331      -6.383014824318278E-002
 -0.510602147842013       0.521433510146473      -0.123622065582512     
  0.115795640993970      -0.498396573537888      -0.261866206227157     
 -0.439291111232936      -0.372555067102143       0.113549613974019     
 -0.198633239950632      -0.422519723522754       0.213016956593517     
  0.222829485639999      -0.123884867896177      -0.489573126608591     
 -9.329173531089535E-002  0.248651955077028      -0.221380031054835     
 -0.676586794923200       0.156581081536488      -0.688605438631416     
  0.100146095403262       0.565086727870949      -8.247936593696879E-002
 -3.716649944316350E-002 -0.106583929247422       6.400346943031306E-002
  0.281037326259977       0.245249644428572       0.222610268115109     
 -0.169164277561212      -0.909013079763663       0.142217276982965     
 -2.662593830432393E-002 -2.218203001085801E-003  0.454688092067912     
  0.182491061853484      -0.111102529415844      -0.382158927070996     
  0.149835224577095       1.481317950025738E-002 -0.284629687468374     
  0.833437361514336      -0.778911826256238      -0.563617454460166     
 -0.156589482539632      -0.663675924558602      -0.236788718791814     
 -0.130560398377157       0.167089846240746       0.343088552127484     
 -0.272930286049555       9.506964628940337E-002  0.603671488412663     
  0.142988923977224       0.441696252363864       0.201662959745552     
  0.471682912753877      -0.503267503628682      -0.752677188456357     
  0.576616221094059      -0.223975153998448       0.373599350893870     
 -0.216482884463206       0.957039637313452       0.575391803874891     
  7.056617004117098E-002  0.140244377746236       0.523792736531436     
  0.275133362415863      -0.450902772324380      -0.264983101503723     
  0.154790363766843      -0.107411446725171      -0.374183441276995     
  0.253599569251023       0.112757841853670       0.140612112152758     
 -0.335861569378470       4.947936424729159E-002  0.992124260500660     
 -7.346197151089344E-002  0.683831698933107      -0.122470141468024     
 -0.294824915260059      -0.317360324158938      -0.432661936174841     
  0.473125046277193      -4.919684557122175E-002 -0.654158256431213     
  6.730486841158466E-002 -0.834640776607213       0.325450676581878     
  -1.10646525823532      -0.308658268423465       0.300862040730623     
 -0.293200662560360      -0.121649228540381       0.455568412037165     
  0.577303222508649       0.464255144634413      -0.270288750695140     
 -0.122924490777529       0.148931938347159      -0.484250914778545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.7855605880736       0.516402426551664       -6.83838948953672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.73675808305180       -2.69800970883944       0.112465476384354     
**************************************************
     Configuration num.    547
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.072464264219821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99745960533906       9.216060909401555E-002 -6.605849843281822E-002
  5.198716593702137E-002   8.04370153272147       2.413711323527412E-002
 -3.687903178921096E-002 -4.215973457465025E-002   7.84595897293781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96988141873095       0.943259484139712        7.72379097641513     
   3.03099282599529       0.834412032340794        7.71710593882146     
   7.03698820145183        4.90637752532520        7.79670778074917     
   6.72368337204560       0.451877257869079        3.81965286452619     
   2.96491661689419        4.82440901842729        7.77235273071467     
   2.69398706474627       0.561925264147822        3.86632193653896     
   6.68056386939085        4.67534664570648        3.89032032910140     
   2.79547002715748        4.60855042466944        3.83412704173628     
  0.881088038603348        2.74942164884503        1.91734062217963     
   4.86091621252609        2.75320962795918        1.91486968206802     
  0.916887800561419        6.72926151940550        1.92994106970617     
   4.90820736422787        6.76359336275618        1.91115777112627     
  0.849083666760848        2.72510582315616        5.82936759003412     
   4.85407495902720        2.76571173137386        5.80191482188340     
  0.900323581861172        6.70803742544825        5.87647326196442     
   4.86048393201938        6.78021488644782        5.83391888063190     
   1.08035993367491        2.31682708358610        7.75607967916458     
  0.550520659965565       0.581144673414259        2.30062475010587     
   6.99784950229820        3.15308480668180        1.57106632633863     
   4.32083244990764        3.01189630678797       2.065773106494195E-002
   5.23755455411492       0.880208060159781        1.58260519056528     
   2.74448916317290        2.33914253047716        2.22179622873202     
  0.429712815337594        6.96242376176561        7.83470544628835     
   1.15259134150571        4.82948169874741        1.57069242580804     
   6.75338159913774        6.53525784024422        2.33336688277103     
   5.09647980563768        6.34708524181799        7.76596049493983     
   4.58117530670730        4.59267996863412        2.14467327919805     
   3.00196246279120        7.01855145503777        1.51985575151005     
  0.649918793530792        3.29556336877959        3.91774911582144     
  0.539356286670168       0.830840878428538        5.51499454911809     
   6.70643465258061        3.09710808257162        6.18869394103010     
   5.38080811878908        2.52579207039949        3.76858478079361     
   5.12790278448648       0.609016433965702        6.12333332430976     
   2.98262140566756        2.46988744295546        5.48368922331946     
   1.33350227103097        6.54128325349683        3.93116842834363     
   1.09501320760866        4.71517887309501        6.15561604065243     
   7.05458575867385        6.53746481779610        5.37126959847898     
   4.64289771614608        7.15277663649116        3.86345657599528     
   4.44588290993533        4.82586926226035        5.53792347295306     
   2.75573771640964        7.04318997243271        6.24952374634819     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.610705571817     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118955145338489       0.254684495066432       0.379392685743388     
 -0.198796375787380      -4.879529014078284E-002  0.767077098693018     
  0.181212078315044      -0.136619924758458       2.647792560631134E-002
  0.264334088159394       0.875985890286036      -0.145856064605597     
 -0.218759659472029       0.849229060994585       4.220891418136110E-002
 -0.545526811860984       0.425861997275999      -0.198156676882015     
  0.209379762366312      -0.480845230954591      -0.357905686496127     
 -0.598997522970996      -0.316165330649287       3.585246000983904E-002
 -0.233910471481253      -0.355722799147387       0.287845200822013     
  0.338849747038070      -0.676802036083148      -0.384394468954736     
 -9.380021253836943E-003  0.393859805246473       0.122261621866746     
 -0.749967444703257       0.212626326194161      -0.636877684953342     
 -6.246123045331333E-003  0.567621495068348      -0.160318724543188     
 -0.156306017242941      -0.152147203656044      -3.193614560440819E-002
 -2.296482147823584E-002  0.467043207712303      -6.134909625095078E-002
 -0.128020206780066      -0.679631333891502       0.240593155712182     
  4.632447383816851E-002 -7.572671683945188E-002  0.202493107168530     
  8.047766020415260E-002  8.783848072492353E-002 -0.335176858066533     
  1.179916118991595E-002 -9.265618336082370E-003 -0.397585329464020     
  0.847711336342125      -0.701007991992095      -0.730977790743224     
 -0.134631291447807      -0.352828301784859      -0.352955294271401     
  4.333609225743257E-002  0.227006792971464       0.295478074816774     
 -0.248857166164555       2.705895400329994E-002  9.300053688672209E-002
  0.204699979010578       0.240778812099222       6.276031334187213E-002
  0.462899749649382      -0.455205403693242      -0.552750208816190     
  0.355782021577332      -2.554051839686899E-002 -4.133853948056285E-002
 -0.270245541045839        1.12313353526308       0.624195979321145     
  0.282938232258494       0.135238558537109       0.423688234155134     
  0.279305655710825      -0.507944312212310      -0.137201401075362     
  0.140469414342103      -0.130678093211027      -0.108506577474498     
  5.691007301599151E-002  4.095356431083692E-002  4.020490878005797E-002
 -0.344525259484139       1.172452911834598E-002   1.00077867212566     
 -5.330468643181560E-002  0.450212149410732       5.628709002299124E-002
 -0.179459077949932      -0.246715586715177      -0.250486842209926     
  0.344336134496116      -0.122704380540359      -0.591161215074320     
  0.177137844861353       -1.07826865522620       0.436881757187023     
 -0.862774270070553      -0.101928552241441       0.478520039300725     
 -0.313957786180682      -0.295964326075897       0.341060354908585     
  0.662061449599494       0.485521394038480      -0.143627716963452     
  0.156129458905526       4.281774499198994E-002 -0.346370335006018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0504806792615        2.79092556174250       -6.14563062052103     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.41424970562393       -1.52552818906226       0.973488571427913     
**************************************************
     Configuration num.    548
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.072464264219821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04565846973318       8.197644741345110E-002 -0.108927208114798     
  5.261187041460193E-002   8.10878572214408      -1.940479628090385E-002
 -3.650370263324646E-002 -4.173066209708891E-002   7.76610825530948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00802780598781        1.04488507239723      -5.733437508429545E-002
   3.12098670923795       0.965354184522723      -3.283254697034661E-002
   7.04859494397345        4.98277489069377        7.57200075069801     
   6.68142015603352       0.626095615182317        3.80813366170677     
   3.00475444783453        5.13709764437705        7.63953182700685     
   2.58102041432277       0.658578198722583        3.83205386967859     
   6.75702453883677        4.69967805730478        3.70126703614691     
   2.70196641473370        4.60969361311092        3.80131438951813     
  0.877535214300550        2.83418829378782        1.87569985570153     
   4.88625521027593        2.89057153477638        1.80134310162903     
  0.819984364674135        6.86196410236660        1.89569865571854     
   4.89099067482863        6.90061466682505        1.89276903953640     
  0.816454013079416        2.71306942155180        5.80313270956927     
   4.82427312443120        2.78661373503843        5.70965004746811     
  0.818751480419509        6.79763752594957        5.72736545891699     
   4.89399325724688        6.89289137344036        5.63904232110718     
   1.06474778670167        2.26180806020342        7.70422014061909     
  0.453800699737028       0.670654309620730        2.24026553237541     
   6.99589080654982        3.28297996421241        1.43116475692069     
   4.37024755243890        3.09563256364894        7.64151758568135     
   5.16091206870450       0.949166698569655        1.43523995999117     
   2.77559660738566        2.40399741256148        2.14631201022526     
  0.387618039248840        7.06776363861590        7.60898792464343     
   1.27972786867962        4.98842753732884        1.47037003078476     
   6.78142434370324        6.62335069665534        2.17457108062446     
   5.11128193938783        6.35349423465443        7.61002019943116     
   4.59248155334193        4.74972041978318        2.32183303389921     
   3.03707821041093        7.13960134306845        1.49774766365078     
  0.625980224374674        3.13029104662003        3.84574528087456     
  0.519735251143594       0.816952087179893        5.48783175473837     
   6.70890627766889        3.06269626114483        6.05223119807613     
   5.28205869185174        2.59208184373807        3.75109294551853     
   5.07217662804182       0.694177072247477        6.08866557616663     
   2.96928515900097        2.56885327586261        5.40026648711342     
   1.34047826755985        6.55084034971611        3.89551039564457     
   1.05715569553579        4.69067807244977        6.12591193888952     
   6.90024963101544        6.64172076897217        5.24080832606652     
   4.65471854215160        7.48977725813402        3.78970242389093     
   4.60583456799403        4.90570454110992        5.27371418783830     
   2.89455100941460        7.10628555176885        6.09088723140222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.514564057019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.218476474635870      -3.504410138394789E-002 -0.697319000422352     
 -0.255224345306665      -0.286909572223004      -0.439287408536906     
  0.105410697420990       8.036120246087849E-002 -0.337074894003375     
  0.263212185538115       0.363067724185093      -1.450147323932054E-002
 -9.882242699248266E-002 -0.396318080714838      -0.302091161592371     
  6.467943962591144E-002  0.181948717076856       0.233660324635358     
 -0.753125599790503      -2.435654681637669E-002  0.593709113684635     
  0.578848102767234      -0.226855572471266       0.298678738884468     
  6.694917451001408E-003 -0.421906266864352      -0.480111893049972     
 -0.202602130896210      -0.304904107689148       0.471201251584487     
  0.455180414380957      -0.112575653326423      -0.436885120239193     
  0.145095114605957      -0.258011055002610      -0.695141229389572     
  3.215209775007718E-002  0.604117533339165       4.621002941834142E-002
  0.470645793143395       0.577917723259175      -7.882243031237715E-002
  0.406531223026110       0.301154312965040       0.617701596976272     
 -0.291477939681682      -0.635472737269519       0.813466885486903     
 -0.167710765763660       0.230190872367735       0.578738050380794     
  0.152322474296994      -0.464112097742651       4.770705669621993E-003
  0.366593413164247      -0.227381487478751       0.345055050407695     
  0.195625721627101       8.315243178746892E-002  0.494069273392384     
  0.118663114884234       0.227956532042206       0.268794373106675     
 -0.420445271581992       0.298661794634578       0.235543589646549     
 -8.709545664529179E-002 -0.101067774664192       0.991609570765898     
 -0.728687666344060      -0.175357856784399       0.772356274859930     
  0.232873032403667      -0.117045475294767      -7.965118945621771E-002
  0.283396722593835       0.331157264237842       0.567199429764229     
  1.719358844378280E-002  0.164827746298800      -0.819135462856509     
 -0.408682621301467       0.477453485345049       0.299751543532045     
  2.431102570667327E-002  0.159835367397828      -0.494128134591471     
  0.179951175181598      -2.021648400295114E-002 -0.408225840343745     
  0.331802470656972       4.669857996610571E-002  4.677172068735781E-002
  0.220548570036343      -0.223672164031114      -0.310014944430024     
  0.315630142669007      -3.965301143604090E-002  0.109307047507913     
 -0.629772313040580      -0.467229314175951      -0.324857314370505     
 -0.311434613844153       0.287492681497579       -1.09997985218031     
 -6.895159968241651E-002 -0.300196752629466      -0.188436884295466     
  0.527353098164847      -0.178157697492475       4.094390621364485E-002
 -0.322852157824409      -0.308501281235148      -0.727375167786349     
  0.134787055454357       0.756376440322259       0.160618936051147     
  -1.07546693369152       9.852309989648501E-002 -6.252337206962630E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.99987574659479       -16.0708324108800        5.28224083401151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.61760413141356       -5.34717049522516        4.79450708628814     
**************************************************
     Configuration num.    549
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.072464264219821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05200428397661       8.293216306802807E-002 -0.106166914109519     
  5.263648412827614E-002   8.11056886296713      -2.220490822334167E-002
 -3.649946351178317E-002 -4.172581597648618E-002   7.76520638854423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01785650020743        1.04514513864557      -6.314671303808150E-002
   3.12470659592612       0.966927070410121      -3.177065760236112E-002
   7.05316491769723        4.99424231135325        7.56567345112812     
   6.68403745138647       0.630360108529775        3.81271573577115     
   3.01030100870810        5.14486579197629        7.63615957893122     
   2.57867414249032       0.656979738553999        3.83446118819646     
   6.75994814314473        4.70678161203473        3.70289740595746     
   2.69699258988850        4.60581329975799        3.81229910529074     
  0.876833727447452        2.83926408336664        1.87466383604526     
   4.88169128580920        2.91094577170694        1.80029714704734     
  0.818593190318972        6.85334615217771        1.89531093372596     
   4.89799804833606        6.89969032213438        1.88842163750002     
  0.818312499931243        2.72615312244367        5.79693013804680     
   4.81418989357471        2.79238904737811        5.71072502755401     
  0.819838719211970        6.78036307211085        5.73001114201520     
   4.89182122619170        6.89390434182981        5.63779243047452     
   1.07223280828193        2.26850427668120        7.69423828328653     
  0.440366079253536       0.660565873815048        2.24478040702898     
   6.97377130162706        3.28141623103089        1.45542779772798     
   4.36969016953355        3.09382465933245        7.66929634824514     
   5.15765492118142       0.942638593205843        1.42302274072767     
   2.79382676322753        2.40829219735270        2.13877241094261     
  0.379270850628908        7.08132006079952        7.63184130118596     
   1.27880423662247        4.98876733817465        1.45246127662237     
   6.80024351103986        6.61849238993651        2.19978921851910     
   5.12435404921366        6.35957998272795        7.61861701199804     
   4.61357440238914        4.76245084115283        2.30936458694686     
   3.01850031801830        7.13323913965776        1.47163098727515     
  0.613609782006952        3.15200925095166        3.86173579195256     
  0.505090700779868       0.822802903009657        5.46386964895832     
   6.70770908682230        3.07049664471279        6.05786438083190     
   5.30570497751520        2.61478691614896        3.73563222240754     
   5.10199508887739       0.691297859054234        6.08611440242482     
   2.94773870944034        2.57888715794093        5.38318537429436     
   1.35803672791042        6.55470669423418        3.92535541151593     
   1.05370338088859        4.70969667280642        6.13884381639110     
   6.91194286923045        6.64057848800345        5.23520624160621     
   4.67580162347299        7.49860527650806        3.78993584620994     
   4.60914745667015        4.91534700474705        5.27865598186626     
   2.87450538183503        7.11640392255941        6.10397129513453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.482493292075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106763096488942       5.962792268622983E-002 -0.551882112928321     
 -0.222202460626319      -0.289600522444575      -0.341581338235783     
  7.637829604848118E-002 -8.559966401082256E-002 -0.172065299637963     
  0.280473874839771       0.427273912806046      -8.026079102817127E-002
 -7.543078431767179E-002 -0.429783471902792      -0.212986277690105     
  2.489096559039299E-002  0.146103780110366       0.166636542069678     
 -0.785361417381140      -9.080377952228197E-002  0.557627341755275     
  0.712049966983967      -0.190460235712307       0.114900398883384     
 -0.110333145332223      -0.407115665874676      -0.455193459900309     
 -1.325046599392564E-002 -0.650745628447628       0.526473170052263     
  0.437297697743814       4.866575932646511E-002 -0.400292135227382     
  0.103671569174413      -0.166887348137444      -0.644260512400102     
 -0.122102558136021       0.416970352996747       0.175752762237468     
  0.686163706129453       0.560111744265258      -8.407954652929309E-002
  0.256366574814171       0.643094510975002       0.905763904166328     
 -0.171844517726148      -0.536544043188522       0.830008507504657     
 -0.232039067532718       0.223248942954566       0.539855782641099     
  0.321633890770156      -0.412063034090678       6.185003443063509E-004
  0.660164184184385      -0.167280394997824       0.135721953628613     
  0.119872618819559       0.161980253447560       5.665644395883567E-002
  0.113222556912371       0.275120738376743       0.317506973946150     
 -0.603481144273173       0.291603992442917       0.373317195266676     
 -6.319191755194553E-002 -0.203454566193863       0.629370862194049     
 -0.771164731820816      -0.199313746985861       0.915124164400718     
  7.874104888597419E-002 -5.369154081246097E-002 -0.250519289122453     
  0.225477109791782       0.340404879428269       0.457260322018044     
 -0.242906040252286       0.267775915762177      -0.663956734894469     
 -0.118112430856912       0.478923714443796       0.517049409012892     
  0.188597604502285       0.113740358662538      -0.641497741278332     
  0.307164834579456       2.779616912782999E-002 -0.255264732541752     
  0.247984499841671       5.315684975388926E-002  4.514259788652498E-002
  1.637428978111105E-002 -0.255449408206197      -0.111171559346638     
  9.184670244843313E-002  4.210875383757523E-003  7.302564039186062E-002
 -0.326236489300514      -0.457191710553077      -0.224798799047543     
 -0.263022272644159       0.201602465857892       -1.48960514237390     
 -2.503019470275695E-002 -0.435433987771441      -0.241094852568008     
  0.601857885128463      -0.193574662760725       0.185467860189548     
 -0.581690459792990      -0.344820575416197      -0.768514532746130     
  5.065058719629960E-003  0.711536152301317       0.168639409629700     
 -0.917911105633167       9.710098477909326E-002 -0.110100563118181     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.301676330199554       -15.5272951259169        5.62767067352292     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.69785311405060       -5.36599253870974        4.29765081920772     
**************************************************
     Configuration num.    550
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.072464264219821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05805393733553       8.481132612757863E-002 -0.103616896260640     
  5.266161282628099E-002   8.11245599971485      -2.497102512127614E-002
 -3.649262380688175E-002 -4.171799689530938E-002   7.76375125153418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02717235640467        1.04604178042068      -7.010665368122590E-002
   3.12777450069846       0.968654493335582      -3.126484741133420E-002
   7.05808084840144        5.00611512611018        7.55884381420497     
   6.68760820000870       0.636284886280904        3.81614266416873     
   3.01553407038408        5.15210014980099        7.63220616857112     
   2.57661293687922       0.656182744502057        3.83659528081426     
   6.76056798155673        4.71467661601976        3.70540155521447     
   2.69342380159864        4.60201297334500        3.82327757696824     
  0.876072542311393        2.84199141745448        1.87176561985238     
   4.87685691367567        2.92944450655130        1.80174191842295     
  0.819382796381953        6.84522101016261        1.89237531527384     
   4.90464055511235        6.89778622346993        1.88117872335064     
  0.819949195019494        2.74090508197322        5.79064158656717     
   4.80705242661219        2.80139186432546        5.71032222953256     
  0.822775340008491        6.76461701207717        5.73636199250064     
   4.88896424203697        6.89313241970171        5.63982312698188     
   1.07774226452524        2.27931368525423        7.68983733007685     
  0.431896838616998       0.644347913420977        2.24864655558631     
   6.96213116088129        3.27709836786441        1.48171146672418     
   4.40819807103864        3.13640608560197      -6.583877678770943E-002
   5.15586175017033       0.939105041568493        1.41250121152872     
   2.80343893894646        2.41785193816449        2.13814689438767     
  0.369093816260428        7.09336310997154        7.65962196202916     
   1.26644796112814        4.98884975572745        1.44928622768029     
   6.81956545123943        6.61307406391903        2.22122896846537     
   5.14125212395636        6.37089173870306        7.62978574841367     
   4.63067142582057        4.78068205130605        2.28674756987728     
   2.99962396694475        7.13346699946130        1.45189783371026     
  0.603758518218917        3.17535354873866        3.86909153755849     
  0.495851790757851       0.827728510926942        5.43494236198678     
   6.70996627201335        3.07861864787468        6.06522147822724     
   5.32971666189844        2.63346811486205        3.71697730535632     
   5.13381182058820       0.691677571213390        6.08381728955052     
   2.92220691428854        2.58111436782300        5.36270627615681     
   1.37129900246456        6.56167709844286        3.93825819221686     
   1.05027904344524        4.72247388662957        6.14658991509498     
   6.92795243297934        6.63859107886062        5.23430706875522     
   4.68771154343380        7.50360653153751        3.78059681374605     
   4.61311953331963        4.93296670053492        5.28517027317177     
   2.84571163260497        7.12596870605997        6.11554702828423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.475801476809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.086634524862778E-002  0.150553740142298      -0.361583920560776     
 -0.199623586681117      -0.266807034077413      -0.191787572451218     
  6.708638410314767E-002 -0.238875253156756       6.591351196226168E-002
  0.299489024153395       0.407525059025880      -0.198165088848546     
 -0.119497382432021      -0.448783996339353       3.847563780951458E-003
 -5.140508195946854E-002  8.392635639398242E-002  3.963396535563875E-002
 -0.754506872165399      -0.125246542867766       0.452607847193132     
  0.737321360369462      -0.114115484760748      -0.133347406405047     
 -0.225667167331956      -0.355796167341602      -0.367687164558809     
  0.182115938929841      -0.917992731946983       0.560517001121228     
  0.394246562319642       0.183053227635879      -0.289644764595955     
  0.100578486461968      -4.628554489552614E-002 -0.551197790576189     
 -0.264456114698091       0.185267785909417       0.255977141212464     
  0.804659754590314       0.478690392201430      -7.802095861410675E-002
  0.126086619178167       0.960980353936681       0.939892569194316     
 -2.774159299255270E-002 -0.317109901471211       0.723385164557374     
 -0.256758350219915       0.183041919376053       0.375499235037573     
  0.426301487633026      -0.275935786202495       1.623210381396526E-003
  0.804792887415955      -0.104484348155245      -9.580101015732652E-002
  1.647707657725898E-002  0.246521064116583      -0.442197645965160     
  0.101168497738941       0.293021509810283       0.337277461443951     
 -0.658524659940567       0.258691881309878       0.450089086194886     
 -1.135162349854341E-002 -0.323534554549087       0.206968591139045     
 -0.664527185585103      -0.233379443371630       0.872325889472060     
 -0.102747839349611       1.112016423075836E-002 -0.389056941349273     
  9.043448898363066E-002  0.335148034320392       0.259528259032430     
 -0.454842739434737       0.284156524335569      -0.465577431704009     
  0.133130894721209       0.445089072324901       0.608429457608330     
  0.298841236665532       6.440200379847938E-002 -0.629110527980895     
  0.400069199229531       0.122674031160524      -5.109710153763227E-002
  0.158238568108944       5.962669102753788E-002 -1.472592993496855E-003
 -0.196985798666331      -0.232873102361336       0.156446481055969     
 -0.157280799352377      -2.694846577093267E-003  9.288109728141350E-003
  5.967710195717626E-002 -0.373646397354061      -5.938328008902128E-002
 -0.225369865539496       9.114631957894771E-002  -1.55859446564904     
  4.828037507730756E-002 -0.525623977519400      -0.255374437636133     
  0.607170467053403      -0.191627182206693       0.319800133818206     
 -0.704978842606599      -0.398043814157942      -0.577616068273054     
 -0.113160285825801       0.566768070489834       0.189264391310154     
 -0.674931185003739       6.508350324630345E-002 -0.133657625457204     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.59892891798949       -13.6865516164339        6.17082684629078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.30136860432621       -4.92299603685552        4.32702213991804     
**************************************************
     Configuration num.    551
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.072464264219821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09609757684466       0.130243071990219      -7.387510432441184E-002
  5.269905786841397E-002   8.11171047355202      -3.403182154054756E-002
 -3.645173215509904E-002 -4.167124997430059E-002   7.75505161364525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05138959051446        1.05877061431752        7.62815085684705     
   3.11956474069822       0.996772258137722      -1.962238789263462E-002
   7.08072985373441        5.09258333109347        7.55751381278847     
   6.73901734159388       0.711591444588267        3.82215868950048     
   3.03370306955365        5.17331223952585        7.66300469710271     
   2.55907529610171       0.655663722462360        3.84107112975295     
   6.73139168225662        4.78853342194765        3.73119852501672     
   2.69563730012240        4.58528817450643        3.88927679886141     
  0.831234098930757        2.82346857904730        1.85000241567666     
   4.86586988818621        2.94235930178887        1.86425705668263     
  0.877752701752312        6.79148165113240        1.90419128800809     
   4.94082474266469        6.94556265963867        1.82291087532644     
  0.774156197378908        2.82415559532109        5.76087027319845     
   4.85266482274083        2.91553745217082        5.73042831707835     
  0.857447887841347        6.81287095615022        5.81391690991414     
   4.91049307810228        6.96107513220332        5.71629875436900     
   1.03087149319247        2.32002458894038        7.67771646124413     
  0.519329471633591       0.613076373359280        2.27521442898760     
   7.09611808029478        3.26001189179070        1.48922934405569     
   4.35899374405116        3.20172175994457        7.60881253328414     
   5.19868900612217        1.08155352495795        1.49053739487357     
   2.67646819018585        2.54900431689338        2.30381562975884     
  0.380812882703222        7.01536327091207      -2.156572033901858E-002
   1.11865037241268        4.92480856704596        1.60471469371911     
   6.79064687798105        6.64364237537704        2.18699597819293     
   5.17358141369234        6.62140898513287        7.63858206288530     
   4.48341180496939        4.84477401846281        2.07935552317320     
   3.02984841846369        7.31285056348363        1.48310914487236     
  0.624386282047000        3.30382462242190        3.82598138098686     
  0.543331517046611       0.943077954890198        5.37938175104092     
   6.72979557928446        3.18279998499773        6.06238496452502     
   5.28737814360545        2.76135849836897        3.83367120528951     
   5.16368983719507       0.710207378893638        6.03303562984916     
   3.05332293509331        2.52385999470524        5.39956684771061     
   1.33486417820320        6.56494829831914        3.74848193263204     
   1.12943455180179        4.65906813141183        6.12691808488680     
   7.08999000595021        6.58772288797380        5.41819652464642     
   4.60360511714740        7.32944627942130        3.75848656058580     
   4.51070981153996        5.07142846421368        5.48728420231193     
   2.69304323544750        7.21498104337573        6.19663481713583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.539888810177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.284692282183171       4.132887052264062E-002  0.492115130135812     
 -3.778097300844067E-002  0.447556478896986      -0.215932065572196     
 -6.830443611664395E-002 -0.426851566471700       0.683001929467179     
 -0.191196221182424      -0.105480494206111      -0.507276925890554     
 -0.264705280943362      -0.324815820704142       0.518439862928534     
  0.236249173842474       1.034026018677739E-002 -0.227407520872031     
  1.635086717065565E-002  0.146797366621678      -8.011367209946495E-002
  0.409870853168557       0.179814428666961      -0.789705961208215     
  0.409879543138693       0.179099014958588       0.444629634260210     
 -0.249492387115251       0.330717122092214      -0.624847163553482     
 -0.253189502447093       0.618344428386773      -0.306253131837985     
 -0.716070842571653       0.341117352945855       0.427072080915190     
  0.461001380693550      -0.349501772417306       0.153659426710462     
  0.128377364596110      -0.123499319814083       0.318989201385460     
  1.150797597208496E-003  0.141031742628525      -0.588211177480174     
 -0.319758150449868      -0.310646976142681      -0.390509527595770     
  3.007174132626159E-002 -0.239751744873298       5.601724235094320E-003
 -0.368826396401296       0.165672686437221      -5.533857537961808E-003
  -1.04037798379330       1.659050809759137E-002 -8.271415422739596E-002
  0.330612732257495      -0.520113243573933       0.869866708263182     
  0.277211163214350      -0.238554615701402       0.177335802551267     
  0.646161044642441      -0.323557000337110      -0.453630161915328     
  0.183930491883423       0.442026570920771      -0.155289654039571     
  0.383725717614464       9.980903200800735E-002 -0.490500032330254     
  0.123248724495171       6.845331760974681E-003  0.124831780354840     
  4.606642634695388E-002 -0.184853192706891       0.149960701886098     
  0.305231495667999      -0.292761693289508       0.401294567675793     
  0.124066741487855      -0.209505759678458       5.621181683068978E-002
 -0.554708549788762      -0.296430863299779       0.401154491598845     
 -0.498757440253684      -0.627293661457327       1.185294836394751E-002
  0.535236468109973       9.445544174157475E-002  4.951490760493699E-002
  0.406820113863339      -0.204400905194001      -0.759068762181406     
  0.416684863203679       0.479835473534720       8.096834149535755E-002
  -1.19183276627547      -0.163284768858059      -0.276897699857040     
 -8.259665280080117E-002  0.175616655629206        1.42316458095242     
  8.303555814351089E-002  0.560485862779828       3.745057581291385E-002
 -0.356371166532670       0.197119174609609      -0.518572897205178     
  0.459930358635737       0.253802691388899       0.256844040239743     
  0.266005809379031      -4.932503135811400E-003 -0.230653346806129     
  0.207883376180163      -1.251014769682090E-002 -0.395119183974286     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.00300292716777       -3.92583738040074       -2.31176172485632     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.80431093722441       0.325415358775078        5.30424881303046     
**************************************************
     Configuration num.    552
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.075205094880406E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09909934393861       0.139176185353326      -7.069691283651086E-002
  5.269942271540379E-002   8.11084553863432      -3.531078508527961E-002
 -3.644874137064687E-002 -4.166783093988643E-002   7.75441532871683     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05555991441101        1.06923189370072        7.62268693506003     
   3.11709189768799        1.00297905033165      -1.896752869606015E-002
   7.08141219960768        5.10133848142069        7.56250639008753     
   6.74544088464135       0.722313683675344        3.81945735938970     
   3.03258047108176        5.17270168476182        7.67297320668297     
   2.55810010009078       0.655480305880576        3.83836068201254     
   6.72723956462152        4.79902825768386        3.73364652009609     
   2.69742562026026        4.58737140611586        3.88921699214703     
  0.827051007962122        2.82442241801704        1.85720509720918     
   4.86401804895922        2.94242049929591        1.86361482429325     
  0.883191205175579        6.79294015855958        1.90463579889632     
   4.93478707934199        6.96421532719215        1.82381620572643     
  0.771810338572572        2.82544475757608        5.75545528880744     
   4.86311351186071        2.92837517900934        5.73545260902423     
  0.863805802365297        6.83322700563813        5.80881648699164     
   4.91414707332423        6.98141769657058        5.72000026481947     
   1.02073202805933        2.30553602650019        7.67481805253500     
  0.523305138214731       0.640680963752260        2.27193278972317     
   7.07246791921987        3.25639727127177        1.46577576693540     
   4.37006180213928        3.20050327274451        7.60175614923853     
   5.21387789614814        1.10582000092437        1.51089696082091     
   2.68518492691538        2.55346577338752        2.30715166170964     
  0.393509377251956        7.01045766083819      -2.087987100482930E-002
   1.13161385780038        4.93167291433722        1.60042165992269     
   6.76621882943947        6.65478191988791        2.17041069700243     
   5.16095857795526        6.65161135271796        7.61858456860629     
   4.45520810720963        4.80978331603306        2.07568695734223     
   3.05787069595216        7.33020240578409        1.48615173476093     
  0.606742064258675        3.29797716410344        3.83773384094714     
  0.532984973516110       0.936751851493873        5.39803671524943     
   6.73909960175738        3.19837967938440        6.05251933811121     
   5.27583743492414        2.77661992305016        3.85125584104512     
   5.15187866209134       0.725628637770937        6.02805247090674     
   3.07341300839395        2.52463737356618        5.42005898353464     
   1.32005916034384        6.56376392807830        3.77572155602783     
   1.15455223435557        4.66918041340809        6.12174370718557     
   7.07177408715290        6.58995371267322        5.42529566748067     
   4.61355196362582        7.30713219582579        3.78600349483084     
   4.49834984875419        5.06899811218888        5.50856770493854     
   2.72196401721541        7.22731434968014        6.20001820595867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.528204342962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.370507168568390       4.381505047342119E-002  0.477663215038593     
  5.830822465825508E-002  0.554535654190626      -0.352135513272653     
 -0.132592714609378      -0.333992612911305       0.501814087194650     
 -0.340237253092469      -5.698010565532323E-002 -0.428517370382228     
 -0.129415932890611      -0.315873886599163       0.261457226376734     
  0.394339901514573       7.725305963699498E-002 -4.644637428692656E-002
 -0.128624901924303       0.167460142619082       2.628121998807464E-002
  0.508634326737441       0.123067623496601      -0.542729394759509     
  0.259125602715989       0.134275730327326       0.267240925925632     
 -0.214029264213424       0.356371695206867      -0.544185085428094     
 -0.302765829015502       0.740435126680545      -0.202088737753976     
 -0.614804592389448       0.234063485858756       0.351878584679760     
  0.527760919129382      -0.211995510393936       0.370960379685776     
  5.620472468180592E-002 -0.133726737068044       0.357347856100774     
 -3.770521439736993E-002 -8.078667282705629E-002 -0.437313181558129     
 -0.440281109478600      -0.652135958927849      -0.373072720982181     
  6.594179423909403E-002 -9.733873956456143E-002  8.995329428361372E-002
 -0.332103065375979      -0.136296027332862       4.308502919836639E-002
 -0.610182164103911       0.104626418078708       0.107061752844965     
  0.302261389562946      -0.503523415170852        1.08922838297924     
  0.253012664540218      -0.544239700245309       0.143867140989214     
  0.417666648313211      -0.351371824460394      -0.439604010620803     
  0.176550288315254       0.476209530644299      -6.950722685032459E-002
  0.254091929165641       1.190430976909619E-002 -0.358508853205153     
  0.455525398776723      -6.475177998075807E-002  0.195188491444723     
  0.182697947331932      -0.281475984404290       0.622416772593968     
  0.379077875620946       0.205347233684797       0.408748202522513     
 -0.232140948141417      -0.238583516349984       0.217766361908659     
 -0.462589847264277      -0.272077797972546       0.152168363234128     
 -0.442088946545994      -0.606737028693920      -0.124602588821510     
  0.608984797756249       0.144898169408208       0.116272490285124     
  0.545128316084381      -0.247527794640505       -1.06127704061250     
  0.593977163663581       0.560247665448890       0.106495869817950     
  -1.53286706875700      -0.261956562165759      -0.468978835172488     
 -0.103358073065879       0.285923533273768       0.949570142027253     
 -6.045882892877897E-002  0.361353139424542       4.437471626066757E-002
 -5.397243644733427E-002  0.265139697356540      -0.498058310299682     
  0.336038993897734       0.377330126683430      -0.165685220716367     
  0.309296405091933       0.133290803004381      -0.319256786029083     
 -0.144053043838937      -7.880966589611481E-003 -0.477435769272202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.79289624277887       -4.79361436611407       -2.03254928166058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.413864172730099       0.349772028103395        4.37375639197150     
**************************************************
     Configuration num.    553
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.075205094880406E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10369293203297       0.148640388978505      -6.633790141632957E-002
  5.269640681576639E-002   8.10995324390063      -3.590311722579250E-002
 -3.644839822340953E-002 -4.166743865745174E-002   7.75434232465370     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06063569212808        1.07992074313059        7.61956217978266     
   3.11531247545803        1.01107240095912      -1.774620094074406E-002
   7.08282316747205        5.10940347512802        7.56974043914680     
   6.75203921241753       0.733862408861046        3.81801876767793     
   3.03173040547941        5.17167939681928        7.68538419052993     
   2.55817898914705       0.655233029259852        3.83583347831250     
   6.72461173743112        4.81030964276839        3.73776320714978     
   2.70103448015045        4.59018537181991        3.88958777027667     
  0.824519033080560        2.82513285929949        1.86611591715754     
   4.86269624882728        2.94376739874044        1.86094277039507     
  0.886377037833705        6.79742533353308        1.90487268161462     
   4.92734773199581        6.98389746362427        1.82770596655324     
  0.771576995727610        2.82609559179527        5.75339711842582     
   4.87631508906582        2.94080241369578        5.74308029293700     
  0.871773929857960        6.85317805856407        5.80251425002953     
   4.91696483778877        7.00052491997279        5.72381006009555     
   1.01149618703366        2.28801256447593        7.67319068267538     
  0.522604034022517       0.664319095604182        2.26802163979496     
   7.04192207891487        3.25523832800122        1.44582392471912     
   4.38633060812989        3.19306837662840        7.61111098855781     
   5.23332087178936        1.12312653832390        1.53340796193636     
   2.69977588781003        2.55203969032570        2.30522057031611     
  0.407871816073247        7.01047889770059      -1.860266495128940E-002
   1.14841765293662        4.93895245869146        1.59040060154187     
   6.74790983785394        6.66589216084386        2.15752015125217     
   5.15165209052357        6.67847783166265        7.60791925900715     
   4.43063833878927        4.77843862690107        2.08016427686979     
   3.08278427953312        7.34296464680685        1.49303509945315     
  0.581633396845832        3.28870698395365        3.85172346775419     
  0.517044290722681       0.921616128752487        5.41577029788063     
   6.75885744147413        3.21559273842962        6.04707556173082     
   5.27284839204334        2.78908920821299        3.85590774078079     
   5.14940924981596       0.749591581150882        6.02716281093598     
   3.07231734499902        2.52353542557680        5.43525364695653     
   1.30492047970363        6.56704655819581        3.81656800743563     
   1.17916119851141        4.68363503348216        6.12006834386205     
   7.05350605559901        6.59785983579019        5.42575772158135     
   4.62852507442646        7.28972497942762        3.81331313463606     
   4.49307088925923        5.06787361741302        5.52651249665626     
   2.74806953408753        7.24099455317283        6.19702894525552     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.518420874694     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.446718325751877       2.016113262785626E-002  0.488147514807363     
  0.144517360439493       0.594063226535667      -0.458931778264700     
 -0.149120971161679      -0.195788378087997       0.344171937436933     
 -0.452158306759921      -3.320313952997189E-002 -0.364749432227595     
 -4.496448039445112E-003 -0.289128912836889       1.687164349109219E-002
  0.503914776015490       0.121180901790839       0.126090753944512     
 -0.256302741364499       0.212579420573128       0.106792230575870     
  0.529850357865659       7.067334229175017E-002 -0.320959812177599     
  5.382296224224528E-002  9.265847115964199E-002  8.009009094426267E-002
 -0.119103861380613       0.281187215529020      -0.420763193444753     
 -0.340428422090205       0.789968384248293      -4.167939743470195E-002
 -0.349643576914607       0.144565397194443       0.312007395383198     
  0.593877785337639      -0.160640419758723       0.541882516406472     
 -0.153867093714924      -0.203579443965354       0.291835824134146     
 -0.155508819368212      -0.267514037374295      -0.221902479807546     
 -0.473062181665018      -0.831525124015303      -0.266654894242782     
  0.113687294714081       6.616350708743830E-002  0.182472111500819     
 -0.251137510314215      -0.376711763936249       8.952829059516675E-002
 -7.616132238712071E-002  0.204720452085954       0.270446160397372     
  0.229683218385725      -0.433086535725181        1.04161418447447     
  0.190537467025348      -0.816207761973199       9.512055859468319E-002
  0.122380634899099      -0.341865570088524      -0.396677465118841     
  0.153279172070337       0.467965736774785      -1.916663276698728E-002
  0.121097815376416      -5.852184795316728E-002 -0.171588022525185     
  0.727598348274945      -0.147074985680692       0.241032865009062     
  0.269953042256236      -0.364095270539818       0.935050363842435     
  0.391703403121209       0.696605392520737       0.391071909052188     
 -0.641701293153888      -0.229017702749083       0.328008717755084     
 -0.281061061215031      -0.222863691465525      -0.139454685582891     
 -0.344976649306295      -0.433675411200331      -0.219375712735185     
  0.476412258297105       0.179275955608561       0.141407819602582     
  0.580619506672201      -0.253629973833600       -1.05059550976243     
  0.667929624894337       0.515433424974731       0.101033033570385     
  -1.43924735140857      -0.245231353171326      -0.535146355180588     
 -7.921374149609699E-002  0.322824133815236       0.267129471080861     
 -0.188134263219778       0.118470649118712       4.515195498876636E-002
  0.200110867289034       0.288809021925022      -0.406289002855729     
  0.170255898629249       0.480618533699974      -0.563602360956317     
  0.313643285733683       0.185874507096913      -0.368136509868476     
 -0.351555153101542       9.024906405942669E-003 -0.480933212390819     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.75076206870096       -7.02923749354070       -2.95547959136940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.64887844970307       8.805310927668906E-002   3.11896393557379     
**************************************************
     Configuration num.    554
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.075205094880406E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08591632323718       0.279283120766867       1.448466055322864E-002
  5.247628027658832E-002   8.07669498862068      -3.489363465575789E-002
 -3.644920548873319E-002 -4.166836151450915E-002   7.75451406910769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02284849147595        1.23365320757890        7.66987084978306     
   3.00861651759045        1.11556870462328        7.72759122902256     
   7.10196292572084        5.31340700173156       1.651280056862835E-002
   6.69970276926064       0.881708214770427        3.80523338928977     
   3.01366780115920        5.19597652110245       0.104498675928658     
   2.57738696325540       0.686246172548242        3.85163857829137     
   6.60808878167942        5.00507988913512        3.86128167123292     
   2.69269172708446        4.65431491945007        3.86460916828679     
  0.841650667172310        2.85611913167928        1.90734450904527     
   4.88893595729143        3.01280530807180        1.96541050511803     
  0.813631283138540        6.90338447757883        1.88843401636178     
   4.89290885639709        7.09191124217923        1.90420183636327     
  0.829315904671765        2.89665435935804        5.78297843420439     
   4.87802109910520        2.98000939300119        5.78888274083459     
  0.858551181289967        6.86859199129618        5.73260926591306     
   4.86283029207423        7.05135397402853        5.79007216342380     
   1.03710320962908        2.47346740464687        7.74525780917273     
  0.360509469867996       0.733142980438877        2.20025835918799     
   6.94928968872943        3.52605423616024        1.63692248856626     
   4.38258807735591        3.29803180137039        7.73181895397697     
   5.20860961838734        1.18580271565415        1.52844464657597     
   2.77227251553961        2.62543049370949        2.26164265260324     
  0.455907497254880        7.17786756550465      -2.669429247035678E-002
   1.19376596394892        5.07898750619831        1.58709207288626     
   6.72430196049704        6.81872345276920        2.21668952224941     
   4.99312491563388        6.60069195001753        7.68706552852823     
   4.62087339409100        4.85328084640680        2.26793730867758     
   3.10084526293143        7.42368176810596        1.61123235998612     
  0.603728432832989        3.38069785241580        3.81717363925037     
  0.459399314861747       0.914864963789285        5.48723087105961     
   7.04547965041992        3.43318648054182        6.17636976075390     
   5.26257069137010        2.73340482111329        3.91510229166129     
   5.14429650360568        1.12121196023863        6.13717640577193     
   2.77623013197988        2.57209198640680        5.41101439868570     
   1.28539570994972        6.68086252828471        3.87367926830195     
   1.21027286413483        4.84636857655782        6.10798316753850     
   6.85366597334041        6.86573215230592        5.51148436710009     
   4.75590059905943        7.51983043421533        3.86875028625572     
   4.62634737061392        4.88488793119914        5.41956305717868     
   2.86143150887930        7.29935514187005        6.03772116670203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.505796044046     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.080699374311288E-002  0.552382222111821       6.541970612248206E-002
  0.513577451221273      -0.102470304921511      -0.246434285479714     
  3.110849248312047E-002 -0.253547948199047      -0.404389044977820     
  5.019880718164853E-002 -0.269662018167584       0.689809168612249     
  0.195380500323372       0.192558578393795       -1.17940405537699     
  0.233730522669160       0.340621852260572       0.381529688082685     
  0.179020564650832      -0.407762653617127       0.160259729013357     
  0.166033437768260       1.934133944142028E-002  0.485605729969066     
 -0.756084247080735       0.508097562284334       0.324120514767617     
  8.530706192607160E-002 -0.105980694308082      -0.786926428469995     
 -2.018017488334208E-002  0.765393521873247       0.365076280780920     
  0.334464885199592       0.178876895932962      -4.521035800323774E-002
  0.129808127061878      -0.230508174385476      -3.822237749989357E-002
 -0.321141757222338       0.686493634424888       0.546491155912706     
 -0.385726058559098       0.235706187750570        1.06079939795230     
 -0.127579342436471       4.786242491817037E-002 -0.152865468606205     
  0.296663995034035      -0.172222003253249       0.275216948906603     
  0.630675195484316      -0.107588317148102       5.384279753066037E-002
  0.778450487201364      -0.300969299677905      -2.866870129102784E-002
  0.169135152930155      -0.403560812906662      -4.807859330106334E-002
  0.135572273911284      -0.391713109256153       0.188924643018015     
 -0.425865307241855      -0.178783590490076      -0.180153249398819     
  0.169809369305908      -0.352504367971087      -7.223565071273481E-002
 -8.858295031824903E-002 -0.372344380790083       0.128847766903197     
   1.02225182113951      -0.302743117223509      -0.100622560053386     
  0.604378373076209      -3.667443312442303E-002  0.637875166070415     
 -0.642384813445680       0.946471634203842       0.231573754053203     
  -1.58863812780979      -4.513619292341692E-002  3.720426323941809E-002
 -0.290070945272957      -0.275975328993636      -0.124846960927310     
  7.265888404957614E-002 -0.624336549486947      -0.289663823082902     
 -0.442989467544333       9.353639355773036E-002 -0.174519660403364     
  0.234132740090290       8.157840196889379E-002 -0.583998898381134     
  6.495524301531022E-002 -0.191769400620512       0.287584164143458     
 -0.644034235873006       1.589998666496026E-002  0.167731905602976     
 -0.170301470888424      -6.009178462906386E-002  -1.40484300250807     
 -1.269743604890199E-002  0.551687908670236       0.101539846768770     
 -0.181827364009261      -0.194054714959944       3.559982153764270E-002
 -0.654121344676637      -0.162726364170215      -0.436057231001278     
 -0.180406352389188       0.101087582884647      -0.104325152807203     
  0.769242647353095       0.170682496670130       0.172100787860440     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.15284305746872        5.00909692982234        6.74559811636599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.66363296005583        6.78523437368607      -0.471060301594566     
**************************************************
     Configuration num.    555
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.075205094880406E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08096435702872       0.283833939913923       2.128129588881295E-002
  5.245443384798987E-002   8.07353887680991      -3.459270580170018E-002
 -3.646191769300561E-002 -4.168289397754629E-002   7.75721857161487     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01866852763442        1.24624443270356        7.68035795249171     
   3.00520791781451        1.12117359597197        7.72880659298597     
   7.10167207431183        5.31994669399038       2.740614891617080E-002
   6.69140185753024       0.888244413877979        3.81472582176629     
   3.00959708171650        5.19516535285868       0.107380649514143     
   2.57700937264264       0.694867231282710        3.85646081603171     
   6.60366457182964        5.00758580091086        3.87450828881355     
   2.68891376640065        4.65378137175566        3.86483149465256     
  0.844335442734076        2.86518282131412        1.91518391188910     
   4.88928264098564        3.02648464193094        1.96185025550247     
  0.812958928040534        6.90690084269055        1.88757933857349     
   4.89396500970888        7.08157545521041        1.89652592759581     
  0.824450604421259        2.91754986266596        5.77825254911022     
   4.86932513303749        2.98725546569168        5.80087680978496     
  0.860852285123171        6.86162060041262        5.73856916234545     
   4.85812797179808        7.05176864009407        5.79979637069582     
   1.06623911770068        2.52373765608261      -4.966481623350925E-003
  0.388133134841717       0.713189323834777        2.19103148758060     
   6.94771723029535        3.51094903282866        1.65713177351502     
   4.39041972694891        3.32329436825586        7.74448264490141     
   5.21351397107600        1.18799450646327        1.52093526504406     
   2.77698095723547        2.65789785858528        2.28354103342466     
  0.409814752928998        7.10379899098064        7.72373743118668     
   1.17237945362329        5.07155814688896        1.58666855622185     
   6.70840266297281        6.84704696746208        2.22654639335790     
   5.00517084984052        6.59430319170570        7.69690854363574     
   4.61566033385962        4.86180948435995        2.28669454220344     
   3.10074261176334        7.41526475791027        1.62492567862928     
  0.605841186829377        3.42013567430358        3.81988248885857     
  0.470947469207566       0.886744929254485        5.47502857193445     
   7.03599015262666        3.42324742569494        6.18185013023369     
   5.26313170756458        2.71112566022652        3.89747403413999     
   5.12733838905840        1.13363694007140        6.17124467898184     
   2.75797395325739        2.56485537454743        5.41599104360846     
   1.25797030419167        6.69715694685072        3.84328053164070     
   1.19577861579456        4.86371973388853        6.10067878397934     
   6.82289469947164        6.86248414722884        5.52634550112800     
   4.74858043654991        7.49934264170013        3.85512013072807     
   4.61043029197599        4.88917596999510        5.40550994053160     
   2.87161322632868        7.27291801250069        6.05194395063658     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.601759582343     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154785514972489       0.441153883268261       0.134403218475126     
  0.490174206574296      -0.174249677089827      -0.132043614953759     
  4.240058471501629E-002 -0.298816617165361      -0.349935131447576     
  0.179126783704305      -0.473376280609459       0.494196840399978     
  8.008308997125006E-002  0.333995420052343       -1.07370432300223     
  0.234452552968205       0.173911343411016       0.247822525555319     
  0.115097321341886      -0.256269604589698       5.737412957365848E-002
  0.195292582673255       0.265776587311934       0.402654811727099     
 -0.794944127942617       0.490689140134773       0.293118326799788     
  0.127789859615682      -0.314621631385682      -0.712531908992941     
  9.809944937955291E-003  0.504820037836133       0.279136099060569     
  0.144144787385420       0.328465600577810       0.126300948601765     
  0.107233952849461      -0.615879308757803       6.844957650016327E-002
 -0.252187819986625       0.694586279603475       0.252081627941081     
 -0.430246742966996       0.290442963551448       0.715781180170538     
 -0.133025647769745      -1.104000251469831E-003 -0.272871703556013     
  0.385880712188737      -0.182190536176222       0.190499246031146     
  0.471276315175607       0.300044059497730       0.116862804360606     
  0.753794062563129      -0.221473684270034      -9.881089831939391E-002
  0.138898707044402      -0.461937134978176      -0.121117172656413     
  1.282757202548222E-002 -0.229796948492981       0.172243386232511     
 -0.456375057216370      -0.309606995370677      -0.291514937245237     
  0.153974170587032      -0.138962919091305      -0.115679308494894     
  3.490040846799370E-003 -0.314421429473653       4.877112853854949E-002
   1.31091168833981      -0.489410222374169      -0.117583874516209     
  0.497372931068608      -5.779240805105506E-002  0.496008331046804     
 -0.549961259118298       0.886543934925505       0.125922861740670     
  -1.63174986239738       4.237122611702916E-003 -0.176668008618419     
 -0.357224050402095      -0.470715288502837      -0.111489835844946     
  4.441026367837280E-002 -0.723206984648599      -0.176515461887279     
 -0.450973183083599       0.157046231732262      -0.209976930588512     
  7.814070927733079E-002  0.258137159822189      -0.142953481172324     
  1.727348110010999E-002 -0.246953048090462       0.141987774185110     
 -0.515729652571420       0.134804213837108       0.229906508597752     
 -6.990200752707873E-002 -0.188659116501117      -0.776419858123087     
  1.051938211707173E-002  0.860693457241480       0.130915342911767     
 -0.166720840139263      -0.190249095095111       2.238017403310807E-002
 -0.662206418264155      -1.527438694979774E-002 -5.369262291057448E-002
 -0.114864679218979      -6.482068550028718E-002  1.801198871654517E-002
  0.832019569601295       0.290407597280290       0.169737598851338     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.39164895906265        4.01678206106438        4.48258426811935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.46202321101715        8.04686277691641       0.475072126959199     
**************************************************
     Configuration num.    556
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.075205094880406E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07283645961263       0.290452039185815       3.370302441306964E-002
  5.239571442611338E-002   8.06732503513831      -3.063354008907047E-002
 -3.648330876064025E-002 -4.170734802880382E-002   7.76176948932902     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01442170315453        1.26930121846570        7.69982139536896     
   3.00062305144608        1.12858690796791        7.73387197410260     
   7.10113155047356        5.32943419013437       4.955043090634821E-002
   6.67771332305035       0.897543575366214        3.83421789306495     
   3.00299045689900        5.19367191151382       0.112071461039231     
   2.57791703638408       0.710895955418786        3.86551217501140     
   6.59825316157907        5.00847421399278        3.90016388669976     
   2.68369098475776        4.65386400035847        3.86843296863525     
  0.842028983454599        2.88508248018979        1.93184247041861     
   4.89216683588604        3.04986903967268        1.95044156713049     
  0.810587514848351        6.91534761847066        1.89133272740939     
   4.89863078306158        7.06457653740023        1.89049175702347     
  0.816754272551645        2.94690446183309        5.77070436885113     
   4.85313615228399        3.00472225186061        5.82471386043108     
  0.859620469588837        6.85081968644047        5.75876771802886     
   4.84853379666619        7.05091212192127        5.81809870403002     
   1.06805517214426        2.53401208785128       1.251393631213191E-002
  0.453061094696102       0.693474606271597        2.18267826246721     
   6.97163008811484        3.47333177821651        1.69539643150051     
   4.41059293475234        3.34799685616695        7.76470960555494     
   5.22152371348032        1.18031118152254        1.51608026742586     
   2.77271155628456        2.70265720862385        2.30647056399838     
  0.399830940668542        7.04454883815120        7.71003575069259     
   1.13295383684384        5.04974607596068        1.58572993525226     
   6.73537109306218        6.87773408508428        2.24157277309565     
   5.04663914399219        6.57998427978160        7.72981722590205     
   4.58752652199417        4.90857711224099        2.32068234482266     
   3.03690419535046        7.40081128920287        1.64649661086794     
  0.596666765242892        3.46650897094306        3.82293634260550     
  0.492631832899188       0.825354358120912        5.44820863362276     
   7.00279134407051        3.41017656283201        6.18678059280889     
   5.27013203554093        2.68348359534901        3.86363350615812     
   5.09407199955315        1.14820603800200        6.23260790251814     
   2.71382691810723        2.55800101588977        5.43369359448729     
   1.20880396496013        6.71752292996313        3.77916172440501     
   1.17288604447511        4.90395865226387        6.09531630753817     
   6.77958626900039        6.84555155795743        5.55561125060331     
   4.71289559448238        7.46413110547643        3.84124561252159     
   4.57822241616326        4.89316916673745        5.38366402531274     
   2.90810639061189        7.23360232967425        6.08862283577490     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.778705982651     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.325281502670087       0.219173534833933       0.254521079815025     
  0.355785037022698      -0.303128619285588       0.141927506247573     
  0.206346627002257      -0.428723581265424      -0.256604444148437     
  0.492946138509478      -0.810273234789087       0.142188433643841     
 -0.215545323406457       0.546858214558132      -0.805254684530226     
  8.985422196031617E-002 -0.130821830317215      -8.142893724168759E-002
  5.381991758531843E-002 -2.486195379223367E-002 -0.120051956114993     
  9.092484648123998E-002  0.680713612016953       0.192950352332458     
 -0.639563434362679       0.364623796698041       0.179278215657841     
  0.113569804230991      -0.429066525478914      -0.446709833238885     
  0.171349704027580      -7.799899447740853E-002 -0.104625990885142     
 -0.406841609048869       0.591848053172516       0.421241597401539     
 -0.105100116630292      -0.997890270271023       0.318573456798755     
 -0.107178252294650       0.506550261699285      -0.148441426554871     
 -0.340572059756168       0.431200038324043      -3.002977407605257E-002
 -1.372977591975704E-002 -0.135614844074315      -0.287939710891178     
  0.354405994120264      -0.160319823693140      -0.198991566685489     
  2.665672661837883E-002  0.974527481852549       0.183463559083059     
  0.384133097971112      -4.739136510578044E-002 -0.256440544856672     
  7.312408786466162E-002 -0.401158628079812      -0.165517000862137     
 -0.170539123248269       6.858685031352403E-002  0.174370925813649     
 -0.393035775897264      -0.466235607668341      -0.343625786770147     
  8.627209961564401E-002  0.344309487800604      -8.177996365489883E-002
  0.203524796510868      -0.137279089455700      -9.422678440012593E-002
  0.744500930801643      -0.570523594666219      -0.134887809928814     
  0.115264798510721      -1.115981681358438E-002  0.162195690764395     
 -0.188790071584099       0.269896072986401      -0.174514497175020     
 -0.494522142180892      -7.957303223128369E-002 -0.463385735313775     
 -0.372094326213008      -0.733235426579487       9.706417741210574E-002
 -7.113070073020759E-002 -0.566757546813419       0.106181887585649     
 -0.258434316376414       0.177257819946149      -0.245296707109744     
 -0.247087561234905       0.559111261411145       0.483337048042108     
  1.079357904899624E-002 -0.231415506206583      -0.189612093939899     
 -9.942089199741241E-002  0.315191163328806       0.262228138696380     
  0.192667462801102      -0.429668644954092       0.692315409532975     
  7.531717628066918E-002  0.841726725752165       0.157744263316622     
 -5.496453289228896E-002 -0.111847494338748      -9.061712059619403E-002
 -0.417026338499355       0.215778191222222       0.349176032261672     
  1.468621456540105E-002 -0.265861765195927       0.299273358297095     
  0.428935398678102       0.395942470233274       0.107850634628948     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.34608638241015        3.46373156567487        3.57353676630974     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.50951987337913        9.03358990461033       9.651169833291282E-002
**************************************************
     Configuration num.    557
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.079788194814899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06931506388933       0.293048712596421       4.026403590666103E-002
  5.235450598443019E-002   8.06429958820670      -2.600124499834026E-002
 -3.649204514766750E-002 -4.171733537772022E-002   7.76362814263022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01374727238475        1.28128284274868        7.71058362510445     
   2.99909900180411        1.13140178212884        7.73724382121591     
   7.10213936770591        5.33271285369344       6.259976719210018E-002
   6.67206065018050       0.900146480129493        3.84553517153383     
   2.99910307447718        5.19402192124613       0.114654317748327     
   2.57926521879027       0.719593718208429        3.87041245970432     
   6.59599820137703        5.00818361370405        3.91519173110020     
   2.68117570546623        4.65574393821653        3.87224891896036     
  0.837452169154246        2.89857249013527        1.94272806068079     
   4.89478154098473        3.06004898869758        1.94427436045356     
  0.810164163747113        6.92071241888445        1.89611224539687     
   4.89910357718544        7.05866008012307        1.89115626173403     
  0.813098987029600        2.95770053162746        5.76894749762849     
   4.84383771851738        3.01666062654268        5.83683699925244     
  0.856797336637056        6.84763301749079        5.77116881407596     
   4.84203621966220        7.05027071082103        5.82796032519904     
   1.07861293640042        2.53846556526358       2.270879901189087E-002
  0.489731706624298       0.698193285487465        2.18300464260979     
   6.99330204935435        3.45001406880995        1.71390147621285     
   4.42430513729992        3.35146246724929        7.77513597311206     
   5.22327269403490        1.17511182510991        1.51634041292062     
   2.76229066067849        2.71593967162772        2.31139356793332     
  0.394909420372830        7.01886993062646        7.70472146381973     
   1.11469832974598        5.03854754008044        1.58745921476713     
   6.77067801547083        6.88341945769364        2.24728062158930     
   5.07543667667874        6.57104705208696        7.75396804700285     
   4.56799686456994        4.94077059410209        2.33684351022886     
   2.98465130392728        7.38864202313379        1.65429653752056     
  0.583485901246782        3.47433004221793        3.82521273224240     
  0.501281452807774       0.785926225367860        5.43395865088860     
   6.97996125697065        3.40664519627765        6.18423023451817     
   5.27261369377576        2.67988911282194        3.85160896112803     
   5.07727259766805        1.15322548001613        6.26451148226886     
   2.68774608685089        2.55815556109516        5.44975851429755     
   1.18511516373863        6.72216134603615        3.75464933360970     
   1.16165067391509        4.93453619125027        6.09748604719419     
   6.75994571224589        6.83097653909988        5.57131904218781     
   4.68226615219846        7.44936673098768        3.84347675169248     
   4.56050277504606        4.88916794117176        5.37893444425371     
   2.93424912618816        7.21922471699940        6.11225194487364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.754765349317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.372135543581165       0.133244291895654       0.302676640048367     
  0.274701574787568      -0.345540096707425       0.283146431279443     
  0.307172146151141      -0.495769684539141      -0.229352140726312     
  0.620960514132595      -0.908200035268031      -1.292796162835818E-002
 -0.326006209914668       0.601962940091156      -0.660303525792395     
 -3.934290126541102E-002 -0.237081444787106      -0.252176769482203     
  4.009078371668550E-002  6.150875164831431E-002 -0.188607467950438     
 -1.159823147169243E-002  0.811132085130086       7.249154596187535E-002
 -0.430285551140804       0.196154017906847       6.547271054984695E-002
  6.431086272966424E-002 -0.404754755973114      -0.262462929900910     
  0.230661404591753      -0.261518163074913      -0.345627251292617     
 -0.504496117533149       0.672573706219509       0.594948593090309     
 -0.293373203045452       -1.02248339072570       0.453044379489862     
 -2.153390729806314E-002  0.280466131195064      -0.246733467252898     
 -0.295547969856736       0.520502598110837      -0.335608040690225     
  0.156867286489864      -0.207208810442791      -0.203042858562747     
  0.233560760883186      -0.112831382025066      -0.445173514237845     
 -0.209043090313939        1.11064031862190       0.199327389460141     
  3.772608212352125E-002  5.026694485564471E-002 -0.347145019752494     
  1.027153772735149E-002 -0.280043145812344      -0.152208170133990     
 -0.230653601374369       0.148074222279370       0.210800096055626     
 -0.269901549328671      -0.466474659908418      -0.285152909393008     
  6.810518360941713E-002  0.598254470500324      -4.442440625240637E-002
  0.309882791590162      -4.109486203827029E-002 -0.147449075108910     
  0.116381042882205      -0.499966460206187      -9.738184614424789E-002
 -0.151828207431339       4.876918913995731E-002 -6.701395063819879E-002
  1.153249270724427E-002 -0.133616525141014      -0.318473279004470     
  0.212628499360577      -0.118341087447754      -0.571041023757888     
 -0.292058429028128      -0.763246431262813       0.291921964978619     
 -0.140016869505933      -0.399210413171086       0.255328946212851     
 -6.838795698272050E-002  0.149560168365917      -0.221161050213003     
 -0.375555525613557       0.622182713003806       0.644686243041547     
  4.619383968746390E-002 -0.180183553168774      -0.380529195237983     
  0.159667909554667       0.364964280543485       0.209543099901282     
  0.350926486701496      -0.542875419685559        1.36360490144152     
  0.127785794253717       0.574613512752001       0.142006352468167     
 -2.257736952445149E-002 -4.698941110222555E-002 -0.181391644090044     
 -0.188480255001702       0.299122739203771       0.393840526805648     
  5.490501258981385E-002 -0.250971783095017       0.420057662029960     
  7.791980221678339E-002  0.420941475990995       9.172973073835010E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.95536944674275        3.54276656125309        4.32923862504057     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.95082452957432        9.29928778642637      -0.709330542130720     
**************************************************
     Configuration num.    558
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.079788194814899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06647892049912       0.295499605624370       4.663607843592987E-002
  5.231469354919682E-002   8.06233728521582      -2.019223208736553E-002
 -3.649785270339917E-002 -4.172397451644781E-002   7.76486369144456     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01419063799909        1.29340802607307        7.72066979542286     
   2.99808034995297        1.13385645139027        7.73985490393698     
   7.10483365392915        5.33550066159482       7.576754108903405E-002
   6.66847208768491       0.901039924098788        3.85706476901894     
   2.99443395487644        5.19670183243519       0.116809665652250     
   2.58052726118083       0.727676145269269        3.87487063307530     
   6.59440750826253        5.00868595896268        3.93001030681254     
   2.67818038889693        4.65985313399563        3.87675390163494     
  0.831141854686099        2.91245351477521        1.95268571649953     
   4.89876479813698        3.06821216577309        1.93762314204192     
  0.810555107914896        6.92684759515728        1.90115836496479     
   4.89747331705169        7.05620713147728        1.89587776283718     
  0.808326743348355        2.96552327069443        5.76931179531669     
   4.83465270716713        3.02970491028085        5.84756170544099     
  0.851469846210207        6.84737001504527        5.78256406740595     
   4.83701053334376        7.04849838127955        5.83791308979902     
   1.09348536018195        2.54203276902812       2.770521154892973E-002
  0.523435003341200       0.715122589756400        2.18648737979645     
   7.01753200485543        3.42756940245982        1.72680383251652     
   4.47559872209540        3.39279201004963       2.155779826814730E-002
   5.22369598998195        1.17188926191480        1.51900122227428     
   2.74691325136277        2.72111410003678        2.31060329031583     
  0.391678185240174        7.00063098370659        7.70279917000287     
   1.09766256996242        5.03072135677151        1.58916831733166     
   6.80816190194137        6.88223387364638        2.25324232601653     
   5.13958575079403        6.60689180130704       1.433778806868681E-002
   4.54903670375553        4.97021429780799        2.34894722796928     
   2.93450591560485        7.37474868771497        1.65469434472043     
  0.567176246349398        3.47205910301843        3.82937140616195     
  0.507229387655852       0.742030133696807        5.42100060926095     
   6.95968983428814        3.40589696012769        6.17721626701160     
   5.27116637662506        2.68703422765769        3.84737375453370     
   5.06279472796335        1.15571819042748        6.28916728631491     
   2.66558898344793        2.56189468506512        5.47011175496523     
   1.16724490951475        6.72080032897177        3.74687196783618     
   1.15233800949405        4.96877658146041        6.10194841290339     
   6.74264939441970        6.81654669556700        5.58480424799066     
   4.64785344704944        7.43953915931968        3.85330951742799     
   4.54309075713254        4.87999750294910        5.38099462617333     
   2.96072363216649        7.21206381980544        6.13560260699494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.661449365398     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369923069124619       5.963049737974504E-002  0.323607156826611     
  0.215838690999046      -0.368815672011301       0.388752608130375     
  0.371666602904639      -0.546884049371192      -0.229348237288425     
  0.662282081010114      -0.900834119583334      -0.122505318620779     
 -0.367652680198316       0.612661951318259      -0.553539836528151     
 -0.166495679954100      -0.276834925072807      -0.366575825246390     
  2.373330331817716E-002  0.101227423000367      -0.232119955573964     
 -0.108469521975056       0.854104650885913      -2.479046160192983E-002
 -0.133403683943620      -1.545171310360589E-002 -6.335804448063323E-002
 -9.928815920730341E-003 -0.356277020860357      -3.503635616987061E-002
  0.271605373222397      -0.284856509011488      -0.442136145791138     
 -0.490817606931954       0.692835357108385       0.713183814297309     
 -0.430461986031480      -0.955135785737246       0.552571448097207     
  5.633100839325185E-002 -1.695944742685859E-002 -0.274920061861019     
 -0.241595983549283       0.581552343317636      -0.539513506997797     
  0.319273802169304      -0.235854179807591      -9.490058683531406E-002
  5.797915733650236E-002 -4.181630319982425E-002 -0.635353503471108     
 -0.403272753740377       0.985112327940599       0.204304015418646     
 -0.393886385514737       0.147419462188331      -0.433118245193383     
 -5.794675637024673E-002 -0.136884568709546      -0.153868486728589     
 -0.249396215702520       0.161908197558735       0.257856422829706     
 -9.924080251598541E-002 -0.407326976480192      -0.181770287057469     
  4.568763337954392E-002  0.825386989338763       1.797525301117194E-002
  0.400409637572107       3.922706646017454E-002 -0.161512771257817     
 -0.415606644345574      -0.377752444763371      -2.553479995254433E-002
 -0.387612502371410       9.949766640116656E-002 -0.295717262874120     
  0.170553970875544      -0.462991475746694      -0.412887843080829     
  0.707594629706519      -0.132362308677539      -0.605679065611606     
 -0.176861932420932      -0.733669644495671       0.483974558200154     
 -0.219986953741638      -0.133278115496316       0.371374715449004     
  9.976577806162022E-002  0.114012602998857      -0.153802435411924     
 -0.415762292508191       0.575385103437786       0.665765516410601     
  0.121030650873625      -0.104389620335683      -0.528658635431137     
  0.378406836759820       0.363497171675162       0.104079958567635     
  0.465911920410962      -0.606147967200762        1.67633805496236     
  0.185546945912236       0.174737995640849       0.125020575908806     
  2.219883089607393E-002  7.402148608769624E-003 -0.269993099837308     
  5.037604869078652E-002  0.342841056802692       0.349968738783802     
  7.212133437808313E-002 -0.112821107730211       0.491553416083693     
 -0.291921637746196       0.421838318195471       0.102690728431818     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.64639732551750        4.50332305950426        5.27874341491335     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.97507934328068        9.29450582656073       -1.92841358189177     
**************************************************
     Configuration num.    559
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.079788194814899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06457500587125       0.297375538133274       5.364299446936872E-002
  5.227561835235976E-002   8.06129018461841      -1.327068685838693E-002
 -3.650669044462460E-002 -4.173407773245683E-002   7.76674390770060     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01637552004517        1.30508251686241        7.73242336311174     
   2.99780679011725        1.13552429380700        7.74402908558717     
   7.10904950669190        5.33705079662510       8.941002384393409E-002
   6.66645528483715       0.899674763325863        3.86977592725809     
   2.98946447666559        5.20064385284342       0.117999053716889     
   2.58167643452223       0.735136964703755        3.87984814537272     
   6.59345252446148        5.00996725157135        3.94660068992793     
   2.67531659833806        4.66539450879920        3.88280932483762     
  0.824906926337682        2.92664150919534        1.96275972315630     
   4.90372465560253        3.07484262850499        1.93193898398418     
  0.811886429321565        6.93232075112293        1.90563878341061     
   4.89356632675184        7.05634329113880        1.90522428362733     
  0.802307262997015        2.96923890901622        5.77182181801616     
   4.82538272312883        3.04241400593725        5.85755007649305     
  0.844629485472198        6.85030672760691        5.79214023033996     
   4.83342274955895        7.04620607289906        5.84999349672703     
   1.10828645867401        2.54436843085093       2.881160725119043E-002
  0.550062340593531       0.746120569465807        2.19156640915977     
   7.03912594969098        3.40681144961568        1.73453811569008     
   4.48739398812699        3.38926526166901       3.403923930831627E-002
   5.22309237436525        1.16984367011200        1.52520535796230     
   2.72919065254046        2.72213207516412        2.30768743442965     
  0.388226709744714        6.99563973487397        7.70696583658561     
   1.08487028056299        5.02805451930045        1.59028942834813     
   6.84179550486185        6.87657256869970        2.26382734865911     
   5.16161339632107        6.60390183523349       3.876323027664357E-002
   4.53403122420178        4.99349615006481        2.35543324258089     
   2.89380238165131        7.35863963021909        1.64831367532153     
  0.550419570936521        3.45613253146546        3.84020419204121     
  0.508963749340658       0.698584756724308        5.41450819631031     
   6.94074005329263        3.40480361107707        6.16908402207562     
   5.26339103306115        2.70351151797143        3.85134596691703     
   5.05200967269939        1.15469736877354        6.30593300607863     
   2.64744504931877        2.56939501756832        5.49274842120974     
   1.15680406803224        6.71118409229979        3.75898142957293     
   1.14695472482300        5.00478631409935        6.10823583615794     
   6.72699286729451        6.80511435343511        5.59536117634592     
   4.61616105993557        7.43566344752853        3.86916895729024     
   4.52550442348126        4.86794561166844        5.39258812551409     
   2.98332012542640        7.21244075740289        6.16250294244450     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.571520301848     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.315845861433939       3.459232476342658E-003  0.319907142058198     
  0.187073636762828      -0.373790115976616       0.448829720314115     
  0.385280749342196      -0.554159107757203      -0.252355442256648     
  0.619944167449920      -0.782958649917018      -0.186441588657714     
 -0.339429163128496       0.595753331960558      -0.493595592714819     
 -0.281500720405689      -0.253179193128691      -0.418646199551260     
  6.279998460700249E-003  8.792326614410530E-002 -0.260957658426876     
 -0.175710933988983       0.822803770714302      -8.745607287473509E-002
  0.188905551129573      -0.256228845090783      -0.200387896492502     
 -9.338420676905788E-002 -0.317734759676103       0.224179099528171     
  0.299097416823071      -0.125319329902163      -0.325917625965908     
 -0.420870863248191       0.671693514219135       0.764438175538375     
 -0.518449474647981      -0.832047162090628       0.649944653900828     
  0.125715830009781      -0.378339055628288      -0.242352708838549     
 -0.184839977698294       0.599563480289891      -0.616962384434787     
  0.430956971741504      -0.212064695197554       2.114509957486259E-002
 -0.133915068228941       5.823805501448746E-002 -0.767532375082308     
 -0.521829693230305       0.563096638636704       0.222392604298502     
 -0.829862739324120       0.266728001845064      -0.497691924095380     
 -0.113330467275418      -9.601319104971400E-003 -0.203445453612617     
 -0.246466933459872       0.142380365475168       0.306705106674064     
  9.610131882771186E-002 -0.318445513862323      -5.816151492131508E-002
  1.277871107613165E-002  0.955023984955180       7.702066213482001E-002
  0.442010371021095       6.419438333593495E-002 -0.127063333162527     
 -0.778599289655653      -0.243664838708494       5.429048738016971E-002
 -0.533509270958152       0.123491064291425      -0.493658875103996     
  0.274816775614696      -0.686751189127874      -0.430063482186602     
  0.974349051313436      -0.112785836748078      -0.546110957332343     
 -7.099521077723406E-002 -0.621839555754669       0.586655183310550     
 -0.293942433693534       0.234716305557580       0.410949253899865     
  0.257389461820686       0.104637524366503      -4.909430754916361E-002
 -0.371232838250677       0.431923839579558       0.589219939006110     
  0.202262566779381      -5.043751431181564E-003 -0.623394518999472     
  0.556997857889434       0.309384476716166      -2.897167608095888E-002
  0.521160055804615      -0.577543434415365        1.55709483084992     
  0.224756468011320      -0.334656344398454       0.130971564339825     
  9.040190843862235E-002  3.267195837535170E-002 -0.328217706131271     
  0.241397701105810       0.341420745599449       0.256473228504879     
  7.232476144491243E-002  0.138692322563137       0.497980965026873     
 -0.607024261721130       0.405811268327706       0.107611104220917     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9685439828507        5.34582841078490        5.13491038858537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.30106025950426        8.79946428298842       -3.32453640796047     
**************************************************
     Configuration num.    560
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.079788194814899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06442613771167       0.299880528184461       6.116083036866296E-002
  5.224331949027135E-002   8.06087552908426      -6.923546172021011E-003
 -3.651622218593475E-002 -4.174497432231258E-002   7.76877177143858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02054912192424        1.31711431105525        7.74466384552802     
   2.99911924971392        1.13675613243498        7.74966195492637     
   7.11560230204227        5.33842644751943       0.102148582865560     
   6.66548398361092       0.897889774398640        3.88279209673425     
   2.98498812042470        5.20582703851921       0.116651705127522     
   2.58334178188767       0.742581021736989        3.88479536838611     
   6.59412644211152        5.01199764041379        3.96285614542916     
   2.67239240773330        4.67304056423430        3.88916591209569     
  0.820020156103516        2.94046343793067        1.97127983925143     
   4.90878079765092        3.08006526766173        1.92748244335361     
  0.815255121047793        6.93891448194554        1.90842041651432     
   4.88910201496309        7.06052446477795        1.91751130295052     
  0.793984312942562        2.96927891779712        5.77556796382102     
   4.81799813162672        3.05479585816113        5.86568606181271     
  0.836936973958198        6.85595381427634        5.79771228816554     
   4.83205771380082        7.04601142287174        5.86227083304415     
   1.11945826389165        2.54824733662435       2.407619718515857E-002
  0.567844327680544       0.786434441858831        2.19969893377278     
   7.04969988450779        3.39076788320053        1.73472039114926     
   4.49803898013773        3.38677327445203       4.747226306901979E-002
   5.22038532111555        1.16757961788455        1.53695684049085     
   2.71284948614278        2.72027075572470        2.30409267196193     
  0.384763073868195        7.00726710551945        7.71623606427324     
   1.07851627739389        5.02958560596090        1.58971303637245     
   6.86981162251476        6.86880518608049        2.27749810958407     
   5.17704738821553        6.60540480953417       5.887701341920726E-002
   4.52402677454626        5.01037304673348        2.35724281462044     
   2.86405820374749        7.34147309949926        1.63462309349358     
  0.533333576815566        3.42931824161458        3.85702950600491     
  0.503753658399015       0.658429497472207        5.41536626655604     
   6.92790801284668        3.40557869098837        6.16143273873582     
   5.25265007817914        2.72703426087193        3.86182941629130     
   5.04686895508367        1.15422739698601        6.31385391582395     
   2.63655218949172        2.58139333332587        5.51470375050394     
   1.15541303103155        6.69321533546628        3.78924375163378     
   1.14606440423373        5.03729299009751        6.11573572186302     
   6.71453836899030        6.79629449247477        5.60248874153646     
   4.58911022848243        7.43749742662889        3.88573488939578     
   4.50998032988168        4.85883396032597        5.41306430892222     
   2.99829773737839        7.22058655742833        6.18936978183396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.531780220714     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226739583742419      -3.043100882268749E-002  0.303990799417626     
  0.173813510091743      -0.351879212528518       0.448144055347335     
  0.348778750725363      -0.494590753662725      -0.288871381999896     
  0.533571481237597      -0.604197477451471      -0.206434490617562     
 -0.254289705984622       0.563555537713647      -0.480926876869644     
 -0.388512228803521      -0.179663800863718      -0.394751922806418     
 -2.161006484181796E-002  3.867290055071004E-002 -0.276131982726678     
 -0.189243872815283       0.734711156579299      -9.254761582555014E-002
  0.378700346993878      -0.472129165871909      -0.326440957059644     
 -0.165695651372144      -0.263527427145970       0.485270006677129     
  0.303767253150648       7.039159141280471E-002 -6.297665024496549E-002
 -0.336020367724038       0.593099957002817       0.716207502806777     
 -0.484072949512357      -0.698235626428474       0.735463997529257     
  0.170483139816176      -0.723607479226860      -0.167723030208823     
 -0.123860517355546       0.516698160868538      -0.536321835430017     
  0.440322315640799      -0.169426201034068       0.137821116865381     
 -0.297638476678994       0.145596883107157      -0.794380007919910     
 -0.568492068902487       9.046153508052641E-003  0.248561026200226     
  -1.05548018769694       0.384994545398322      -0.507742244776363     
 -0.155464099138441       6.607927044442172E-002 -0.294888565382979     
 -0.228315988954066       0.118618846467668       0.328136395944066     
  0.262260939828636      -0.218708080673365       5.144980673379143E-002
 -3.184102788133580E-002  0.954665359074285       8.635696632020494E-002
  0.423017345416827       4.393731748799187E-002 -5.167464995831174E-002
 -0.998214826884880      -0.110341470872182       0.129456269557902     
 -0.582923213330478       0.130795397359303      -0.591103710910082     
  0.324184377948084      -0.808658469391778      -0.388480602921338     
   1.08953404725587      -5.671716709454151E-002 -0.401588531013963     
  1.771565939175563E-002 -0.461622889127397       0.535476576125390     
 -0.354732761907331       0.708138243795465       0.356690655252628     
  0.350141090788676       0.111260622652747       7.219306941339677E-002
 -0.280738880705437       0.243922372050639       0.450559411870415     
  0.271802535157194       7.322315468705332E-002 -0.653589309053863     
  0.640180489414319       0.212217661650711      -0.164621069921455     
  0.521314386709559      -0.458555189079651        1.08307154257313     
  0.235262609622633      -0.823611995053047       0.168687413552716     
  0.161944436466094       4.548092001216760E-002 -0.355764743603716     
  0.383127541116620       0.306467192158879       0.148708751575730     
  5.074445113556890E-002  0.436171080933483       0.433226514577989     
 -0.778893774830127       0.382350949723352       9.472266325879204E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8051266502091        6.09524570580131        3.93532676054541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.6345794358813        7.74187048215804       -4.55868566229173     
**************************************************
     Configuration num.    561
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.079788194814899E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06530589724211       0.302629298472059       6.946821192710216E-002
  5.221710645822870E-002   8.06093936363854      -1.216541506475918E-003
 -3.652589007654667E-002 -4.175602655666515E-002   7.77082860073715     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02570859514209        1.32916643450971        7.75771969912504     
   3.00089297356285        1.13758686441689        7.75598119761511     
   7.12290923474170        5.33927025526750       0.114605452180580     
   6.66605852919132       0.894867804766988        3.89600700500103     
   2.98070082696854        5.21240500334136       0.114289042877751     
   2.58488494179883       0.750295239261152        3.88919965695935     
   6.59573739427682        5.01409333829853        3.97883111468005     
   2.66843877478343        4.68232204589417        3.89523029738320     
  0.817351620973963        2.95249637790384        1.97763732140967     
   4.91385599541598        3.08447482237892        1.92555592153807     
  0.819374555018231        6.94659807181205        1.90941893267597     
   4.88380569979838        7.06786978624343        1.93331292377475     
  0.783490861721305        2.96575449291052        5.78158418055247     
   4.81281828396113        3.06574671344622        5.87330641852007     
  0.828775352437206        6.86308420306705        5.80023386001843     
   4.83316374476025        7.04685338123379        5.87545096551644     
   1.12575664808890        2.55272778111332       1.134110328646467E-002
  0.575408235440160       0.828609766239632        2.21320664030249     
   7.04487397726628        3.37988208586378        1.72820284410489     
   4.50332953303669        3.38651533122615       5.954444532878916E-002
   5.21493807629433        1.16371010490398        1.55322425259518     
   2.69911597018653        2.71536236713289        2.29993471895190     
  0.378872726376754        7.03448240642933        7.72736289264545     
   1.07835954835927        5.03222014350025        1.58898840906002     
   6.89062233122535        6.86004416587467        2.29341471277739     
   5.18584032792896        6.60904182759471       7.325774672250762E-002
   4.52121641199499        5.01840661764575        2.35420471472831     
   2.84619926601241        7.32405764177211        1.61547490431110     
  0.516736565543756        3.39687900911605        3.87754268613529     
  0.493730393763754       0.627224369638379        5.42145443380279     
   6.92117625078943        3.40837996595234        6.15550337898054     
   5.23955533690648        2.75256904675385        3.87598643442662     
   5.04732392122439        1.15715407400401        6.31289705396097     
   2.63611651398369        2.59782099189203        5.53411960701831     
   1.16220504919649        6.66771792191357        3.83178190324995     
   1.15076936907536        5.05844257786070        6.12498508236504     
   6.70494761653019        6.79016526464558        5.60554271329936     
   4.56714607387309        7.44392426777485        3.90179180367897     
   4.49722794021863        4.85721791428730        5.44014089330142     
   3.00179936277516        7.23279148354651        6.21731049897301     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.559609124575     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.106359803401762      -4.394484117033350E-002  0.269488989446292     
  0.185623342397129      -0.302661368144633       0.387379114379643     
  0.274756994495348      -0.392529910678807      -0.330468084407277     
  0.405012270229639      -0.387964459766397      -0.186799824514271     
 -0.124943384865735       0.510310367988288      -0.528907735727349     
 -0.467123916294230      -6.576106866364038E-002 -0.293021795023709     
 -6.075000858382018E-002 -4.615596983757232E-002 -0.286126015161685     
 -0.130885254081498       0.597685346095388      -2.274861821405064E-002
  0.330891604002890      -0.629631133759642      -0.435474935839331     
 -0.237942027355919      -0.222760480537736       0.694354433317662     
  0.286858896658344       0.202681168123990       0.223367638840746     
 -0.239058590666470       0.458251730938763       0.553037143160454     
 -0.284548003061713      -0.577866665010116       0.767330218790528     
  0.171014882132547      -0.959828949205100      -9.736920871903439E-002
 -3.690478042031831E-002  0.268215398854271      -0.300972292943390     
  0.277418990915084      -0.112985679563622       0.247093122969730     
 -0.427447466672526       0.197374994629563      -0.673835613557369     
 -0.550599306841875      -0.520789089841839       0.251882449397196     
 -0.940121315920533       0.484704063751885      -0.453203940850799     
 -0.164136799825607       7.298078725323047E-002 -0.371621584939449     
 -0.201949834785725       0.114314994440219       0.317683439270232     
  0.368283181789505      -0.121856457682386       0.133116149527757     
 -6.921644267345141E-002  0.821557475768767       5.297496886933499E-002
  0.342128138859144       1.280126830102826E-002  3.750487766044474E-002
  -1.11532840654082       1.103266172403885E-002  0.193473192396707     
 -0.551718465563875       0.144027850276605      -0.556592648635575     
  0.316992031644326      -0.816149908186169      -0.295180906088909     
   1.09685971304947       2.871529893070823E-002 -0.185522534379918     
  8.752176039062308E-002 -0.291037484893188       0.333255128212080     
 -0.402668156353056        1.18912400523610       0.224772294411021     
  0.361229887666951       0.129413732455202       0.204100819818408     
 -0.166518055698818       5.576633423078615E-002  0.289490138544669     
  0.322487035739084       9.206331112510641E-002 -0.616051139787105     
  0.575901121833406       8.622460708460766E-002 -0.289965940905052     
  0.481961530900832      -0.269651442136464       0.448311737131366     
  0.182313762199227       -1.09376486440618       0.226453515031454     
  0.237893761099378       5.837053650894523E-002 -0.347527638096485     
  0.474398999989100       0.242383092918401       4.138239167080203E-002
  2.391408718399397E-002  0.682367033818422       0.317811071163372     
 -0.732502331894894       0.362590329748391       4.072594954809368E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0982313909620        6.19784446133030        2.33658249596971     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5746600930017        6.22604939127078       -5.51552609998637     
**************************************************
     Configuration num.    562
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.085007945787829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06586147286972       0.304183733104366       7.726171359525238E-002
  5.219121428151149E-002   8.06106971348448       4.514033688534577E-003
 -3.653558501152008E-002 -4.176710970786235E-002   7.77289118368382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03026946964326        1.33976348101528        7.77070375308241     
   3.00294795457824        1.13758717881207        7.76304600571393     
   7.12980882990104        5.33834827004927       0.125518715950962     
   6.66690314634779       0.890164114051663        3.90808600198497     
   2.97553838756246        5.21969415023337       0.111083582764315     
   2.58617050338378       0.757924296501799        3.89317068641834     
   6.59695190993382        5.01434311861223        3.99417261182249     
   2.66338487582974        4.69240208730735        3.90137853330907     
  0.816855606908465        2.96153614523363        1.98137677301255     
   4.91697873513420        3.08680891044741        1.92532814528399     
  0.824460322824458        6.95513894602434        1.91128064954622     
   4.87813701806957        7.07468541544398        1.95040612139486     
  0.772328927790112        2.95941866010282        5.79065329185548     
   4.80875006002356        3.07310163923651        5.87843906227783     
  0.821384779699881        6.87049629954189        5.80288353979644     
   4.83591317351077        7.04632655288970        5.88971958186369     
   1.08828905429480        2.51615534507269        7.76603137740947     
  0.576872682842837       0.866775197540208        2.23070363949488     
   7.02637598784838        3.37516167346119        1.71402164526875     
   4.50555319764116        3.38854966864059       6.749612244931705E-002
   5.20618139152931        1.15737094571631        1.57275408889350     
   2.68845079898070        2.70791686662186        2.29684144610007     
  0.372354190337472        7.07422633983646        7.74005332770519     
   1.08192837033138        5.03081042367833        1.59058220441402     
   6.90106806571316        6.84873789277488        2.31293109103203     
   5.18570924176312        6.61479979429000       8.361610962081044E-002
   4.52338286227337        5.01558158640826        2.34590323757261     
   2.84006840198753        7.30708689044543        1.59265679823247     
  0.501524936557270        3.36036496035415        3.90070036794134     
  0.477646164393467       0.613786808023050        5.43020962874501     
   6.91850212965743        3.41355760935389        6.15258308734940     
   5.22631454175463        2.77782503069990        3.89120972854843     
   5.05042007580633        1.16282095992711        6.30004896472060     
   2.64331740577595        2.61517286288913        5.54850344395203     
   1.17474602462047        6.63627925279477        3.87927346331666     
   1.15913667274907        5.06259659599688        6.13893181173351     
   6.70094374454387        6.78524952391531        5.60508356246248     
   4.55093235741950        7.45195361260520        3.91523118634771     
   4.48615221279093        4.86375298030731        5.47135464533105     
   2.99673642411302        7.24815081419397        6.24497384386875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.642576118946     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.913567106708427E-002 -1.833020285538818E-002  0.209515589263390     
  0.204782657620227      -0.220911398952270       0.281026195560104     
  0.166259357664549      -0.283328812298749      -0.360988689261283     
  0.252619084332729      -0.166676539001805      -0.135336448687231     
  4.239720100769235E-002  0.418184016967464      -0.600938697585018     
 -0.507731868563494       7.820856483220945E-002 -0.141324154581414     
 -9.384550395756372E-002 -0.162618933312839      -0.301392693332186     
 -1.327137617332853E-002  0.401526385667109       8.742312505193554E-002
  9.192667287377988E-002 -0.717758392363902      -0.501279838698089     
 -0.301117469894150      -0.183833355034873       0.824066170861526     
  0.239338751111685       0.231675611139017       0.426520589894337     
 -0.152659967344229       0.297686246532933       0.349562335518826     
  1.282554241495121E-002 -0.489573350854255       0.725040261261402     
  0.134975514607493       -1.03107795499999      -3.349777306754463E-002
  5.330552295434508E-002 -5.845556337078304E-002  3.882996978207670E-002
  2.511615675946437E-002 -4.077288642971551E-002  0.315292515419024     
 -0.484264701739744       0.185393315170144      -0.435021644988754     
 -0.499289837423319      -0.939905737981451       0.223027552650166     
 -0.556197420923952       0.542143295055895      -0.332802862694977     
 -0.162478394318013       1.218133103524626E-002 -0.402560527955634     
 -0.169705377348874       0.139037141949749       0.269895819005838     
  0.423762771934535      -4.407598650009174E-002  0.173598127733316     
 -7.947865022146097E-002  0.571410234004480      -2.690563825314182E-002
  0.224315073679423       3.307602812078878E-002  0.117884894410304     
  -1.13487686708499       0.123966916603614       0.214953298337344     
 -0.432454364650591       0.152842951075914      -0.447224010417726     
  0.264666110456130      -0.717182797693006      -0.164741406388505     
   1.03372528573427       0.126612459423317       7.835935421956738E-002
  0.135400350843847      -0.111452172695321       1.409862295854539E-002
 -0.394508501565505        1.43629170218739       7.307560869963216E-002
  0.298894558249648       0.155007852126922       0.334230119724139     
 -5.424037658850111E-002 -0.106060359021073       0.118587381462644     
  0.361483604241013       4.528860691923745E-002 -0.509171647064948     
  0.415207704459312      -4.811669696719766E-002 -0.383041914108264     
  0.414698328498105      -2.168194427958063E-002 -0.154298193315020     
  6.010029791091626E-002 -0.999153550876871       0.262467151222735     
  0.267498746714699       7.962645521728015E-002 -0.291861865672169     
  0.516424210339298       0.152443923280523      -4.909575497704838E-002
  8.429232381109259E-003  0.816715073273923       0.177848681075756     
 -0.554983712875175       0.335444923886836      -5.571344530810932E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.54793656551941        4.86489178169042        1.48671616335226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7055436057137        4.64296051727926       -6.05914837425849     
**************************************************
     Configuration num.    563
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.085007945787829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06813495738048       0.304437633580599       0.104916054494400     
  5.210017438594094E-002   8.06341514458785       2.728321454218802E-002
 -3.657628533389695E-002 -4.181363790302181E-002   7.78155011652633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04398515973261        1.37927148499054        7.81954283479694     
   3.01304820840325        1.13337667383668        7.79067982312799     
   7.15346064264419        5.32803472180902       0.158092285846933     
   6.67558203614568       0.868539338361835        3.94981801980435     
   2.96074113791358        5.25296718022447       8.809524643424979E-002
   2.58367461361477       0.791303595984502        3.90880137217711     
   6.59657895215532        5.00611682459164        4.05047037595586     
   2.64578930594534        4.73338832797004        3.92613544571954     
  0.818431765594739        2.96769350943019        1.97056489084517     
   4.91327155920191        3.07909510424476        1.96201808974056     
  0.848554625673186        6.99582232605250        1.94102659332511     
   4.85154142281023        7.09871077594187        2.01563575791360     
  0.737857422851975        2.91170602839974        5.85173853725375     
   4.79651638730701        3.06572144735497        5.88731205215398     
  0.796756587329248        6.89520779820149        5.82963475075746     
   4.83734776318282        7.04636123013152        5.95289742389259     
   1.02314037986913        2.53066957591518        7.68892857300051     
  0.508098816387987       0.905911330763533        2.32992396584375     
   6.93454753851252        3.43154163156015        1.62193743405849     
   4.45471758427930        3.33603285511374        7.83435979259056     
   5.14491864251727        1.12646549978721        1.67852954785637     
   2.70360714158742        2.67543396053122        2.31780224726648     
  0.342422193326465        7.26211751880740        7.76676380477028     
   1.12660985166989        5.00357394113715        1.61759688100654     
   6.86187957053501        6.83615579341043        2.41438645356406     
   5.13493615639474        6.65342189910264       0.118972302562412     
   4.56290621542544        4.96095814387610        2.30730585075796     
   2.88606934961474        7.28159849068139        1.54735041681767     
  0.464929105023231        3.23024763931177        3.95599929299531     
  0.366713707079197       0.722823664175768        5.45434531263705     
   6.92368497940145        3.44590008168120        6.20250171946089     
   5.18919696522757        2.86551582373824        3.94866271137034     
   5.12161956162594        1.18186759800004        6.19296760369002     
   2.70182522208808        2.65845347440205        5.56128019450415     
   1.26526224879128        6.53801849955707        4.00418106545207     
   1.16781485574889        4.99378461510867        6.23522903731206     
   6.71677320940498        6.79155458128859        5.58515517474549     
   4.55626810455629        7.49442033513998        3.93040224727441     
   4.45092457309980        4.96460185918586        5.60080430361223     
   2.93110923561414        7.34219814351085        6.32279154198603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.671420733554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.933573366207144       0.201450222805969      -0.120948478360853     
  0.314698386005272       0.245073942520796      -3.057279111516129E-002
 -0.361062049428910       0.131206170894837      -0.376350622625873     
 -0.506163067380257       0.337803055925595       0.147557513627421     
  0.795432352019052      -8.378644209686838E-002 -0.563847428844551     
 -0.313063991452291       0.485633051567373       0.360688748663495     
 -0.134852335791269      -0.477076073089380      -0.391656070958771     
  0.679973479708617      -0.718969444893031       0.357719962620257     
 -0.420862234732776      -0.644201133279992      -0.163646232491372     
 -0.598665079425771      -0.114210939430535       0.387422703982334     
 -0.193389218641048      -0.221183890930506       0.425705538089235     
  0.301611126733382      -0.224029863040484      -0.239758160132164     
  0.826925722842186      -4.742552070273873E-002 -0.787750345573902     
  8.509216775306444E-003  3.483681970671873E-002  0.103979362211338     
  2.369087707905081E-002  7.287135917342387E-002  0.819565735184000     
 -0.380471405619686       0.307305742893139      -4.137414911301269E-002
  0.112268462120201      -0.285474107962244        1.36846573976243     
  0.157954048896996       -1.15258758202488      -0.359923559097439     
  0.785317016376851       0.185575049195076       0.417532822620803     
 -0.198839380841579      -0.388003760783356       8.320140028498957E-002
  4.850081149283301E-002  0.474446906281443      -0.183212958294994     
 -6.360927241801044E-002  3.001461193995664E-002 -0.126382786818008     
  0.301330873829877      -0.758449228169895      -0.171046136067552     
 -0.269041954650379       0.477257588234421       0.225444139005102     
 -0.513446052221306       0.185828754503063      -7.452804656375811E-002
  0.240994405575590       0.163260344160403       9.150606825929092E-002
 -0.131488266253931       0.108282987105837       0.297705599078290     
  0.292982835692452       0.388006469776909       0.759551950741166     
  0.168791335959541       0.534452488241068      -0.746439118359825     
  0.375022177046041      -0.217096821466124      -2.367737876296228E-002
 -0.153180598919848       0.384674804052911       0.479064834322109     
  0.285204878453621      -0.330978199636025      -0.302818255772908     
  0.109943645061113      -0.361031725512201       0.153049891138483     
 -0.417347346595765      -0.442347188701564      -0.351672358219576     
 -0.226278039865027        1.06771882905880      -0.817365302902380     
 -0.466482367729187       0.614472896585464      -5.378261673646939E-002
  5.983360088082446E-002  0.100255882397607       0.209379041442240     
  8.015090443149800E-002 -0.197596301477588       8.681649811741689E-003
  6.719033375117191E-002  1.972547566060816E-002 -0.299970969395408     
  0.249570028169900       8.670344752261561E-002 -0.471853327414684     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.01809268185189       -6.65416386224586        5.99366360185076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.84994496634691      -0.255585476254534       -6.12259407793652     
**************************************************
     Configuration num.    564
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.085007945787829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06897874313199       0.303588345913289       0.110376248434511     
  5.207847465460422E-002   8.06328721750530       3.175664127961327E-002
 -3.658641293314123E-002 -4.182521567161551E-002   7.78370474815067     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04457870874976        1.38953614999618        7.83040015560191     
   3.01708876017389        1.13228245238483        7.79664890058513     
   7.15800878602611        5.32368589418382       0.162423638936331     
   6.67769150239874       0.863763530578522        3.95905475694792     
   2.96038937861976        5.26068062034378       7.919121523931250E-002
   2.58097914658718       0.800719620219512        3.91237526497610     
   6.59464622062016        5.00132113904696        4.06163086297601     
   2.64349960063877        4.74006834943630        3.93182527019941     
  0.817853925525981        2.96116807856505        1.96382637964992     
   4.90814232249113        3.07347246143628        1.97500175788463     
  0.853951004306040        7.00312647539922        1.95099143336610     
   4.84728915549224        7.10470713052023        2.02677257435845     
  0.737406837281309        2.89594237640837        5.86274108536990     
   4.79530679003714        3.05948332261035        5.88646813200441     
  0.790854283677559        6.90032639118809        5.84360165564241     
   4.83246594290438        7.04811189967021        5.96720013448911     
   1.00502877343617        2.52600292236144        7.69216789288494     
  0.485998600817438       0.882984774633066        2.35140515495084     
   6.92851759242425        3.45681131852516        1.60549309021337     
   4.44485619811062        3.32112753011090        7.82540259506937     
   5.13017883892591        1.12625103928015        1.70215270499846     
   2.71522627160050        2.66555943424199        2.32185528985067     
  0.343277940885028        7.28848521499850        7.76606043700838     
   1.13481417029300        4.99959383355981        1.62947009712151     
   6.84008265899962        6.84287451834168        2.43833352723202     
   5.12566917389990        6.66929611604390       0.124026715216453     
   4.56946081628075        4.94752348795268        2.30357596295144     
   2.89977587540227        7.29058676383632        1.55589812694023     
  0.461058071736828        3.21408820499299        3.95217371161732     
  0.342632609299601       0.759615543206582        5.45711243220900     
   6.92260684192538        3.46310934024583        6.23357144429037     
   5.18826215027276        2.87722768035843        3.95437753051868     
   5.14960420932838        1.17951821581844        6.16287729371796     
   2.70972441737986        2.65225274975245        5.55052259724818     
   1.28636360432471        6.54203422818114        4.00484479151853     
   1.15446438210233        4.98496030901535        6.26048784973765     
   6.72346572047454        6.79545765864443        5.58131830766115     
   4.57091273757745        7.50088121050239        3.92977340300678     
   4.44425491006337        4.99113699677394        5.62516301813906     
   2.91970348953773        7.36921578080746        6.32753292689093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.614094850367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12538778895962       0.157675841753680      -0.149843096244026     
  0.336667966940554       0.305510068856040       1.306748891409389E-002
 -0.444509151157619       0.293130968218892      -0.349132072081306     
 -0.695093739913597       0.300028281769656       0.163293810317108     
  0.887142056750317      -0.131330347128039      -0.388226149716447     
 -0.204948721121574       0.368854223497017       0.353857737250787     
 -0.122376988203208      -0.400096861943190      -0.441008533069082     
  0.749406363904609      -0.829549987451501       0.271834834550688     
 -0.372239209701483      -0.543258778917949      -2.945837379203667E-002
 -0.605998697664996      -8.186937825888127E-002  0.202676787633170     
 -0.300234470247470      -0.375612792168689       0.360126323091673     
  0.409088285118418      -0.281649834329154      -0.253101049513814     
  0.710308100246695       0.120946629472683       -1.10807422685342     
  3.504465907713683E-002  0.227208155942008       0.131585838182586     
 -4.185872466711616E-004  0.229584089598660       0.598169952878425     
 -0.201890170997744       0.414046641694872      -0.250205078969054     
  0.322833037524384      -0.334442672208753        1.50188048097426     
  0.351468491564278      -0.919715110397876      -0.535957733081169     
  0.794105466355041      -4.559732904969631E-002  0.593014110845105     
 -0.220417912061028      -0.405322480146829       0.198092723208520     
  0.124966807737003       0.531976719650490      -0.309972323545714     
 -0.244703088226137       5.351160943838170E-002 -0.196116837853404     
  0.374966788420816      -0.902129320210920      -3.371616722816801E-002
 -0.262560781559547       0.601146028525987       0.166567073683539     
 -0.300815892145880       0.106771718533786      -0.187006810775540     
  0.302221369671289       0.134708036071818       0.146834696136583     
 -0.229638872322437       0.261666758403123       0.331881219242893     
  0.121164756510549       0.348538327710775       0.720881941528319     
  0.182906566570338       0.590758817326096      -0.615591002423067     
  0.566068026700212      -0.548067341068238       9.187956030251757E-002
 -9.853140623534724E-002  0.347533442584306       0.331231552694699     
  0.305082896803907      -0.286029523150951      -0.235795127315213     
 -6.413879377192083E-004 -0.347750882780881       0.316372958174571     
 -0.538293100994522      -0.393901140407573      -0.230047537074681     
 -0.362488304911647        1.14369241069974      -0.576026689234679     
 -0.418940756744347       0.707214731036333      -0.185236140253472     
 -2.132676730376564E-002  6.957049083003936E-002  0.322077846289193     
 -0.139675440363534      -0.226173451196535       0.140127712654810     
  3.499405369455562E-002 -0.264620974395994      -0.383091581347132     
  0.306727102219901      -2.793036085060977E-002 -0.495916340374514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.81473138621521       -5.89437186168440        6.55467656852294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.00315940386498      -0.765921755494771       -6.06723387447406     
**************************************************
     Configuration num.    565
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.085007945787829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06964124058600       0.302210529921620       0.115163448173873     
  5.205929838256026E-002   8.06338099407575       3.599698564509496E-002
 -3.659595632804032E-002 -4.183612558373342E-002   7.78573509117181     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04231645036883        1.39958150514352        7.84006947265191     
   3.02248034538373        1.13141626802933        7.80244556570736     
   7.16150210591877        5.31929847581057       0.165379408795419     
   6.67836313904316       0.858683427678648        3.96791582970555     
   2.96155036146978        5.26851723501386       6.945714889870346E-002
   2.57747884364031       0.810694479527636        3.91623016576224     
   6.59199431357789        4.99568126043812        4.07123265194613     
   2.64240701826153        4.74540890120469        3.93805035725392     
  0.816326357786130        2.95266296372683        1.95730561465241     
   4.89998382293379        3.06699188841228        1.98797358854560     
  0.857968645205813        7.00852915534227        1.96195721834602     
   4.84456906883535        7.10917087350712        2.03579410748815     
  0.739513493854476        2.88057127468714        5.86905937608064     
   4.79414573845630        3.05255074908367        5.88480646560188     
  0.784871225061899        6.90604037029481        5.86020109886349     
   4.82692960466608        7.05067518976358        5.98018150994089     
  0.993079321122677        2.51714129260177        7.71082671086155     
  0.467650275085316       0.852171270073812        2.36570526719760     
   6.93340602089339        3.48164198976511        1.59810550921734     
   4.43063615349288        3.30172348671222        7.81828321245184     
   5.11821640658870        1.13235608340364        1.72131265939350     
   2.72488432091651        2.65465244005296        2.32236146219698     
  0.349979736980714        7.30053746499840        7.76544529553188     
   1.13887281649665        5.00211052527458        1.64153413621600     
   6.81632242392145        6.85041330717169        2.45825707323573     
   5.12170502936762        6.68602559801339       0.127990599407024     
   4.57206931063428        4.93773568725779        2.30604166984691     
   2.91270344926592        7.30509473004558        1.57639829150863     
  0.459980463799128        3.20706397458347        3.94375559329692     
  0.324971056815273       0.788795768485908        5.46298069466205     
   6.91794109282071        3.48512451018659        6.26775063284897     
   5.19221139568850        2.88475906647244        3.95816411308294     
   5.17690346642704        1.17238677995047        6.13783972821010     
   2.70933513451885        2.64049871780368        5.53584412257250     
   1.30140198228960        6.56295021324900        3.99710406879301     
   1.13313100348125        4.98632158811638        6.28331345244672     
   6.73188380360215        6.79769594968403        5.58102008661453     
   4.58217909256211        7.50341397363961        3.93086265666726     
   4.43839659140563        5.01150795715191        5.64551787220041     
   2.91123872994062        7.39339967131284        6.32246860313637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.636016630961     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21152496133217       4.511875280507267E-002 -0.139128476158729     
  0.330410190144824       0.311538181983520       0.100615407501526     
 -0.493734383362593       0.483590901131185      -0.293603188445329     
 -0.834988027169882       0.215395479394610       0.146889492490980     
  0.903602634202392      -0.143343163896337      -0.167647394764859     
 -0.102247093072067       0.161166855375187       0.276625421476017     
 -0.104529656730032      -0.267798527437195      -0.500525717507221     
  0.718617737198394      -0.796620492938450       0.132813586514688     
 -0.288278107212288      -0.408993060408016       9.282093392459366E-002
 -0.563371350346230      -9.599355535077486E-005  4.669917797783288E-002
 -0.372443013651221      -0.542522160492059       0.279870405081584     
  0.483453268959730      -0.300507035457792      -0.205180712917714     
  0.506448015914341       0.280964271903727       -1.15413336759712     
  6.861378763405748E-002  0.326770812889247       0.175072760553499     
 -6.145378056476991E-003  0.350651008273392       0.297164699334110     
  1.170637167800458E-002  0.503915807195792      -0.464896400753663     
  0.472832898662835      -0.312043951010849        1.31941633012861     
  0.483468822116301      -0.642037817060124      -0.656005374806473     
  0.686683229352421      -0.295631272977405       0.728489422680692     
 -0.229175893746669      -0.372485158249256       0.236283518662828     
  0.213126395184029       0.518910127655645      -0.414204348586896     
 -0.414246653143484       0.104344419350533      -0.224564199165401     
  0.375804639539000      -0.885201608186703       0.163216488484024     
 -0.188158852673877       0.697956910759985       0.100815099828997     
 -0.124249170248350       2.185762103372352E-002 -0.273297229837897     
  0.282144742196505       0.102193840869109       0.142270342332142     
 -0.321081661750038       0.336299803798925       0.325277277322760     
  2.580414259588564E-003  0.276300176192205       0.568077927235061     
  0.198289125768334       0.592898375368544      -0.447479825089076     
  0.675034534436385      -0.746103474610626       0.200576705622196     
  4.108165432631523E-002  0.212458750095184       0.132148567445804     
  0.290912408282723      -0.241213936073251      -0.110946750338221     
 -0.112670850625512      -0.251099785217673       0.455555371832301     
 -0.567279024602828      -0.265947739047563      -6.961687454315198E-002
 -0.423005818506047        1.04689655358580      -0.303772379269855     
 -0.263663003124130       0.672992794174966      -0.305840541268388     
 -0.121421223556762       4.376877646742126E-002  0.396612032686364     
 -0.306023838982629      -0.227064587405060       0.299058157043904     
 -2.605656426554162E-002 -0.504688124298434      -0.442223460076043     
  0.335070310788714      -0.140498812153237      -0.443976767459405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.97082968441829       -3.58740542106853        6.12407495986039     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.57799362679255       -1.00444443964629       -6.50071963385345     
**************************************************
     Configuration num.    566
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.085007945787829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07712061910247       0.291248479772600       0.118928421922546     
  5.206871281203045E-002   8.07130757012444       4.498337238267679E-002
 -3.665538945605923E-002 -4.190406893203952E-002   7.79837940045671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99168644978566        1.45611849200984        7.86290422622571     
   3.06528171605262        1.13586710047913        7.83949788997859     
   7.16585915986236        5.32682925628975       0.144948437467489     
   6.65843996819944       0.822305472751069        4.00260284453792     
   2.96489912129775        5.28177981805899        7.79426425243057     
   2.55383399004666       0.863620958880561        3.92604955033651     
   6.57374298252989        4.96488256886731        4.07141955198872     
   2.65329664001393        4.75518817051883        3.94864119869478     
  0.797285956426356        2.88890610529550        1.95579169985529     
   4.80659318789386        3.04760014993528        2.03155466904582     
  0.853608190843591        6.97341967358224        2.01577045938315     
   4.85566726723323        7.11417588618508        2.05405563734565     
  0.766829517432766        2.82661046052045        5.83319265886884     
   4.80219411794346        3.03071823082649        5.88273929089378     
  0.762839541825664        6.98938158583065        5.93384813384036     
   4.81473164698151        7.11435090814655        5.96762022626258     
   1.10929389302965        2.46058110182327       0.105762343863913     
  0.454934730163543       0.722929119209245        2.26271920120936     
   7.04982730696961        3.48313222225030        1.75014943814381     
   4.29850883817680        3.14337774113973        7.79262499530179     
   5.17731519725646        1.24010485521486        1.67460590286790     
   2.65807525731708        2.63250337629591        2.29332161775429     
  0.487889612318786        7.24223724375320       4.833253798531453E-002
   1.15949968188410        5.15805031446840        1.68647220244595     
   6.70889982499729        6.86341237035919        2.43770180546922     
   5.12729312338598        6.78548172635723       0.128909784673927     
   4.47783500367898        4.94215956981219        2.37536632612592     
   2.97416529935840        7.42282945446089        1.74765079794699     
  0.503365490582512        3.30679368883727        3.85802694027160     
  0.409458430319264       0.774950442164717        5.56500937881017     
   6.94441707904218        3.56466476034787        6.35602146918497     
   5.27547994896100        2.86958815271919        3.99794530721247     
   5.27101875663249        1.14526313636945        6.14084926733768     
   2.60760936158053        2.60456116359782        5.49809550210082     
   1.27323256161647        6.84730143854452        3.98411404408692     
   1.03758789952116        5.10431987523453        6.28635736019432     
   6.70377148475374        6.80570460405403        5.66422460791708     
   4.55392215041918        7.47789440157447        4.01590084831118     
   4.38064395828240        4.94690745123815        5.63555538886598     
   2.94778960076216        7.45643282047009        6.21299220728731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.705027917465     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.209861399392529      -0.956630702478954       0.575520614650229     
 -0.477131019729271      -0.640998554432831       0.349398565485278     
  4.891674498749203E-002   1.11645888399249       0.446601601959247     
  0.116313125858660      -0.196809008265958      -0.409719905540348     
 -0.136642558050067       5.449659491211055E-003  0.626428711296204     
 -0.137220315730853       -1.31032827407590      -0.439984336685474     
  0.242839136624939       0.370151531519040      -0.511235105627657     
 -0.601616700561570       0.522877650666867      -0.384820807534472     
  0.311056857747930       0.118876445232632       0.466916239396908     
 -7.630930461281618E-003  0.688399722877021      -0.125979177026834     
 -0.148004560120569       0.460579677279652      -0.105809040764544     
 -0.297655710805783       8.066641107390292E-002  0.332705105068804     
 -0.454350287328196       0.877277335809155       0.242387557377699     
 -5.822807446262936E-002  1.802349740442108E-002  0.382741027940182     
  0.398802679333309      -0.313061427619034      -0.267052157140518     
  0.374801951504595       5.567930643472765E-002 -0.277794145195562     
 -0.332549958275280       0.421608912683539       -1.23698593416909     
 -0.390270326781214       0.885099886424463       0.376460758819877     
  -1.20069217478105       0.173342602931767      -0.471122305248476     
  0.427152573932743       0.994328179234114       0.207036827745181     
  9.868898781709246E-002 -0.547033635475430       0.198780564551689     
  0.812315218972918       0.207941719681039       0.322422813279721     
 -0.438441378736154       0.227678439146088      -9.862417418291961E-002
  0.359541751363361       -1.04146934876711      -0.246659454120264     
  0.490931276690982      -0.339803376446062       0.198943949369714     
 -0.132471703678653      -0.356574113809695      -0.327437673212806     
  3.230726514164247E-002 -0.182993506448277      -0.216854486438371     
  0.116139644662890      -6.602647422981879E-002 -0.420408193437063     
  3.263330023055706E-002  9.633916230621782E-002  0.770902299900082     
 -0.435008522399775       0.599854843947378      -0.134922530261473     
  0.237109567197781      -0.642998644550541      -0.382096352343877     
 -0.178602815895879      -0.252132827324613      -5.551965949608659E-002
 -0.340961704915987       0.458218484220877       0.215853877781266     
  0.574065018151961       0.431673338978641       0.315969293488381     
 -0.208336048951087      -0.879063533809931       0.280670024616123     
  0.618272487976241      -0.523086227489504      -0.290328943721749     
  0.126792945601457      -0.144397528597490      -0.167747102281398     
  0.243283207604948       0.100686118457651      -0.200059628710747     
  0.145202369343149      -0.242116344468735       1.408695554751402E-002
 -3.550954492420710E-002 -0.305847436782750       0.451386937761414     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.39227904574784        16.8645401515338       -1.95398743315056     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.02643135528925        2.22904710270515       -5.73757337558191     
**************************************************
     Configuration num.    567
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.090111395552217E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07893957132224       0.291222592986946       0.118796972843066     
  5.209413037425748E-002   8.07533799372232       4.513080408003004E-002
 -3.666412160240643E-002 -4.191405143304894E-002   7.80023715155918     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98203509983870        1.46241985193207        7.86715468043447     
   3.07163455099745        1.13583715256252        7.84813942125433     
   7.16577861146091        5.33740890520316       0.142370682532759     
   6.65414077099779       0.817809721246721        4.00733784877476     
   2.97239550352341        5.29230871374586        7.78660948728253     
   2.55037163306555       0.866143969676652        3.92495698325550     
   6.57213820036661        4.96549896188461        4.06657704591040     
   2.65383903178383        4.75833080873822        3.94697835430521     
  0.797687535694813        2.88321516859919        1.96513512336154     
   4.78806259191910        3.05606915822248        2.03589306241339     
  0.848902651140265        6.96328554507895        2.02104779380326     
   4.85616053169193        7.11552750062639        2.05951306994830     
  0.768797011814488        2.82972745435230        5.82678555432519     
   4.80327482532896        3.03029930955320        5.88541142928964     
  0.764088342558681        7.00679013515043        5.93819291120101     
   4.82081417610611        7.13247332354345        5.95425613740430     
   1.13062168648962        2.45332627115302       9.267827548656712E-002
  0.445781947836379       0.755768641797686        2.24302317249984     
   7.03594879687336        3.47432918009700        1.78073022755342     
   4.28911400686697        3.14747723203021        7.79412258267689     
   5.20392663973299        1.24546250823294        1.65961337898906     
   2.65363266328416        2.65064913261168        2.29244352306283     
  0.492390512659539        7.22747909976908       7.392614717483995E-002
   1.17891283546296        5.16391019678955        1.68038889783217     
   6.71134369020623        6.85610897151583        2.43190005131383     
   5.12039822400483        6.79170805778502       0.121336689013476     
   4.45085307083105        4.94036762082272        2.38108262312578     
   2.98772799887315        7.43948231586587        1.75755542733578     
  0.513151673846949        3.33529656645955        3.85598477300430     
  0.424991853040959       0.770128041276729        5.58523415498028     
   6.96525903741959        3.54972836141658        6.34096034140951     
   5.28624284070393        2.85542834337304        4.00729147651029     
   5.26775517709994        1.16529273260759        6.16102534356589     
   2.60429379304373        2.62353653638288        5.51511335051633     
   1.25768241539882        6.86849862400046        4.00095550511461     
   1.05201362646814        5.11141858969367        6.26558187470407     
   6.68815053411381        6.80526842684139        5.67788796628800     
   4.54959215841976        7.47633669961841        4.03238225561207     
   4.37431808768136        4.91031634293725        5.62313346678148     
   2.96327282294753        7.45046082966441        6.21018385696532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.678598262930     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.467567778270115      -0.891197804257624       0.627121812723914     
 -0.521940274253523      -0.640040009168483       0.193940432239881     
  0.138497225483370       0.939976251422630       0.348926185840888     
  0.268870227076035      -9.238762052993124E-002 -0.461406681101493     
 -0.216886980711733      -7.428750557859465E-002  0.529614526513813     
 -0.165783550667065       -1.19323660226184      -0.304541039965348     
  0.257479459679795       0.239984067805850      -0.414496138016495     
 -0.765384418195225       0.542299259798223      -0.209254184908059     
  8.893895897855741E-002  0.154546887820658       0.137169699541982     
  0.222621208561280       0.435849730349633      -0.157360330763292     
 -0.164900659082644        1.05267565807718      -4.037756639549406E-002
 -0.267254474025036       9.809424955225771E-002  0.221193597882275     
 -0.382406863913227       0.887856263854639       0.392707196627674     
 -0.123466837766665       4.294610014918301E-003  0.404510754435889     
  0.476416420827631      -0.698937961355937      -6.883837391056763E-002
  0.205683132025635      -0.110188203031390       0.114627047805600     
 -0.579714710948324       0.551091474625813      -0.959342725401753     
 -0.307517584080387       0.294143570563331       0.531163535290948     
 -0.993997590103435       0.368103004063800      -0.664102393765660     
  0.505343095482619        1.05391545243331       0.287282518146231     
 -0.140351849107927      -0.455150866116652       0.391014830027149     
  0.968107738983706       4.350331121088784E-002  0.421405104028780     
 -0.474453575232333       0.240276241057395      -0.363234079722450     
  0.264350929697642       -1.11234538600399      -0.185930082373563     
  0.432336234435521      -0.343500331557629       0.249956968904682     
 -7.004734118344165E-002 -0.396061873564747      -0.238183391631660     
  0.215234855562722      -0.104259020074589      -0.276093078447042     
  2.599249778213837E-003 -6.264717900975739E-002 -0.331302692226548     
  2.318953617945693E-002  8.527404852357246E-003  0.792187529765433     
 -0.559060767829252       0.803659752100640      -0.282619604513399     
  5.027938815354325E-002 -0.424873844807184      -0.187550117535066     
 -0.241933621299677      -0.228844459103111      -0.217694760124549     
 -0.288245262745570       0.208996359826366       8.810160271558200E-002
  0.689370736247727       0.186433927718147       3.862036871319584E-002
 -0.197414284940717      -0.840003731021416      -2.244922341760821E-002
  0.469392570677978      -0.415169845423877      -0.164437941427276     
  0.387114825293358      -0.131846426827638      -0.260901340745921     
  0.305353509658417       0.167155056560038      -0.473130537261065     
  0.242647107289886       0.107485712283157       5.411534034592776E-002
 -0.207716303097340      -0.197821667564209       0.467797857064930     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.64747261503256        15.4732533726627       -4.29450341617511     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.44438868475343        1.03920685216048       -6.16195240387435     
**************************************************
     Configuration num.    568
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.090111395552217E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08070743008190       0.291644280687264       0.118176017471516     
  5.212570987624259E-002   8.08033256423885       4.529600992106649E-002
 -3.667174946362610E-002 -4.192277152652273E-002   7.80185996764937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97296388736143        1.46770003388958        7.87075702471275     
   3.11383508097967        1.17676655775023       5.443552255707687E-002
   7.16675031435651        5.35062618622626       0.140096166143206     
   6.65046853979045       0.813356326364246        4.01053120132520     
   2.97962112205434        5.30314561750889        7.77924333747420     
   2.54639614428428       0.866783354098391        3.92308783548137     
   6.57133767707421        4.96739038210003        4.06064844862916     
   2.65313660314052        4.76282617622842        3.94455957885019     
  0.798304338182857        2.88008079931168        1.97496342459065     
   4.76929629016917        3.06790769535209        2.03969790767484     
  0.842949037266633        6.95788578147177        2.02640715838667     
   4.85657449385026        7.11814973824554        2.06557750051322     
  0.770109302355750        2.83749166904706        5.82255978159798     
   4.80396307749840        3.03002158340525        5.88870114112324     
  0.767901948203797        7.02159990690515        5.94105090573467     
   4.82819171179949        7.15124644227910        5.94143511504546     
   1.14449425647082        2.45407472391971       6.718487855786209E-002
  0.431722125976978       0.793756369222390        2.23067385287165     
   7.00875049157847        3.47154728317186        1.80212245452127     
   4.28738691167278        3.16844219401328        7.79952936047764     
   5.22901623292935        1.24648925565745        1.65086750227809     
   2.65992489182181        2.67092098924849        2.29684157190340     
  0.490288140343237        7.21540219770158       9.656828390094671E-002
   1.20100753905109        5.15280259007518        1.67314143349016     
   6.72145655148677        6.84371753021234        2.42919328299907     
   5.07587519923785        6.75184097858352        7.91277281427314     
   4.42766563342823        4.93947139263306        2.38416044481620     
   2.99959787657593        7.45660897029249        1.76443336974109     
  0.521520499196953        3.36499347455290        3.86321251807840     
  0.433424459873467       0.776287260153856        5.60236531685343     
   6.98556547324484        3.53058974382159        6.32379610442583     
   5.29340941377802        2.83670689828582        4.01311318758410     
   5.26082440138102        1.19017876515673        6.18098448572325     
   2.61158381222814        2.64462608172466        5.53408519043604     
   1.24087546409911        6.87928834061504        4.01860985378672     
   1.07282108628348        5.11205649448245        6.24432301596214     
   6.67885033610126        6.80342114370286        5.68798588201505     
   4.55106244994351        7.47582681052638        4.04133317351089     
   4.37155722497456        4.87849573113504        5.61088634388038     
   2.97656099135402        7.44217392752967        6.21300678723172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.674745243872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.667483403855450      -0.767674087702134       0.630457310546634     
 -0.508311023455320      -0.485978301881354       3.259806118403023E-002
  0.183894484530631       0.716264581981604       0.230717246611780     
  0.365655381691124       4.689406118984331E-002 -0.477412625110958     
 -0.257922704934834      -0.195289312511667       0.430507341942693     
 -0.163333992893285       -1.02236337084915      -0.117031283702177     
  0.230580000298955       7.005713334260461E-002 -0.309863575441771     
 -0.868553387823832       0.522794256309008      -7.088655837070744E-003
 -0.180317626471348       0.282962118101875      -0.175149822806220     
  0.502866780268321       0.136876709638514      -0.202150295933574     
 -0.137835133071390        1.22081293393973      -2.017401455848255E-002
 -0.139281257707009       8.410278963447174E-002  7.145049411047580E-002
 -0.175386379061823       0.867063810627525       0.514165746752642     
 -0.194461835455134       7.531690389319187E-002  0.383697360016139     
  0.493435723532904      -0.954196692390109       0.105176924387194     
  5.837303627149295E-002 -0.273737331226368       0.495018885386811     
 -0.718320890940637       0.601312396900919      -0.527270677909890     
 -0.167110370290117      -0.249082691438447       0.640140462847734     
 -0.551985234610981       0.493887027102824      -0.749638569209322     
  0.517026607164827       0.933451622778956       0.359192831514699     
 -0.400222881899721      -0.336947988223198       0.521554494959475     
  0.871311289100627      -0.155447775590492       0.448063844975101     
 -0.462246640557321       0.240877744102093      -0.569908887157910     
  0.104254004788108      -0.846336475171669      -8.799345686673665E-002
  0.283412627545208      -0.298912530318593       0.244469499790929     
  1.405275934250186E-002 -0.381028215725871      -0.101261183748629     
  0.375988864049468       2.064087150907217E-002 -0.306360192101157     
 -0.130548433265252      -4.364870425437910E-002 -0.224782069236669     
  3.141313857717571E-002 -0.101866879664360       0.646369088263135     
 -0.587231112842650       0.734879159647135      -0.410366272907006     
 -0.173896043709886      -0.165065997022834       3.239547813101638E-003
 -0.291483718429106      -0.170400334986300      -0.327676350904816     
 -0.236232975651293      -0.176849768611784       8.762923881703881E-003
  0.662698484062604      -8.319219709183676E-002 -0.238645927247864     
 -0.163322183605784      -0.705224330503773      -0.356850590600200     
  0.285649248002500      -0.209543588800683      -4.029925319184522E-002
  0.588287593718394      -8.406228296267193E-002 -0.317944546257496     
  0.303543208024513       0.237719151703466      -0.664613730812295     
  0.330542975505774       0.464346439041379       4.543901215334670E-002
 -0.359473664743552      -5.760740001836639E-002  0.429684398605776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.2338541517657        11.7904347883357       -6.88183098667453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.41794997809260      -0.629218819913846       -6.82144739363859     
**************************************************
     Configuration num.    569
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.090111395552217E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09549157865801       0.348944240476211       0.101076888105379     
  5.254573245334879E-002   8.14104851105058       3.956040760709739E-002
 -3.658702431253728E-002 -4.182591459431936E-002   7.78383481820318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99100969396373        1.58282771481321       0.118785198738086     
   3.12208905329584        1.22165663445537       9.656663025745586E-002
   7.13074149268801        5.50478134438350        7.88227336451254     
   6.64284539036434       0.836430596531593        3.97849807440901     
   3.05696777115427        5.41968664156946        7.70562177232775     
   2.50530188305887       0.836502484783949        3.89225012447650     
   6.56455856695151        5.00896404105511        3.96771150526187     
   2.58569179204011        4.85471055993343        3.88993488291218     
  0.764577652863549        3.04285386260273        1.96698353955453     
   4.80891441964076        3.17715105108665        2.02641729509733     
  0.794868474448766        7.03030342183778        1.98256542088631     
   4.86111158213768        7.19371017948747        2.02923588709143     
  0.819070690981965        3.04633974765907        5.89686873781405     
   4.79520342922559        3.15703544540896        5.91281442729487     
  0.839433413148534        7.06878305089104        5.88267798890781     
   4.89345030932187        7.22239151658477        5.92705840634271     
   1.01374490886317        2.65027639201282       7.204961099310030E-002
  0.391477305811302       0.828883827759876        2.33374241661270     
   6.99097558688512        3.70287874832409        1.64094371992570     
   4.51099666962109        3.46616312188703        7.82573773737696     
   5.10058188769848        1.28141895628961        1.67605866386998     
   2.66150593244716        2.62126215250444        2.33392794564844     
  0.296893309871953        7.34177136465224       8.290969766752777E-002
   1.20533010157258        5.15207123032832        1.63514144493768     
   6.71926056538529        6.86270365140592        2.36671860592866     
   5.14114049642424        6.81382735956124       0.105480650184354     
   4.49079873960013        5.11523597289126        2.36247576669198     
   2.92327405682758        7.56098297374692        1.67723212224747     
  0.538830770858605        3.39166581917136        3.92567201600009     
  0.348001064424169       0.711052135650837        5.49351080130907     
   6.92103958646772        3.61495678526581        6.25444280383033     
   5.16749575533319        2.85834974354961        3.97887102660185     
   5.04410984747239        1.17771575790239        6.39063371997698     
   2.67394837716865        2.67996718301068        5.51366921639382     
   1.20160540519991        6.76255521500456        3.87125656335785     
   1.27429179667224        5.21599662878810        6.14977221976552     
   6.76856660370205        6.93672899415454        5.57444446901746     
   4.62824910592287        7.69821820287175        4.01161191702730     
   4.56749590697794        5.14518236380344        5.48252116128938     
   2.94087797756360        7.53749843405782        6.24748247911951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.758964394649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329110226219612      -2.788279131891742E-002 -0.204999086377157     
 -0.478622044930218       0.461953303821425      -0.237828252167135     
 -5.819224339193766E-002 -0.324384881300051      -5.586623821734673E-002
  0.228285316435483       0.446464551740777      -2.875109452148417E-002
 -0.234761106437398      -0.290575024908642       0.975648945473005     
 -8.742061912827327E-002  8.313238788425396E-002  0.151857174999517     
  4.146557156215623E-002  0.238848203854261       0.202886769377827     
  0.352433997730041      -0.259146819711622      -7.272212865385554E-002
  0.457466110052079      -0.453874787318687       7.926291499665825E-003
 -0.172237424473095       0.243872569121732      -3.715713160779225E-002
  5.611121670344538E-002  0.574850571368022      -0.188167110872061     
 -0.492009646040974       0.246865107258274       0.387347032898586     
 -0.774876432843549      -0.458887030713732      -0.185527896977972     
  0.142335367273549      -0.193966152385876      -0.192079976058311     
 -0.328342989656164      -0.111570084024816      -4.562202691837230E-002
 -0.472465282744718       0.252782256494304      -0.126323434765676     
  0.392965511668972      -0.231410852764453      -0.762824869740837     
 -0.302666169962525      -0.418626542731131      -0.182702494330039     
 -0.217768823317029      -0.275803666033506       0.669430839321927     
 -0.493544521995957      -4.959482628816061E-002  0.196027934039516     
  0.463561633099045       2.740730098107168E-002 -7.668922120036753E-003
 -2.277465871069920E-002  0.611955681321902      -0.280077374013575     
  0.337289737795298      -0.108504768837886      -0.352674152917163     
  8.697979352189175E-002  0.240665578685392      -0.201700119066701     
  0.241885844293051       0.307540105832466       0.139519217854397     
 -8.860125081425285E-002  0.107567184146271      -0.357972090614519     
 -0.176583609590035      -0.691882732846870       1.643397944491902E-002
  0.576625340229588      -0.372040094957082       4.367955022986120E-002
 -0.154959286529370       0.128062493814766       1.308865434764541E-002
  7.311492913324935E-002  0.795845899522011       9.971885385636141E-002
  0.807204518973326      -3.689215451455794E-002 -2.290016774234382E-002
  0.333879637397117       2.249141397925316E-002 -3.534862489930488E-002
  0.607095066100919       0.694507013480928      -0.506549052645184     
  3.210721000376867E-003  0.322951931956022       0.382642473648573     
  2.921180745297810E-002  0.245140689746197       0.493552393808712     
 -0.325983824683177      -0.422630956896891       0.188251235520954     
  5.702391283381341E-002 -9.187671594612698E-002  0.106457108623619     
 -0.205890834907507      -0.144998521860541      -0.391847509556565     
 -0.603904143461072      -0.757484578213957       0.405598771379331     
  9.902373516578644E-002 -0.351964934423633       7.070984466596223E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.60055700440967       -12.8957504404363       -11.3448006060023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.19775346037023      -0.778839301031737       -5.85579226544822     
**************************************************
     Configuration num.    570
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.090111395552217E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09480995187368       0.358372869825083       9.807346716345849E-002
  5.257784439629976E-002   8.14597379136943       3.951529885644148E-002
 -3.657176283826422E-002 -4.180846783193771E-002   7.78058796232884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99199080660878        1.59205964654629       0.122033159722157     
   3.11736361354037        1.23208286759421       9.889235920841200E-002
   7.12632260667012        5.52170440092942        7.87360879404304     
   6.64356092451500       0.846002671148074        3.97213447837532     
   3.06237956232574        5.42809741333237        7.70604712989061     
   2.50095648050869       0.832873372909376        3.88930890622105     
   6.56267229987214        5.01625098256726        3.95932878763207     
   2.58060342823935        4.86336948564268        3.88312922625879     
  0.765822167792585        3.06355325658845        1.95925921038311     
   4.82652765536740        3.18376835517775        2.02512688392723     
  0.792653365036607        7.03885127098743        1.97108189591104     
   4.85354227238374        7.20499855066837        2.02172439495174     
  0.816955192386536        3.05890375716671        5.90513795553321     
   4.79715843663670        3.17129444052569        5.90829430985316     
  0.833992619485238        7.07782238608194        5.86417137608055     
   4.89371109724169        7.22184439657911        5.93213337197103     
   1.02442303519606        2.64641302315715       8.987344283890734E-002
  0.384302447959561       0.819822796875585        2.31707494829990     
   7.01964312308560        3.70178060092658        1.65734087729961     
   4.50908234419146        3.46629024916032        7.81631360938450     
   5.09912034007149        1.30819271621881        1.65421854593627     
   2.62304619784553        2.63580603443373        2.30103599768122     
  0.286589142844108        7.37284580705042       8.515329471615957E-002
   1.19435803762742        5.20076183372590        1.63037505372284     
   6.70889774478288        6.89777186190225        2.35122376925257     
   5.14626919232687        6.83941443083194       0.105863286879134     
   4.49364886346522        5.10733905696662        2.37677905101909     
   2.93722133628967        7.54365102857286        1.65724553215533     
  0.528457056096844        3.37637609985750        3.90641100012562     
  0.355419387303241       0.702049549231865        5.49419764282139     
   6.93737972052028        3.64293747383199        6.25090484563267     
   5.16149652755762        2.89460894012636        3.97420096876314     
   5.04873529234668        1.19916147015798        6.39625222682387     
   2.65243328500930        2.70370453799545        5.53361465451607     
   1.21978456062900        6.74734010204077        3.88159749987783     
   1.27546762264141        5.21117138231949        6.15998031220653     
   6.75984650286026        6.96275280204090        5.55867225458495     
   4.62201413256581        7.71527164863329        4.01657621828812     
   4.55286079703959        5.16150055978727        5.48938640508867     
   2.94765532927451        7.54270327632485        6.23416828550357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.751290709610     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.368096082227773      -1.129807559248235E-002 -0.212203326810243     
 -0.482370364634191       0.471641309668399      -0.328911048178179     
  5.391427129842979E-002 -0.269572385147961      -3.955028311944176E-003
  0.156611348342808       0.450572188913635      -3.987010822396600E-002
 -0.312641194933364      -0.298485651910206       0.865709574464479     
 -0.134148005603509       0.271994918927675       0.144145928543514     
  8.703888509584549E-002  0.317118771107066       0.206062372199837     
  0.416383851359398      -0.433160909992365       2.497737411288401E-002
  0.535023848078136      -0.604729508886346       0.116252781668627     
 -0.377834520125013       0.376688736469977      -0.140292632459491     
  9.910101840783109E-003  0.829188724358890      -1.572753730438802E-002
 -0.372393873727299       0.232670612294652       0.498613214094291     
 -0.774283049035003      -0.404621575505832      -0.235985239406531     
  7.429349054925767E-002 -0.219343026378676      -0.104528335813292     
 -0.201564716163227      -0.500053892463727       0.290174284616329     
 -0.582378634383244       0.505847989773293      -0.320288742015619     
  0.292975066515777      -0.160560260445985       -1.06737890160782     
 -0.252518251794855      -0.481934737504178       5.865366248630226E-003
 -0.734950105553672      -1.904386739591331E-002  0.434445931185652     
 -0.418351761403361       9.029186293685387E-002  0.335979592384000     
  0.421346612821215      -0.133483483999848       0.206632702794163     
  0.486834458555700       0.434369205040775       2.267925754035566E-002
  0.370509628564622      -0.310989464976008      -0.538744148379627     
  0.118935582594503      -0.225750072221401      -0.287166585021203     
  0.308149339058126       0.173216680570441       0.269377088249183     
 -6.851883939116828E-002 -4.275619957967347E-003 -0.362338205162335     
 -0.106097200002018      -0.532820953012636      -0.120868060887644     
  0.409932774461150      -0.231828260685721       0.148886903301880     
 -0.123983739017380       0.236357146921855       0.246670459010949     
  1.685249014281086E-002   1.01180387483240      -7.889081143267815E-002
  0.654692358574055      -3.270528596605492E-002 -6.694493846160125E-003
  0.347424416568115      -0.192647821771943      -3.011123786931577E-002
  0.560019447079815       0.639312652999258      -0.640424814050942     
  0.251322452659906       0.128030046549689       0.182343760625468     
 -0.125402785647839       0.520266560584626       0.286474508556892     
 -0.424368620456253      -0.226489049445004       0.145414573126717     
  0.194259848036968      -0.199212067748503       0.141716042879179     
 -0.193452821689469      -0.103803073192600      -0.522765321282581     
 -0.481011278783161      -0.806709423193243       0.387588262066681     
  4.510575778125158E-002 -0.306245553323367       8.621973195208246E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.10744816621764       -9.94741562111672       -9.85938748406719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.03895579387043       1.677277397988178E-002  -5.21882010984924     
**************************************************
     Configuration num.    571
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.090111395552217E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09359222637233       0.367719720062011       9.425078390991604E-002
  5.259968439879135E-002   8.14988910209805       4.026972101063809E-002
 -3.655932596491214E-002 -4.179425012463467E-002   7.77794203608408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99367185499987        1.60106570593803       0.124257766173336     
   3.11160166866059        1.24330155096100       9.992640572228795E-002
   7.12203806061756        5.53763271761735        7.86511805207191     
   6.64426664424964       0.856367647056155        3.96515021193983     
   3.06730825877548        5.43538464116353        7.70894335983384     
   2.49649532647122       0.829068290343997        3.88686794092234     
   6.56108040397821        5.02353568291004        3.95106812991645     
   2.57669769459911        4.87083502688176        3.87652455118628     
  0.768257807165511        3.08116919100589        1.95230510740909     
   4.84180786955052        3.19116810009741        2.02215014358803     
  0.789685293955923        7.04975695280769        1.96132484370906     
   4.84468688699058        7.21624547578197        2.01657590861491     
  0.811592900559185        3.07031861870784        5.91402561094959     
   4.79870252211132        3.18342779916904        5.90438261458659     
  0.826386772785170        7.08341343744172        5.84770743510737     
   4.89047078440561        7.22154974455564        5.93614542606446     
   1.04054225995613        2.63596973241362       9.202576684548941E-002
  0.373701120260754       0.803957574971902        2.29896552026382     
   7.03723185549890        3.70012818231019        1.68006380026071     
   4.50302121060226        3.46833163145968        7.81166431833662     
   5.10366697125132        1.33179602717236        1.63685372648349     
   2.59282441732430        2.65987374099533        2.26881399085484     
  0.280980232298863        7.39818978386148       8.205721268471607E-002
   1.18556359944090        5.24456619374545        1.62156857879322     
   6.70254950469254        6.93390896679924        2.33997410928234     
   5.14882276592156        6.86472357754863       0.101457071174276     
   4.49517287399843        5.09048297423760        2.38809890941953     
   2.95784875552711        7.52004446107455        1.63879805052187     
  0.515030676761778        3.36347464122865        3.89000150777624     
  0.361102000731136       0.708562700185741        5.49259728319664     
   6.96308771065834        3.66981131576034        6.24871096030828     
   5.16148127471543        2.92714115265267        3.97084051258704     
   5.06176400272083        1.22751859689604        6.39130054129565     
   2.63458556794962        2.72727471244608        5.55549040931188     
   1.23591668319506        6.73924544975799        3.89467577973032     
   1.26896099020362        5.20334616123659        6.17295990124194     
   6.75108329230757        6.98648441088410        5.54544720714502     
   4.61284741767261        7.72962914425226        4.01483376797230     
   4.52955201010467        5.16769287246730        5.50227000944459     
   2.95526809085219        7.54285054620112        6.22268386007139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.718360740808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.405218281469266       2.589965297744392E-004 -0.251251035278916     
 -0.414511166911990       0.463452805950058      -0.445409916835143     
  0.138541074701020      -0.210689433821353       4.941184059878320E-002
  7.527346268053318E-002  0.462758095824087      -2.936536883128620E-002
 -0.409279622459954      -0.338100522011476       0.740401884657498     
 -0.174451451359713       0.456294086082356       0.189889928092141     
  0.119275765462532       0.371311144237077       0.230522738266701     
  0.464026269417737      -0.599179906918497       0.145316758350833     
  0.521369111481801      -0.687029147805460       0.119090661442731     
 -0.497533005249600       0.428903999842005      -0.197392693084617     
 -4.613632391540926E-002  0.994838634256749       9.159429772989644E-002
 -0.121579380091160       0.191066515284060       0.548672849609897     
 -0.644671264112662      -0.401157821883996      -0.328651392274049     
 -3.888831131841301E-004 -0.220960507905597      -1.969893109142612E-002
 -0.131157522245334      -0.656862247169385       0.580836679299656     
 -0.627282514881391       0.707753958088415      -0.525034910812306     
  0.123043982611084      -7.786528979821232E-002  -1.08182827155879     
 -0.141735509561071      -0.403464361384548       0.165347336414779     
  -1.12806998374640       0.187340899243729       0.152322194158013     
 -0.319555107193141       0.168410094679757       0.400512901081005     
  0.329333926629896      -0.275742032686243       0.353436112509625     
  0.972213540507280       0.197601450168574       0.319267459808238     
  0.400808056942941      -0.468787379829950      -0.657588806797923     
  0.138690503247833      -0.692088534973235      -0.330713024368921     
  0.318206173623731       3.013446716023857E-002  0.354625888364364     
 -1.936777648248004E-002 -9.799445801987003E-002 -0.282058068714848     
 -4.759417775017728E-002 -0.254869796277346      -0.224925736653655     
  0.117710712363560      -3.515016514579099E-002  0.231327236206060     
 -4.650011379049302E-002  0.328850586494184       0.408542902133908     
  2.644081997326950E-002  0.960324689766405      -0.204165588950915     
  0.347933753135002       2.884165322408809E-004  3.653953314455943E-002
  0.337165371394058      -0.374191627857384      -2.340933642700259E-002
  0.453392701238545       0.547908001492619      -0.699884715257886     
  0.470409992024165      -6.231203286455201E-002 -3.289187155239423E-002
 -0.248025758558962       0.736995682220528       7.242385523638503E-002
 -0.488354524207453      -9.228155004991479E-003  8.116886089066662E-002
  0.287029295637684      -0.296611661576755       0.166083345650467     
 -0.187427743815982      -9.454121061369260E-002 -0.569965712114397     
 -0.317009609643583      -0.799798087203990       0.317608564381200     
 -2.506683806957540E-002 -0.209740777743542       0.152071192311826     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.76730220127390       -7.60000191080364       -9.02663417018960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.981023640740115       0.904804873231237       -4.36712200076678     
**************************************************
     Configuration num.    572
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.093056236151277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09300985837640       0.376992588741671       8.994592976983198E-002
  5.261936035018254E-002   8.15377698495147       4.144989896350369E-002
 -3.654750336152407E-002 -4.178073464452049E-002   7.77542679485809     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99727838953946        1.61048878007510       0.125581733649556     
   3.10559280446049        1.25557819547965       9.989435296295643E-002
   7.11834118428382        5.55277084562926        7.85601984756003     
   6.64568938509289       0.866740835173505        3.95759289006607     
   3.07175398531930        5.44216227626882        7.71321371166421     
   2.49207235371733       0.826271234948590        3.88499206680556     
   6.56036511732538        5.03173415196409        3.94284415951739     
   2.57408828941681        4.87781539654696        3.87015155164410     
  0.772219773854961        3.09626450100611        1.94625424499090     
   4.85663977641631        3.20028160462166        2.01876419665192     
  0.786494636982343        7.06387350860944        1.95273617579123     
   4.83595463339952        7.22646623299918        2.01324559822324     
  0.803117423744415        3.08002732153918        5.92124950319902     
   4.80055278945044        3.19480179771148        5.90028242786232     
  0.817150150313423        7.08653309697777        5.83435597862123     
   4.88420124285269        7.22439794551015        5.93830177360580     
   1.05981867138041        2.62531083260479       7.947393798875885E-002
  0.361422958235684       0.784664192384172        2.28286575525941     
   7.03817058834304        3.70084103042986        1.70560026428313     
   4.49320150159097        3.47354528316276        7.81266894011064     
   5.11206800154886        1.35241618722957        1.62654607449471     
   2.58072563193003        2.68929388286575        2.24069845127934     
  0.283679075548522        7.41461631855671       6.874331449488384E-002
   1.17864698087415        5.27655914594772        1.60805626577047     
   6.70258807518954        6.97069017972589        2.33413415833769     
   5.11323712132476        6.84836226996160        7.86533614420394     
   4.49726616212624        5.06861988104660        2.39505745283814     
   2.98151390676550        7.49456632418001        1.62125609268746     
  0.501336733333004        3.35385112533431        3.88043982246852     
  0.367111962299776       0.726737087131845        5.48668934127555     
   6.99629779944952        3.69606228864254        6.24723175997553     
   5.16799851126511        2.95256814079454        3.96849101760398     
   5.08021221076394        1.26162486138346        6.37534468890676     
   2.62445963955613        2.74925941602270        5.57877889488856     
   1.24851185458324        6.74164703786008        3.90640637801422     
   1.25461783700428        5.19692409171554        6.18852516419352     
   6.74389001761552        7.00374090143484        5.53398886561301     
   4.60066501934244        7.74247937169367        4.00466519143489     
   4.50099622014267        5.16262669923106        5.52012341393079     
   2.96457661577159        7.53863410769959        6.21388346539607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.706820028085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.410582489850783      -2.203803842567177E-003 -0.314541003491755     
 -0.280387173460448       0.451329579396766      -0.567161759484134     
  0.207436841166913      -0.143714486649041       8.152974410016985E-002
 -3.129668102178399E-002  0.478516961516833       7.859205045513471E-003
 -0.512569000004030      -0.407961772761538       0.599405113208439     
 -0.196613144715948       0.614624054452966       0.284330272778128     
  0.136565665804941       0.405020658429569       0.269093128921031     
  0.491921029373931      -0.731547715957714       0.273101254641619     
  0.396666657654416      -0.709839220702697       3.558990903795962E-002
 -0.568822506914566       0.367010207911030      -0.228413421146280     
 -8.332367962664257E-002  0.933645440172185       9.973836049451912E-002
  0.252868624043981       0.159014110415950       0.538181028369750     
 -0.294239773275113      -0.437431966929284      -0.461353902376452     
 -9.808332094820628E-002 -0.214089197165668       6.926051341238765E-002
 -0.102980331748833      -0.605116345622782       0.796722651124329     
 -0.585969003148751       0.816837389685849      -0.751305622549557     
 -0.113157765254779       3.291778493426320E-004 -0.782326521631563     
  7.720985768955363E-003 -0.187771702078291       0.253775341516295     
  -1.17975631690673       0.298311963632854      -0.115334476887606     
 -0.189157557392502       0.180172858265034       0.364564894772612     
  0.237991702861239      -0.410314283934191       0.406276913317504     
   1.21036989483267      -1.744319800646149E-002  0.548067587400233     
  0.397077752664259      -0.531561830207076      -0.646374299486931     
  0.125368047183759       -1.00618422769355      -0.289755766990743     
  0.261461950215308      -0.109181642408028       0.374976901750724     
  5.755996464772755E-002 -0.169239363785922      -8.706944016548246E-002
 -2.240901339113974E-002  0.136316419894897      -0.268902140148875     
 -0.270327453795854       0.184583050964172       0.292716807773909     
  7.886752464488331E-002  0.396958083491063       0.422909968799139     
  6.706233752451422E-002  0.706766285213346      -0.267973507687929     
 -0.132330060757509       4.360953591196647E-002  0.108665761946287     
  0.319621535171747      -0.501160047327712       2.957847798125376E-003
  0.342826053454613       0.416297091279644      -0.674654675370812     
  0.600051462087017      -0.223351541475901      -0.257360182128289     
 -0.312667217252832       0.844370024728848      -0.122998762951556     
 -0.505669017346430       0.182118556739241      -1.674805739608195E-002
  0.313706211605410      -0.351279765682664       0.176034087987224     
 -0.171817688390847      -0.122369527284296      -0.523173217648694     
 -0.133178582647858      -0.706355027920119       0.191217568815142     
 -0.120038525418218      -7.010066327468448E-002  0.190418457007133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.0965358786266       -5.65803365166195       -9.00153879094946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.53165164313658        1.61661530898431       -3.63537923402307     
**************************************************
     Configuration num.    573
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.093056236151277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09288315879884       0.385892485799192       8.515713603027251E-002
  5.264300309830915E-002   8.15721144322885       4.115037521334031E-002
 -3.653315133786234E-002 -4.176432755683511E-002   7.77237342324318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00162734072799        1.61993397559484       0.125798965823111     
   3.09899617163440        1.26842748331308       9.820488139539130E-002
   7.11468639797902        5.56739837466458        7.84505757628296     
   6.64749930277187       0.876667968994684        3.94931037708490     
   3.07563402110302        5.44771081259530        7.71708894864872     
   2.48732701779083       0.824121049364950        3.88307503742792     
   6.56117462214666        5.03961378972455        3.93336677728126     
   2.57304352324863        4.88362523240522        3.86325680061249     
  0.777395658014215        3.10767896183248        1.93945575952150     
   4.86986526148655        3.21003003533041        2.01393918954899     
  0.782571924199528        7.08069573979332        1.94342338642894     
   4.82810932627586        7.23583395167342        2.01111699202306     
  0.792242190861562        3.08824655896984        5.92439681680026     
   4.80233340515496        3.20551454578112        5.89504874043769     
  0.807610731810148        7.08616822435438        5.82358792881835     
   4.87492482387923        7.22994897571278        5.93522394773756     
   1.07781474326710        2.61491629402937       5.495443725906574E-002
  0.351028227452519       0.765772176070266        2.26899014724867     
   7.02141181161025        3.70415581328186        1.72767534481904     
   4.48012518578052        3.48160085246286        7.81856806919917     
   5.12458682487482        1.36448029749895        1.62179256349544     
   2.59148838052036        2.71994933563218        2.21979541472919     
  0.293259454062594        7.42125737535482       4.503665308632186E-002
   1.17368692452441        5.29108335062100        1.58950185564087     
   6.70685609561704        7.00562507686855        2.33012142301070     
   5.11473441854738        6.87348828650401        7.84760898678932     
   4.49981016687137        5.04768697185015        2.39654333192368     
   3.00149982813778        7.47404947381928        1.60624819014410     
  0.490208645986297        3.34886375522555        3.87708885994625     
  0.374391466767749       0.756848399498476        5.47410603649958     
   7.02627616763566        3.72107712950135        6.24678257399051     
   5.18005988725071        2.96960797537597        3.96722794765549     
   5.10588822146374        1.30087960464140        6.34809935561476     
   2.62226065828934        2.76648652387286        5.59588167741087     
   1.25761023249916        6.75559935841890        3.91261463030876     
   1.23191074592374        5.19185761771752        6.20245428840789     
   6.73885493584714        7.01466036815981        5.52547583773480     
   4.58398565125606        7.75310038854651        3.98340554021469     
   4.47163420283354        5.14550224418477        5.53871157878734     
   2.97208863882450        7.53165754232990        6.20707646779602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.737854096085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382826759429589      -2.832897270948420E-002 -0.404666238526227     
 -9.010168063622459E-002  0.432270678041550      -0.663445362809847     
  0.252581877407394      -8.333459119307894E-002  9.689591451934840E-002
 -0.149749400624262       0.498095336258515       7.792265284362883E-002
 -0.616760600491122      -0.478871735138312       0.464917153688450     
 -0.211959626167666       0.757753301214905       0.393654365248605     
  0.129417333709482       0.424171075037564       0.315336786878305     
  0.491630664126579      -0.801745903342340       0.381221868161308     
  0.236712571327280      -0.683155857734111      -5.405708261196943E-002
 -0.612187251999934       0.163050524848037      -0.219675020679814     
 -5.654067066070225E-002  0.549609211553248       8.204487418564492E-003
  0.651518649223533       0.158491362295244       0.465806296211412     
  0.228006307610463      -0.515590988937511      -0.639590021602609     
 -0.195494728357518      -0.213061059946314       0.151028756156994     
 -0.116790662347964      -0.342987230112945       0.888913006970103     
 -0.459164096345590       0.830538412771214      -0.940415440516643     
 -0.347011021531894       5.707846463465475E-002 -0.245539515697579     
  0.149875647193627       0.139397351827552       0.266170413670104     
 -0.820898111624022       0.308469534094748      -0.308927783861838     
 -5.466470095952575E-002  0.122249398906474       0.227990223133431     
  0.151063254659188      -0.457209899058632       0.382544147377721     
   1.04756532267805      -0.158855916052419       0.646951257493896     
  0.358646445054356      -0.484660864067737      -0.516817682454237     
  6.268053817240918E-002  -1.03251588482088      -0.156478288206436     
  0.180617568425433      -0.236911712402276       0.362258363518794     
  0.111303945702831      -0.213641966890318       0.123185345641507     
 -3.581512560457811E-002  0.569374309651583      -0.245945836403507     
 -0.657993661294594       0.369059792242124       0.312839323662833     
  0.215614460003034       0.437406954039291       0.284813223726743     
  0.116132343302217       0.279292201521966      -0.255685933715197     
 -0.667207658758657       8.877173627356853E-002  0.180961122216658     
  0.306376856517438      -0.553428181041748       1.484025604303436E-002
  0.227017771472074       0.211021339630247      -0.567194044408530     
  0.607889195383437      -0.319896359306623      -0.429468269887347     
 -0.322683944871543       0.806988656268415      -0.265877427473178     
 -0.455430542339540       0.324548388347167      -0.125263386092734     
  0.259065260413863      -0.359632568734315       0.147796174436628     
 -0.115379777664504      -0.190735176467378      -0.358311866034586     
  2.408343479362704E-002 -0.477582178190470       3.082153432322674E-002
 -0.202110279249784       7.540914927789991E-002  0.193480151545506     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.2390066022733       -4.72481005439366       -9.34837428686220     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.20392987660780        2.09561682574299       -3.12143833422270     
**************************************************
     Configuration num.    574
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.093056236151277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09309415112019       0.394423546342865       8.026061431518530E-002
  5.266379248323307E-002   8.15996346443721       4.051502124592049E-002
 -3.651662709077892E-002 -4.174543720539814E-002   7.76885791433790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00663300820916        1.62882909417130       0.125171507026618     
   3.09276022303734        1.28125580506627       9.541514372572212E-002
   7.11145341172893        5.58117131815080        7.83373360014535     
   6.64930030302579       0.887029084942264        3.93960550475186     
   3.07860516930854        5.45211202727348        7.72167463558446     
   2.48170814014167       0.822840824322656        3.88194367247462     
   6.56280252390027        5.04725737984841        3.92352566736218     
   2.57296040292656        4.88807789501022        3.85739224181777     
  0.783239770419237        3.11556089858807        1.93186801852421     
   4.88055269546635        3.22031307963308        2.00774053515239     
  0.779651832184477        7.09928437992354        1.93364738055135     
   4.82299737257420        7.24506814969077        2.01004055492682     
  0.781163566086644        3.09455643211719        5.92326521552802     
   4.80467757938130        3.21420412636198        5.88959695335706     
  0.798188587130687        7.08302421709110        5.81715310684629     
   4.86465141773469        7.23882810986859        5.92722144607388     
   1.08900251115312        2.60396129802905       2.682588798876806E-002
  0.342884086838112       0.750599983433665        2.25943155167713     
   6.99022877000608        3.71036820358648        1.74520828495005     
   4.46578572922707        3.49058829936008        7.82664049441537     
   5.14107681167480        1.36834765144545        1.62354203903008     
   2.62197870537531        2.74699207298459        2.20984235950250     
  0.273362910222030        7.37775386898508        7.78296975085025     
   1.17006906417351        5.28733970065768        1.56661019774200     
   6.71390509291027        7.03662749435139        2.32922137318377     
   5.11784682526346        6.89565617699719        7.82832681416886     
   4.50139173099481        5.03349464178302        2.39417194529060     
   3.01240369197045        7.45967173710466        1.59552971293686     
  0.482566921153454        3.35107101355531        3.87700572995203     
  0.382404819464269       0.791092965717022        5.45875032860719     
   7.04571398747606        3.74722023053443        6.24759463824225     
   5.19797763447683        2.97551902070427        3.96645043688286     
   5.13646955932498        1.34487063759058        6.31006993396591     
   2.63147446046211        2.77764655736896        5.60552444245646     
   1.26060735040535        6.78167091611567        3.91222887079036     
   1.20129840530597        5.18940793157692        6.21271486576479     
   6.73539929552736        7.01953232725449        5.52017791454548     
   4.56720747610530        7.75994107408938        3.95884507788262     
   4.44302190118929        5.11782892483602        5.55706049322286     
   2.97818125645333        7.52508277697142        6.20445039444276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.773371425370     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317229122863054      -7.483423001487044E-002 -0.517002078991629     
  0.110921477431568       0.413734023488359      -0.727291511288930     
  0.280521412437766      -3.693744300045244E-002  8.848857014660315E-002
 -0.263641732151397       0.515356317527038       0.184317719062765     
 -0.711080053318838      -0.535083549233315       0.327542274138881     
 -0.202388617555199       0.875702940125735       0.498493902431706     
  9.485025628993493E-002  0.421491322185613       0.376019755203611     
  0.470231115741547      -0.788393816112521       0.462024390778022     
  0.116873775823774      -0.614910099411136      -8.048678876398520E-002
 -0.645714323110234      -0.127026956681364      -0.156785521764268     
  2.845703732199027E-002 -9.134199367750434E-002 -0.136476353703039     
  0.946823653678882       0.182925251993573       0.347598137085396     
  0.776382253226203      -0.602608070649845      -0.834583814505222     
 -0.278075974517251      -0.195166709172462       0.177749754515765     
 -0.132448786169598      -1.544836602412459E-002  0.838579107871370     
 -0.271718659587950       0.752613691745909       -1.04030293267919     
 -0.503705360755742       8.035640756270572E-002  0.329969478563506     
  0.265429721662140       0.511478071369220       0.196408347015788     
 -0.195874241224631       0.250951841432068      -0.443375889738630     
  5.575133524308119E-002  1.358893103984363E-002  7.702930249370482E-002
  7.222388706562771E-002 -0.416815724446988       0.288147894180172     
  0.561103605192121      -0.232821857835943       0.620873221762377     
  0.273277310510660      -0.342016616040084      -0.262499493134863     
 -3.347746528981313E-002 -0.782290741826035       4.872076370101006E-002
  9.902712777082617E-002 -0.341038047948594       0.308656846168107     
  0.121182957369334      -0.218422418335711       0.310840392798230     
 -7.578522474405831E-002  0.943251037087996      -0.178947080033157     
 -0.914013045440129       0.505304057780720       0.306405766325094     
  0.349126957172006       0.441930411258297       8.810139120537883E-002
  0.143375112670088      -0.126736957034828      -0.197214580277450     
  -1.07634145139987       9.485214845880807E-002  0.224685800969229     
  0.288600533564747      -0.501703852743111      -2.025844801573358E-002
  0.145550394089722      -0.123416036930128      -0.358560762487151     
  0.425563336017644      -0.355824485273931      -0.524256377375533     
 -0.270730304924983       0.615575213447496      -0.336544465728011     
 -0.320905001536750       0.380165018848301      -0.225858064254812     
  0.154156325384820      -0.326095059991393       9.609163138940914E-002
 -4.988028167213799E-002 -0.270476175505642      -0.138955731022342     
  0.126565473993261      -0.102448048834177      -0.154394402183343     
 -0.277761293637786       0.202062112383531       0.161900165605518     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7211979842907       -4.07295273286813       -9.48186324421640     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.01691491662845        2.04342719660950       -3.06767451918717     
**************************************************
     Configuration num.    575
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.093056236151277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09377017282139       0.403177001165013       7.580757940581766E-002
  5.268284626479974E-002   8.16277027985986       4.032773800811896E-002
 -3.650145390333114E-002 -4.172809137161562E-002   7.76562984135358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01212883719616        1.63772159723912       0.124064319827583     
   3.08697298401787        1.29460448032046       9.173747020445559E-002
   7.10979625454117        5.59512951840203        7.82405456390236     
   6.65114950202289       0.897705998667650        3.93062418394833     
   3.08076618509443        5.45543303584118        7.72822347999847     
   2.47565576682872       0.822878355466980        3.88240746392555     
   6.56479395729438        5.05612405554873        3.91535076466849     
   2.57376890120768        4.89113097118408        3.85268564645164     
  0.789999943098148        3.12028212622932        1.92385578765980     
   4.88892019190027        3.23029648115014        2.00127291771324     
  0.778216755876852        7.11717020212704        1.92363491190431     
   4.82300422441373        7.25530179522357        2.01027157276632     
  0.773598701286559        3.09812553653864        5.91832658951760     
   4.80629844278092        3.22264765575475        5.88411207301533     
  0.789448901591850        7.07965492197494        5.81632709549810     
   4.85271696293345        7.25036549981416        5.91584026682418     
   1.05351013831595        2.55160292458274        7.76968734492893     
  0.338500747242255       0.744594765236966        2.25167939583652     
   6.95591418849850        3.72102943952673        1.75766102655636     
   4.48762169463390        3.54233086600058       7.059681142007636E-002
   5.15973900862826        1.36572144658466        1.63029846186135     
   2.66155754088323        2.76969562106342        2.21006305639567     
  0.294221626629928        7.37019121295530        7.74344096681845     
   1.16431133407586        5.27011218945550        1.54522616875680     
   6.72307120131086        7.06433675276075        2.33473037429761     
   5.12324354161640        6.91510350292368        7.81164703364425     
   4.50169603483978        5.03296688506050        2.39101574150161     
   3.00999819781418        7.45365298292827        1.58825453113508     
  0.480787240215314        3.36085916310256        3.87911103710981     
  0.390304030921550       0.823138966766574        5.44068476285947     
   7.04760261534896        3.77512638405311        6.25271822417375     
   5.21994421526047        2.97379328701950        3.96494659474303     
   5.16842808835066        1.38805461524158        6.26534954209833     
   2.64812369253261        2.78336109672332        5.60670597655370     
   1.25834515471241        6.81720157768427        3.90600133580573     
   1.16576940071535        5.19255104593383        6.22006988525055     
   6.73324143219540        7.02106586270027        5.51762588563877     
   4.55035288283834        7.76309892911480        3.93381391693343     
   4.41636556652038        5.08589598215409        5.57375739834094     
   2.98250243029441        7.52055412934874        6.20500512142195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.772222065389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231851154696887      -0.115858259268327      -0.637829130286687     
  0.280204036944482       0.368236268443186      -0.736261447760996     
  0.284023419600140      -2.469049751574920E-002  6.383345872822020E-002
 -0.344770733722854       0.519126693704532       0.295334905048967     
 -0.790474419364930      -0.531890576155851       0.209524999504455     
 -0.187216487679612       0.957915781414053       0.545704095447372     
  6.159565417525228E-002  0.404496771403725       0.445323875055063     
  0.416730600127098      -0.692642676992730       0.508762594023024     
  2.757864617968280E-002 -0.519334769800452      -2.008458895786889E-002
 -0.680536319769061      -0.361202300352713      -3.361609129331612E-002
  0.135335706531005      -0.699474341492947      -0.258174571904974     
  0.982620985641082       0.222969843879903       0.180684158128556     
   1.02652239159838      -0.627767562799810      -0.959689678493416     
 -0.292999337367966      -0.194067616845790       0.158456330256584     
 -0.124660036274353       0.278748715214239       0.607773997662695     
 -8.098488506121552E-003  0.622454568886118       -1.04636805229716     
 -0.542195934850414       7.821673585864471E-002  0.737645229889677     
  0.344347444535451       0.795336758262087       7.130731505080994E-002
  0.405366864565148       0.164724872807733      -0.539783712635479     
  0.135522503935434      -0.137167312343951      -4.913762370317234E-002
 -8.494054894421295E-004 -0.290483749479446       0.152340332433617     
  2.999002803083656E-002 -0.280643142128969       0.522079387400776     
  0.144026402337217      -0.131665432479462       0.123816789461447     
 -0.109413628802701      -0.407369818769122       0.254514021373173     
  3.228749533847629E-002 -0.415920860594140       0.208955187803196     
  7.688206755928588E-002 -0.191831720181091       0.435987708617176     
 -0.102690390627957        1.11465523389455      -0.115443287221096     
 -0.909732352122012       0.581875282673383       0.291573713011161     
  0.448883913812906       0.422382343522256      -7.720894942440328E-002
  0.147812091444208      -0.413703696882268      -9.964604386890454E-002
  -1.13440632693380       2.527751306686719E-002  0.191161180213458     
  0.248572220863098      -0.360504930986644      -0.106925570794442     
  0.101481387172776      -0.551065217698882      -7.681939410499578E-002
  0.147305887632212      -0.356509572186215      -0.527627601640472     
 -0.185402209690279       0.317347637837221      -0.315368149438097     
 -0.113041031962426       0.319714620008103      -0.306414797474331     
  2.386513686630450E-003 -0.261519138253490       3.105799324610528E-002
  2.531958529405777E-002 -0.336323996683312       0.114392825317974     
  0.156157471340349       0.387874293254990      -0.340497900388672     
 -0.351274952995273       0.308991920529698       0.114676168321470     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2835125484459       -3.37628140705950       -9.26527441140981     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.36699454840454        1.55204825817075       -3.32024310749705     
**************************************************
     Configuration num.    576
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.093056236151277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09406232390642       0.411631670176021       7.044873272713284E-002
  5.270492808168096E-002   8.16587532748873       3.990546616464492E-002
 -3.648669791251814E-002 -4.171122247278886E-002   7.76249052633071     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01753137873651        1.64587210265442       0.121235184428999     
   3.08164764358300        1.30911597754965       8.651744272132000E-002
   7.10847450679919        5.60888365654815        7.81382051458253     
   6.65189808680720       0.908644360263290        3.92154238729841     
   3.08120585717377        5.45779826010608        7.73506578248887     
   2.46843668807292       0.824849784564378        3.88360150575127     
   6.56704112656193        5.06518857469646        3.90765312606499     
   2.57453238705854        4.89268695425713        3.84815763233314     
  0.797475510228481        3.12293028473887        1.91634899196160     
   4.89330161983503        3.23824390145775        1.99409847538052     
  0.776746064119461        7.13168727722367        1.91294646063896     
   4.82711204686639        7.26598255189442        2.00977697142282     
  0.769690446212445        3.09870255052598        5.90908477005041     
   4.80560113241545        3.23140478354255        5.87837936941832     
  0.780636040367767        7.07797623144540        5.81854207936057     
   4.84118186692600        7.26486722247812        5.89911956369190     
   1.04633716390845        2.54296071666151        7.75583424630601     
  0.340479886622445       0.750865594475857        2.24296404054182     
   6.92726559180077        3.73449790600801        1.76075534037221     
   4.47533408335130        3.55230626752327       8.009420293490992E-002
   5.17935685516511        1.35799726088533        1.63966341858465     
   2.70137036081174        2.78840179345534        2.21750360175316     
  0.314931923639314        7.35948996211952        7.70347099005691     
   1.15694982837135        5.24475622045754        1.52697547723173     
   6.73138640727287        7.08745864037877        2.34264662323791     
   5.12986251152228        6.93101994408401        7.79961957870786     
   4.49940201693293        5.04620251675971        2.38641974357099     
   2.99401313412414        7.45648596547735        1.58368404589538     
  0.484422606319214        3.37873689544975        3.88270571316693     
  0.400073973389230       0.846487336106937        5.42128923089500     
   7.03026642537155        3.80405372505129        6.25982515517446     
   5.24340584674151        2.96828131826820        3.95999813363226     
   5.20061639327124        1.42192767039618        6.21978919032344     
   2.66724042507562        2.78322155404103        5.59720727565819     
   1.25250317187314        6.85820144334160        3.89539633858496     
   1.12833138981973        5.20167991759336        6.22298614490594     
   6.73041725099757        7.01786644437022        5.51500468302462     
   4.53408678873635        7.76108542650785        3.90952710056375     
   4.39265131804365        5.05715530367272        5.58286896800381     
   2.98106255305140        7.52153807560454        6.20624825004474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.748526051939     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.149868567218983      -0.133230979945802      -0.731863342022826     
  0.386377015548370       0.259914052813758      -0.686583186501347     
  0.264466094184872      -4.810735798712152E-002  4.418374701371574E-002
 -0.365354554386861       0.492991661873216       0.371844386955392     
 -0.845483609919579      -0.435389453853961       0.114003362539404     
 -0.161312464200404       0.979748580445106       0.518491943114410     
  2.360566245190105E-002  0.393306731880861       0.502100656533481     
  0.351197336134819      -0.528361898614939       0.519051390223577     
 -5.445551639571823E-002 -0.434078664818998       8.868777097714854E-002
 -0.695039390145109      -0.446382508314095       0.135618322654910     
  0.236922622348783       -1.06096173474111      -0.298110366865910     
  0.761302828291051       0.260760442969849      -1.601531108141526E-002
  0.903647152929163      -0.584226311381014      -0.933876470588668     
 -0.208097072694974      -0.259087620940924       8.759431835690107E-002
 -6.817623593258799E-002  0.481124058695380       0.223250923718034     
  0.206134416793256       0.467947269086909      -0.915739834527895     
 -0.478807326984638       7.338854693705033E-002  0.839967538876358     
  0.370317513513521       0.888842031386748      -5.944534486835946E-002
  0.804156602302487       7.082797518922786E-002 -0.580073517152293     
  0.169370023094031      -0.301747397348237      -0.125941177267574     
 -7.567979941331414E-002 -9.783333264941911E-002  6.434488043002656E-003
 -0.368303878602120      -0.312436431762207       0.396498475115707     
 -1.534532247740796E-002  0.106967089388316       0.592198778953456     
 -0.141103737500289      -1.518335740441081E-002  0.420538345789859     
  8.976479970719452E-003 -0.454940839266604       9.788353838891549E-002
 -2.722552683335654E-002 -0.140637357124418       0.444210131600946     
 -9.368117518766793E-002   1.03216598029443      -9.056138216260386E-002
 -0.661153110807893       0.601815248342563       0.260767431610552     
  0.504379868966239       0.369648585195747      -0.179831028985412     
  0.107843862969641      -0.537120438059091       2.052419503457489E-002
 -0.824415296550058      -0.135334117325336       6.421519246957846E-002
  0.178803907408379      -0.170174512531396      -0.204476313514963     
  6.260521741230049E-002 -0.933861479067911       0.200077796706887     
 -0.141779252047350      -0.328713389419538      -0.435684323067344     
 -0.111718314062245      -3.412579540360326E-002 -0.226934979259736     
  0.138726535343257       0.155453454317133      -0.359636539030872     
 -0.147564380528846      -0.159942620331827      -4.276932773067767E-002
  0.103437636063541      -0.358556687570588       0.369180413349695     
  0.113525920266686       0.886246334870586      -0.478618257057211     
 -0.351208491106808       0.374616443784067       6.087243030968107E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.30840028102514       -2.90898079635094       -8.55448868146369     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.32256357050022        1.15830267124553       -3.56246095116544     
**************************************************
     Configuration num.    577
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.091835031195730E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10112011591550       0.453795923513478       3.727456159825844E-002
  5.275104180476806E-002   8.17683279856328       4.523359203840219E-002
 -3.640805705419405E-002 -4.162132104250764E-002   7.74575980111363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04861119948095        1.68235664898777       8.838752690227403E-002
   3.06508562639685        1.37231988861153       5.018987329420060E-002
   7.11357372899220        5.67202616136958        7.76286526595057     
   6.65544368531071       0.965301436326614        3.87680959389230     
   3.06604156252318        5.46323285444261        7.76434980183091     
   2.43390806737349       0.852478612399528        3.89830515072318     
   6.58082477902069        5.11683200516561        3.87758455484182     
   2.58436646435515        4.88871690197971        3.83314377740934     
  0.823660348204561        3.11914839470936        1.89054344691118     
   4.88480881526660        3.25976883800603        1.97383479597471     
  0.788146884921031        7.14046118268365        1.85766784549993     
   4.86646604722634        7.32987268816382        1.99125080789241     
  0.780452370586615        3.07167959316953        5.82988270154287     
   4.80262573745433        3.25066913314488        5.84676746983008     
  0.743287147760956        7.10087089110014        5.81829530110737     
   4.81229534703028        7.34188124656590        5.79098231416593     
   1.00139388582436        2.57154617013079       3.446944441841129E-002
  0.392484278598603       0.874447348725514        2.18138986567865     
   6.97416239251343        3.78893344420328        1.68193232749400     
   4.44145235086159        3.52882303422466       6.815554559930465E-002
   5.24000204454730        1.35066575923958        1.66987976006429     
   2.76644501642808        2.82328257291155        2.27645221695912     
  0.363218981819523        7.34708326773121        7.67944714780859     
   1.11535585176925        5.18204340657534        1.51816464305966     
   6.77392537895036        7.11879833649900        2.35662506375903     
   5.13500665786965        6.97460422478267        7.80082906459376     
   4.48727834654420        5.21004203232686        2.33126078613523     
   2.88162144853700        7.56452094916594        1.60096953826979     
  0.578240816079306        3.51102904017710        3.88459393674381     
  0.433677077564213       0.845695687658124        5.37815096798246     
   6.89969190395323        3.87148179774120        6.25086506488083     
   5.35059846888191        2.96403354954235        3.89701500195492     
   5.33293770053956        1.38710246025088        6.08328079580203     
   2.70578760422487        2.73149718415066        5.51484100614696     
   1.20746630158935        6.96737572638133        3.85467201182174     
   1.03413645423240        5.24230474241195        6.16822698890362     
   6.69578530082522        7.00285766653872        5.48744285799161     
   4.48933753072707        7.70418522642347        3.89315686019800     
   4.31237586338383        5.11286226248624        5.53025854583052     
   2.92941164181103        7.59861783929167        6.21731254417656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.783485653366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.166163248260453E-002 -4.215382734480282E-002 -0.502484154638990     
  0.256232978582208      -0.614486898417683      -0.127961926548693     
  5.139939773230006E-002 -0.284370991295098       5.901243630064096E-002
  3.506515139133946E-002 -7.821858203246311E-002  0.106232630693741     
 -0.594085348999527       0.470241627938249      -0.240672059412962     
  6.604765974373168E-002  0.273714965958508      -0.285349192194479     
  4.542588133819799E-003  0.561346577164111       0.367232432384263     
  0.185035146473964       0.531412262926521       0.360524234621768     
 -0.332866268084749      -0.343019957459305       0.723120222282938     
 -0.232115245585104       7.815043851594811E-002  0.350015148694539     
  0.301168209077981      -1.067853164443549E-002  0.686555015057553     
 -0.501097023427668       0.248031940930181      -0.107189995633041     
 -0.408641598767054      -0.126272870246334       0.182504922338542     
  0.405819124426087      -0.253669972441323      -0.357618754938851     
  0.377221601256377       0.298500813164889      -0.644738337285943     
  5.485477697737444E-002 -0.154834232496908       0.719272364834300     
  0.398494061476114       0.243576771717581      -0.727388230975041     
  7.864033220005832E-002 -0.220242269866949       4.775894289479025E-002
  0.323450527638530       1.345698202874988E-002 -0.165534739661334     
  2.573843219789229E-003 -0.344282592590128      -0.275658136325186     
 -0.270191600878660       0.273019171266883      -0.233998895536866     
 -0.653939894719197      -0.160345277101902      -0.153137614746661     
 -0.412210189108328       0.360775884443785       0.654612514798821     
  0.252786790994568       0.639223487449335       0.293826912412960     
 -0.145236607813138      -0.204843014877513      -0.149022217622304     
 -0.394135722750566      -1.579794748659728E-002 -0.270549833888588     
  9.944241351247905E-002 -0.681927567049708      -0.217248267467885     
  0.808761808221385       0.232764435604132      -5.554562634836917E-002
 -7.488566992921031E-002 -0.229079319265540      -0.188053492304769     
 -0.292786538061352       8.442831874789491E-002  0.359223728830266     
  0.676734225092069      -0.599625081124395      -0.601187442001255     
 -0.377660791064611       0.613988844324119       3.669731269352167E-002
 -0.603130529190674      -2.049032270265269E-002  0.376298029227197     
 -0.349013861958459       6.052132908711547E-002  0.232106872937920     
 -4.464304791233993E-002 -0.752347392949344       6.766466860936646E-002
  0.697935712147390      -0.418740583612695      -8.711453655174166E-002
 -0.110457647345280       0.180352840146956      -0.175481426801009     
  0.254004847480203       0.145785281238959       9.821754330134617E-002
  0.292032295865213      -7.816941758699479E-002 -1.615490989105666E-002
  0.252028332492396       0.297844811082275      -0.134961840811426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.23403608705456       -17.5931670567880       -5.42695863341739     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.339378731554472        1.73143911417020       -1.16245671830502     
**************************************************
     Configuration num.    578
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.091835031195730E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10287293382029       0.463221936459706       2.846615599671266E-002
  5.275111959081460E-002   8.17860383791888       4.767560188187088E-002
 -3.638243543383021E-002 -4.159203066630831E-002   7.74030883961733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05555172302527        1.68996094183174       7.803896396496733E-002
   3.06348544413407        1.38477458026042       3.957762816308381E-002
   7.11523459835954        5.68557557904916        7.75042949708040     
   6.65578105699103       0.977805770355377        3.86575387264478     
   3.05932582590959        5.46458070479781        7.76902345426294     
   2.42700043428296       0.860999071837382        3.90003142135965     
   6.58352923466651        5.12961846044462        3.87234761745603     
   2.58778728073332        4.88784688713329        3.83119230337930     
  0.826757301135368        3.11359418553836        1.89085557508559     
   4.87908286142899        3.26372804920636        1.97285929610065     
  0.793517564434313        7.13708291460130        1.84938658254452     
   4.86976414212327        7.34859327201216        1.98581004881633     
  0.781542507018880        3.06371897709310        5.81018866550401     
   4.80450576345227        3.25127559079595        5.83491019177694     
  0.737646094892423        7.11256218021734        5.81008697349939     
   4.80983419241630        7.35810634572895        5.77060229059941     
  0.989573610321969        2.58008142204298       3.238862533373729E-002
  0.405663571477454       0.906945721992634        2.16428167488355     
   7.00884628014895        3.79966961975878        1.65296233336240     
   4.43310140786635        3.50823316578229       5.695698426971534E-002
   5.24361600610626        1.36106080830203        1.66699653652789     
   2.74574977242642        2.82124747278142        2.28534775950604     
  0.356063434432919        7.35984120239918        7.71250550491376     
   1.11372173711784        5.18955524285363        1.53149877838935     
   6.78364245501104        7.11421128484480        2.34891312004392     
   5.16130009543936        7.01987583641312       5.735019286749127E-002
   4.48991872413581        5.23927839363285        2.31084160065114     
   2.87853834448317        7.60076251916622        1.60809771643760     
  0.608962458121270        3.53759137894789        3.87588327850343     
  0.431826794601358       0.833244945867313        5.38414916074582     
   6.88980950070827        3.86205529999422        6.22763020628001     
   5.36406492045079        2.98077378991107        3.87590302177692     
   5.34718109822638        1.36068827604118        6.07209870936477     
   2.69789920111503        2.71738154765861        5.49838508998481     
   1.19834050114674        6.96148436969605        3.85087017106349     
   1.04235213891221        5.23709007574714        6.14550396624739     
   6.68118516804983        7.00649019501039        5.47656978456974     
   4.48909501636483        7.69103267917034        3.90015572889865     
   4.30392292886326        5.14353911330704        5.51162113792747     
   2.91903319354300        7.62659264733596        6.21585474366239     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.761272995042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.032139979920140E-002  4.866100378033998E-002 -0.394164485671193     
  0.166941442735403      -0.727184503127508      -3.323002005068684E-002
  2.872517651474149E-002 -0.370071782538428       4.949341368261177E-002
  7.798422020286697E-002 -0.185909617001972      -9.863201620147250E-003
 -0.448056998533363       0.556269683067437      -0.326686407137295     
  0.125866417676579       5.727954740987563E-002 -0.477303560031358     
  5.360839104551017E-002  0.598325250580163       0.257024184209768     
  0.200859574512086       0.710920889628092       0.323938222777472     
 -0.353624040072158      -0.308790476690145       0.664224960393843     
 -0.164383734562217       0.179900750961024       0.160268652897284     
  0.297768663669944       0.269011160851472        1.06944224056218     
 -0.529393757690722       0.187047876569481      -6.487988123378309E-002
 -0.514281438926850      -1.078253105213859E-002  0.364787496632792     
  0.429727910749682      -0.183377946680560      -0.369692134457614     
  0.456089344563844      -6.094719830314056E-002 -0.350298869073286     
 -0.112467918386861      -0.247941556878811        1.09834009867416     
  0.558298068454562       0.266310837825774      -0.935106815626298     
 -2.269099125472006E-002 -0.473965101587098       0.258865060108665     
 -1.509770205438300E-002  8.365511565977125E-002 -3.289769979226870E-002
 -2.430609669954392E-002 -0.172298042966030      -0.227092263297216     
 -0.250132655715987       0.191960389557195      -0.160775832153130     
 -0.376188381121047      -0.106991680826409      -0.229656261501006     
 -0.349959047181011       0.157494355971955      -4.761899990408308E-002
  0.343553480563896       0.570483276485526       0.120688834156232     
 -0.252504330374255      -7.979551040792690E-002 -0.133904733227377     
 -0.352012857412435      -3.153795484366594E-002 -0.385245984792881     
  8.359853326192845E-002 -0.937926465270218      -0.219474718519457     
  0.867728402422613       0.100810535499747      -8.032915106910610E-002
 -0.400672180083808      -0.403089796821969      -7.166603873262034E-002
 -0.377895721626491       0.271914638638759       0.282387652845879     
  0.746617740764599      -0.476674820710159      -0.595731034638614     
 -0.433198718041100       0.568049481346517       0.194888903503669     
 -0.718579118316858       0.285135508617491       0.215139672865324     
 -0.201042733513550       0.137591563538187       0.295073197144646     
 -5.157939209978287E-002 -0.591522567747458       4.130296035431023E-002
  0.582088668166869      -0.185692556286578       6.216758562011658E-002
  0.105624123718011       0.184461894180472      -0.145239426490998     
  0.213083607028648       0.332043546437969      -0.175539012073990     
  0.390880604276437      -0.441409729416454       0.169078857567938     
  0.317767765500869       0.217549351263458      -0.171877969661640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.75404833060786       -19.4525041089319       -4.41260096082022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10145886937210        1.73932510442187       0.157590538395335     
**************************************************
     Configuration num.    579
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.091835031195730E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10373203452848       0.472806697908881       1.994974183491499E-002
  5.275668763823379E-002   8.18027595562173       4.880352341690256E-002
 -3.635413759293558E-002 -4.155968086184923E-002   7.73428851618389     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06167158066974        1.69824191675475       6.714251019856469E-002
   3.06186926612341        1.39612827630407       2.838657364752777E-002
   7.11608655182564        5.69872384660301        7.73687756434649     
   6.65655475154250       0.989664939029314        3.85446381106810     
   3.05124267097301        5.46669931620975        7.77224365667990     
   2.41985531004684       0.869024793687564        3.90096208015539     
   6.58522476625817        5.14436983360018        3.86705279995797     
   2.59090850807885        4.88800697081530        3.82906018779569     
  0.828102824436338        3.10709469130705        1.89321729628064     
   4.87202716327669        3.26764578427959        1.97194856691351     
  0.800952534130493        7.13418488873134        1.84459499057092     
   4.86889932267463        7.36834477930157        1.97960783990324     
  0.780446716705774        3.05663497146029        5.79187751452557     
   4.80748398480613        3.25012669960361        5.82053203711507     
  0.733972120067647        7.12256176365569        5.79803983596219     
   4.80599098843906        7.37364870518154        5.75429856362550     
  0.949093153692108        2.55211469014618        7.75170325087938     
  0.416842833784159       0.934456668625658        2.15078734308205     
   7.04435391357901        3.81307479956654        1.62300538894536     
   4.42442996038605        3.48409200792738       4.409155841006471E-002
   5.24190563795266        1.37370505514561        1.66058288137058     
   2.71871028266496        2.81752974771871        2.28949440713948     
  0.342983470007217        7.37423469673354        7.74199217675677     
   1.11836336074745        5.20360218266779        1.54478556238899     
   6.78941130560045        7.10766412053897        2.33769671155300     
   5.14836922210662        7.02363839060718       5.337203210136929E-002
   4.49270550428516        5.25513587551818        2.28909532193912     
   2.88525696902804        7.63822045193236        1.61288176857932     
  0.632697517125033        3.56042871089306        3.86170719723196     
  0.424463392958335       0.822090950423244        5.39402455961770     
   6.89242204039610        3.84728302438840        6.19492746264687     
   5.37043372225654        3.00600794158636        3.85499724283736     
   5.35045015201536        1.33832705929358        6.06433232035287     
   2.68742560556641        2.70622399784193        5.48412962118591     
   1.19000938668360        6.94627053432675        3.84489113980325     
   1.06049000636935        5.22831980222669        6.12294831090216     
   6.66666500458490        7.01223900109153        5.46019732373024     
   4.49097144382297        7.68237905673653        3.90394973512952     
   4.29879457868245        5.16566293523476        5.49452966949962     
   2.91185964301014        7.65782621967933        6.20963567654717     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.718146341394     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.105512161101751       0.167021087839790      -0.311479439826913     
  9.461246191359292E-002 -0.781744655776401       3.997208200416735E-002
  1.870651849967967E-002 -0.452325439207291       4.473265995159068E-002
  4.945188957228865E-002 -0.242653266393040      -9.263433928790775E-002
 -0.287517865288020       0.557353340211350      -0.432379685769015     
  0.190111233213038      -0.104930989418396      -0.625608406378557     
  9.416567568581256E-002  0.617797582295829       0.141528895472561     
  0.229553074028588       0.809895856582626       0.302966521375456     
 -0.336004404811531      -0.259291612268474       0.474009713955293     
 -0.144421210572355       0.259425257512323      -7.295545129281020E-002
  0.277662720766864       0.489796236909082        1.39766605967561     
 -0.485601167703209       9.587956654368415E-002 -6.152078768694155E-002
 -0.549607067264679       0.105993964488308       0.460402466082521     
  0.394714724888669      -0.100137212405154      -0.341886570538138     
  0.527408283043609      -0.440103465718919      -7.026616501598221E-002
 -0.220207870463506      -0.325214878513678        1.38168918644720     
  0.627503868214549       0.259756369501997      -0.931835676950755     
 -0.110934740686095      -0.669701013901626       0.447621597038256     
 -0.401878613889732       0.146982570277487       5.610871149173786E-002
 -1.263989523576051E-002  4.759055950290145E-002 -0.143946380494510     
 -0.182110805473479       0.102412975158586      -5.713901058555308E-002
 -1.319834644969381E-002 -7.199443086694132E-002 -0.258750414987062     
 -0.267922643447361      -5.514847134568611E-002 -0.679276645470324     
  0.397277985550178       0.451957549152398      -5.850642092011889E-002
 -0.354551969542990       5.798486646166137E-002 -0.124972314591985     
 -0.279446331641178      -5.901748833663935E-002 -0.432710075936728     
  4.867029343124180E-002  -1.04756841320216      -0.217712870843571     
  0.818814972284160      -3.937019541325313E-002 -7.185250110347580E-002
 -0.686504869995139      -0.557611662207546       0.104095661687304     
 -0.429669525988788       0.406552483155071       0.147766446022142     
  0.725676080938005      -0.312200734928512      -0.521198860794334     
 -0.430979247764073       0.401843167690187       0.328970596146477     
 -0.747452990583741       0.490108316889094       4.615122252185971E-002
 -6.412999448942444E-002  0.179848646943754       0.292859158568020     
 -4.979242092718562E-002 -0.355778179698089       3.078302302773005E-002
  0.419718920404830       9.425348932067157E-002  0.201056595990285     
  0.325531616050956       0.181720338087059      -7.434846403441314E-002
  0.150568695497146       0.484802447263705      -0.420622407013520     
  0.473592451668990      -0.646991567352386       0.322653269536294     
  0.305049456796189       0.105386337042777      -0.213919217127326     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.56665063294936       -19.3689145817057       -2.24841704678455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.11744992580045        1.64946694228258        1.71468909921556     
**************************************************
     Configuration num.    580
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.091835031195730E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10409189643609       0.482102702045868       1.338469376388342E-002
  5.275626002589793E-002   8.18092639553008       4.979816265803362E-002
 -3.632680645213307E-002 -4.152843617927564E-002   7.72847385676845     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06681965460921        1.70671384039066       5.866345932716708E-002
   3.05986076000957        1.40604373249446       1.810699989454188E-002
   7.11707371360927        5.71031094552092        7.72523957900623     
   6.65716357204368        1.00003013903433        3.84455610200358     
   3.07878610474188        5.51021732842204       4.642745038832086E-002
   2.41273262332857       0.876302243303423        3.90093486160810     
   6.58634274793700        5.15960559723803        3.86414686455269     
   2.59420192832685        4.88840248185634        3.82838252612099     
  0.827259596599979        3.09881907824000        1.89737529560647     
   4.86469803728136        3.27151830146002        1.97335005470338     
  0.809748687847280        7.13177872329397        1.84602675062826     
   4.86484373621964        7.38768545469852        1.97384003085408     
  0.775571143459546        3.05051914123853        5.77606204530981     
   4.81103576221687        3.24753582115253        5.80638558250147     
  0.732972164301022        7.12978710472993        5.78520948239322     
   4.80076935806357        7.38669173808042        5.74575524138719     
  0.956939717675917        2.57017015746022        7.71883740565803     
  0.426165106415521       0.952661295594412        2.14447499037236     
   7.07328294617032        3.82756542727250        1.59551426657117     
   4.41613028539272        3.46153230179765       3.123693609413598E-002
   5.23625952143012        1.38687765557038        1.65558037620056     
   2.68915218013199        2.81250041851673        2.29006953481430     
  0.327530349138753        7.38807636061144        7.76113152043181     
   1.13069949467831        5.22144464996390        1.55779699697316     
   6.79047801831104        7.10100164494550        2.32634649059624     
   5.09838498599176        6.98394960929496        7.77270577200374     
   4.49537065109712        5.25334792892025        2.26374842546204     
   2.90071847135375        7.67409580501503        1.61641884999607     
  0.648055908365004        3.57366988267033        3.84679880748131     
  0.412924802135842       0.812329892238928        5.40751646100925     
   6.90531652850540        3.82430493453606        6.15653030535104     
   5.37056413484835        3.03654956620947        3.83738182056814     
   5.34099631510691        1.32313502394131        6.05721274319049     
   2.67836387489110        2.69646323882596        5.47291414914104     
   1.18037247796635        6.92618794011177        3.83863878106235     
   1.08521005086862        5.22139845759345        6.10400489377909     
   6.65754552455281        7.01903926370152        5.44138242582309     
   4.49544997896231        7.67959786410995        3.90106173584958     
   4.29965659536342        5.17511757086515        5.48318678843580     
   2.90969097410636        7.68950357632103        6.19950980660018     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.709033380088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.141414008412511       0.288465019707204      -0.292143587652146     
  5.753201992071787E-002 -0.773790211926951       7.016046759498917E-002
  1.184556976906160E-002 -0.506629549247257       3.648009544474656E-002
 -2.952580791354618E-002 -0.258729244746567      -0.119358327051888     
 -0.119392837805413       0.483453236057009      -0.539319963913165     
  0.269297074468506      -0.199983401493535      -0.706934224671881     
  0.120759774398628       0.612600424686322       2.493620819665801E-002
  0.253956597238134       0.818285722712021       0.296733029497106     
 -0.295083981369795      -0.198562107854265       0.200483326527966     
 -0.171284991875883       0.307582338534541      -0.357368038080843     
  0.223363592492025       0.662169385193355        1.53734836062376     
 -0.384843762379885      -1.103518500375976E-002 -0.105737239162774     
 -0.457841291130652       0.177380430741114       0.458246947740844     
  0.312799129400420      -3.433320601100748E-002 -0.290655165325929     
  0.567480905537324      -0.753035333705931       0.157233441842045     
 -0.232684888525142      -0.369836598782386        1.45828371498152     
  0.553488120315682       0.228791035174090      -0.688578258533902     
 -0.190698557111259      -0.790536598071556       0.552237001982162     
 -0.729838717306554       0.185298497398431       9.371658123889635E-002
  3.691755729176317E-002  0.254509220325172      -3.726518515385741E-002
 -7.041981888300540E-002  2.276512506153239E-002  3.108896430396407E-002
  0.385685057861074      -5.151021746481292E-002 -0.246288036655096     
 -0.166705118553736      -0.258262129965077       -1.04390104285457     
  0.393119273749556       0.302995888722931      -0.212273610472261     
 -0.425593263365723       0.177158092797600      -0.136510381945188     
 -0.188633991168524      -8.068135859490597E-002 -0.404217304937393     
 -4.618923503676793E-003 -0.994640424537748      -0.169528700730429     
  0.673811169966446      -0.186769804946031      -4.513855640956050E-002
 -0.899695904368313      -0.641586740070953       0.277930973141818     
 -0.449140512326565       0.498010555738377      -2.376970718617256E-002
  0.621870439452036      -0.106523669602722      -0.378923113108141     
 -0.386435386636698       0.169118491017342       0.439155907210918     
 -0.675998987203076       0.606689837389682      -7.043750378161921E-002
  2.325332364742886E-002  0.213664801033206       0.231696191105367     
 -2.620230464090463E-002 -0.116586613769904       3.530670275144181E-002
  0.244665998369822       0.317767273514803       0.307591617499794     
  0.459837028384042       0.181047616720026       3.556099799988648E-002
  8.518973051655916E-002  0.562229858197248      -0.512639953358683     
  0.518135503441159      -0.700185976531118       0.404738359978772     
  0.231259351756027      -3.914730349964193E-002 -0.254951361035632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.280474192670455       -17.5264607190398      -0.266068902103793     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.535276592113324        1.41042113987157        3.00655256848546     
**************************************************
     Configuration num.    581
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.091835031195730E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10443850089373       0.490669725440419       7.883057455631899E-003
  5.274998714885658E-002   8.18076045857271       5.091229787247624E-002
 -3.630045715130625E-002 -4.149831392619085E-002   7.72286808234271     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07144837480309        1.71520197299189       5.058293746256286E-002
   3.02102382780280        1.37200739042181        7.73075419597352     
   7.11836240713246        5.71927540632291        7.71478179046127     
   6.65775938327867        1.00948923552504        3.83456621817549     
   3.07033598469465        5.51252095411223       5.414218757160770E-002
   2.40582057730398       0.882636866877931        3.90043456591783     
   6.58740862478597        5.17479353049805        3.86231818616308     
   2.59839135252302        4.88986028174905        3.82838939214642     
  0.824508939967524        3.08952054117589        1.90240794992096     
   4.85642152815067        3.27562038039167        1.97485464226223     
  0.820305610362335        7.13323005026046        1.85318033428360     
   4.85875173418616        7.40720131495837        1.96836407054212     
  0.769002209249112        3.04501744582578        5.76212518386439     
   4.81566119220719        3.24325029821982        5.79133987810517     
  0.734279176530932        7.13297885816655        5.77285781532664     
   4.79442136143025        7.39713936827000        5.74410444378388     
  0.971996077494331        2.59102558255318        7.67722660222578     
  0.433017723099946       0.960638886002117        2.14606597951225     
   7.09115187422697        3.84527554032555        1.57113982441734     
   4.37258079887746        3.40282676590452        7.74296281202728     
   5.22755384219671        1.39828249522234        1.65298093899514     
   2.66335519662532        2.80609714854760        2.28600693940890     
  0.310634326922732        7.39958173948423        7.76568627744423     
   1.15049372285984        5.24172499175555        1.56784571348881     
   6.78398267550648        7.09657017322895        2.31469000901333     
   5.08127717626793        6.98397598545531        7.75311109848823     
   4.49890600664223        5.23413473712676        2.23564918052160     
   2.92566846778867        7.70813048688535        1.61808110562176     
  0.651763309327612        3.57744266426284        3.83412422726890     
  0.395905593635857       0.808146847110487        5.42183941069179     
   6.92831825449838        3.79949271785346        6.11504467474690     
   5.36444210335705        3.06904930193284        3.82671846793683     
   5.32085260372577        1.31587570789914        6.04970375502062     
   2.67004762877709        2.68695891459364        5.46513775371831     
   1.17011691110121        6.90250685145069        3.83272516219283     
   1.11349289310893        5.21901721067456        6.09118905104244     
   6.65706591423029        7.02608608560179        5.42255550402223     
   4.50152553640928        7.68336649034997        3.89042505565840     
   4.30774289469672        5.17249719117896        5.47774343366312     
   2.91274740302579        7.72036538194769        6.18401591621175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.766351643040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205138632654997       0.389525085737311      -0.328268147824454     
  7.265396895421089E-002 -0.694447054543468       6.433123645113728E-002
 -1.050629429959944E-002 -0.502500482521471       3.353650916970463E-002
 -0.151948770657963      -0.257166243011030      -8.615728874902275E-002
  5.634085510902508E-002  0.345041416157063      -0.651866401337321     
  0.374712557289118      -0.223656819987079      -0.724801494353537     
  0.118498973114769       0.588919987047643      -8.009383183740965E-002
  0.254993746493917       0.726334970734358       0.311864127876526     
 -0.268573679051065      -0.113989828105734      -9.155879961547671E-002
 -0.191826895007690       0.286941949523462      -0.624002114038574     
  0.109279946674761       0.754163391511585        1.41300677016905     
 -0.224426158394101      -0.120843433720353      -0.193935230102323     
 -0.270133043787103       0.216004704504938       0.373812897119615     
  0.185433134218118       3.749758676655740E-002 -0.184662343570569     
  0.547610152737493      -0.918970076055136       0.336446907112856     
 -0.123939927169924      -0.384023297878892        1.30405416777528     
  0.388066436852410       0.170992480884869      -0.226692589167472     
 -0.250728879823311      -0.835440082090810       0.556192818751465     
 -0.899975236844210       0.164764286701917       0.103271629617080     
  0.105556009068111       0.403318077330148       2.530846246404337E-002
  7.297729006211069E-002 -2.343876737831232E-002  7.841435314707593E-002
  0.707099179252812      -3.291732388352080E-002 -0.194225452358875     
 -2.508567010587810E-002 -0.432690477491322       -1.06669292150534     
  0.331612064872798       0.158084847314583      -0.300132673839496     
 -0.424798272493090       0.261868284840944      -0.162623757559195     
 -6.765130789943787E-002 -9.467751872450288E-002 -0.305236939752413     
 -9.094704962251779E-002 -0.765260693482229      -6.964715898352138E-002
  0.406287030412717      -0.328535955140517      -9.033534934399382E-003
 -0.964848766698244      -0.639368524334741       0.381553520229820     
 -0.409902069120213       0.479872891595790      -0.199085632320913     
  0.402673629510348       9.494005559726787E-002 -0.194848738834282     
 -0.316455756066131      -8.677567894404639E-002  0.482882388196696     
 -0.522472658163817       0.657950332280333      -0.126417292465425     
  8.268931103005032E-002  0.247609689244002       0.118265136251767     
  1.453106606032727E-002  0.104834400536702       4.267344011787567E-002
  8.989702699670418E-002  0.455587841751056       0.354430584844342     
  0.456660119154280       0.197240524232726       0.163891414539408     
  3.019061822671023E-002  0.556495152673720      -0.410092741621783     
  0.507595290977455      -0.645463218550736       0.400622941713039     
  9.997775770636780E-002 -0.194539618456640      -0.285433101206395     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.68107737719733       -14.2076272388261        1.55119417365171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.401539509412861        1.07528440896001        3.89969091112898     
**************************************************
     Configuration num.    582
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.096425881671564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10547967049922       0.498902884443967       3.497585896181883E-003
  5.273621910273536E-002   8.17980568675945       5.253779801677635E-002
 -3.627236855806084E-002 -4.146620333167744E-002   7.71689227605058     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07589470594445        1.72383023692908       4.215810406111947E-002
   3.01823172975316        1.37761790587273        7.71464419472672     
   7.12045201491649        5.72668647548832        7.70541562836786     
   6.65862621525068        1.01871218089958        3.82511517892479     
   3.06241364446152        5.51497197713124       6.149235342637297E-002
   2.39968218360449       0.888425796907856        3.89899904151941     
   6.58926545170202        5.19054545526858        3.86196873408259     
   2.60314300771527        4.89202290733230        3.82993829032035     
  0.821282463920576        3.07847452943341        1.90757315129008     
   4.84858829993117        3.28081060651390        1.97317637736258     
  0.830948933150711        7.13850810032214        1.86677964356582     
   4.85169157650654        7.42585443747401        1.96414991632401     
  0.760976362168038        3.04111991833790        5.74996331195675     
   4.82066519578714        3.23799545751604        5.77488266938716     
  0.738019369730278        7.13228923782571        5.76133845563363     
   4.78850800055591        7.40506443815182        5.74890505272809     
  0.993703283849328        2.61503032280931        7.63523669937416     
  0.434756622435496       0.956876524810680        2.15683737586670     
   7.09863255838433        3.86604079181700        1.55084198206561     
   4.36629212424186        3.39345809766108        7.72879786698156     
   5.21889006148702        1.40950073851842        1.65341681895471     
   2.64686632258783        2.79931352342976        2.27689738146971     
  0.292011560112094        7.40644316214940        7.75464657015012     
   1.17442593830044        5.26439601175599        1.57314621381543     
   6.77248124064908        7.09494198312875        2.30144126312459     
   5.06418410783892        6.98216330865470        7.73005692740591     
   4.50152758732140        5.20074311695814        2.20810689175283     
   2.95960951770332        7.73683219166975        1.62088782221288     
  0.644672712174661        3.57254503271973        3.82535328499580     
  0.373913097405934       0.808688563561867        5.43464264204071     
   6.95960737657222        3.77690901499934        6.07097310033635     
   5.35121300182642        3.09906145421916        3.82262421315853     
   5.29569543986741        1.31865723726931        6.04084934784765     
   2.66399630293076        2.68289144011985        5.46183430415924     
   1.16116828640995        6.88147951340262        3.82810612551953     
   1.14413905659276        5.22483660534900        6.08368480365463     
   6.66379099100233        7.03482104194588        5.40863372982581     
   4.50938090534144        7.69473656106700        3.87360527446478     
   4.32221778029402        5.15747248806775        5.48118116309337     
   2.91829025625362        7.74717523137531        6.16540392097918     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.858043768276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292572466920294       0.460824729045902      -0.382318593581504     
  0.142921585367852      -0.559228928743587       4.670374510758270E-002
 -3.913729850023720E-002 -0.447693296385355       1.995769416049543E-002
 -0.308412405403155      -0.230361295662783      -2.475309195046011E-002
  0.233889413591221       0.182476572966307      -0.761385664337999     
  0.490320446074422      -0.184756458546194      -0.676458728928621     
  7.156763762567170E-002  0.530299058501658      -0.179521144637892     
  0.263637954538674       0.554769315827838       0.339786142120448     
 -0.280215997924760       8.131083563573005E-003 -0.340165895433129     
 -0.177445927428658       0.157763840295844      -0.789518533255891     
 -6.118152401440375E-002  0.758679353043830        1.02896845978500     
  3.653467722775283E-002 -0.223542536566840      -0.315529638425599     
  4.210568182083237E-002  0.210916304051300       0.214449041634225     
  3.259068825535099E-002  0.115581920248990      -2.336832650575015E-002
  0.460732510538634      -0.908025957989717       0.491263136436234     
  5.077165582084049E-002 -0.367123038570691       0.964876286126963     
  0.149449508154208       8.951200753624491E-002  0.353121438834844     
 -0.270964551753011      -0.798899718708455       0.465166312218173     
 -0.879423658398184       8.074972155384107E-002  0.101922805822714     
  0.188574775475241       0.470160336910183       2.170970226737661E-002
  0.238623519336805      -6.173918150915823E-002  6.596719884963173E-002
  0.857529324860009      -1.371449662319550E-002 -0.104015679854475     
  0.158009412613310      -0.559770548114114      -0.778580583038885     
  0.225932742082206       3.428596655011013E-002 -0.294901428233193     
 -0.351860174740252       0.301777740891055      -0.178886370463507     
  5.457237281051351E-002 -9.864737431894331E-002 -0.143330651444441     
 -0.201049336816348      -0.346333754173391       6.796867766236854E-002
 -3.080720695171472E-002 -0.428920642552224       7.745677037964468E-003
 -0.876700949742588      -0.565074354808289       0.372834218624494     
 -0.307645459777464       0.369112253722331      -0.354609087104271     
  4.041700649474052E-002  0.280252703358381       3.056658857064213E-002
 -0.218492177695039      -0.310468802550900       0.444300843694881     
 -0.318922348668259       0.630858055034804      -0.127927545385849     
  0.103620350533754       0.251884954818995      -5.916160615922079E-002
  6.691447451825409E-002  0.268296116273843       4.928563941631574E-002
 -4.495626664804777E-002  0.489596899164245       0.336387174703304     
  0.361404485940513       0.204237534376230       0.264997895825566     
 -1.099750137544019E-002  0.475557907277351      -0.118160391906166     
  0.445704371923696      -0.476756424957908       0.293509521954927     
 -5.403665304681306E-002 -0.337182969091121      -0.305366630058034     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.29582069322027       -10.4431461363974        2.60110001271528     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.05032042206348       0.473337485824088        4.30035624381320     
**************************************************
     Configuration num.    583
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.096425881671564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10716904354345       0.507129677119416       3.974793943954669E-004
  5.272137025417665E-002   8.17866125189121       5.413164888743097E-002
 -3.624641122633894E-002 -4.143652917369293E-002   7.71136989246686     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08034022105170        1.73319480404191       3.410497452754970E-002
   3.01548671597054        1.38231409658616        7.69922007288075     
   7.12330626109159        5.73342884969831        7.69765512137307     
   6.65938799660709        1.02747556878713        3.81592239807741     
   3.05512456776967        5.51764443057185       6.850290624239121E-002
   2.39377423989663       0.893693673485856        3.89677997621412     
   6.59215938639935        5.20687560035679        3.86269531063021     
   2.60886728788561        4.89445265391786        3.83294181772069     
  0.816377436970014        3.06600257698001        1.91180410649602     
   4.84087956327328        3.28642498028259        1.96901749156324     
  0.841448481090410        7.14726413534656        1.88409639358211     
   4.84493334745728        7.44398178305011        1.95998836738617     
  0.752333097409724        3.03908751133104        5.74053098190394     
   4.82631934176332        3.23235151537238        5.75913194396379     
  0.744106459679899        7.12845354708498        5.75290088200889     
   4.78419833128854        7.41120385891832        5.75899076972253     
   1.01846792422289        2.64155847684073        7.59984139863274     
  0.433237148446435       0.942022409664499        2.17509870038157     
   7.09478236113294        3.88919075088685        1.53427345024821     
   4.36455743331764        3.39060912602572        7.71620149431101     
   5.21520752790643        1.41939265724533        1.65761248075680     
   2.64307951527319        2.79280082847190        2.26489344901825     
  0.274275458909931        7.40647552332314        7.73198196615394     
   1.20062537077893        5.29001846578055        1.57315353159630     
   6.75468734442723        7.09749479907948        2.28466402599601     
   5.04964035475934        6.97709010423499        7.70877379546854     
   4.50157840205150        5.16264352346650        2.18139422746859     
   2.99510579809595        7.75854954258791        1.62277209021539     
  0.623896108560029        3.56016482317226        3.82263600566693     
  0.347901065368088       0.813874332156924        5.44315532213121     
   6.99360396606131        3.75969397864739        6.02807976221695     
   5.33445262458880        3.12660202046400        3.82742964673003     
   5.26824029240050        1.33277690736544        6.03106017797840     
   2.65908727190719        2.68372155200763        5.45861470318260     
   1.15314139560197        6.86485947716762        3.82510721713884     
   1.17422990667810        5.23905874640782        6.08306729006278     
   6.67394726662137        7.04640024465770        5.40100915052414     
   4.51594270009751        7.71237117341097        3.85608971592625     
   4.34258216390191        5.13486111686486        5.49163183394785     
   2.92514440367500        7.76919106812300        6.14162359954813     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.898130319183     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.397528704333982       0.476062266800509      -0.465018797141409     
  0.262724449565049      -0.398395813934661       8.950090727695890E-003
 -8.369435887993963E-002 -0.359265702518407       4.569189038842686E-003
 -0.486133115917637      -0.191188893263045       7.542867080925396E-002
  0.432166986924347       7.661552792908962E-003 -0.872778858146924     
  0.628916416414137      -0.105255357178494      -0.577599312297823     
 -3.255145002444987E-002  0.454047039270583      -0.259461442341346     
  0.265154500900421       0.337701815439162       0.381376328498724     
 -0.270269798865142       0.155150180530939      -0.486391007951947     
 -0.105448638578608      -9.053917199337914E-002 -0.834675718829984     
 -0.246495532776016       0.668315005004739       0.529548927224292     
  0.364984725759247      -0.314618088852287      -0.415802316195770     
  0.455914922950441       0.160948196704843      -7.642862273795861E-003
 -0.137803456414635       0.227667947088100       0.174110464676116     
  0.319145062391855      -0.714334930611428       0.592207103531188     
  0.237030689976274      -0.315035694378993       0.522045173680270     
 -9.641577105112654E-002 -6.582090255900231E-003  0.944645881901780     
 -0.260150415966691      -0.662738659665035       0.294091704925481     
 -0.672150297594608      -6.266509339381178E-002  0.122200008983731     
  0.237177189916908       0.449795441503307       1.042620059615212E-003
  0.376584251322517      -8.782573465538242E-002 -4.147403618789038E-003
  0.758632057726089       2.227509271311565E-002 -1.025693890048589E-002
  0.335795074468127      -0.582133012115536      -0.332804198898963     
  8.067640393444001E-002 -9.054244585031883E-002 -0.187987530206261     
 -0.176922467225816       0.287577810997508      -0.155944453226072     
  0.145549264411688      -6.839411417942919E-002  2.444475744206221E-002
 -0.330562954844478       0.199376842822424       0.246671572688590     
 -0.584599372881864      -0.459187518492194      -1.571347744622464E-002
 -0.624078157675210      -0.440156819850494       0.212904151743875     
 -0.146277364872893       0.177852685801550      -0.442739132755934     
 -0.433181084239445       0.444420195175890       0.295006546488183     
 -0.113359490061745      -0.482166901124600       0.257529870203113     
 -8.949909868190416E-002  0.467702181387916      -6.749507644189887E-002
  9.244209700590494E-002  0.242930318465713      -0.232364627179357     
  0.119743621267614       0.347300035275949       5.851186467975312E-002
 -0.148727049983094       0.411591537733943       0.249175793695798     
  0.233511354324767       0.186875618309993       0.315585097871003     
 -2.785239883167998E-002  0.348654391099030       0.228171040038173     
  0.326323043548020      -0.214031146536216       0.112000491953278     
 -0.216862997176429      -0.434214449531528      -0.260197137107265     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5502643147685       -4.90817916571750        4.58147636490999     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.15345357500857      -0.267663086250907        3.98587628282559     
**************************************************
     Configuration num.    584
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.096425881671564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10908963354789       0.513635024746701      -2.098640650120054E-003
  5.270575648439107E-002   8.17739445667201       5.571958028154820E-002
 -3.622114951939301E-002 -4.140765024688491E-002   7.70599550201593     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08498621098964        1.74207113463233       2.585006424809511E-002
   3.01286036736010        1.38608663626675        7.68352945728911     
   7.12532242457539        5.73788816850713        7.69059805209982     
   6.65944184504905        1.03496255483247        3.80660379394352     
   3.04804701971560        5.51894712375360       7.429851874846435E-002
   2.38871514818442       0.897672275387632        3.89367276886967     
   6.59480016137738        5.22283373576034        3.86358669420725     
   2.61490475981908        4.89767797451538        3.83686381011091     
  0.809493721066939        3.05435243248406        1.91365664267616     
   4.83396397664718        3.28995904790239        1.95988140340215     
  0.851174301946320        7.15841606922185        1.90336037913333     
   4.83988844261789        7.45926753182390        1.95521678853771     
  0.745797681814407        3.03741570707257        5.73114864832434     
   4.83210210161108        3.22697050054650        5.74455604276461     
  0.751375909639994        7.12164871428189        5.74726646700279     
   4.77970797573159        7.41492537175546        5.77166222505944     
   1.04282139643184        2.66802015884501        7.58056960788229     
  0.428198085167068       0.916919716976763        2.19681669503734     
   7.08045011963602        3.91011679676367        1.52036590477823     
   4.36788231582831        3.39205993607656        7.70130431070784     
   5.21667158580572        1.42678290863349        1.66343476811195     
   2.64789084521330        2.78555246556893        2.25129511252456     
  0.262464714183085        7.39842929447674        7.70392817627042     
   1.22989692991695        5.31567721423606        1.56828478770279     
   6.73268263862077        7.10228838920376        2.26686095943889     
   5.03899862284994        6.97079870306562        7.69040980302863     
   4.49880536322246        5.12796242765403        2.15814044153141     
   3.02149489152998        7.77302349183293        1.62443111022925     
  0.593597045434332        3.54045068742804        3.82415152021952     
  0.319416958657760       0.823097998817271        5.44618067040889     
   7.02412375018637        3.74933431985702        5.99220973256726     
   5.31740533878040        3.14559910676784        3.83777888884038     
   5.24011629354788        1.35515709507799        6.02166263894697     
   2.65237852247607        2.68712024653442        5.45247738572018     
   1.14616803478294        6.85395376408035        3.82404708761984     
   1.20129966860510        5.26008087071615        6.08295266502463     
   6.68518084383824        7.05980830519633        5.39879797514786     
   4.52032671301363        7.73414728012533        3.84276512383792     
   4.36605485171056        5.10880534507807        5.50498485030876     
   2.92999724861818        7.78486759406989        6.11355194320662     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.832563342643     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.493823726516496       0.422492011920130      -0.557205815604948     
  0.398232424229520      -0.256397350272630      -2.052116001742442E-002
 -0.125613685198945      -0.255613145462261      -2.595191231346798E-002
 -0.659907530139317      -0.146347980084168       0.200556592953849     
  0.636023240799452      -0.137206930010199      -0.969139399939423     
  0.757607796907819      -1.646932457343669E-002 -0.479202520817384     
 -0.176256450375714       0.354280901830402      -0.304812659300805     
  0.272974422254062       0.115427742011037       0.405488900722873     
 -0.217738787743989       0.287344886799976      -0.530473687758456     
  4.917808656534233E-003 -0.383217776480050      -0.739499120377399     
 -0.374169422573229       0.465151764873551       3.471813380789368E-002
  0.630149426862665      -0.362060888891345      -0.459941037230149     
  0.851720539244532       7.064495595409885E-002 -0.141965786207077     
 -0.291677831781183       0.371462819144866       0.376594312783587     
  0.140401320873939      -0.363415104583856       0.626773145681022     
  0.446161843588124      -0.235022915613138       5.210121485862388E-002
 -0.319929747740661      -7.784974084720489E-002   1.33465622250529     
 -0.238543844103834      -0.414841016905887       9.135742550872018E-002
 -0.357472834346951      -0.228517909350997       0.166940036128184     
  0.237498854767275       0.372510192488090       2.348428690237549E-002
  0.469770176073775      -0.111171548546374      -0.121678761271317     
  0.500467108548274       7.440444543060368E-002  7.584170518596892E-002
  0.441872112863353      -0.485719911520834       0.115341262629784     
 -0.117806895596415      -0.201722197762625       6.758954275007065E-003
  7.844261207447067E-002  0.225409242478530      -0.107872529613632     
  0.190683094327704      -2.122955473767122E-002  0.184744148933242     
 -0.457660722205280       0.761158953300661       0.429169659499121     
  -1.08842921089645      -0.435061819412173      -7.172958539702554E-002
 -0.295561203591860      -0.288964592728176      -6.559129814896722E-002
  5.303257067900655E-002 -5.398127526557367E-002 -0.447869109298921     
 -0.917180791274922       0.581564248162472       0.558670993727642     
 -1.515110920985949E-002 -0.565691199326698      -7.441752145767083E-002
  0.141439455222198       0.142668720976113       3.398850722901398E-002
  8.012438040268280E-002  0.238786068249123      -0.357098567144107     
  0.165708468158689       0.342806252936637       7.467325256240148E-002
 -0.213334011568197       0.212281389119778       0.140063954397709     
  8.984225689945964E-002  0.137979421057876       0.322469641486706     
 -2.277002875482340E-002  0.197883161618476       0.500240336721403     
  0.170399552050301       0.140134884222851      -0.106513399770555     
 -0.363846210721879      -0.485843451479716      -0.148560707961437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.6956172057929        1.93879335265076        7.54756686681462     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.54590327124256       -1.13742247489592        3.25336476714126     
**************************************************
     Configuration num.    585
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.096425881671564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11150862362839       0.519114741168415      -4.516462207796480E-003
  5.269104099436957E-002   8.17641650786067       5.751597540047670E-002
 -3.619716320640184E-002 -4.138022933749221E-002   7.70089244972533     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08916502664479        1.75077827505846       1.636901012981196E-002
   3.01095458610966        1.38935495142888        7.66834482491417     
   7.12757355291417        5.74118355138826        7.68402471012512     
   6.65941925716250        1.04171475941931        3.79758257842967     
   3.04137008117344        5.51917912778254       7.827752896203777E-002
   2.38474098293122       0.901334145895765        3.88974946595067     
   6.59730288235047        5.23833616457598        3.86389512922503     
   2.62214190399000        4.90110881781247        3.84185002676073     
  0.801853275993540        3.04431182644256        1.91343855762528     
   4.82835458511988        3.29086834380216        1.94753375510463     
  0.860639874830463        7.17160744071755        1.92296391367344     
   4.83763743355036        7.47294989836680        1.94857780056068     
  0.742684450814308        3.03507743067379        5.72024579262074     
   4.83675828033405        3.22293590590920        5.73171130501645     
  0.758660374256292        7.11342630618727        5.74434012264398     
   4.77775019689229        7.41682671687760        5.78490320856518     
   1.06215709352348        2.69238088108980        7.58287875503808     
  0.421391945790040       0.884224344623237        2.21964747677775     
   7.05911025151001        3.92569929989845        1.51072542748758     
   4.37512140027707        3.39885275877595        7.68613619793840     
   5.22532480252832        1.43349233091000        1.66878861811382     
   2.65736640524222        2.77916820505874        2.23721538794542     
  0.255441280946669        7.38592328675710        7.67689476151210     
   1.25984538982091        5.33644082148219        1.56376209893027     
   6.71080823875040        7.11064164203335        2.24949558604941     
   5.03270893481659        6.96081169290287        7.67643444176121     
   4.48885838258743        5.10586103302801        2.14275720929614     
   3.03315185988284        7.77966851254206        1.62618778013912     
  0.560692891775829        3.51557924666355        3.82703358413731     
  0.292836806840669       0.831651235713329        5.44219277629692     
   7.04284852487237        3.74636601761902        5.96587607219287     
   5.30137237389009        3.15506887589660        3.84724784089926     
   5.21564067401583        1.38154051079998        6.01097020647267     
   2.64526449217013        2.69409506528399        5.44272225769411     
   1.14133190609203        6.84871421499795        3.82429842323731     
   1.22365239577759        5.28518480611689        6.08431720373106     
   6.69854057334972        7.07717007762797        5.40365395303184     
   4.52382532821501        7.75849889828024        3.83863696780291     
   4.39260463953537        5.08317277160686        5.51633905734071     
   2.93106837727768        7.79514180473733        6.08349522096550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.702297487907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.558048620293357       0.331390322376353      -0.632774242078139     
  0.509787416257524      -0.147952040985994      -3.037131391504820E-002
 -0.148228831989771      -0.172764064756461      -5.261857164932021E-002
 -0.815242006075442      -9.993871616659995E-002  0.326352337571701     
  0.815975560102496      -0.238303953408197       -1.01264575378488     
  0.867853905917070       3.782332610269566E-002 -0.408745421306199     
 -0.339720802274526       0.241733357709573      -0.316863820705042     
  0.288025501281942      -5.163752561485570E-002  0.374331773805535     
 -0.148680501727650       0.408058805574649      -0.509834292862482     
  0.104152478921237      -0.527343616068051      -0.562474751307115     
 -0.429178955681481       0.106277704804947      -0.429765250563226     
  0.711084938824779      -0.385883920311775      -0.403497219894175     
   1.04322287778143      -3.208325245894138E-002 -5.450554145670078E-002
 -0.383914238337684       0.539478542502715       0.542756966770170     
 -4.545537317679860E-002  6.877326164522171E-002  0.596498525915181     
  0.603235164261316      -0.130141043316806      -0.373384576240321     
 -0.497357934028474      -0.120701793902878        1.34924735657770     
 -0.220619527950988      -4.017680140159142E-002 -0.105822262791672     
 -2.715081245806080E-002 -0.368364107578326       0.220094823277950     
  0.192833459282359       0.243262551596467       8.351058945007896E-002
  0.490172086589497      -0.157987757531331      -0.272868414027921     
  0.207655411285109       0.106208208660894       0.152694416103167     
  0.481281469379465      -0.310665516667598       0.489960737722130     
 -0.353657085697338      -0.257884323710712       0.233109542786957     
  0.347971244743030       0.125476353939383      -3.839259455590133E-002
  0.187702861968606       5.877628494591147E-002  0.317457299232978     
 -0.519499298865729        1.13422183506535       0.579234995491044     
  -1.36905084463913      -0.359462402220467      -0.138829014594967     
  7.236502924667181E-003 -0.143664695434151      -0.358269752310759     
  0.257360527629426      -0.222311714508307      -0.368855600626421     
  -1.17976176743287       0.668924703267246       0.763177599324637     
  7.826500830348722E-002 -0.566009471252788      -0.449643957821135     
  0.337701722199214      -0.311808563601250       0.182497722118910     
  5.766420781906690E-002  0.238608900283567      -0.392815611228641     
  0.199943447143753       0.270004234924490       0.122113589529047     
 -0.243518490682046      -0.101335515619773       2.639399132863998E-002
 -5.631479941276922E-002  4.047457902756167E-002  0.274955837043671     
  1.008222747924067E-002  4.504437333595102E-002  0.585116469808627     
 -1.291629694806848E-003  0.562754036787574      -0.318350246429911     
 -0.440870614351178      -0.497666969145741       1.978057092624052E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3708334255581        8.94766081223613        10.7964673217116     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.81544507274915       -1.98124085848527        2.48517159457168     
**************************************************
     Configuration num.    586
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.096425881671564E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11464166123191       0.523819127442089      -7.834931263035104E-003
  5.267506574802418E-002   8.17517189636858       5.921218109749946E-002
 -3.617166549360987E-002 -4.135108061119930E-002   7.69546784938284     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09316093655815        1.75949309482507       4.669242769012682E-003
   3.01056386235486        1.39256043732016        7.65242012318556     
   7.13039218311613        5.74359362322417        7.67613221402904     
   6.65877137402523        1.04772322591956        3.78868961325469     
   3.03572141798438        5.51804337475344       7.966749979846004E-002
   2.38275037099703       0.904293798063960        3.88455676285808     
   6.60008790622870        5.25320715245895        3.86248271935580     
   2.63070755979713        4.90388040246472        3.84705786126839     
  0.793357284602253        3.03525331643519        1.91014647813268     
   4.82358839441809        3.29012617349126        1.93200954908100     
  0.868671167117085        7.18502631427912        1.93977120258294     
   4.83812444406722        7.48346531530747        1.93946675892468     
  0.744314577471609        3.03278897848917        5.70914406319829     
   4.83924507095552        3.22024167470777        5.71953496646659     
  0.766165265658587        7.10482834400219        5.74350155448054     
   4.77946577755108        7.41730883454216        5.79456775664506     
   1.07426769261173        2.71542711177659        7.60818135110582     
  0.412328805277541       0.848820126306873        2.24200652088474     
   7.03636458126828        3.93520020945949        1.50285434102937     
   4.38709656896908        3.40761283511696        7.67157769401231     
   5.24207520347016        1.43538037472813        1.66973207072559     
   2.67080882075389        2.77424815644813        2.22372027635568     
  0.254896312343943        7.36991021407286        7.65674980550866     
   1.28504108377638        5.35397751115353        1.56137364428907     
   6.69430144621796        7.12017686326492        2.23036606415617     
   5.02979529563091        6.94896097428101        7.66616264485664     
   4.46971616995585        5.10213959473508        2.13740967492638     
   3.02346390066538        7.78146954265074        1.62535263457125     
  0.527922557911831        3.48700392905273        3.82635168292817     
  0.269369409361022       0.835571965986898        5.43025291152494     
   7.04276147527102        3.75316436355821        5.95003118366427     
   5.28760482686975        3.15784973368932        3.85200400718892     
   5.19656605927951        1.40479767805123        6.00105217454181     
   2.63895548645354        2.70611610978431        5.42569602937866     
   1.13835577308978        6.84569504044678        3.82771260861219     
   1.24194581183180        5.30772808603990        6.08616606392275     
   6.71036876262866        7.09516054214168        5.41212085854335     
   4.52628059832065        7.78300866597972        3.84454915545337     
   4.41918515461231        5.06380775965770        5.52359038347276     
   2.92682348210730        7.79785083103067        6.05351123331747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.607562056444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.592683118798680       0.215590471451272      -0.667888200409900     
  0.575912182330615      -0.105531713471199       6.555667848489790E-004
 -0.149049181382040      -0.119650233449565      -6.353646760734653E-002
 -0.927346057407434      -5.574790821407966E-002  0.420218035367935     
  0.932650252556942      -0.274345040683731      -0.981115005061066     
  0.924603764012245       3.695128664312681E-002 -0.398644707176709     
 -0.485904696573135       0.122247396343968      -0.309236049488516     
  0.285937909774492      -0.139378846716127       0.276743061709047     
 -4.556148069116370E-002  0.516185778456375      -0.386728706409740     
  0.176698625696052      -0.448315108052608      -0.320911066041208     
 -0.384586875573820      -0.369750143321927      -0.787217070801974     
  0.498249934250146      -0.374474250642587      -0.281618641481610     
  0.818062750472222      -8.246638960981630E-002  0.197700260693832     
 -0.390088076232907       0.724939696880052       0.662109014027134     
 -0.207525610951899       0.484346403475937       0.529226948939166     
  0.633870691987980      -2.895376894598812E-002 -0.674736182472791     
 -0.599587528717487      -0.166298419748756       0.936701407526881     
 -0.223509290986575       0.440558309870506      -0.264501185514490     
  0.229069540753796      -0.461112291294692       0.268554829202975     
  0.106513850269891       0.106322828045418       0.147374629195081     
  0.418970877886463      -0.145958600514902      -0.415239413624358     
 -7.197963496710556E-002  0.108078699993388       0.211012470976769     
  0.453589567301500      -7.808071451757083E-002  0.708266333696894     
 -0.564532977460009      -0.312339969087195       0.431815584910498     
  0.538104841905243       1.658609895541875E-002  5.710830298306576E-002
  0.143554089533754       0.154382369859887       0.411080135165214     
 -0.469139396776461        1.15849917967374       0.651547228242362     
  -1.23379858137209      -0.271176407575506      -0.164510302905585     
  0.243064069364128      -2.630628799739334E-002 -0.549129890318710     
  0.448678571610654      -0.261554057925656      -0.198257145002853     
 -0.979346380343072       0.659716968108387       0.861203898123295     
  0.146595232964581      -0.521246264879928      -0.791806237253835     
  0.469167930696019      -0.768940975258323       0.335384366580524     
  2.519747294462915E-002  0.233430658273115      -0.301561991810554     
  0.215746224301919       0.167947833409615       0.167723001886826     
 -0.260776245462352      -0.476127579987024      -7.504325147094756E-002
 -0.165093024195416      -7.523387201507502E-002  0.195220176855466     
  7.143579104774352E-002 -9.496995204823697E-002  0.442580697782322     
 -0.163909879173341       0.951409361899450      -0.491550485770351     
 -0.418161394978568      -0.463597895660441       0.214623892119157     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6296431321445        14.5303301594885        13.8588177722104     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3029240086545       -2.65112059542586        2.07600378519859     
**************************************************
     Configuration num.    587
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.111620456410236E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11806452709110       0.529043750611274      -1.102273452064288E-002
  5.266050865206848E-002   8.17416119433788       6.092915639890414E-002
 -3.614891129749450E-002 -4.132506824530196E-002   7.69062692811841     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06097613530152        1.72777115193739        7.68161045052462     
   3.01132103384418        1.39583279447606        7.63741290162568     
   7.13300672131521        5.74689765533627        7.66909806827936     
   6.65689215061705        1.05454394683925        3.78069794042018     
   3.03164646486619        5.51631300822103       7.989471879380761E-002
   2.38245521545256       0.907469422893509        3.87908512773287     
   6.60239380457767        5.26867946497864        3.86089918676309     
   2.64072331002271        4.90678490380047        3.85308967837908     
  0.784595717745322        3.02889966201091        1.90588849529729     
   4.82070492325779        3.28836423545989        1.91494007222888     
  0.875147994284335        7.19718111848007        1.95162986038930     
   4.84084530639050        7.49322447817536        1.92886961858366     
  0.749932769457940        3.03100215396834        5.69943958549360     
   4.83986393783268        3.22033186786655        5.71059945776670     
  0.772140740345245        7.09869017381456        5.74628968342979     
   4.78463575531305        7.41790920270291        5.80121619766175     
   1.07742607147754        2.73604681082122        7.64913896350699     
  0.401868743896910       0.822195704599971        2.26099159274226     
   7.01867715314733        3.93862108140257        1.49879717745649     
   4.40141768764131        3.41809835759836        7.65771138870304     
   5.26629428837816        1.43191869788032        1.66528230241134     
   2.68300707858628        2.77024757192369        2.21386939555679     
  0.259788619142933        7.35135910197321        7.64905843270602     
   1.30236651284263        5.36847720329167        1.56312744657443     
   6.68631402509245        7.12951400611563        2.21425224971368     
   5.02977786737446        6.93841443576597        7.66219230700277     
   4.44163602883757        5.11562825957161        2.14232128246992     
   2.99657684881384        7.78058242061814        1.62045535780922     
  0.498234843059511        3.46061110773900        3.81855670357931     
  0.252219710403407       0.834839699952476        5.41566003150665     
   7.02492475750211        3.76979762462433        5.94770657931019     
   5.27783555150473        3.15253660375185        3.84645589983958     
   5.18430043208525        1.41869563847330        5.99682241545508     
   2.63443598420210        2.72214935436388        5.40473566437811     
   1.13997112925065        6.84543261743680        3.83653931788288     
   1.25697790012423        5.32375972585993        6.08817768523033     
   6.71849766099549        7.11402766385386        5.42309650942360     
   4.52913228096911        7.80872921147512        3.86026371203496     
   4.44276392262512        5.05790378852899        5.52547671640924     
   2.91592669020613        7.79667364294211        6.02689955796289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.584283677759     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.588229092333609       0.100383416601968      -0.638166593732279     
  0.575535913588536      -0.119342526843470       6.848889484972343E-002
 -0.119193745131650      -0.108620343327102      -4.128319955200602E-002
 -0.967973038480554      -2.602367130066808E-002  0.470280708340265     
  0.955260800335495      -0.242495571176704      -0.881510081000559     
  0.920132007392001      -1.801081519720225E-002 -0.445779105822027     
 -0.589106618631975       1.438945531333543E-003 -0.300546870513562     
  0.234888913671169      -0.147461313906336       0.128412437197146     
  6.214157139643354E-002  0.601442896767232      -0.157298083409573     
  0.206123642456486      -0.184523420635740      -5.592539255342983E-002
 -0.300021945848226      -0.830305054864926      -0.977898201986378     
  0.122143489556751      -0.361608486845265      -0.112227437174539     
  0.258196110769644      -4.050298230171798E-002  0.447138917515946     
 -0.304227897864550       0.866563463723284       0.645293992718455     
 -0.305250014272869       0.785479343711008       0.445292891140751     
  0.517975072288851       6.099459269324041E-002 -0.835016038557648     
 -0.590141440576167      -0.240574655698153       0.229043004212088     
 -0.237068876597225       0.856243536279288      -0.370577285880910     
  0.347827491241934      -0.473021019535766       0.281336106392987     
  1.970689966143344E-003 -1.247014392860424E-002  0.211109958541996     
  0.259980626273940      -5.467722164174022E-002 -0.534402455688295     
 -0.254592797618058       8.737649759350188E-002  0.235103925510011     
  0.380544999021585       0.171583258425350       0.756470748454882     
 -0.700503591020372      -0.374511628231361       0.557290742687891     
  0.597105483890003      -7.179411895396215E-002  0.151432466085603     
  6.999728460312249E-002  0.242611602089590       0.436262872467375     
 -0.297634894483746       0.866072038351092       0.631177539847875     
 -0.768664087860436      -0.174676667774480      -0.144651344301647     
  0.391105393217287       5.112710879862713E-002 -0.516722172781504     
  0.589595129248866      -0.174348437595560       2.031332499398053E-002
 -0.416420598344602       0.555308357124966       0.826286012195577     
  0.164384933776982      -0.423596532977834      -0.910726067440733     
  0.508093524261357       -1.01597350460206       0.446240494704656     
  5.532844562842573E-003  0.224125616336182      -0.121679641015752     
  0.198626934749301       7.901506092593795E-002  0.146794938783058     
 -0.289811665114006      -0.822222880659829      -0.146292961368023     
 -0.210951384308505      -0.190791072778636       0.114565477526542     
  0.140437416824019      -0.210810066254294       0.127689387808228     
 -0.272008730156236        1.15438569124364      -0.604676676277137     
 -0.272670150151547      -0.407487633557823       0.419221453891043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.8892261930659        16.5777849623156        16.3132163404262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8168843443095       -3.05203005603328        2.10213986265963     
**************************************************
     Configuration num.    588
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.111620456410236E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12177016357100       0.533664684210298      -1.398779039793803E-002
  5.264593566648252E-002   8.17325986873822       6.280138151217923E-002
 -3.612843424932211E-002 -4.130165909181023E-002   7.68627046668081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06439930672212        1.73617704455023        7.66271885708080     
   3.01330031709022        1.39890584514985        7.62395210570251     
   7.13595880753988        5.74987042795076        7.66327643213514     
   6.65378781823795        1.06121194951727        3.77347472545320     
   3.02901268878967        5.51370195114433       7.905990173479857E-002
   2.38362824606807       0.910438607290435        3.87367450064429     
   6.60417208976064        5.28391710634577        3.85906229966345     
   2.65083223450125        4.90904477791790        3.85929059877541     
  0.775314784441774        3.02533407536538        1.90063925377239     
   4.81978143197341        3.28530351847420        1.89795250895785     
  0.880114467234082        7.20555310697097        1.95908562530005     
   4.84381782067265        7.50134048784351        1.91788515159396     
  0.756683382099901        3.02873820958785        5.69256104200978     
   4.83863586107435        3.22304894091679        5.70480945338722     
  0.775644881238817        7.09575777652222        5.75205206598304     
   4.79270724857451        7.41790995467722        5.80503464096412     
   1.07254597457606        2.75173702730060        7.69241045880337     
  0.387812453795937       0.809540549390443        2.27538060207689     
   7.00726411649141        3.93507732091462        1.50027130568081     
   4.41537711870508        3.42719248673514        7.64767156452895     
   5.29691282033712        1.42700977203210        1.65483659016014     
   2.69074090943452        2.76680904408033        2.20642448971680     
  0.268858351494584        7.33537933846785        7.65331562619603     
   1.30992931967291        5.37748852795819        1.57393092860580     
   6.68888073837703        7.13645540646692        2.20238010330796     
   5.03131650023821        6.93000398394076        7.66473270728158     
   4.41012476030581        5.14272745775939        2.15833020557889     
   2.95858695314756        7.77751364376431        1.61330536879712     
  0.472987542994026        3.43723499151365        3.80398986535746     
  0.244536072009012       0.830526308332500        5.40275976635159     
   6.99687075748912        3.79317568094842        5.95790250593248     
   5.27187655975360        3.14068163890732        3.82859297467413     
   5.17796382086241        1.41791710151405        5.99950533092702     
   2.63129591025988        2.74037765496051        5.38402306535115     
   1.14520998277954        6.84600428289662        3.84945683462399     
   1.26826490559560        5.32867881719864        6.08806015741255     
   6.72087513814692        7.13046603704981        5.43470028658602     
   4.53307083036903        7.83165168183149        3.88005945832458     
   4.46313629784031        5.06789779182048        5.51743333627296     
   2.90180871508970        7.78784739269372        6.00642938476302     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.613004788545     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.545750240292714       5.552727495280317E-003 -0.534903322430672     
  0.503342576808512      -0.187267549991616       0.156342583226626     
 -7.365442296594357E-002 -0.124579693009989       2.720004532245106E-002
 -0.926867897129833      -1.114003516379244E-002  0.471642799542421     
  0.871842699807539      -0.158831288049807      -0.712698456166621     
  0.856427939617238      -0.102443453392411      -0.525487231073299     
 -0.634792969732099      -0.115100088748640      -0.312896451036716     
  0.123182681435956      -9.611320138975323E-002 -4.512966902183881E-002
  0.136599971807429       0.648053388903121       0.198139215304750     
  0.212390286814224       0.160652598437632       0.220316098014527     
 -0.269365286144529       -1.10191900220267      -0.989417154671895     
 -0.198780055412244      -0.385138837116143       7.801332028616625E-002
 -0.369831723520670       8.547433048596424E-002  0.555733236010574     
 -0.143904546373064       0.897398192241830       0.488083051542382     
 -0.313358034021621       0.895328659443857       0.372237404233271     
  0.300368072722089       0.117933453569173      -0.866155839267166     
 -0.475764969484703      -0.340030789819525      -0.588767281888786     
 -0.208581294240662        1.04717959176957      -0.438911081696196     
  0.350749716366672      -0.398686583747922       0.229436366666110     
 -0.104961297837621      -6.948407358617985E-002  0.200044218733437     
  3.518917421934665E-002  3.754953158259544E-002 -0.608953374395994     
 -0.325316058474399       4.717968551114712E-002  0.230518711325803     
  0.295579597304275       0.355453689579518       0.656206151465121     
 -0.723767248305354      -0.433195520329479       0.546901625566555     
  0.505241956692116      -0.119188831013376       0.224227597126938     
 -1.471297028529131E-002  0.296313385384860       0.383111495800329     
 -5.584788563087505E-002  0.418146300268073       0.500784383534035     
 -0.167912295736892      -6.122629397126657E-002 -0.114782644256957     
  0.461576694495151       9.570350984222106E-002 -0.260138549678902     
  0.656302266787250      -1.258132135078827E-002  0.222022785977377     
  0.203373402618474       0.380716203476024       0.684856664545395     
  0.127492935825868      -0.301464705920009      -0.724751025173687     
  0.446327138748261      -0.897249098111810       0.477649235171249     
  3.663253450592384E-002  0.190979725720423       8.440702277364866E-002
  0.151905741478507       4.061973254047615E-002  7.215257505251299E-002
 -0.347852270496674       -1.02451989630176      -0.165239346249580     
 -0.164378505315914      -0.282214445330568       5.412253071663371E-002
  0.192370655670851      -0.274299831359172      -0.240633629235239     
 -0.310338849924184        1.07250212304914      -0.609548997001735     
 -6.724795344039887E-002 -0.319555063369418       0.605738026279287     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.96998000699239        13.9361866362864        18.2534269216589     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2663269031326       -3.14262381643707        2.48205593430181     
**************************************************
     Configuration num.    589
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.111620456410236E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12634147196385       0.537979320725343      -1.681753798545778E-002
  5.263554314884913E-002   8.17271309257858       6.426979429109372E-002
 -3.611015425820777E-002 -4.128076159162952E-002   7.68238142585309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06839583369514        1.74420280262488        7.64345385808989     
   3.01644319144584        1.40146092728095        7.61188558165381     
   7.13940424908289        5.75257060932592        7.65762600587781     
   6.65052745332263        1.06788390077903        3.76684598527761     
   3.02825947760667        5.51110201466551       7.648288812919438E-002
   2.38633148473798       0.913507492097746        3.86754322801256     
   6.60573946151338        5.29952764257783        3.85678658410982     
   2.66106922784326        4.91114735974238        3.86545137195346     
  0.767667683705103        3.02477065841933        1.89681331532855     
   4.82020058322340        3.28240641268621        1.88234440808560     
  0.883959911416163        7.20936436957912        1.96170846066722     
   4.84564357893160        7.50746586670060        1.90702341400422     
  0.763157533999277        3.02578842826631        5.68746640573914     
   4.83700504201263        3.22917427384909        5.70119676730066     
  0.777391528572239        7.09819068442771        5.75863037916727     
   4.80241595452800        7.41833603555747        5.80609693120395     
   1.09686293766467        2.80130463562413       4.356720577896372E-002
  0.372356955021756       0.813530574638378        2.28461481177262     
   7.00256350565837        3.92572300598257        1.50488211294942     
   4.42903938880463        3.43331000325700        7.64059836945284     
   5.33138662866146        1.42120416262471        1.63675639589907     
   2.69532308590521        2.76297972017828        2.20211288773030     
  0.281186711752893        7.32585162155363        7.66812756146899     
   1.30863941505098        5.37842839341809        1.59217140028774     
   6.70125914509298        7.14261722492358        2.19445736811853     
   5.03324196723182        6.92406015190257        7.67421281557883     
   4.37777567025368        5.17518172147279        2.18090766513462     
   2.91716365636562        7.77346710844497        1.60263206146259     
  0.453641628016516        3.41720677363184        3.78500210254264     
  0.247174421571501       0.824728323718483        5.39355515262333     
   6.97080458306290        3.82283409567450        5.97917855794050     
   5.26977809139854        3.12473837013709        3.80108286242044     
   5.17934306972430        1.40531850671325        6.01011176124023     
   2.62951878242787        2.76252332109390        5.36713016079215     
   1.15098639443066        6.84575318563832        3.86493333780066     
   1.27630332548575        5.31976888000002        6.08324233763604     
   6.71827108349469        7.14313471893232        5.44685820905990     
   4.53968608830614        7.85029032057591        3.89745511526593     
   4.48004025209856        5.09457872979702        5.49952102093503     
   2.88760865078886        7.77178352899364        5.99588527443052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.652905916671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.466101273917185      -5.724879044954616E-002 -0.350706348980440     
  0.379164903095546      -0.272721053326615       0.252681580953932     
 -3.804355369793610E-003 -0.147883359822558       0.141453643038575     
 -0.807670537073611      -1.392554221821201E-002  0.408587512431265     
  0.691677795147136      -5.187914910628014E-002 -0.515142426696315     
  0.750283310714189      -0.185505355226677      -0.597645692396643     
 -0.612348476569437      -0.217388563186932      -0.353597693544653     
 -6.279476930093129E-002 -1.784697667664337E-002 -0.203722773673941     
  0.152524270033085       0.643110286918209       0.545054435784661     
  0.237047062205676       0.406429912316298       0.445676893779042     
 -0.340052784649528       -1.10920548435833      -0.835043616667755     
 -0.344822996420252      -0.417682391738358       0.272938224362487     
 -0.869846454644904       0.275498683489553       0.558231013158603     
  4.501653447227592E-002  0.829553570625622       0.264109150812759     
 -0.229280118949414       0.730337955892601       0.359843196212447     
  3.715365760664633E-002  0.126848459264278      -0.767079297081968     
 -0.277760638082074      -0.437823935218999       -1.32712307263998     
 -0.109438517649084       0.920289237579930      -0.478646149169881     
  0.273683699961001      -0.251806624662468       0.141039691607261     
 -0.211080773274744      -4.864283951783505E-002  0.120340918309454     
 -0.230679810964449       0.129197167220812      -0.604731619204883     
 -0.309382962182007       1.642136611940095E-003  0.198430504168209     
  0.217560612899336       0.433885509625943       0.409862762710871     
 -0.652698172318456      -0.454714981365990       0.420550996094710     
  0.303182302193544      -0.143687807627420       0.282700822814020     
 -9.400414568128670E-002  0.307539354339278       0.223187165582288     
  0.212892727781348       1.205923604358698E-002  0.295634391574574     
  0.403906671810250       5.465365387751502E-002 -7.193173243114974E-002
  0.463518781924140       0.131870664655489       0.149086835721103     
  0.644822601382846       0.170524694554881       0.357694916513609     
  0.647486992958552       0.167279669378958       0.448398848503183     
  5.831561899191039E-002 -0.161721835840772      -0.310492053765985     
  0.299987198623209      -0.485844512701458       0.403759648807291     
  0.127234066575468       9.334985883541973E-002  0.248668911034713     
  9.364608589661352E-002  7.194732111748381E-002 -5.532670219713760E-002
 -0.446495934839741      -0.971234947406420      -0.132097603419845     
 -3.067493091807470E-002 -0.333008923263837       1.048281201218883E-002
  0.199013948533462      -0.280135374261854      -0.561590945890746     
 -0.276999043474157       0.735341738773350      -0.511273405892861     
  0.153909588960503      -0.202268690251260       0.717694887073580     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.30384727170783        7.06756058281848        19.6720485803986     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.89423977607092       -2.94586385065554        2.98456457539852     
**************************************************
     Configuration num.    590
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.111620456410236E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13120868365252       0.541863154333718      -1.982115693552666E-002
  5.262700790195996E-002   8.17243862461676       6.571816540403892E-002
 -3.609314645685251E-002 -4.126131844586236E-002   7.67876304149811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07204057583793        1.75227750243607        7.62370506083124     
   3.02039223722648        1.40311803960167        7.60041183652109     
   7.14326080009098        5.75474165944130        7.65246279084307     
   6.64640704736319        1.07414923216566        3.76027118491763     
   3.02906460190693        5.50799675459889       7.259309318145188E-002
   2.38995554092460       0.916131456167770        3.86083030142489     
   6.60743535596485        5.31504368897170        3.85439834193293     
   2.67060372655397        4.91289397162108        3.87135880310876     
  0.760618438073297        3.02572995774385        1.89575637183650     
   4.82167744774643        3.28098552401122        1.86874390368313     
  0.886272781252051        7.20883297361342        1.96154749493020     
   4.84631720702063        7.51207519213922        1.89749619094366     
  0.765845226606493        3.02493030502549        5.68510396738060     
   4.83602808463500        3.23900440083987        5.69920901493059     
  0.778445418773199        7.10429187773000        5.76696575402850     
   4.81290501058724        7.41894105975610        5.80348162669214     
   1.08093025865519        2.80125193738340       5.757516201667274E-002
  0.356976773177836       0.832209369595277        2.28722858811978     
   7.00237252397262        3.91022583181587        1.51115044419299     
   4.44200096634725        3.43859059101613        7.63566196662180     
   5.36181363125880        1.41794672112508        1.61011199723797     
   2.69563941695962        2.75818134405531        2.20177680052942     
  0.293304383215905        7.32374207769740        7.69017708038865     
   1.29930286988234        5.37058148134336        1.61563374940608     
   6.71805341034406        7.14943673375374        2.19352264260162     
   5.03304920222155        6.92060364066202        7.68734119650477     
   4.34968095156054        5.20682584730761        2.20618827787808     
   2.88283663533400        7.76909165633067        1.58826000840284     
  0.439831547859395        3.40023299874519        3.76809118919463     
  0.262988348392549       0.820766493053146        5.39118492069933     
   6.95458716087949        3.85316037213837        6.00660434842097     
   5.26929569177753        3.10673956543632        3.76954576327595     
   5.18487443225498        1.38792215594609        6.02677823908865     
   2.62785581742864        2.78570127308266        5.35481064992386     
   1.15737721184465        6.84582398525241        3.88034072092902     
   1.27844286116519        5.29809686897398        6.07575734019547     
   6.71523547513730        7.14994163644387        5.46140401662562     
   4.55037067873219        7.86551164313213        3.90788129684276     
   4.49372103012139        5.13222994143752        5.47581840631755     
   2.87559938182568        7.75087001624624        5.99649373692811     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.677383339171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348609536773198      -9.217236950669677E-002 -0.125476240711709     
  0.235637279025287      -0.349008120591565       0.334143805435004     
  6.923180552318896E-002 -0.161185098805228       0.279029508971075     
 -0.602340407544692      -1.300793861667698E-002  0.309208032082524     
  0.465162076500527       6.264966592806354E-002 -0.322536448070347     
  0.621691715801750      -0.229770791307671      -0.628649491469470     
 -0.543214588745502      -0.308608886391135      -0.408910478225899     
 -0.297229987541402       4.553833028947315E-002 -0.324952361933451     
  0.175605373571567       0.580982558845137       0.665452509619537     
  0.275351273379780       0.525578920491523       0.595437623151633     
 -0.486003881347601      -0.914498974176585      -0.578431834223750     
 -0.360552923227153      -0.439386040911864       0.452729100987180     
  -1.11173009538680       0.451436154774055       0.505361853172174     
  0.205643350484097       0.703192652157693       4.946106165787510E-002
 -8.491613489096737E-002  0.398702128899594       0.379224288050434     
 -0.228681271002556       9.692462906647435E-002 -0.557184061309418     
 -6.738354554448346E-002 -0.481843827219790       -1.68050392399594     
  3.826442331445210E-002  0.544943556708000      -0.478651231051868     
  0.152307073424303      -5.028190167824598E-002  3.985391118784559E-002
 -0.314693938917931       3.147107119182862E-002  1.779175966004490E-002
 -0.484695293343656       0.176867801613848      -0.500424042131845     
 -0.242226853037469      -2.592045908260135E-002  0.125889362520358     
  0.155768113220448       0.402134295108046       7.957926923885621E-002
 -0.527710485110248      -0.426746193188258       0.218416410364018     
  8.648938023322697E-002 -0.161531114806717       0.317187142834658     
 -0.131060858127191       0.273334682522713      -1.747287102288261E-002
  0.464318614684255      -0.281086213960134       5.441361567353014E-002
  0.822796655067707       0.148254140041283      -7.689982529238384E-003
  0.408752197355854       0.179033457691915       0.576567018824140     
  0.525508523939911       0.304098052087579       0.383918595701779     
  0.844956156251312      -3.503606134109761E-002  0.157089725302897     
 -9.835874324526433E-003 -1.401010864696167E-002  0.181501884378489     
  0.121550539735100      -9.481212887429920E-003  0.238895259344194     
  0.239314929451208      -4.822330849142226E-002  0.354162464300966     
  3.278906654045381E-002  0.149860485070599      -0.190731214688351     
 -0.553345585264487      -0.697904593633228      -5.345988153195781E-002
  0.136338490206040      -0.331118677418934      -4.061463390167133E-002
  0.161183642067793      -0.245203942898286      -0.767580918479474     
 -0.197537687590704       0.302773576240574      -0.346612191951705     
  0.373714936314538      -8.551363856766567E-002  0.727930889881902     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.63950180633677       -1.11339135200122        19.9891592591313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.34520138331283       -2.73951797716335        3.53435555403272     
**************************************************
     Configuration num.    591
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.111620456410236E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13621398694323       0.545292089758529      -2.267923441209900E-002
  5.261345459945231E-002   8.17192599308720       6.791144878430190E-002
 -3.607555041995495E-002 -4.124120283519935E-002   7.67501951090958     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07507159937980        1.76026903781484        7.60356403097451     
   3.02462087865771        1.40362502636547        7.58876758191413     
   7.14732335826231        5.75657411668369        7.64852556531814     
   6.64151996459777        1.08050775797938        3.75412793542189     
   3.03006966314767        5.50432213320027       6.907565543343622E-002
   2.39436236608665       0.918200840685273        3.85335261862948     
   6.60876405437695        5.32908150057232        3.85177820630465     
   2.67900558159401        4.91390148342511        3.87676754532404     
  0.753012765215868        3.02904313368030        1.89821920177156     
   4.82574421262042        3.28184003599922        1.85868823812313     
  0.885939569951941        7.20404288412975        1.96007340585431     
   4.84407189115062        7.51518795269310        1.89137837082163     
  0.764183006264180        3.02616246981565        5.68541579090272     
   4.83626169231134        3.25078899539858        5.69711427985545     
  0.779563186986309        7.11097394385784        5.77778917528985     
   4.82251874228578        7.41900642218486        5.79833808540131     
   1.06404234988719        2.79176450564337       4.396346437713852E-002
  0.343205607684191       0.858620478043701        2.28138239550788     
   7.00329869439097        3.89193481632729        1.52004730561843     
   4.44903127430769        3.44219052185037        7.63229340245923     
   5.38437880607513        1.41815527766884        1.57670758090669     
   2.69233007197985        2.75371882800626        2.20562371394067     
  0.304707309091889        7.32735019234418        7.71448488312823     
   1.28287249302445        5.35443337964785        1.64334820359164     
   6.73636338314299        7.15553901765003        2.19975751126592     
   5.02953097211023        6.92202551185079        7.70059192495810     
   4.32814438957604        5.23223759097981        2.23137356985883     
   2.86405952917757        7.76599984203241        1.57530171620843     
  0.431505938828524        3.38738661906204        3.76179624554958     
  0.288983952973839       0.820373262889358        5.39401588458733     
   6.95249954877402        3.88187866477731        6.03769664970226     
   5.26795193852819        3.08882000651346        3.74048695006287     
   5.19097718494650        1.37167366509909        6.04721094016459     
   2.62855361633303        2.80788663511206        5.34888524368819     
   1.16430702532948        6.84549422068228        3.89569960921775     
   1.27165227199914        5.26746758938891        6.06702880844532     
   6.71481669680602        7.15010332604051        5.47677191568803     
   4.56459348216862        7.87818524819821        3.90726041161285     
   4.50439972318122        5.17298651702327        5.44876651371187     
   2.86991917699315        7.72777217974223        6.00885542246838     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.702593408074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.206527489162707      -0.112202610364603       0.115711765152776     
  0.103649672358100      -0.401562366181987       0.398338526840975     
  0.124702076985812      -0.153142994603042       0.402781617804430     
 -0.335080220531749      -1.606305242784222E-002  0.171696316677612     
  0.241861006169403       0.169712179974102      -0.171164909586685     
  0.475884346259808      -0.220241857451000      -0.612322108237778     
 -0.440418876628398      -0.367419323996920      -0.451595262788565     
 -0.555445430805469       7.197293606183060E-002 -0.393267129901759     
  0.254169642471533       0.456122244470513       0.471586879158088     
  0.285666761352276       0.533186418177743       0.628871595801775     
 -0.615053112986420      -0.644653924841104      -0.262389156760667     
 -0.264741939080876      -0.434866355265592       0.590010512019483     
  -1.10612495866567       0.580194632834681       0.454228972183932     
  0.299677590357126       0.568632991437049      -8.966724555281572E-002
  6.241500517691497E-002  4.878973265659337E-002  0.363768255134746     
 -0.439247943415222       5.589830907927499E-002 -0.319601277278939     
  8.156834395480497E-002 -0.438243200088566       -1.46710260505431     
  0.181748732114883       9.772268701782058E-002 -0.422613384262933     
  4.239576658321975E-002  0.157068730524964      -5.282589506158060E-002
 -0.377682513341722       0.164298615841111      -7.138708108799520E-002
 -0.677759486128726       0.190135582437843      -0.302923212971861     
 -0.188012408400009      -2.511170736984872E-002  2.874982122580071E-002
  0.109153110280184       0.291235994850796      -0.251465130843944     
 -0.380009192884351      -0.355362984180726      -2.418567233492220E-002
 -0.117479237929197      -0.166326383455877       0.317144269542771     
 -0.108208475201903       0.182685465059662      -0.265839727604806     
  0.673474344581775      -0.457215541269099      -0.194219284092382     
   1.00372871950055       0.182391079357071       7.545182131142616E-002
  0.324908948523959       0.218363644662191       0.840243490426639     
  0.330110017774037       0.352209442050483       0.317772575166016     
  0.806184859692190      -0.210083112030944      -0.145303991479933     
 -4.523381397569433E-002  0.109700486360570       0.618298398423836     
 -3.110223978436627E-002  0.355606125651958       4.020880193162091E-003
  0.317653599146972      -0.206700537405761       0.376237360410150     
 -1.150373421208614E-002  0.257105169247264      -0.327406478734845     
 -0.602649008125361      -0.306891324685644       7.413276044968203E-002
  0.265836612942970      -0.270950256477166      -9.111256568979981E-002
  9.249290881244032E-002 -0.196658373331561      -0.802350884012404     
 -9.744207360497889E-002 -7.629149837577820E-002 -0.144851776168846     
  0.540045157512057      -1.919793158745471E-003  0.626246619997927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.31879787966845       -8.14265553246977        18.7258487779351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.15132802344857       -2.70872650277345        4.21218912077014     
**************************************************
     Configuration num.    592
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.124144610679895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14090039826231       0.547904315007709      -2.621390435733895E-002
  5.259815320491380E-002   8.17126822434186       7.027792070220287E-002
 -3.605813977813456E-002 -4.122129916630315E-002   7.67131542284675     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07706368333857        1.76794485881586        7.58377324056025     
   3.02888309045553        1.40341991486136        7.57751636920147     
   7.15202913991289        5.75655574815815        7.64507536422421     
   6.63555878917925        1.08682089591371        3.74829409863327     
   3.03181841938620        5.49972428916935       6.554566776802902E-002
   2.39902928864227       0.919714291876085        3.84499779903770     
   6.60940713642643        5.34133493122686        3.84788494303378     
   2.68655284159133        4.91484041129165        3.88149649559742     
  0.746085137586271        3.03359647257848        1.90327127985093     
   4.83203237232740        3.28443960490989        1.85122646982564     
  0.882552944189458        7.19647630852689        1.95840690474723     
   4.84037497199440        7.51577585924636        1.88735682182677     
  0.758608629613898        3.02853414459678        5.68700336122494     
   4.83825864426600        3.26324647960820        5.69406280325953     
  0.780844191614453        7.11714377108176        5.78966581212530     
   4.82881882121131        7.41883426826347        5.79126290257891     
   1.01498667620466        2.73349376818912        7.67725522494545     
  0.332119512953702       0.887079414932321        2.26825346502575     
   7.00589634535653        3.87391735146239        1.52744244337759     
   4.44820623772301        3.44692200701550        7.62654037262797     
   5.39676952161730        1.42079373079836        1.54016203429774     
   2.68587932939173        2.74955163147154        2.20979755716191     
  0.350641509959666        7.37392720435043       6.318823478759808E-002
   1.26121494184548        5.33296819952274        1.67037862221726     
   6.75254317043912        7.15935226441469        2.21002702402533     
   5.02369669440225        6.92524203298800        7.70866128885613     
   4.31660948292753        5.24886190238469        2.25310207397595     
   2.86351748323882        7.76495068406674        1.56656921753641     
  0.427771541792195        3.37870774648111        3.76720899949815     
  0.321625055320922       0.823546985675858        5.40064473584459     
   6.96470280480929        3.90589775198771        6.06618685003369     
   5.26396555206873        3.07107503223605        3.71977712052143     
   5.19424382824382        1.36104597558252        6.06826171090382     
   2.63216906787657        2.82763212757991        5.34897822239297     
   1.17271243786573        6.84804874432044        3.90842794636100     
   1.25618495364267        5.23435121132989        6.06083618201551     
   6.71753127398957        7.14408390104551        5.49079850262834     
   4.58059158960945        7.88759016798358        3.89189404723263     
   4.51289286170902        5.21066839274519        5.41890465038598     
   2.87590610309321        7.70427411865016        6.02948958882298     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.727990853477     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.127002442543574E-002 -0.138980671318213       0.306809145641997     
  3.657195706403566E-006 -0.421009782596991       0.427407678970286     
  0.158508789371067      -0.103220898345640       0.487945108374252     
 -4.966722938291224E-002 -3.147292269862856E-002  3.614893115893019E-002
  3.799270808896575E-002  0.254631487026351      -7.343391635403350E-002
  0.354516854902175      -0.165852505182106      -0.555713936930823     
 -0.322388845441098      -0.401995063088995      -0.458841113689068     
 -0.812683789916490       5.023399404117544E-002 -0.406977072636082     
  0.358135260252160       0.306317110858123       0.110180247643024     
  0.261613539150709       0.488489686357071       0.577016318789364     
 -0.665750949156742      -0.385231587051520       2.362839572567816E-002
 -0.127444096356970      -0.410350669770218       0.649199579756380     
 -0.904669761687971       0.650128970695712       0.388441951692330     
  0.313198580295357       0.446533726929300      -0.168940157996711     
  0.180275714320066      -0.245791654312347       0.306272787877385     
 -0.516527342222953       1.224106363837949E-002 -0.130173889457590     
  0.168006301111215      -0.332548305848936      -0.804571339059431     
  0.284263620059519      -0.303190402399141      -0.313628913791044     
 -5.346662145591360E-002  0.330090876324011      -0.109407225950437     
 -0.379735372803044       0.312821420122799      -8.464960272561385E-002
 -0.803566716583941       0.197235972397133      -5.705397389748916E-002
 -0.145863519027938       1.169675739987328E-003 -7.017109861617571E-002
  8.178576759560073E-002  0.159322260593709      -0.508969562643094     
 -0.230346668357774      -0.263013635276356      -0.256847994862706     
 -0.277619551430406      -0.150871370029458       0.288550371456108     
 -3.898454406125902E-002  6.151473631902484E-002 -0.429563426390264     
  0.823796916663816      -0.566057786856582      -0.427373864799967     
  0.963536834768848       0.157104149068528       0.157923377245484     
  0.223271381091902       0.241127118473830       0.886740922980542     
  0.105345662597081       0.317148589903086       0.194220076265650     
  0.559366199715264      -0.348867134606035      -0.415702770025513     
 -4.575486457920198E-002  0.202545789820452       0.913795986756130     
 -0.132145862777461       0.554664343135721      -0.269476997221976     
  0.366092472748403      -0.354055439011721       0.319615570964745     
 -3.537507873264915E-002  0.354807359711365      -0.429217933599037     
 -0.571563552288071       0.122118980875497       0.206873475385204     
  0.320013843090610      -0.154014695525117      -0.147734611835713     
  1.405747233179055E-002 -0.140636643522058      -0.653892469262872     
  1.172641521318456E-002 -0.364263578909482       6.407095728017488E-002
  0.580494717624508       4.360111491511411E-002  0.443360679481530     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.32032992702844       -12.4865001967870        17.2092483979913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.69059222172387       -2.90853375363876        5.07486679113102     
**************************************************
     Configuration num.    593
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.124144610679895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14532796762182       0.550472342910762      -2.867466308077706E-002
  5.257801224675775E-002   8.16956772867546       7.223409592094168E-002
 -3.604555268727504E-002 -4.120690973187766E-002   7.66863753805212     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07842090393812        1.77604450760565        7.56682302205238     
   3.03262618910561        1.40286602691275        7.56841576678981     
   7.15690638688303        5.75546723711744        7.64396027574810     
   6.62897163829588        1.09231346258128        3.74332671599325     
   3.03325716347646        5.49509252284991       6.114064444719210E-002
   2.40499634863612       0.920551994214009        3.83599680740531     
   6.61012016593166        5.35194828001107        3.84419800433123     
   2.69229752144542        4.91590241662804        3.88649089590193     
  0.740176682517363        3.03902571561885        1.90835451894738     
   4.83943669322437        3.28730661649758        1.84674540435217     
  0.876503129163757        7.18598336515653        1.95691415869968     
   4.83510693142757        7.51391743359998        1.88610551388746     
  0.749055847791059        3.03326518076721        5.68982707773575     
   4.84060441213346        3.27723786788393        5.69144720639133     
  0.783299116593026        7.11932587761685        5.80419337190986     
   4.83298521825079        7.41794137291580        5.78508191628629     
   1.00511024215652        2.71034711727488        7.62478524002908     
  0.326304422025515       0.910231481383977        2.25049584388301     
   7.00852702176121        3.86147815666280        1.53438505444309     
   4.44121132293591        3.45553663184895        7.62176249553653     
   5.39714267632280        1.42779752250135        1.50472286222024     
   2.67755994117816        2.74507898678838        2.21140479901997     
  0.361388770904446        7.38061321507827       8.120533790985582E-002
   1.23782964388544        5.30685503419291        1.69530858795963     
   6.76175679062534        7.15896780852586        2.22464626977537     
   5.05306000959911        6.97023759719390       4.312098745400370E-002
   4.31712045879089        5.25373122895424        2.26916913890928     
   2.87770391791090        7.76454887854390        1.56156123224971     
  0.428550829605203        3.37504217227088        3.78389896736023     
  0.356764387138688       0.831421302517052        5.41150394545483     
   6.98634384754896        3.92437393878493        6.09111201574649     
   5.25987150770058        3.05583872995013        3.71298786467665     
   5.19459954035731        1.35803933041251        6.08597926492329     
   2.63932059624545        2.84060725545723        5.35637868842400     
   1.18384993714466        6.85385376842196        3.91669434573651     
   1.23278407585697        5.20258354108170        6.06081889245725     
   6.72272847267406        7.13585613441081        5.50512073313620     
   4.59767039701445        7.89328435581858        3.86511067378442     
   4.51983931862430        5.24146381666051        5.39072082838189     
   2.89294518468348        7.68033030087560        6.05618479650538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.741097068159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.113086404841597      -0.173527258575464       0.445162153839863     
 -7.296407188876058E-002 -0.409170389593174       0.420488801725464     
  0.158294749168915      -3.838248876633946E-002  0.531856905848180     
  0.225345179144166      -4.100906782068749E-002 -6.854970830855342E-002
 -0.102236470880887       0.324939095792575       4.519664555451630E-003
  0.240509718235663      -7.317222789815762E-002 -0.464807974289374     
 -0.209550748515612      -0.431909056396853      -0.438983013927789     
  -1.02023092008787      -1.570842973587671E-002 -0.416429030004017     
  0.442581006879222       0.173153309086684      -0.142114809910894     
  0.210167584694558       0.462197177230804       0.514778778178107     
 -0.625896280895422      -0.183093887161706       0.253606784473406     
  2.640488414769598E-002 -0.395588279170912       0.598377250536084     
 -0.544841745327254       0.626794296047098       0.283225566297810     
  0.271261257854454       0.303890763960008      -0.188143093718069     
  0.245240855220922      -0.370037604156146       0.166794014036472     
 -0.479988790117525      -2.022471185590115E-002  2.919452963476349E-003
  0.221570271975891      -0.217382109889282       1.394500139853495E-003
  0.315905314117520      -0.567900625139955      -0.182109498718995     
 -0.104948571411889       0.429876375069247      -0.136099863019860     
 -0.324197024249659       0.428836256628454      -7.742459642526947E-002
 -0.835002587755622       0.180142694818293       0.186159782027335     
 -0.124537621638454       4.550111167883451E-002 -0.134714854380651     
  5.585010109317868E-002  2.017609441419141E-002 -0.661585096425308     
 -0.103087157064008      -0.157021613534633      -0.450982445264959     
 -0.357647371021494      -0.100111310401029       0.219417685556621     
  6.652902444781097E-002 -5.659724980250955E-002 -0.477659846681324     
  0.873397112221122      -0.617166061323530      -0.586322687478148     
  0.763979906040450       8.869145639695311E-002  0.234314886101445     
  0.128935049121363       0.253105803807470       0.705292975427864     
 -0.101887091908794       0.185709607271365       5.265164416351571E-002
  0.172882009917969      -0.432924188997654      -0.604922041941618     
 -3.506290240534420E-002  0.259994523279954        1.01323305974294     
 -0.176854190117950       0.629751502925163      -0.517108966362259     
  0.371613140000083      -0.426095133604728       0.198910027098128     
 -4.354365120022629E-002  0.404800690220533      -0.456387841934019     
 -0.466318114832230       0.505117468877792       0.299564601141727     
  0.315023809834790      -1.765032520829378E-002 -0.210933247782798     
 -7.610326568255520E-002 -9.508562262417984E-002 -0.357526461321562     
  9.523297639402906E-002 -0.547281067387625       0.245839524188111     
  0.492525240060706       4.998507176070537E-002  0.211689098701741     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.04444695994648       -14.7173931225240        16.1529729401012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.07895450264481       -3.09720458892465        5.78178743389747     
**************************************************
     Configuration num.    594
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.124144610679895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14923432815746       0.552841854255903      -3.110533520649379E-002
  5.255312286137811E-002   8.16708673589803       7.412448664842648E-002
 -3.604162987427107E-002 -4.120242521189368E-002   7.66780296544035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07937420832085        1.78333547382077        7.55304093629008     
   3.03595077185709        1.40180756514565        7.56104456730813     
   7.16198153710535        5.75387262709902        7.64578232960188     
   6.62207212056548        1.09748771445843        3.73933985499605     
   3.03479321558819        5.49052687074604       5.625778008972002E-002
   2.41168235396572       0.921007500765476        3.82701332423396     
   6.60992197533857        5.36119885407817        3.84024826178006     
   2.69651229426302        4.91639841289549        3.89158052382816     
  0.735880771772049        3.04530840343614        1.91257138284701     
   4.84738652958393        3.29082382133657        1.84485397964186     
  0.867452667759646        7.17433043619920        1.95732524093803     
   4.82927871705607        7.50918746067756        1.88721066228624     
  0.736462449731747        3.04012893453919        5.69384724312693     
   4.84370346261582        3.29261626447844        5.68907465481700     
  0.786451374079003        7.11918395196803        5.82096427619312     
   4.83458115552296        7.41709344775378        5.77938319525219     
   1.00027587639770        2.68331681703303        7.57306265141200     
  0.325690860288088       0.923188391184957        2.23198124072538     
   7.01142256673376        3.85589326647732        1.54156995945805     
   4.42962251428717        3.47040748674040        7.61719797789350     
   5.38470957909345        1.43588604226837        1.47103149972358     
   2.66605717137281        2.74160489361500        2.21094081170795     
  0.373915193182080        7.38736347755637       9.055976702191428E-002
   1.21489355804028        5.27845119174923        1.71628838789256     
   6.76448447200220        7.15643689381532        2.24231895107348     
   5.04774323980469        6.97434984769831       4.191240916815873E-002
   4.32880403092132        5.24886128443300        2.27546529271895     
   2.90366590171435        7.76551598551294        1.55989529039938     
  0.430961851979355        3.37730875275374        3.81084903965104     
  0.390798960391776       0.842306625441502        5.42403734311151     
   7.00970206224845        3.93496652553452        6.10752728458815     
   5.25625047105470        3.04552831864784        3.72174002726326     
   5.19152328639264        1.36667657925159        6.09732627149810     
   2.65055031319271        2.84595449925109        5.36894782920307     
   1.19548625575830        6.86541770285923        3.91959738444866     
   1.20189240204388        5.17761265126489        6.06776222604351     
   6.73102759675434        7.12666434737604        5.51925073164418     
   4.61203823697613        7.89642543285041        3.83200992017315     
   4.52758751698835        5.26323354258322        5.36732825617688     
   2.91901666662010        7.65571163423714        6.08699442564045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.740638510018     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.230459333880284      -0.214248679352971       0.523512259548423     
 -0.103422875277063      -0.366002166560300       0.393911117019349     
  0.115217530087024       2.726786245092677E-002  0.513067926379240     
  0.455010862933300      -5.038511119425302E-002 -0.126592962545121     
 -0.184877685028917       0.389552074105917       5.449536640993439E-002
  0.142508158283155       3.779526262858289E-002 -0.359880601440971     
 -9.878685415578778E-002 -0.468542229675733      -0.376571978045880     
  -1.15909948806990      -9.707887864234989E-002 -0.426036583435941     
  0.487572093934845       6.370797466407588E-002 -0.204538161771961     
  0.143061565163531       0.446632216326946       0.451857955273658     
 -0.528973853056908      -4.399323222302483E-002  0.388019172068877     
  0.212486619944139      -0.391252933977756       0.417340830435006     
 -7.068730091598632E-002  0.519298470761219       0.134519674294496     
  0.195690931265103       0.158255950148174      -0.144781613946292     
  0.266546819671139      -0.374200936498422      -4.022155557290656E-002
 -0.307988793739812      -6.044396531151789E-002  0.118358228294066     
  0.235303659082367      -0.115128538854217       0.791724948436158     
  0.286587850857232      -0.670082040523714      -5.536787233511536E-002
 -0.134275827120966       0.447797317855435      -0.151112509489905     
 -0.222067257886094       0.481786129506832      -3.326568636645325E-002
 -0.775750147637431       0.183962097021798       0.407300960341217     
 -8.817170619453799E-002  0.101099735341212      -0.159479317930425     
  2.749877129388320E-002 -0.104844843671444      -0.649633118538718     
 -1.240228720164054E-003 -3.221075639375182E-002 -0.587177585500332     
 -0.359365406743576      -2.255768072082573E-002  0.106441164357028     
  0.195143805922958      -0.159236073836354      -0.409435785574883     
  0.816703173622193      -0.629869789911617      -0.632488618742775     
  0.426728874761802      -6.122614461383012E-003  0.293449848596355     
  5.528072526548038E-002  0.256018882095555       0.312670549640044     
 -0.274911420881372       1.505770110227686E-002 -7.683892461026551E-002
 -0.278347696755381      -0.450595368087067      -0.663340173190035     
 -2.482535327604437E-002  0.284933965270359       0.885935508494282     
 -0.156928259071154       0.592596443350723      -0.707491350302276     
  0.321730264553430      -0.402734781525389       3.650603946842909E-002
 -2.392625883160540E-002  0.378636080338508      -0.418656677966208     
 -0.290570608119955       0.786890729463155       0.340594429549252     
  0.237761322104788       0.137148830783480      -0.287102737195434     
 -0.158617980940765      -5.721698570079723E-002  4.128010698262472E-002
  0.122294423785844      -0.650915183076485       0.363758797459876     
  0.267141941173471       4.721669918219765E-002 -4.642686063327983E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.55033809823278       -15.4820806623049        16.2821832281280     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.40839958470245       -3.33989335851375        6.32154618009106     
**************************************************
     Configuration num.    595
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.124144610679895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15322632258156       0.554229003711371      -3.387107751066538E-002
  5.252933720152025E-002   8.16428346574312       7.533090148245400E-002
 -3.604170860281032E-002 -4.120251521356217E-002   7.66781971481981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08147632802412        1.78866199042341        7.54017897325958     
   3.03926320688704        1.39871908399204        7.55505587004439     
   7.16744177389424        5.75086608427300        7.64853398690102     
   6.61551035456678        1.10206243027124        3.73474924855179     
   3.03647009585190        5.48586685016064       5.068600696677256E-002
   2.41891320963894       0.921060423954109        3.81764320852499     
   6.61000328031103        5.36899443800089        3.83503478002348     
   2.69909002413468        4.91654776550335        3.89569616321462     
  0.733329866419745        3.05214218067986        1.91578595766816     
   4.85684811346132        3.29598688837444        1.84627304620243     
  0.856237923268945        7.16294009825992        1.95880994529807     
   4.82479769873972        7.50184028376786        1.88989968681348     
  0.723755890651461        3.04900058571496        5.69842392498312     
   4.84743008099565        3.30872437245597        5.68716227147648     
  0.790395768018343        7.11702687044620        5.83754997708265     
   4.83500279278129        7.41694118162195        5.77371503469221     
   1.00159426742843        2.65354295697385        7.53504018299659     
  0.330212006010212       0.924230219152549        2.21271777003132     
   7.01197147580931        3.85508565421687        1.54690199971905     
   4.41535634054266        3.49267644323289        7.61322302125503     
   5.36097929720119        1.44480687017363        1.44193465471161     
   2.65204225848523        2.73944272032301        2.20787283735171     
  0.387213225932689        7.39337687351917       8.950059608022407E-002
   1.19261045468166        5.25015554709530        1.73134148943746     
   6.76082939249656        7.15448066800187        2.25994388233540     
   5.00798652487900        6.93320335885667        7.70240221784551     
   4.35620693334271        5.23304554411220        2.27209818380697     
   2.93622990753078        7.76544808949794        1.56308657026390     
  0.434062336610254        3.38238545757727        3.84262085863667     
  0.423129847305539       0.852339848688177        5.43583104436352     
   7.02904862815537        3.93604049547760        6.11251794089309     
   5.25233042490264        3.03965651774243        3.74380220813930     
   5.18617725955022        1.38521474884281        6.09827644584628     
   2.66391572057874        2.84429468524143        5.38199852305363     
   1.20719222554855        6.88212684727279        3.91511847646424     
   1.16664741284505        5.16726682851417        6.08001568988660     
   6.74014826803670        7.11906286507499        5.53030431990806     
   4.62229159115260        7.89769211318358        3.79909344938836     
   4.53804626654338        5.27197374532069        5.34921954191249     
   2.94923469956957        7.63190057255776        6.11448919068311     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.732421520413     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.279562571550994      -0.262823886602879       0.567884541933025     
 -8.307613509470449E-002 -0.288072042562287       0.368293030674403     
  2.471063418955079E-002  8.319729332037820E-002  0.441326321571415     
  0.625352598269888      -5.158122825099048E-002 -0.128817208697979     
 -0.212979536412038       0.447735524057138       9.507417716601611E-002
  6.581924931901474E-002  0.145658780767030      -0.256526711536662     
 -1.231510189754368E-002 -0.521966171826176      -0.277670470386323     
  -1.18958980555224      -0.171958191691721      -0.455781659834770     
  0.480740176481895      -3.997371051331886E-002 -0.159990003430453     
  6.540723318555657E-002  0.416737136205230       0.361407533598981     
 -0.418834312412955       4.104455720565006E-002  0.404181763911667     
  0.428374362993773      -0.396854863872658       0.129922257657704     
  0.434780067540361       0.330130637135782       4.469523422945389E-002
  0.105869420634321       1.742188644226140E-002 -4.574466589122521E-002
  0.250004584506661      -0.264827087531122      -0.317549028139355     
 -4.353485205831231E-002 -0.119235666166533       0.213227709740229     
  0.184040142119022      -1.391497695056067E-003   1.37544089583880     
  0.204895742050850      -0.630337755911259       6.199436174249038E-002
 -0.112205452562515       0.396887342659216      -0.149985998129681     
 -9.691578002593731E-002  0.439276998460916       1.474461797234848E-002
 -0.625464471575834       0.193177824720825       0.564006238129694     
 -2.445419078248762E-002  0.164884337571620      -0.135763417617737     
 -3.663143868956316E-003 -0.206595134536734      -0.450165564365504     
  7.863725604708177E-002  0.105320298560314      -0.657182209684978     
 -0.270209170104998       6.158957034668520E-002 -3.382908597234656E-002
  0.331062135764204      -0.222437658749582      -0.260206779683468     
  0.622762409562921      -0.565658506953624      -0.541737898592696     
 -4.197727016781577E-004 -0.102134989240115       0.302626017182397     
 -1.866589891847372E-003  0.274564048886851      -0.201461839358406     
 -0.421504824678743      -0.136025657835468      -0.182669142695078     
 -0.675429372833477      -0.402026767356026      -0.582743311577432     
 -7.241411025512552E-004  0.276484672273109       0.572357406911950     
 -8.204373509492788E-002  0.479005072366317      -0.786885766061027     
  0.211037585259749      -0.279481478513544      -0.120189905468574     
  8.566579479350973E-003  0.268801550945494      -0.318424083449910     
 -7.243103583235440E-002  0.875447383479751       0.329279254068456     
  0.135345420870567       0.277582002515408      -0.367605578818855     
 -0.219138556663295      -2.932347803963899E-002  0.475395486161505     
  7.349448364507775E-002 -0.652771697924141       0.400110997748110     
 -5.339903141583224E-002  4.561575160934078E-002 -0.274160628546934     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.21724780378414       -14.9738014547625        17.4477275770383     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.62038360324761       -3.47282071194150        6.77097783597962     
**************************************************
     Configuration num.    596
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.124144610679895E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15756257120738       0.554612177813306      -3.547636016208641E-002
  5.250460356803541E-002   8.16088978740504       7.592085435762282E-002
 -3.604809902510720E-002 -4.120982067942294E-002   7.66917926762558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08398675743677        1.79274287976740        7.53033175839537     
   3.04234905894903        1.39423399316524        7.55078414781617     
   7.17425761284801        5.74653751081081        7.65374427137588     
   6.60992034296352        1.10566916677096        3.73176189796553     
   3.03768243378250        5.48111604115320       4.479130905929843E-002
   2.42614934816204       0.920360238373960        3.80861598124724     
   6.61043758778754        5.37524517245348        3.83042294221010     
   2.69959096803680        4.91548826290685        3.89971974300714     
  0.733030524756247        3.05819293282362        1.91836750501327     
   4.86765160264831        3.30152832402994        1.85117037958441     
  0.843601051900901        7.15180293789267        1.96219622901534     
   4.82243539560646        7.49114407190621        1.89265589606779     
  0.713135482082083        3.05725671957572        5.70463695172358     
   4.85222267589287        3.32520501739020        5.68729724693857     
  0.795881850186120        7.11390672531079        5.85297986837906     
   4.83576242501368        7.41624648309729        5.77093516506337     
   1.00751864905469        2.62239001812171        7.52141100702585     
  0.339366197982861       0.915280922187473        2.19491444616029     
   7.01016071752610        3.85767099278823        1.55010373682003     
   4.40011683535210        3.51924685644160        7.61050825508486     
   5.32740201980020        1.45538055958816        1.42345665836013     
   2.63429441264708        2.73943011449226        2.20242109797160     
  0.399532648709523        7.39629446379856       8.143698820062374E-002
   1.17214313657710        5.22275935484155        1.73840541329030     
   6.75261085220102        7.15167260033693        2.27830253564557     
   5.00888800982582        6.92617799895265        7.69582672841766     
   4.39629377059236        5.20895539216302        2.26135272171163     
   2.96982117047343        7.76389896834321        1.57038523873915     
  0.438658757710512        3.39221451624210        3.87213856058972     
  0.451170002046319       0.858330659641876        5.44542719809402     
   7.03895061827761        3.92987764876232        6.10975908613055     
   5.24826741715616        3.03588306894981        3.77482640471713     
   5.18046324049928        1.41161591069981        6.08796516765101     
   2.67695886932381        2.83731270286645        5.39600577685110     
   1.21762340793848        6.90025425783582        3.90523576077334     
   1.13095665077642        5.17139026863315        6.09905617533027     
   6.74914205483886        7.11312110144295        5.53834362370323     
   4.62830792734161        7.89903952485066        3.77481940177863     
   4.54845010845263        5.26821034351369        5.33890942914871     
   2.97910848276478        7.60895570720274        6.13579171026384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.715690195080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.259513548953500      -0.320338165116420       0.603736893765868     
 -1.982180634415187E-002 -0.191867186732031       0.363034372438069     
 -9.152993604767796E-002  0.115040386066156       0.345479689827638     
  0.717995464383001      -4.735386026315407E-002 -8.925099450105856E-002
 -0.202998587483074       0.491688575773255       0.143544081945191     
  2.514787550406843E-002  0.242729257518785      -0.174963241797607     
  4.076984074231826E-002 -0.595769305918159      -0.161927312220597     
  -1.11936030602652      -0.231479504720237      -0.511738722030596     
  0.401206406398136      -0.130559320603131      -0.116349702547329     
 -1.527047208917077E-002  0.376283752695841       0.235800352260072     
 -0.318066636378756       8.208234587774850E-002  0.304773744887344     
  0.655661709579359      -0.389130822419436      -0.120879993026286     
  0.867657258933346       0.104831850744510       0.106429611715264     
  1.975329602880276E-002 -0.118344189607057       9.752884045274972E-002
  0.195205932623198      -0.104944773584186      -0.600742198850413     
  0.268436120179241      -0.185500460300910       0.262674579166082     
  4.022993312572278E-002  0.149236267472904        1.57905281237622     
  8.064042828197671E-002 -0.504248353118038       0.169669070189738     
 -3.975843072130118E-002  0.287208439205575      -0.129862845209124     
  3.389453737356701E-002  0.306475581315634       6.861549590207215E-002
 -0.385377823607937       0.162429467664478       0.610547045097147     
  9.936591952084076E-002  0.217209530481357      -5.480192674626878E-002
 -4.336108666491847E-002 -0.254356656777039      -0.138553383297681     
  0.138614582088805       0.268335934198028      -0.652448009374142     
 -0.112772470995618       0.154499712666648      -0.188051522749433     
  0.438311952567140      -0.226571212988546      -0.121684642518141     
  0.321092833389510      -0.396515074764710      -0.328566919132191     
 -0.452827212548962      -0.188739742553266       0.255540730600391     
 -3.213976153692028E-002  0.295647825980398      -0.669519945829127     
 -0.532237291669145      -0.228661311463119      -0.248075227778937     
 -0.888947254722118      -0.336858745738928      -0.420576006813970     
  3.687445437479840E-002  0.257402794118788       0.138759904941308     
  3.637359390299671E-002  0.286419293094774      -0.719213691442515     
  3.636042249713879E-002 -9.875259856169302E-002 -0.252414756075641     
  4.647942243486476E-002  9.614142004874890E-002 -0.160279724846253     
  0.150668318904932       0.776947256970385       0.261065573316661     
  3.298766279173421E-002  0.392534720263858      -0.433870605848165     
 -0.252054487601281      -3.024588677173120E-002  0.839794880788144     
 -3.269045788969926E-002 -0.538960965721322       0.356911262003264     
 -0.418682087663539       5.432980481973811E-002 -0.429644975390766     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.487710928672784       -12.5763375348812        18.3561748998932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2072749034632       -3.38546905300413        6.97239966747889     
**************************************************
     Configuration num.    597
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.130787149796921E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16153810967025       0.554656023883663      -3.561579106763928E-002
  5.247418836886508E-002   8.15668615568506       7.660413422043272E-002
 -3.605838864394356E-002 -4.122158366716551E-002   7.67136836867614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08650111078057        1.79671318259239        7.52382118921829     
   3.04546771281616        1.38903853501199        7.54853347100433     
   7.18085240631765        5.74118009498684        7.66160461426421     
   6.60506065306079        1.10892027010437        3.72995371088598     
   3.03887342119599        5.47676362828628       3.897763020236741E-002
   2.43252217085837       0.919804703062131        3.79999495768184     
   6.61033968332837        5.37972926970729        3.82718425388784     
   2.69718762103541        4.91375368290521        3.90445636279977     
  0.734145622227882        3.06304596966231        1.92015026804328     
   4.87845935956604        3.30737088582866        1.85903693136777     
  0.829422518126973        7.14008170801061        1.96773471201658     
   4.82304757075934        7.47803481032168        1.89517714870931     
  0.705514831048331        3.06453950381057        5.71103766534961     
   4.85785114707034        3.34044409028811        5.69140971554624     
  0.802215681234412        7.11049778964412        5.86700690690590     
   4.83692761977313        7.41317236983682        5.77171023820749     
   1.01573981729539        2.59207566759411        7.53287945284735     
  0.348564035070264       0.897380234150756        2.18092996606051     
   7.00874584724681        3.86394573525411        1.55470243969502     
   4.38425621665801        3.55060687994015        7.60993198423768     
   5.28722241307401        1.46803066487404        1.41847915994591     
   2.61673311599724        2.74232543293673        2.19969940331471     
  0.411796279710449        7.39368634075442       7.254501208968700E-002
   1.15199012802018        5.19892224634708        1.73666256974623     
   6.74377703512431        7.14995703468785        2.29638492759965     
   5.01758118941008        6.91513136459822        7.69223313861472     
   4.44294473419342        5.17857592298214        2.24729695975113     
   2.99632099122381        7.75891853737501        1.58286866027922     
  0.442358422522179        3.40592164364512        3.89492965814744     
  0.472132281261572       0.859099353228347        5.45030010387067     
   7.03787231802887        3.91920871254923        6.10211016211279     
   5.24619769020278        3.03542015249223        3.80934590966603     
   5.17644495556647        1.44193372506841        6.06691916769131     
   2.68744693429392        2.82936266059272        5.40663898161384     
   1.22813535974840        6.91975394327597        3.89525871282588     
   1.09772457355909        5.18744899224713        6.12331144898864     
   6.75879186165686        7.11042240634210        5.54242661408143     
   4.63041720779758        7.90220045218328        3.76459131033775     
   4.55731574844884        5.25441900174217        5.33525780648569     
   3.00278417420016        7.58718343547305        6.15047703388893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.683709265773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.203799191596481      -0.399490961464215       0.631418013027685     
  6.363755898945357E-002 -0.103038194992459       0.378434484285604     
 -0.191638144439861       0.133178095395389       0.242372549127590     
  0.744617267809106      -2.681250778521849E-002 -9.700720873267555E-003
 -0.206509346307985       0.544731566777965       0.209240102548537     
  1.484125900755623E-002  0.311608383845198      -0.115659856289626     
  6.333788857500480E-002 -0.683602200669641      -4.166378097800025E-002
 -0.985393443565635      -0.277180218182173      -0.581840705503738     
  0.296289924309781      -0.204043037404004      -8.934180061135505E-002
 -8.914252802444179E-002  0.295689019952811       0.109581416554436     
 -0.219987153483522       9.217027327397888E-002  0.152663537527643     
  0.810628298590484      -0.337324099276128      -0.226330966079789     
   1.16329863810828      -0.123004230444972       0.323909239343432     
 -5.725828222402084E-002 -0.241669554742257       0.219970719574731     
  0.112699721112381       8.930170607287932E-002 -0.855255322985033     
  0.581752267357939      -0.231647385899925       0.252684125123293     
 -0.172642440972995       0.342819520193730        1.38625174816945     
 -5.569880646357021E-002 -0.311735023716502       0.251952361677963     
  3.093540472444151E-002  0.134964358201445      -0.124180050592999     
  0.172541447987776       6.601239892960867E-002  0.120729351314002     
 -9.577524329329960E-002  7.140384238846029E-002  0.534632778522981     
  0.247668134681154       0.251890999101498       3.772084392737238E-002
 -0.113855641781047      -0.222990463853873       0.162053951642738     
  0.199773228866436       0.427108649969400      -0.580338779801573     
  5.181135792110758E-002  0.236038743902371      -0.337336168767564     
  0.468038113073275      -0.174960639496207      -2.509745647972206E-002
 -3.020557320963500E-002 -6.877248712534804E-002 -5.283819197739181E-002
 -0.795998440598165      -0.255930198635675       0.150184739262520     
 -2.080922793049118E-002  0.306675020913123      -0.987672496211715     
 -0.609716255986151      -0.242242791640819      -0.247276999757351     
 -0.871765257058283      -0.280779502420657      -0.225967341105959     
  8.306590631127989E-002  0.235328248285841      -0.353202761260078     
  0.160951573070097       2.238850641055878E-002 -0.488833683380526     
 -0.180664676707355       8.872722923912874E-002 -0.316041154581685     
  7.361313647682333E-002 -0.140970429356156       1.110456288460352E-002
  0.366783427813773       0.510029490696343       0.148646305912129     
 -8.088555069868339E-002  0.468558477840852      -0.467040871011587     
 -0.250474095817129      -9.098634543635568E-002   1.02893800246194     
 -0.171726907172994      -0.290123733275909       0.270798405436170     
 -0.729060761964245       7.601227977509821E-002 -0.492712117051070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.14384180026065       -7.14131269094492        18.3586262310450     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8092064613354       -3.20117182533925        6.94503755649478     
**************************************************
     Configuration num.    598
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.130787149796921E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16517364179383       0.555565457059059      -3.511942781957225E-002
  5.244427454338126E-002   8.15216955468822       7.674546577640352E-002
 -3.606832464749076E-002 -4.123294240550417E-002   7.67348223860169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08875565958363        1.80118612490455        7.51877466122650     
   3.04880566698775        1.38348929312890        7.54665812733427     
   7.18642008890831        5.73637523041111        7.67007449467174     
   6.60070048945661        1.11298575488259        3.72920954284994     
   3.00375832071709        5.43217549794315        7.70661287614159     
   2.43847701784689       0.919743054050846        3.79121935240863     
   6.60982709736329        5.38390211938723        3.82309609337619     
   2.69315181044592        4.91239813913901        3.90837428928303     
  0.737271586740882        3.06710734620164        1.92215604873606     
   4.88846056991443        3.31570061811461        1.86760706626715     
  0.813417336772451        7.12762527040888        1.97308734877733     
   4.82814039277050        7.46410366652440        1.89569159946345     
  0.703108893113315        3.07043909916768        5.71720374292217     
   4.86228651128363        3.35546180225914        5.69822816317531     
  0.809137145340463        7.10750700575115        5.87714591365101     
   4.84026625669149        7.41010962719110        5.77411835449326     
   1.01967745475459        2.56831327319402        7.56258572075682     
  0.356271285051207       0.873307106868996        2.17071140902725     
   7.00826244340830        3.87196641386012        1.55793584952582     
   4.36972761850644        3.58573896856019        7.61056540872432     
   5.24414734958072        1.48143963992259        1.42128915538558     
   2.60299570143707        2.74901245304068        2.19800585540427     
  0.385898506880211        7.34702422986763        7.74073239974344     
   1.13358446939309        5.18214458414853        1.72675862695876     
   6.73405936975291        7.15416868557690        2.30891482613923     
   5.03474464277361        6.90181322515269        7.68822845136905     
   4.48873170956550        5.14728923835005        2.23243666118034     
   3.00835141330926        7.75044250071522        1.59828826428229     
  0.444649626706580        3.42442105072698        3.90475906782358     
  0.483445338930872       0.855603689793658        5.45042823706281     
   7.02794096533289        3.90549070825696        6.09135822452970     
   5.24752965706612        3.04010612683294        3.84042576671878     
   5.17507157148800        1.47375699726890        6.03540438142181     
   2.69129243613546        2.82456196407398        5.41284109063601     
   1.23896363557555        6.93711549328576        3.88755609113448     
   1.07037750663081        5.20989359168990        6.15068437364827     
   6.76524380632114        7.11479288577624        5.54062028688207     
   4.62798901188165        7.90685864268450        3.76936511802495     
   4.56315040630300        5.23670900413371        5.33467051224527     
   3.01560239118935        7.56713396020228        6.15657549590994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.630526534478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.142637820809683      -0.483899540790992       0.653803855327419     
  0.123430897746553      -3.150753496028000E-002  0.421029848398420     
 -0.241813957144500       0.125753253536391       0.132880685632702     
  0.744137377742544       1.754450333526180E-002  8.654890273565134E-002
 -0.259510091689603       0.637320683567874       0.285204943478816     
  6.140530359337933E-003  0.335254752530844      -8.479981213899115E-002
  6.724594751581271E-002 -0.778029349539938       8.421089846143889E-002
 -0.847035636490188      -0.293036856742334      -0.649642081057704     
  0.153188086314914      -0.251261807533657      -0.102322175736990     
 -0.132625048734711       9.251330939830432E-002 -1.523744970520698E-002
 -9.484983441560210E-002  9.658128199830684E-002  1.724015650409092E-002
  0.724534303428554      -0.204514111052319      -0.180214189074330     
   1.21345011544225      -0.289062986009141       0.507023192609797     
 -8.865494057549374E-002 -0.346543517923157       0.280788401063422     
  1.091869821914078E-002  0.307303676041060       -1.00816250057221     
  0.761838509638964      -0.254651373264827       0.195789211223091     
 -0.337255548864001       0.505326577682162       0.960496249868217     
 -0.190458556792967      -7.362796103261743E-002  0.324005144210066     
  8.804230341082409E-002 -1.867423860016646E-002 -0.115976749176762     
  0.309907367009124      -0.261273336845496       0.152724302900083     
  0.177242314027894      -6.311499245071166E-002  0.394452351813192     
  0.395812875509390       0.262987785814022       0.133192199366166     
 -0.205756338769653      -0.143991291043045       0.327102498551124     
  0.250570281521227       0.548681924022143      -0.467564968927862     
  0.207339248965852       0.263995762188984      -0.438300962257653     
  0.393849107085107      -6.784250441473902E-002  5.808670020108482E-002
 -0.358441044938288       0.437030997983128       0.231645689644917     
 -0.854233677336877      -0.315283619251895       1.542273916440931E-002
  3.294445982370168E-002  0.288490650414876       -1.03848048854206     
 -0.642989717435494      -0.178542726219390      -0.199055678152440     
 -0.648101472693677      -0.219411981810037      -5.798501734396650E-002
  0.119925038443094       0.219274012240930      -0.824456064205881     
  0.248124834837208      -0.292405710697667      -0.133692855812705     
 -0.363620073399512       0.235756632158604      -0.307377223106864     
  7.381617635387472E-002 -0.398339898549476       0.160314776447279     
  0.536361626992662       0.132166245335313       4.080900416941802E-004
 -0.146538496140503       0.487189370498713      -0.472865295151993     
 -0.197427039957863      -0.207024879882236       0.970693573033020     
 -0.307506539825945       5.662200617690814E-002  0.169107338490202     
 -0.875283081524095       0.115953548346002      -0.466060127774743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.88149386354081        1.08886558904400        17.1471495534080     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2787550449497       -3.08337910172936        6.86856335136295     
**************************************************
     Configuration num.    599
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.130787149796921E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16935654330310       0.555939747100774      -3.523301187231374E-002
  5.241572060016884E-002   8.14765893545176       7.660363050048126E-002
 -3.608171824892212E-002 -4.124825383463198E-002   7.67633170731731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09150159390592        1.80466707493552        7.51423227862858     
   3.05260985085872        1.37712080535498        7.54535848952047     
   7.19177664851403        5.73093464983624        7.67902819970760     
   6.59835443167512        1.11664528905754        3.72874292008380     
   3.00412395774647        5.42975988029002        7.70347427583356     
   2.44434661910013       0.919788387044957        3.78241132225160     
   6.61031526525303        5.38646609256364        3.81851063788121     
   2.68793217698535        4.91024134388343        3.91128836292226     
  0.741390810819036        3.07102903529216        1.92501917511279     
   4.89869422959920        3.32453437888533        1.87565916312078     
  0.796081786363813        7.11581057083030        1.97852016712686     
   4.83598961135489        7.45028898735674        1.89494944332401     
  0.705561661872604        3.07499442170795        5.72524137286672     
   4.86696995188689        3.36878652663605        5.70721817746431     
  0.815327350959406        7.10642375901903        5.88327521657269     
   4.84787901757078        7.40602083722884        5.77764156456845     
   1.01936035544515        2.55335500740392        7.60603276405378     
  0.359945340431142       0.847118757332953        2.16464575305287     
   7.01135113587137        3.87844578834921        1.55869394176723     
   4.36068106288117        3.61747169735068        7.61417298194790     
   5.20288324805390        1.48976877608306        1.42698798755661     
   2.59487355255488        2.76068117515973        2.19906833967107     
  0.394276605978601        7.34038282497414        7.74187787526041     
   1.12053105572280        5.17618862673878        1.70915964901746     
   6.72828886722950        7.16344583112903        2.31212211879112     
   5.05779618861887        6.88761711826441        7.68548222809626     
   4.53040105350762        5.12393153633456        2.22122075856697     
   3.00771097411183        7.73806000914965        1.61347020592205     
  0.446748032883819        3.44800247233132        3.90122213667675     
  0.485405715028489       0.847337164179813        5.44823313143617     
   7.01228971181839        3.88664762474746        6.07792909051559     
   5.25101843164430        3.04624134865521        3.85970664697597     
   5.17766316193442        1.50091372167970        5.99842081007454     
   2.68755092380962        2.82313399126419        5.41442243708991     
   1.25109477129800        6.94730759269551        3.88423256357283     
   1.05107728943977        5.23522168922386        6.17729284726119     
   6.77010871633516        7.12717381878245        5.53004166811627     
   4.62181236704704        7.90820657592058        3.79010985547994     
   4.56381109600038        5.21933741645878        5.33667498253174     
   3.01403427102011        7.54879724618933        6.15537237875287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.573017841183     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.565846866247006E-002 -0.582062619666594       0.684577814942023     
  0.141537016191964       8.919628609129662E-003  0.481446439021076     
 -0.231609718005207       0.116959995816482       2.828463377129056E-002
  0.717634433421841       6.298247908881294E-002  0.178729926752894     
 -0.350752368207351       0.764808685931489       0.361703711192550     
 -7.050065776292478E-003  0.307856937080662      -7.017636069926604E-002
  5.127367783835403E-002 -0.839821325218099       0.179097116295656     
 -0.723273253646540      -0.262434331626054      -0.719368299185629     
  2.304568785461129E-002 -0.264171951461055      -0.117858257913110     
 -0.166954460215110      -0.199326381234409      -0.134555255549309     
  6.120963583741799E-002  8.466829297073566E-002 -9.516790215408803E-002
  0.451773160782393      -2.826749474935045E-002 -3.423673218330656E-002
   1.05457326506453      -0.363570634913426       0.512005447185548     
 -8.409411930928437E-002 -0.451409761237661       0.228461244172392     
 -7.697447109292797E-002  0.490369563522938       -1.04730663316860     
  0.689240436761679      -0.239864690188042       0.128994680095673     
 -0.415446205913645       0.595650617970593       0.416340614618267     
 -0.299909008090873       0.183617038700889       0.394299218768759     
  0.105709342939310      -0.140829075948910      -0.111573082034245     
  0.430448475814529      -0.598823737879935       0.142211642281528     
  0.388787853090041      -0.184660452661046       0.246874685585618     
  0.516201982124236       0.245642517190075       0.214635572547565     
 -0.317144746786616      -3.363812170725167E-002  0.358979251386234     
  0.272735383987027       0.593097020175130      -0.336399458123010     
  0.314380167525144       0.225796868029736      -0.460295072940833     
  0.245938425364207       6.894427542576650E-002  9.972612573296345E-002
 -0.610355135329630       0.985111353752364       0.465886189386759     
 -0.660976402734410      -0.354842892427339      -0.111653907946552     
  0.104859264730968       0.226504434637313      -0.811521604020190     
 -0.642531956005950      -3.786096896857385E-003 -0.135883521627845     
 -0.289145454518386      -0.135860867681755       7.334121534187919E-002
  0.132277515156103       0.230449628092281       -1.12782648362572     
  0.278184266689034      -0.584937406732994       0.269469179263116     
 -0.472807885546771       0.325297679220782      -0.221390563031295     
  3.838881339305523E-002 -0.607933374936677       0.247285950280032     
  0.633131936352259      -0.323661043971762      -0.146376582854956     
 -0.165365720185366       0.434075074059699      -0.430924798478128     
 -9.506498080678250E-002 -0.336532126005365       0.680739069711226     
 -0.390294972273364       0.407419938372747       8.278495442590243E-002
 -0.752189234412181       0.168450593648545      -0.371792477021200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.654604816447989        9.81992974749417        14.1399813421413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.2479793586200       -3.28413243349302        7.09075009674832     
**************************************************
     Configuration num.    600
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.130787149796921E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17368675354517       0.555419059988797      -3.443297595423694E-002
  5.238619981680028E-002   8.14325899043098       7.682266923223663E-002
 -3.610031054624886E-002 -4.126950836010557E-002   7.68028719082620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09478632785291        1.80667274279922        7.51285083782623     
   3.05624334003595        1.36965166883689        7.54632355168706     
   7.19692771496088        5.72451130219792        7.69053870887926     
   6.59815921909350        1.12001569390335        3.72963386445294     
   3.00351012531935        5.42896133769060        7.70245886069207     
   2.45056400576088       0.919718977765828        3.77448819379146     
   6.61108612005685        5.38723360841543        3.81575675388664     
   2.68119383206371        4.90775851231223        3.91428923775472     
  0.744576994105519        3.07461031688088        1.92783947331609     
   4.90831727028960        3.33141467644626        1.88466928388519     
  0.778522934358697        7.10447691547787        1.98337681604071     
   4.84555067065535        7.43702310873125        1.89521515464387     
  0.711918382914851        3.07736342277289        5.73757221428093     
   4.87168434606669        3.38017059555363        5.71844120788647     
  0.819651503560045        7.10760755962999        5.88534046657487     
   4.85964611981271        7.40029504776182        5.78267289246012     
   1.01539173670294        2.54640461335170        7.65527179794981     
  0.358082490168370       0.822505648817295        2.16607756214657     
   7.01755340666742        3.88308627425458        1.55877068464596     
   4.35685059652279        3.63962602793510        7.61986740405306     
   5.16728909363167        1.49184700287598        1.43435643162760     
   2.59463256588007        2.77509747239687        2.20485420958463     
  0.433948603341168        7.37403486851974       6.908962808107016E-002
   1.11294181835774        5.18195023124586        1.68835089935346     
   6.72700996056024        7.17480079124471        2.31120197287094     
   5.08493858138693        6.87526481447111        7.68775972758240     
   4.56174333453118        5.11594698075287        2.21961599542860     
   2.99571320844943        7.72038451716576        1.62681722320041     
  0.452287700129388        3.47339963925568        3.88719033224248     
  0.479865688615140       0.836770508917277        5.44435433798556     
   6.99409273001281        3.86585905219727        6.06628633706794     
   5.25652849868589        3.05621826997204        3.86458463341821     
   5.18433036068163        1.52099130292726        5.96767968327153     
   2.67595716374178        2.82758451785138        5.41378742197935     
   1.26344678198094        6.94849512799221        3.88712517083535     
   1.04136273112742        5.25335376116418        6.19992886624596     
   6.77356106195468        7.14551369672387        5.51395108462628     
   4.61254796211900        7.90418881965393        3.82386906389294     
   4.55779713961471        5.20818071264969        5.34295695377757     
   2.99946700824214        7.53081993763143        6.14996764465967     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.542304467825     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.493284480943945E-002 -0.687991524957120       0.720175358639257     
  0.127667337751303       1.868061662042225E-002  0.545510777668586     
 -0.167594511264568       0.116984396017532      -7.086858113999742E-002
  0.677644958736952       9.346124219637501E-002  0.256258549344614     
 -0.441755101986494       0.890858474532990       0.425092875254394     
 -4.178258847552742E-002  0.243461163282395      -6.437709653232589E-002
  3.648126111520292E-002 -0.872086143472256       0.240447870290938     
 -0.623374124396332      -0.191478223662412      -0.784972281343768     
 -1.346881057588896E-002 -0.241822919716895      -6.939466737048855E-002
 -0.243072821620207      -0.378773847761560      -0.240510679765758     
  0.234643446845961       8.771471221101493E-002 -0.129840636560376     
  6.668770765780924E-002  0.125010330982326       0.136348591849485     
  0.766414249838821      -0.323241384403147       0.305118739784559     
 -5.728257141553119E-002 -0.532873737007610       7.030648592973011E-002
 -0.130757773159953       0.532842321851313      -0.961141970156728     
  0.385109700569411      -0.202709702901990       9.812071749933279E-002
 -0.397633278394882       0.590868331558022      -0.117654211486514     
 -0.370076723694102       0.426963630031520       0.441944777940413     
  7.391294589505212E-002 -0.223809058527126      -0.110463614988878     
  0.516479581703582      -0.862537322856888       0.134250146636245     
  0.527288317264566      -0.261881410039337       0.134974576160383     
  0.556718154385648       0.208855082794183       0.246578440514284     
 -0.421373345454120       8.927656247343063E-002  0.239448854146216     
  0.264214554244285       0.519118494018780      -0.220282878686031     
  0.367006548558222       0.151273422344287      -0.423432504521461     
  5.334672349803208E-002  0.207681014517065       7.820024213426693E-002
 -0.730760662233567        1.32331537008709       0.572147750791130     
 -0.294364044732495      -0.351820503339443      -0.212519652111377     
  0.137873492762529       0.135197268581672      -0.411864834525360     
 -0.618905411844626       0.250670715372282      -6.786101103191458E-002
  0.104491170140581      -4.529216475533898E-002  0.164288267254865     
  0.118152332626264       0.238262329610872       -1.16274679672986     
  0.244786706886944      -0.778755626682169       0.602818013228911     
 -0.460565950883690       0.321180274265694      -8.125395721653841E-002
 -3.068886445515059E-002 -0.725887017314693       0.247251660481832     
  0.636121941497475      -0.688579167698419      -0.262917070354912     
 -0.130046050704550       0.328552039838256      -0.352213575775224     
  3.633284027895153E-002 -0.420618733979597       0.263775451607488     
 -0.389920858042700       0.640133881701599       3.881849544388365E-002
 -0.406571965791742       0.244553703070400      -0.223973546026799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.29069183926380        16.1512907253545        10.1383865628248     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.4957322270284       -3.91972913578285        7.44486853450751     
**************************************************
     Configuration num.    601
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.130787149796921E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17774633789180       0.554722910820860      -3.375198991272647E-002
  5.236702978666258E-002   8.13983410190277       7.617681585059204E-002
 -3.612245415001393E-002 -4.129482270302796E-002   7.68499820947925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09781556680336        1.80704419331430        7.51309393236372     
   3.05963115393199        1.36167361587231        7.54858755153951     
   7.20185018807309        5.71890228530997        7.70204267890385     
   6.59893686324827        1.12405793883463        3.73087688430561     
   3.00217199953593        5.43034764695204        7.70222394795645     
   2.45675698668916       0.919542851474370        3.76730753077266     
   6.61156693611178        5.38662332192092        3.81399205671740     
   2.67350842429434        4.90477906475719        3.91529297132089     
  0.746999899760604        3.07719205317434        1.93101589778939     
   4.91679990462257        3.33696289368519        1.89361155741928     
  0.761676313520953        7.09379490137984        1.98643093705735     
   4.85553808192109        7.42411148465250        1.89575202056752     
  0.721791853968306        3.07826817240786        5.75167392634707     
   4.87689703825991        3.38888463979668        5.73026654186148     
  0.823098114421187        7.11163469834355        5.88217601377163     
   4.87304701612535        7.39445111174457        5.78783624257789     
   1.00640382897278        2.54653567817610        7.70075977530352     
  0.349190023367236       0.804063739221386        2.17368277778754     
   7.02316938319521        3.88519490001517        1.55692093112239     
   4.36007689449443        3.64919182976281        7.62663664188583     
   5.13996046230617        1.48875538776304        1.44279202944181     
   2.60294527616419        2.79174048596800        2.21309956335653     
  0.431936312468117        7.36747469374317       7.577195483773254E-002
   1.10956380023720        5.19936661132178        1.66315412266793     
   6.73311515401122        7.18914757906172        2.30380246099146     
   5.11078860010408        6.86947922002357        7.69208743240601     
   4.58007131572285        5.13110823781701        2.22687528246139     
   2.97644949501599        7.70057564734116        1.63475910790394     
  0.459547078911328        3.49907856579966        3.86924172161163     
  0.466382911479575       0.828768317427352        5.44238777923818     
   6.97647651834934        3.84372599040745        6.05835916583858     
   5.26449937186463        3.07002698524762        3.85469347267638     
   5.19323738188295        1.52944059664632        5.94666543704262     
   2.65930037178412        2.83932890499006        5.41215243867025     
   1.27499840997033        6.94020192715015        3.89586257202974     
   1.04153398751547        5.26046447462987        6.22029209275802     
   6.77559515270975        7.17086715695800        5.49182494799549     
   4.60236373368152        7.89579413434817        3.86210408818261     
   4.54610714199903        5.20554962120690        5.35147140512142     
   2.97929038420449        7.51779635783406        6.14159761891592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.567916760701     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.502183061013825E-002 -0.787388605298351       0.768802958859066     
  9.542210069714896E-002  1.576773787025588E-002  0.613805009924067     
 -7.819694086055011E-002  0.118045689628917      -0.163629479996173     
  0.636232170006729       8.932128365653599E-002  0.307827027777525     
 -0.484798774383320       0.972879253432452       0.466011194681231     
 -8.557158602654782E-002  0.150600685875017      -6.365494029176151E-002
  1.775332797981156E-002 -0.840852896279388       0.263319639624765     
 -0.522394340670603      -8.647614098202390E-002 -0.830356369442930     
 -1.348742328714202E-004 -0.193091478036606       1.107028458330529E-002
 -0.372884992797520      -0.311670405887178      -0.342151448461122     
  0.379793275015317       0.184246666633940      -9.305674757670583E-002
 -0.315311905163761       0.231268412394281       0.274620329826150     
  0.391963541345304      -0.213950144014699       5.872340555219119E-002
 -2.032557239561288E-002 -0.586619377025337      -0.155425471306386     
 -0.173804852020172       0.394063700839785      -0.745904033728025     
  1.329162873166459E-002 -0.148386160024590       8.643082695445276E-002
 -0.275338891628055       0.507922099429835      -0.562525279615650     
 -0.364293305510302       0.600407286251339       0.476858533681595     
  4.279647462638848E-002 -0.248957638517612      -9.254945270630134E-002
  0.534271592088972      -0.988402922496021       0.143964071631630     
  0.583400387197469      -0.266579598997136       7.416365636971710E-002
  0.495045139599760       0.163650136485102       0.240456006527873     
 -0.491910220191056       0.202902391384120      -6.809325424133375E-004
  0.241033254056974       0.294918241574162      -0.103519422070287     
  0.346669761013798       3.626048345078407E-002 -0.330903623555792     
 -0.123506652999250       0.306411614104118       1.147460001834520E-002
 -0.705345273662127        1.23827192217729       0.529647848548963     
  0.109734869425628      -0.296498222775967      -0.269403999358961     
  0.128703401809908       4.283225728449715E-002 -3.275320156022208E-002
 -0.543981020653858       0.490472389448254      -3.495594988444718E-002
  0.452315262582156       6.758253181050659E-002  0.200309364065626     
  7.398201148219938E-002  0.241221126633400      -0.932832910229800     
  0.147166883499928      -0.777993873996254       0.804360716299070     
 -0.324059508439923       0.217665738377120       6.198721434291331E-002
 -0.117358508120058      -0.725325185334619       0.157170749631478     
  0.549536933447809      -0.839702259667565      -0.371495282475854     
 -4.302838758642891E-002  0.165886912645514      -0.249104449604208     
  0.148137225648702      -0.431792869134378      -0.178080785178474     
 -0.309314236906416       0.679360571896046       4.963935771980257E-002
 -2.543180867256867E-002  0.333582179830359      -4.704712243862077E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.91333812934385        17.1614523216735        6.29516693996926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.9619703343913       -4.68789118191968        7.90632234646908     
**************************************************
     Configuration num.    602
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.145085553746674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19245543589804       0.536603935562065      -2.335458903069390E-002
  5.234939085379676E-002   8.13134086503542       6.816655404933379E-002
 -3.621405485929688E-002 -4.139953970352641E-002   7.70448612366966     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10368744630871        1.77414513682745        7.53379700461375     
   3.07673525098895        1.31931011391051        7.57047282297904     
   7.26083902088321        5.72585289688173       4.334693415155021E-002
   6.60973919713066        1.13524627668905        3.75046410194336     
   2.98532582191086        5.45609008334383        7.71234654758908     
   2.48079163327886       0.914404428480981        3.73846079283761     
   6.60948290568455        5.35612337661385        3.81309192410515     
   2.62580978887384        4.88778363582794        3.89986412829158     
  0.758715360478018        3.07681324813549        1.95550792499178     
   4.92331654777207        3.35552172076303        1.90559768225249     
  0.715478210411205        7.07455417160274        1.99667531086519     
   4.87829011945804        7.37435854976413        1.91607126141559     
  0.759121342004297        3.07721395594776        5.80235769356029     
   4.90280483454131        3.38189500873358        5.75727618608831     
  0.824477007670734        7.13882598892580        5.83445163660087     
   4.91635361173825        7.35659013819988        5.81863907093767     
  0.997801790076657        2.64790202201311       4.697793153539619E-002
  0.273353926630708       0.821620860305198        2.29548384963962     
   7.06379971914985        3.84202396468058        1.54386628936597     
   4.44390823414687        3.53826508667102        7.68336518279369     
   5.11929554013845        1.43287381829936        1.49571552743747     
   2.68952205407707        2.89132781817538        2.26750590356614     
  0.353718398742685        7.40711187274817       7.121247712766282E-002
   1.12907148400773        5.28654006256204        1.53604948444618     
   6.79658114275507        7.22699635677168        2.22721100505602     
   5.19589847950497        6.90241987600926        7.69405025906294     
   4.54990153316934        5.32579204554292        2.31093741394926     
   2.95478197358264        7.58660584619870        1.60840550832009     
  0.499600294918120        3.60954150272136        3.82029693692610     
  0.347350675731219       0.870839822278496        5.44125909593519     
   7.02732659716540        3.76666344672430        6.05870420365160     
   5.31317599070930        3.15580592753132        3.74173588556691     
   5.22941543769897        1.46692901293698        6.00501510243071     
   2.58749487352634        2.89538482476498        5.44065256325928     
   1.28028472529579        6.81494712144611        3.93466385217582     
   1.10039514659126        5.18702325039954        6.22935732648259     
   6.79933021652506        7.28615735267755        5.37808562607606     
   4.56438705040855        7.81163435251207        3.92842036946782     
   4.47584409855358        5.24117288416373        5.41989817858534     
   2.94347931557435        7.54248421189838        6.13220071750557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.612887053932     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273265799707382      -0.694356719090901       0.978243155207770     
  0.167965374724770       0.266805925317481       0.662323220733559     
  0.179892105592177       0.109427218700853      -0.533940397528071     
  0.175913746588768      -8.366875557856597E-002  0.276844171815903     
  0.134616629298938       0.388868416224018       0.253433727147928     
 -8.259651086018426E-002 -0.113316631625946       0.184072042922148     
 -1.410184837427999E-003 -0.185825185685289       0.240276841149908     
  0.265896617654109       0.174504595173329      -0.508127196229132     
  0.190824807261501      -5.539542576030226E-002 -0.237619840630512     
 -0.684947605482419       0.168236014352082      -0.887178744045274     
  0.395737692179089       0.946128556232620      -0.146245929652511     
 -0.394000567270767       0.404066529324083       0.146207024126529     
 -0.690607318656275       0.185452283627515      -0.495211688289831     
 -6.118359319439168E-002 -0.414719602487081      -0.298990842447269     
 -0.513207474611765      -0.456238931010980       0.310690542373058     
 -0.564689434127947       0.309486727677883      -0.505175064370162     
  0.527596126401025      -0.142765612695019      -0.363171960270585     
  0.650575783218249       0.186077067184426       2.394185807862304E-002
 -0.206998324824138       0.177448001898649       0.152257224034407     
 -0.104807583004507       0.112320207620712      -8.638389219096788E-002
  0.277435031261899       8.046869091426367E-002  0.176993796649488     
 -0.336775993099518      -0.307943902305342       1.996833778646291E-002
  8.784166821875052E-003  9.427147284618898E-003 -0.468817950935388     
 -1.383739630551474E-002 -0.511050421718480       0.340089207265418     
 -8.175611740195074E-002 -0.534973318034134       0.305123896216843     
 -0.424152215962984       0.134967654806503      -0.102743147182084     
  5.860033614863660E-002 -0.849251851023845      -0.320350593722967     
  0.226543100297631       0.429109270499692      -0.174733648209227     
 -0.176222287106035      -0.307792540884165       0.394390181762625     
  0.359660861911744       0.157538037308869      -0.201323225592216     
 -3.392693091540264E-002  0.562551441568061       2.137943024018246E-002
 -2.459088153471394E-002 -3.708516114444522E-002   1.18246924817946     
 -0.437155548037414       0.248942916481741       0.140696258472718     
  0.954145405452815      -0.673644274709756       2.348576938179886E-002
 -0.378313535695321       0.424157695757119      -0.456222706924740     
 -6.472066472284004E-002  0.469760019807390      -0.324615507408232     
  6.809959227666418E-002 -0.737556985034633       0.218737615069067     
  0.211903922010513       8.988846183556043E-002 -0.511659372105125     
  0.370736494275145      -0.346863432859340       0.254394081573978     
  0.343701633199870       0.413775589365053       0.337365801647458     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3744962757700       -8.68924157830772        1.77885194339063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.5372609391283       -6.12050889090915        7.18643508857842     
**************************************************
     Configuration num.    603
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.145085553746674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19559424642892       0.527922573215333      -1.671566639913170E-002
  5.235364581868832E-002   8.12853019644018       6.335259470696687E-002
 -3.623774353374620E-002 -4.142662035556524E-002   7.70952585380483     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10124204288672        1.75474741604783        7.54685316173462     
   3.08289810150735        1.30571822062236        7.58245348281846     
   7.26845363578132        5.71279907561020       5.200984338906309E-002
   6.61444866297750        1.13598009645530        3.76056780172705     
   2.97893848858448        5.46723289211850        7.71773349221372     
   2.48649352614952       0.910335730973125        3.73142589449249     
   6.60822011801971        5.34059180954646        3.81476661170120     
   2.61103132447159        4.88282450565972        3.88977378884909     
  0.767386153243208        3.07561124398627        1.96051255983111     
   4.91260769328050        3.36110461833592        1.89457103361737     
  0.711090932583085        7.08549667619231        1.99760052929793     
   4.87799570923203        7.36246280332444        1.92567505523763     
  0.761373155085454        3.08003157965036        5.80802074353421     
   4.90923363148736        3.37054935801626        5.75773430556845     
  0.816740306267135        7.14209765620549        5.81932266132649     
   4.91803324613873        7.34934625845853        5.82440176362137     
   1.01131661766121        2.66241118590544       2.326690757988182E-002
  0.275845253670471       0.847825396229117        2.34325927712782     
   7.06846774105862        3.82448141228054        1.54749557290301     
   4.47260662793586        3.49133235543203        7.70757903769192     
   5.13641184328242        1.41536771574544        1.52092449496165     
   2.70259646647058        2.91407207652165        2.28420676619739     
  0.286156597711799        7.39187057899610        7.75045879258659     
   1.13459020363046        5.28280764567731        1.51351412179209     
   6.81190772168319        7.21079552233439        2.21220967928804     
   5.20217058731459        6.92555881404689        7.68271325064052     
   4.52938930983765        5.35005862818810        2.32247963525140     
   2.97403651671340        7.56780076214352        1.59060350866453     
  0.501734971281692        3.63062107847346        3.83006404773806     
  0.317536856126425       0.896687462888061        5.43346804964543     
   7.06457292691170        3.77148819830305        6.06437238095806     
   5.31806252836432        3.17785968348209        3.75194414459686     
   5.21285565631582        1.45040606659607        6.04961679580659     
   2.60777147482674        2.87990603777677        5.45337883737215     
   1.25966176389574        6.78814442362077        3.92598972978264     
   1.12223385655567        5.17706210428753        6.20637192891663     
   6.81293110480386        7.28618971409948        5.35530734457932     
   4.56286740722270        7.78791012167585        3.90445512478003     
   4.47008748228887        5.23279077879453        5.45712999505404     
   2.96543327315833        7.57719639266941        6.15211206682188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.587470607599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.392627575491515      -0.384922079230003       0.898934496968268     
  0.235685434503436       0.486948171713064       0.553160624514121     
  8.845865450202262E-002  0.125837159541768      -0.652034351183779     
 -5.722575747172024E-002 -5.227982475140436E-002  0.292575323541421     
  0.385676241616290       0.122200035326451       9.034913062044772E-002
 -1.517303937208970E-002 -6.301674084208795E-003  0.387335191600101     
  1.071785503466609E-002 -6.178147477301069E-002  0.305667330380362     
  0.549873132893228       0.101834322140987      -0.203159614737869     
  4.319546025811929E-002 -1.623309167957717E-002 -0.378477696831329     
 -0.455241234979238      -7.835744200356565E-002 -0.401595181913301     
  0.321820021580407       0.735768579212229      -0.295899368705095     
 -0.104144364346558       0.468326508787479      -0.112738848440464     
 -0.261278082104181       9.307124613810636E-002 -0.592537267033143     
 -0.239875251194141      -0.373132790929006      -3.541345433921256E-002
 -0.571654328983530      -0.359155547163074       0.318453623950022     
 -0.377010509552500       0.391054367494972      -0.774177883527715     
  0.459958384483966      -0.225681450197034       0.101393578753565     
  0.877799368941904      -5.106838240288614E-002 -0.299003501184232     
 -0.126106307249427       0.253524840268441       0.191265936380220     
 -0.277249721459987       0.520872000883359      -0.336615746780377     
  0.180694989081630       0.197647767039398       0.221010717911819     
 -0.430981307212622      -0.443982760835498      -3.484092906059823E-002
  0.308800308455808      -0.258364807978717      -0.120017805234899     
 -0.144428268968415      -0.204957920070316       0.416130743350842     
 -0.179052372107526      -0.518243662190254       0.355597124759029     
 -0.292119458598614      -4.029307506536227E-002  0.170808704945069     
  0.184178347655637       -1.08766137590650      -0.488456380280858     
 -9.745910685811282E-002  0.518612436827955      -7.834401637612665E-002
 -0.153222441701370      -0.417675063586395       0.166091507008760     
  0.545019484744088      -0.137959920732601      -0.200800563221206     
 -0.494437487391240       0.550905400893503       7.680430345375608E-002
 -3.627305110684190E-002 -0.151639018562785        1.01012521592831     
 -0.271087842042923       0.279087661182387      -0.196044762587336     
  0.720988167001112      -0.657416702756003      -0.108333707041638     
 -0.286517618037769       0.688949444685946      -0.481516863822823     
 -0.117937985115489       0.737027805968442      -0.144571070883924     
 -0.123009157087768      -0.785345809970424       0.316044024321468     
  0.169632558115353       0.165201819087309      -0.134899637484787     
  0.353364123069425      -0.303393525114559       0.132668107081243     
  4.032784810671563E-002  0.160469881738785       9.641797100637010E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3922740094891       -11.9223643458777        1.02563497826529     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8336650024018       -5.69985792785517        6.54278443269560     
**************************************************
     Configuration num.    604
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.145085553746674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19749194002797       0.521642745228765      -1.127765956251980E-002
  5.235986413726546E-002   8.12645546085896       5.913949313382395E-002
 -3.625573419222403E-002 -4.144718709361085E-002   7.71335333954561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09832750210645        1.74002316628809        7.55870328798889     
   3.08803384963771        1.29594421613036        7.59257029783225     
   7.27358524047891        5.70361201613774       5.814735013966407E-002
   6.61729379043817        1.13565614544377        3.76836150446533     
   2.97503948184763        5.47582571305394        7.72137172028391     
   2.48981725125949       0.906848738996511        3.72742944812235     
   6.60677754935493        5.32932410657419        3.81709687871656     
   2.60125866316503        4.87981107089292        3.88157097858824     
  0.774517370716912        3.07455149307503        1.96138197557068     
   4.90268153878042        3.36467850767733        1.88376456684143     
  0.709261939943936        7.09826923786449        1.99584119165020     
   4.87721660444210        7.35661837690255        1.93163736407245     
  0.761377538347213        3.08273711981245        5.80908903419767     
   4.91266913778608        3.36001487088479        5.75927909985642     
  0.806824230814211        7.14220637334922        5.80846642947217     
   4.91746000084255        7.34729008733017        5.82572691344916     
  0.993433661735569        2.62568682383518        7.72050814311254     
  0.292814350908471       0.864723832626819        2.37197294681263     
   7.06793358941334        3.81494848113482        1.55575108206027     
   4.49015674337554        3.46624776169682        7.72124068899256     
   5.15195393094032        1.40475205793664        1.54540785136204     
   2.70463202274269        2.92441525911936        2.29476762331389     
  0.268118670081318        7.40676511031043        7.72811423775457     
   1.13748566181467        5.27553778621150        1.50430787218184     
   6.81910753174801        7.18858792607042        2.20763824802251     
   5.20010726558391        6.94318628214968        7.67747882280917     
   4.51664513457691        5.34837390704036        2.32149137513185     
   2.98970534394603        7.56409951988713        1.57644720242043     
  0.500445513735433        3.63866452469063        3.84079178305477     
  0.303553602708422       0.913748411373672        5.42583558618716     
   7.08315602873078        3.78410910216794        6.07141713443430     
   5.32058353565574        3.19101173639906        3.77641192712769     
   5.19463938153144        1.44325524878724        6.07911126164959     
   2.63325787271887        2.85683130896713        5.46124084853978     
   1.24129598061117        6.78160518259372        3.91249223988260     
   1.13784374449570        5.18492038927978        6.18929793173717     
   6.81974165893670        7.27432327081505        5.34515771635041     
   4.56407382659273        7.77421328235814        3.88318326838104     
   4.47151161788483        5.22088304477225        5.48524581430623     
   2.98595131949617        7.60570303264562        6.16826520792264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.596244202447     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.467608381660102      -0.137875108226136       0.790338796103501     
  0.278649667162525       0.670058671362641       0.465525322521730     
 -1.123646678207872E-002  0.150811312731009      -0.703526862742873     
 -0.152883788558446      -2.067801844162825E-002  0.285839571316960     
  0.538032306566168      -1.425403952042625E-002 -1.360399224099704E-002
  4.070696671082084E-002  0.116222540304163       0.556794947464851     
  1.658812876839525E-002 -2.977139191949698E-002  0.355971901004717     
  0.705810760838114       5.691676436094985E-002  1.642533306268373E-002
 -0.103283485206699       2.341999382759165E-002 -0.417622717798530     
 -0.243950928975359      -0.251046422841014       0.144114293443217     
  0.284886502607964       0.484576049330482      -0.386901267304243     
  0.103430180348535       0.439327000784704      -0.304112348765289     
  0.145453140614629      -1.037921641309963E-002 -0.622086175430116     
 -0.397520325514573      -0.303141708286321       0.135137946457857     
 -0.572415326251989      -0.230932915987641       0.240294908385920     
 -0.245796206319305       0.390720098435563      -0.869406212009781     
  0.307146989555503      -0.232073083187165       0.339592656627831     
  0.862675622172013      -0.151035604369442      -0.505201201964354     
 -1.220408686696106E-002  0.247165018109917       0.176596034037430     
 -0.364824685817291       0.700240071531142      -0.494597552860681     
  0.143299881092399       0.303508527766642       0.201001265544742     
 -0.415329789383158      -0.498723169407794      -6.946325245370111E-002
  0.472476114401470      -0.412320429485036       0.146666701341546     
 -0.213943134149405       3.551808965865742E-002  0.446108121011397     
 -0.205684899328325      -0.409930470541766       0.340461705512455     
 -0.160862100877262      -0.147061239741716       0.372794099462867     
  0.206596717685550       -1.09576705349611      -0.557174953192546     
 -0.325675934514547       0.506061531278375       2.257182368704758E-003
 -9.090924590073755E-002 -0.466685261832827       9.867568110628564E-003
  0.573458018431971      -0.312471877927199      -0.160500808286297     
 -0.672606503927290       0.478409855744173       0.150673078440093     
 -5.509047965176291E-002 -0.250122101717658       0.627191172144269     
 -3.815791515792576E-002  0.211667409656748      -0.372552941781337     
  0.363521066060950      -0.524127659928857      -0.195804844573725     
 -0.173173941299222       0.736780715310098      -0.423146182639578     
 -0.131189768789209       0.756017762011573      -4.787197167963378E-002
 -0.235803841890217      -0.716956855195388       0.358032773046492     
  0.154839242002747       0.168083742361894       0.117986943829579     
  0.270246841500250      -0.187221309342934       1.009603424393801E-002
 -0.192004034907557      -8.505434915423710E-002 -0.132793563251012     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7906530879733       -12.1994036497426       0.514008412883734     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.5810523451727       -4.93071540086614        6.26480143521989     
**************************************************
     Configuration num.    605
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.145085553746674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19877221383337       0.514775575520534      -5.421377788801029E-003
  5.236535743385516E-002   8.12407258798619       5.465401156239964E-002
 -3.627804167658624E-002 -4.147268878316424E-002   7.71809922355082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09424010386667        1.72483196393159        7.57278218571627     
   3.09369348529472        1.28664425434718        7.60470596258683     
   7.27814094391569        5.69383682218568       6.374010927013191E-002
   6.61934079071089        1.13521578469560        3.77764023804250     
   2.97097034893846        5.48407395806857        7.72608521200824     
   2.49276669558937       0.902851258204953        3.72541884082361     
   6.60447373041630        5.31717202999642        3.82069216946095     
   2.59247772337765        4.87667703412988        3.87334961300467     
  0.781233481963659        3.07352572934733        1.96093310666576     
   4.89063527052013        3.36737737968437        1.87352624743478     
  0.709427469285060        7.11218551686820        1.99196870079260     
   4.87530627974832        7.35266019315468        1.93744899166670     
  0.760420609758385        3.08498348940447        5.80765591108149     
   4.91332492291136        3.34733547641473        5.76312265631041     
  0.794423955953712        7.14089225164331        5.79904728007444     
   4.91577469227528        7.34621686458082        5.82405956745504     
   1.01560946498571        2.62583022840427        7.71395358323271     
  0.325193808528140       0.879881307390784        2.39120437489981     
   7.06748821632172        3.80737584438470        1.56755862906890     
   4.50257546324573        3.45176544435231        7.72893472971153     
   5.16864063946335        1.39482972081226        1.57398340657195     
   2.70082826756162        2.92837209599918        2.30215571812413     
  0.256354437035013        7.41609103241264        7.70804309179459     
   1.13761265894566        5.26808995933931        1.50416094180775     
   6.82256292133668        7.15965797016956        2.20671348927239     
   5.19255493503924        6.95766297987184        7.67719156739571     
   4.50677702751809        5.32996413411256        2.31312505109798     
   3.00046547271814        7.56584103531595        1.56284138593429     
  0.497184591884819        3.63809250887576        3.85345855896640     
  0.297956105028817       0.925288154113533        5.41748891096603     
   7.09136270009406        3.80094038233467        6.08347884753447     
   5.32339435522058        3.20171817262507        3.81038201638817     
   5.17450177167713        1.44103170062479        6.10434658407313     
   2.66175094365919        2.82563876703075        5.46703408700566     
   1.21897255604494        6.78638164435979        3.89388448659195     
   1.15210572589924        5.20576712479036        6.17329436823777     
   6.82360056223093        7.25130417114697        5.34339758731041     
   4.56655481208287        7.76123554953005        3.86361188396783     
   4.47761302597283        5.20533778748812        5.51572649567106     
   3.00467406441898        7.63253090709755        6.18166844219060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.629043886052     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.502936009787378       9.456349396835297E-002  0.680286262955692     
  0.273323635855913       0.850162154501302       0.399518283775568     
 -0.141950837982923       0.190200761618826      -0.724928871987560     
 -0.154778159048650       2.021069131806684E-003  0.243078234249836     
  0.669195590889366      -0.107991485059273      -0.108473073042486     
  6.833629275503671E-002  0.236475377186273       0.712218774121533     
  2.864544777981682E-002 -2.730808489468958E-002  0.402501716702427     
  0.790302327506802       5.172604998213359E-002  0.211027746918882     
 -0.253012365381530       3.930586118433107E-002 -0.432665760928687     
 -2.279655414232838E-002 -0.417330289639826       0.633782007250228     
  0.253159286810182       0.251276194127550      -0.454658992325906     
  0.287601807060690       0.341757596829007      -0.507511023671817     
  0.475681855632606      -0.138291896867034      -0.562591415498233     
 -0.542503046691939      -0.168906032808044       0.303458251712186     
 -0.525340225609706      -8.113737826306514E-002  0.126054548596148     
 -0.139834993536375       0.323498517087376      -0.828142049408465     
  0.105405577023767      -0.185708707260053       0.436595183221996     
  0.662729583973780      -0.201400592922319      -0.636063806733913     
  8.681566746075528E-002  0.200316115484930       0.137200898928000     
 -0.418282637692785       0.770334461687931      -0.537665755303774     
  0.121859792334318       0.438965500957812       0.143979899697689     
 -0.325410437682113      -0.506257319281191      -7.837727920664153E-002
  0.566644587252928      -0.504901907310022       0.377103552087435     
 -0.233758666572619       0.204508010031324       0.422137183992343     
 -0.215551314690805      -0.239774087823330       0.303765360534169     
 -2.841973355639623E-002 -0.221914269196022       0.528023356063895     
  0.172499775954548      -0.960943726620354      -0.573626788745544     
 -0.485744818984821       0.434280048297538       0.104233301725127     
 -3.524370529312885E-003 -0.470606467538314      -0.114856658608782     
  0.505502162725720      -0.428779920592327      -0.101019075552726     
 -0.666338553107570       0.354970778417261       0.209868061998402     
 -6.674250841187190E-002 -0.382325717545687       0.158867731889977     
  0.256648285395715       6.435317755033611E-002 -0.496614793234324     
 -4.454799220777522E-002 -0.314935831874404      -0.281616797451748     
 -1.208827727178692E-002  0.658515384557247      -0.281511632793232     
 -0.121087333239272       0.625811472513409       2.449747796960071E-002
 -0.323951311516200      -0.559286545379927       0.364963928757150     
  0.154538994661230       0.140063282587426       0.325524110746149     
  0.128474610999338      -1.991887675302203E-002 -0.148660108018927     
 -0.388128504875504      -0.343407737520114      -0.374071492124420     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.5624659503257       -10.9744890389494      -0.113451475060531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3138557344049       -3.79955650051156        6.14640771539659     
**************************************************
     Configuration num.    606
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.145085553746674E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19959737313740       0.507158668091796       5.268975455235553E-004
  5.236808968707991E-002   8.12148729270815       5.047930267344143E-002
 -3.630259289152212E-002 -4.150075548271931E-002   7.72332245788675     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08935642803108        1.70896991545998        7.58831454925868     
   3.10007486724806        1.27855047772983        7.61839899820722     
   7.28224577308704        5.68389207245999       6.870129416697590E-002
   6.62059158890296        1.13433065205987        3.78784664343616     
   2.96712599793273        5.49116504063537        7.73182619994962     
   2.49566431561225       0.898380476188477        3.72582149244359     
   6.60204644865806        5.30412198692523        3.82602868855103     
   2.58515456769531        4.87382523482140        3.86591035410775     
  0.787680910058173        3.07274330109236        1.95845178962732     
   4.87837215031196        3.36914488667337        1.86651631557934     
  0.709512734583168        7.12619537039120        1.98700174079854     
   4.87441465608705        7.35053505712213        1.94151524893256     
  0.760885576632376        3.08593931264996        5.80429674083747     
   4.91103493219395        3.33309176826950        5.77061122466572     
  0.779269973495067        7.13867337556702        5.79015215343818     
   4.91396291466977        7.34574354903136        5.81998275328772     
   1.04034727014986        2.62201748477031        7.71381824358717     
  0.367031743694672       0.890623761876589        2.40067135579293     
   7.06845778632076        3.80065171140762        1.57993012358758     
   4.50955633652799        3.44953012316371        7.72888909020238     
   5.18830260991123        1.38966300635268        1.60525358950087     
   2.69313904573451        2.92410308524016        2.30771098870756     
  0.250516978466443        7.41872108233289        7.69402499688227     
   1.13474970990384        5.26340439435763        1.50972738531832     
   6.82224324094495        7.12462355878098        2.21082448948172     
   5.18313189836920        6.96785861803060        7.68423376281801     
   4.49962411155027        5.29696713698363        2.29717781766509     
   3.00556564299595        7.57181549025472        1.55195532867617     
  0.493520279090376        3.63144830821779        3.86665875038851     
  0.300198132871997       0.928870485924895        5.40752749151330     
   7.08896231506080        3.82312581932062        6.09745216882957     
   5.32501981977005        3.20846589382532        3.84731688634574     
   5.15721866435675        1.43897357611093        6.12224669246376     
   2.68890922732365        2.79109847224170        5.46886446591420     
   1.19614372884829        6.79982831954887        3.87117034646411     
   1.16406462919174        5.23869155802662        6.15974252188681     
   6.82252165335819        7.21886917055907        5.34976483552334     
   4.56877146636650        7.74858662300281        3.84995445797648     
   4.48437210196488        5.18817503368371        5.54508690952140     
   3.01919855002202        7.65474036956587        6.18926546495572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.671529081963     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.492152081236886       0.289694269950842       0.577659176500667     
  0.237953534501149       0.980835635931911       0.336229045404648     
 -0.283474754465308       0.231932607756554      -0.722893891247535     
 -9.159263735266561E-002  2.249571233104463E-002  0.181263018938397     
  0.771111125233088      -0.149571056175700      -0.193500702971428     
  7.840833197575968E-002  0.328884948377678       0.841205053938844     
  4.072586650263821E-002 -5.932582577388177E-002  0.446965682349722     
  0.814024243506545       7.749006406451296E-002  0.352406553594223     
 -0.392169845501902       3.369196445616044E-002 -0.412892318595046     
  0.167487705815822      -0.574301955256270       0.918272108895354     
  0.247148908695268       2.898078727844599E-002 -0.521010100825852     
  0.404046734566803       0.197094463179833      -0.668522318571695     
  0.624636444277687      -0.252487351618642      -0.421286016020720     
 -0.642077649217006       2.461475715077727E-002  0.425076865039201     
 -0.436476185729072       8.753649470388666E-002  2.926883815398464E-003
 -9.315859482301886E-002  0.200918837729990      -0.652267475280051     
 -0.116039105472560      -0.101403419247270       0.387811203501217     
  0.321243420476805      -0.179397755208280      -0.703293050998064     
  0.163445214288767       0.120064665602219       9.074175502158702E-002
 -0.440328053845961       0.713429178696821      -0.408699392311665     
  0.107961688016306       0.555390576445391       4.399363055146179E-002
 -0.181469434210334      -0.453585398760879      -7.606673390150480E-002
  0.577839638168814      -0.502858857744568       0.537530084925594     
 -0.201211084805765       0.280583405040328       0.369404706710496     
 -0.215872112929732      -2.245815416056156E-002  0.248725785454932     
  6.999290849830329E-002 -0.243780877645647       0.580639834376114     
  8.909597557463189E-002 -0.690909135245477      -0.519688182051391     
 -0.536730190371852       0.323001771856565       0.203354333903096     
  9.076623362009545E-002 -0.437095442103647      -0.212152138819179     
  0.353599255574030      -0.463671045453614      -2.148961246196855E-002
 -0.459757829246555       0.161717957176717       0.244326734859550     
 -5.549227393522870E-002 -0.525606205032867      -0.289404770737842     
  0.554895018191026      -0.111547519967858      -0.538506181944769     
 -0.411509083791916      -7.777974981211049E-002 -0.335346599148250     
  0.149569042110431       0.479154216476088      -5.977423109831772E-002
 -8.821665817200196E-002  0.343752629521378       6.201085578639882E-002
 -0.352419049000398      -0.341303268251706       0.342728744745098     
  0.181293653319840       8.434747088985901E-002  0.438488114818746     
 -3.873226913959450E-002  0.169609107135321      -0.315148344145312     
 -0.514870352533926      -0.557578733037033      -0.560782263797190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5375472689885       -8.43207822090768      -0.900562628935815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9329194466576       -2.64670645861624        6.00143304346906     
**************************************************
     Configuration num.    607
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.151011585778901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17281993318352       0.429506575027579       8.876227053210847E-002
  5.234945767958581E-002   8.11296776223357       4.264538944152808E-002
 -3.650177750790053E-002 -4.172846131323635E-002   7.76569868775826     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02019025644681        1.59680072141154        7.79121304856427     
   3.14201343605648        1.27959109734812        7.76510026902875     
   7.24877590426408        5.62940113906710       0.116276969722377     
   6.62846251315038        1.13337290068162        3.90255924710126     
   2.97164310532729        5.57433212458766        7.79654972287391     
   2.50968274226761       0.869967541840659        3.81156273620415     
   6.54387092585840        5.17238120236674        3.95817717856000     
   2.55470668935797        4.87965035922893        3.85146561694530     
  0.775932110053225        3.05368883294453        1.90278429471116     
   4.80230473744224        3.25903470724791        1.99252819757407     
  0.761923817444871        7.18980302103821        1.90804215301853     
   4.90103558089288        7.35116086666971        1.94761923654987     
  0.808544315440245        3.03468904054060        5.82845775614683     
   4.76550067355112        3.27969951070077        5.89413592025820     
  0.657238842275603        7.15101149920126        5.74743478776922     
   4.82147335469339        7.32005191867751        5.80528691139607     
   1.05499156332384        2.61135269585031        7.69552199740322     
  0.351320340185469       0.951454641604929        2.08490525975095     
   7.03314792134797        3.76542356497313        1.65424327589959     
   4.31104475725338        3.43563215122517        7.80600217027169     
   5.33604211580792        1.41909461759305        1.63268949667367     
   2.70817462010750        2.75231590303219        2.26678430212236     
  0.387602436895001        7.34634445245265        7.75040651461420     
   1.13496915153762        5.28924913163677        1.67169918263306     
   6.76208919995007        7.05433741761350        2.34230589918757     
   5.08451234499164        7.01691305078022        7.76623953077066     
   4.34209807482597        5.20561509107290        2.20919721985903     
   3.00470397898724        7.68456352921679        1.67665885515823     
  0.473023427350573        3.45816742560276        3.86243683444394     
  0.248218702735698       0.903665911810198        5.42251304302646     
   7.11758443144576        3.76291198283610        6.29456448289033     
   5.24115078258997        3.04387846685456        3.91132969107676     
   5.36035163452436        1.39250161502138        6.10182190702997     
   2.64079382653726        2.69051128055308        5.42382796132702     
   1.15089140122981        6.93289422150428        3.85495215050698     
   1.21467858313602        5.21659730853744        6.10515994571661     
   6.74373387115777        6.95218381435196        5.63232723448971     
   4.67939197508275        7.67301178372640        3.86960255376447     
   4.36363295415973        5.13707070244664        5.47109365003287     
   2.94033659464951        7.61117532438563        6.04278171536830     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.715124692259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02486365092596       0.529465943798598      -0.213030369149240     
 -0.800012263669275       0.348995438161601      -0.369177446368424     
 -1.511100190201943E-002  0.171562908917081      -0.488095990088679     
  0.458644063065303      -0.356787564915754      -0.169367818013169     
 -0.259947131277113      -0.526586147695607      -0.358092081018759     
 -0.163072379376180       0.136031796154304       0.380360301111355     
  0.522948499113825       0.243290721640285       1.862463182597186E-003
 -0.358364334086285       0.172058899197915       0.320594296605534     
 -5.383598554386971E-002 -0.142941571113784      -8.144751380695965E-002
 -2.767592106685396E-002  0.707014554894885      -0.606745276310372     
 -0.119240762189802      -0.292286918629659       0.299148649366445     
  0.154853295617452      -0.143597920297465       0.363110988151018     
 -0.600323238931837       0.153394975113616      -0.346074732312897     
  0.340820435541614      -0.315234087268556      -0.747171702363658     
  0.669292018718412      -0.919297165856382       0.529429593205684     
  0.699639704978937      -0.279916362437061       0.227017775176981     
  0.263576949912192      -9.231002157055981E-002  0.725171685274735     
 -1.904484172960427E-002 -0.259354239691033       0.748327701733853     
 -1.696284266132094E-002  0.225413935528578       0.112809477953970     
  0.184084966076370       0.255996688539183      -0.211835222308538     
 -0.775405205317317       9.619346155505982E-003  0.268695706092285     
 -0.355938891440333       1.345845882275229E-002 -3.067555021825056E-002
 -2.491457159421363E-002 -0.230082041871892      -0.310009008551089     
  0.214946355868148      -0.157104354235832      -0.548315651011618     
  0.186212239181929      -0.213159481822902      -0.284345146710771     
 -0.126755000410393      -0.226500575698178       0.176202655907812     
  0.574197103362011      -0.647577252233879       0.201101357418415     
 -0.181619964785254      -3.569370457010317E-002 -0.310834157053237     
 -5.893747766843799E-002  2.014744442510169E-002 -0.166197120352371     
  0.177214619366947      -0.251198228556937      -0.102320543611929     
 -0.863148660122960       0.299812412548882      -0.188447952877708     
 -0.112365519759789       0.350202267932457       0.206191165360669     
  -1.03916906799165       0.287463324756390       8.592012165400702E-002
  0.643419927422753      -4.349816822043388E-002  6.766175449435458E-002
 -7.064640835389164E-003  8.174050969889117E-002 -0.219673444076718     
 -0.273671246581946       0.502344121131263       0.146831098251857     
 -1.624493901815968E-002  4.859727992840444E-002 -0.401139750739188     
 -0.280276457673713       0.389246843266413       0.306236303133516     
  0.382492024219721      -0.157236294419218       0.479430369376731     
  4.623655020906478E-002  0.341837625020132       0.495116722289517     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3561513588532       -13.3928608508554       -13.1161650326827     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.72862697653538        1.12848125807437       -5.18015487053514     
**************************************************
     Configuration num.    608
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.151011585778901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16617042863047       0.423377532191437       9.693958083845652E-002
  5.233708519023635E-002   8.11161659473395       4.342146759482692E-002
 -3.651155667972214E-002 -4.173964076314141E-002   7.76777919196849     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01570211946797        1.59251753118984        7.80859087194262     
   3.13934722451588        1.28591819114573        7.77592173457911     
   7.23941480904588        5.62765158102384       0.117681136386783     
   6.62916348036242        1.13274560749266        3.91129366770774     
   2.97283075104051        5.58021589317821        7.79980895289574     
   2.50815159885182       0.868664921663713        3.82417373341702     
   6.53643874449714        5.16115172016081        3.97315382988942     
   2.55088812228961        4.88300842287952        3.85180654390024     
  0.777297635277065        3.04733607144606        1.89557735481308     
   4.79303960273902        3.25472720843620        2.00530676802352     
  0.771102227674302        7.18723034945884        1.90486835027149     
   4.90169539142217        7.34815303129537        1.95692531746186     
  0.799247017924897        3.02525419712693        5.83671563093467     
   4.74984215990330        3.27690194563363        5.89280614544652     
  0.659808336809068        7.13624859463301        5.75333496886397     
   4.81083093500446        7.30925802283144        5.81008364632736     
   1.05388861177957        2.61664112366187        7.69950045863882     
  0.305007594550712       0.944199569391863        2.06514592620199     
   7.00770773807068        3.77695966050712        1.65060785045500     
   4.29120196385903        3.41094637226514        7.81893934801032     
   5.31998085283560        1.38587270432987        1.60692179600095     
   2.70958579501342        2.73800791408334        2.24600365305065     
  0.395950398138824        7.33717943819083        7.72573325303035     
   1.14482570157802        5.27501240503455        1.67042498305945     
   6.78500151351183        7.06421493425839        2.34049982504111     
   5.06496761005859        7.01930152695494        7.74522220752091     
   4.33575812675437        5.20585215591482        2.23215020300826     
   3.00976679125697        7.69432622777862        1.68445952858211     
  0.455363602058118        3.44619196369046        3.85356284824762     
  0.231284941074831       0.910477940242200        5.43469051417527     
   7.11306246663585        3.74035694851229        6.29841988914340     
   5.21144590828306        3.04981317062470        3.92037928250889     
   5.34960033060475        1.42022778424385        6.09896522973465     
   2.67223083007192        2.70421873131347        5.43016138163422     
   1.15148980718735        6.94501558750589        3.84788581410312     
   1.19467018710665        5.19843338815988        6.10241068049322     
   6.74945675370386        6.93739815844700        5.64856619747697     
   4.68440941637884        7.68948576484108        3.87263392523656     
   4.35317002581191        5.12545459666383        5.44894467467975     
   2.93587912939183        7.62192755956991        6.05608110657381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.666955692905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.905738830860377       0.478064690990295      -0.418120116472404     
 -0.711189699479375       0.293983922486486      -0.435230206389380     
  1.757355819104647E-002  0.136746617164636      -0.469453445229339     
  0.381106810048384      -0.288410963353776      -0.132005225763446     
 -0.326672537960625      -0.628289764908762      -0.351173506604111     
 -8.565715545068070E-002  0.246096755337842       0.377631088336446     
  0.542020338190393       0.274764099341968      -9.877783668569454E-002
 -0.444662423054891       3.572695706775876E-002  0.323813040738230     
 -0.216445392231127      -3.432505972280076E-002 -6.907142612322988E-002
  1.326101266662269E-002  0.531361440491492      -0.783738263445206     
 -0.273211718354518      -0.332717832756873       0.125630018744216     
  0.300727097965436      -7.570923143010522E-002  0.202244722707611     
 -0.225714354818874       0.168261644341243      -0.554479554486657     
  0.315627131622244      -0.383830599471404      -0.646504359736940     
  0.565756708041389      -0.658029450531356       0.364069849870216     
  0.838887940539940      -0.142807844472507       8.841037241356683E-002
  0.219700364707961      -0.105143831857345       0.766478382305346     
  0.207897778903721      -0.229567941430073       0.791599617517069     
  0.107914223988262       0.117313001132839       0.180913935085725     
  0.279693076631146       0.568256159424814      -0.221621357367511     
 -0.806975814233754       0.315474890839423       0.527883410423735     
 -0.466023798215718      -6.992495590392295E-003  0.145967800257277     
  3.546935528558986E-002 -0.255841320829652       5.762058928908358E-002
  0.222833823128489       3.338807593722296E-002 -0.543163888477491     
 -0.116367164206250      -0.312017059275369      -0.279766588235546     
 -7.426319717851007E-002 -0.346105530652194       0.518019001675554     
  0.611421858826334      -0.571474330745937       3.383821657374177E-002
 -0.292841507324105      -0.174481680344756      -0.239652449666924     
  7.904054353917205E-002 -3.887997392178480E-002 -0.131514257182038     
  0.340285282793219      -0.422690693134821      -0.151481097571436     
 -0.949246781100231       0.437448994656329      -0.143571856239408     
  7.116640997319963E-002  0.182166944395804       1.301764966338741E-002
 -0.949241009015352       2.638549099786706E-002  0.132621758366734     
  8.833709460921382E-002 -9.055614068291021E-002  4.078733502699369E-002
  2.711109105919762E-002  4.277704794761181E-002 -9.920799527595066E-002
 -0.145719408936677       0.586853155360168       0.149380563167074     
 -0.203669082593802       6.145655956208824E-002 -0.471239401942251     
 -0.286108817174616       0.301919904349605       0.408348682962775     
  0.401622644262784       5.184753085486223E-002  0.648938508882362     
 -6.768896514551702E-003  0.206706141179095       0.348963211703913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6647474054544       -12.7517501987859       -11.6001211158538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.63717258134985       0.499453537503067       -5.78381016603528     
**************************************************
     Configuration num.    609
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.151011585778901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15921730870252       0.417687024692712       0.104183198609501     
  5.232615464298045E-002   8.11078743979468       4.461318105121165E-002
 -3.651935422371690E-002 -4.174855483623740E-002   7.76943810781585     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01224545655347        1.58968201878849        7.82400203157734     
   3.13521977589707        1.29251816429088        7.78573913302743     
   7.19323319570323        5.58459670336951        7.88688896192549     
   6.63022829021828        1.13211386676869        3.91884735565234     
   2.97323838772240        5.58524594162963        7.80184445098970     
   2.50611668022222       0.867976694430010        3.83684155843626     
   6.52964676545267        5.15119981294267        3.98739856742482     
   2.54557388705992        4.88714936006611        3.85293711288001     
  0.777079745495920        3.04077895211573        1.88762331134637     
   4.78378732768230        3.25410196351987        2.01405193496296     
  0.778715653510204        7.18348799448779        1.90302933616398     
   4.90361045301099        7.34582181722298        1.96553963548374     
  0.787588059933544        3.01530001713097        5.84239324038116     
   4.73455708370004        3.27212951676700        5.88891279529865     
  0.664095898630173        7.11743763419438        5.75961101300557     
   4.80368433976158        7.29870056020853        5.81507480354831     
   1.05528408647513        2.62349460331866        7.71372858236098     
  0.259540767250244       0.934254363024917        2.05759957338809     
   6.98559385930251        3.79250599858778        1.64881388032744     
   4.27939172241914        3.39217888865905        7.82666080779858     
   5.29060394292065        1.35609100594324        1.58971454542519     
   2.70435802040663        2.72276897336662        2.22700435832193     
  0.406024833548799        7.32314690261318        7.70152240881299     
   1.15722890566690        5.26239983175297        1.66318803155231     
   6.80784026872670        7.07012548974184        2.33368563039286     
   5.04314754281948        7.01752389588783        7.73015427934760     
   4.33946223458500        5.19608622059717        2.25503985834118     
   3.01108421934368        7.70399817908085        1.68912376988073     
  0.439832196668007        3.43216029338249        3.84588389490386     
  0.220180424882472       0.913679896482798        5.44533499897636     
   7.09717000495436        3.72688553707525        6.29794477194294     
   5.18066235352650        3.05876285459415        3.92853169421059     
   5.32751638941585        1.44751396141080        6.09749710865467     
   2.70308173658438        2.71779008915438        5.43600332460067     
   1.15141292161652        6.95753956304640        3.84113256599542     
   1.17349791188018        5.19144518517402        6.10207336908237     
   6.75071595016482        6.92317594450690        5.65780529850944     
   4.68443153941017        7.71097372681662        3.88091754903616     
   4.34962676243523        5.11706280243200        5.43469504523066     
   2.93171139694154        7.63614522651207        6.07531051381477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.610725487160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.702790948233727       0.418479929124105      -0.570093710739765     
 -0.616006323809441       0.228412549307651      -0.489757915935578     
  1.199065297053509E-002  0.104970480744301      -0.435009253838230     
  0.258815100231244      -0.206419300982586      -7.551955731181187E-002
 -0.351644572698401      -0.711625783267718      -0.341871549065761     
  2.635075427383447E-003  0.354633394823416       0.363185884220078     
  0.526516588914488       0.269428522186563      -0.196706019709670     
 -0.452581051919954      -9.935464250009543E-002  0.317743759348415     
 -0.323246165107523       7.680876183586861E-002  1.363770808149396E-002
  3.696805063106198E-002  0.355301383420291      -0.883502410184627     
 -0.385096479961104      -0.365519961070451      -2.885696818352339E-002
  0.341357690680086      -2.828337409146624E-003  0.103946515667698     
  6.229808355181013E-002  0.192788483100040      -0.648801562303578     
  0.310138380195749      -0.315783298854517      -0.531105435050365     
  0.476459173373600      -0.348421764140720       0.177859226541878     
  0.843800098380614      -1.234026748953071E-002 -2.307445703594271E-002
  9.510647505299519E-002 -0.106458948674160       0.602973275133081     
  0.405932210732205      -0.185708227236830       0.743017609739188     
  0.199835303879085      -3.623612578129971E-002  0.215008388446250     
  0.344327274367108       0.840967722416675      -0.174593789330288     
 -0.662301645705220       0.556081189934233       0.645499121565698     
 -0.522967568612434       4.099371182790934E-003  0.323079675569213     
  3.381006782329021E-002 -0.187413339030246       0.432288476999477     
  0.222837372273411       0.200711697254260      -0.470115308220462     
 -0.406972080448455      -0.371560299584401      -0.244033790543913     
  3.409730707840983E-002 -0.440930303849729       0.777706826991269     
  0.562612360901296      -0.388762019928366      -9.906985610981157E-002
 -0.359167216879155      -0.347599066734395      -0.132742190847598     
  0.205485284537511      -7.287621246142963E-002 -9.664194338470379E-002
  0.436714482524203      -0.534180911516264      -0.160574264929786     
 -0.874881401947705       0.474940235719434      -9.890846298569099E-002
  0.269434106190061      -1.093618198106157E-002 -0.194371807332790     
 -0.730128674116675      -0.303064277742491       0.208415682564824     
 -0.494959575767451      -0.119734599595636       1.735310444268471E-002
  6.601414854351428E-002 -4.296433223853344E-002  2.816766711082072E-002
 -1.418481699748859E-002  0.547745140769122       0.106096266047603     
 -0.324783979801772       0.105409908219129      -0.499680033825425     
 -0.251387500246914       0.174281632041200       0.416435250733070     
  0.343702682732031       0.261456198019662       0.738563818951008     
 -2.934295782132071E-002  4.565880759593917E-002  0.168611234206703     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1031583671438       -11.7694364600064       -10.9117614739954     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.34691213248737       7.457317501625989E-002  -6.39410119026765     
**************************************************
     Configuration num.    610
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.151011585778901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15078224516970       0.413293940837899       0.111351661250982     
  5.231715106937645E-002   8.11038317567351       4.598173902224458E-002
 -3.652700037927818E-002 -4.175729584361847E-002   7.77106481600034     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00860605419116        1.58859227309210        7.83839488562213     
   3.12905653707126        1.29991862309555        7.79485658732740     
   7.18211708121943        5.58503794117492        7.88801824208565     
   6.63074744128322        1.13162017312710        3.92623932479556     
   2.97221145170623        5.58994240739833        7.80296991927437     
   2.50405221815266       0.868709220460507        3.84957721612014     
   6.52241981367963        5.14296710764147        4.00167223888555     
   2.53853230005212        4.89158259685438        3.85465786342377     
  0.774164119973178        3.03386396917271        1.88003614047878     
   4.77363381046652        3.25669084645142        2.01926393221055     
  0.783835843954012        7.17934716648576        1.90080485419271     
   4.90657432481250        7.34476767854716        1.97458372723265     
  0.774672684508770        3.00645837373803        5.84454174075172     
   4.71961361740387        3.26718992248221        5.88342914862298     
  0.670057580196035        7.09796935817987        5.76679762663433     
   4.79947019021256        7.28932466906802        5.82021053902964     
   1.05620665959935        2.63021812086212        7.73542980042586     
  0.219746003744029       0.920881318964572        2.05964586361594     
   6.96733928692447        3.80781397490161        1.64981212958752     
   4.27164008710462        3.38571657210907        7.83079220540707     
   5.24995913781315        1.33452594044875        1.58411969919243     
   2.69187070696457        2.70577876098501        2.21201245591045     
  0.416433291849651        7.30669128580551        7.68369732337625     
   1.17117625960156        5.25384982375194        1.65133219391724     
   6.82256229819656        7.07228363841626        2.32428350590120     
   5.01877648421851        7.01056588254792        7.72781753264764     
   4.35203059004125        5.18203224481041        2.27716940390593     
   3.00646079081422        7.71053017672748        1.69466349678721     
  0.427341082652122        3.41771844650833        3.83982870402933     
  0.215758639548774       0.909267420301321        5.45213150086738     
   7.06835328621272        3.72348913994801        6.29480160802034     
   5.15456691839679        3.06847222670106        3.93340336261199     
   5.29719172381814        1.47002800779144        6.09811392811399     
   2.72321558221764        2.72837181159547        5.44093120082334     
   1.15091002965662        6.97028496467545        3.83448046820312     
   1.15141035275539        5.19587046358571        6.10391922945775     
   6.74493411792097        6.91176135839678        5.66250682762861     
   4.67949680695546        7.73756960043710        3.89613527676086     
   4.35080045406494        5.11570510974014        5.43056038645631     
   2.92557126025823        7.65118890529357        6.09714618900570     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.578432354305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.445504420999481       0.357817732497098      -0.650174939269327     
 -0.512674242609159       0.145652795439250      -0.507633482984086     
 -2.932928019654479E-002  6.116779184143304E-002 -0.377209905265834     
  0.120228164872463      -0.140316091489446      -1.286072713433157E-002
 -0.341808140794862      -0.756346815226644      -0.316529878785542     
  7.849986182505315E-002  0.416092208780451       0.317379148900855     
  0.485927543442408       0.237733950407931      -0.296430603048128     
 -0.391586069457760      -0.196212532580415       0.284925992099973     
 -0.386207769979047       0.186193328270059       0.161482614990189     
  5.013614365136600E-002  0.191170261823660      -0.920179608055720     
 -0.425849298699620      -0.398225778985341      -0.115398028568098     
  0.230780031334594       6.384656593883578E-002  6.483907528393194E-002
  0.201528538634576       0.219552671455801      -0.631092794385403     
  0.326881871146406      -0.129963765270682      -0.382914275690206     
  0.391742669396833      -1.799822692216594E-002 -2.989231389555841E-002
  0.714688027770116       0.114864629838823      -4.120225748345641E-002
 -6.899770611433299E-002 -0.107224133180796       0.263559520826299     
  0.543978757584323      -0.103285532792738       0.616514282251471     
  0.267973940847058      -0.198573343384445       0.215293493203567     
  0.372035209239398       0.992707489429960      -0.120944080497397     
 -0.384297146863122       0.729032957070575       0.620453290691250     
 -0.511322753328229       5.940680920488176E-002  0.472944556226685     
 -2.439299885659984E-002 -5.139718001887368E-002  0.730382161577449     
  0.198537354375806       0.309517383619943      -0.341598703874390     
 -0.603902456959327      -0.394101578492234      -0.183519547852441     
  0.186415366674937      -0.475957075878927       0.864408694568298     
  0.433659363848722      -0.164184987163751      -0.168506884333772     
 -0.357227187618157      -0.499562240565393      -4.274505185013788E-002
  0.302776803759325      -7.756594428931453E-002 -5.968370812806230E-002
  0.457475783665980      -0.537292220915790      -0.110773197289001     
 -0.663160559841029       0.414195624472262      -6.708884731032552E-002
  0.417084886384334      -0.179342347581698      -0.330868101081575     
 -0.457103764324255      -0.636634230317158       0.310576666123881     
 -0.947854120872318      -0.103220394655480       1.037404537174258E-002
  8.848403709798595E-002 -0.176910627241020       0.162074057924958     
  0.114197928308336       0.374147097107468       3.155887696679536E-002
 -0.359894829351557       0.170775716966613      -0.482070385464516     
 -0.181612178100637       1.833373729012786E-002  0.331863472991160     
  0.226043060122735       0.391447024927591       0.734503551126550     
 -2.329990501077272E-003 -0.114551503144445      -4.704930366735284E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.7941657992245       -8.42337511754781       -9.28397828254400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2823670820240      -1.994533155815062E-002  -6.80485614012120     
**************************************************
     Configuration num.    611
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.151011585778901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14145121429596       0.409210423314261       0.118569785144358     
  5.230982796019047E-002   8.11008312901993       4.713479576680797E-002
 -3.653296702021403E-002 -4.176411684693542E-002   7.77233420995467     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00550854501840        1.58802090153172        7.85099838736382     
   3.12101542877181        1.30720751330689        7.80322480088655     
   7.17023685522310        5.58620602040452        7.88802455130956     
   6.63046296856603        1.13078700354714        3.93361693718252     
   2.97070340355563        5.59329320899421        7.80331422959993     
   2.50199923877036       0.869825277896900        3.86259790198944     
   6.51537709274597        5.13525472650851        4.01527973397904     
   2.53053697777118        4.89571365557942        3.85625013366993     
  0.767401610169782        3.02747199510665        1.87301477191163     
   4.76322744505599        3.26071101699198        2.02158634539964     
  0.786278140557669        7.17436080530174        1.89761861431206     
   4.91093753869751        7.34484214139957        1.98246624884131     
  0.762466985947193        2.99981113810783        5.84353503500481     
   4.70536585002766        3.26116221030902        5.87654113352146     
  0.677990829608444        7.07958616779488        5.77334081943852     
   4.79879026321949        7.28177296942545        5.82552023435062     
   1.05653795037331        2.63714578088171        7.75985471819312     
  0.186989743661656       0.904390957398331        2.06983731325513     
   6.95249352036239        3.82098697862614        1.65289896398477     
   4.27100986098095        3.39366148978735        7.83111629090830     
   5.20418711732003        1.32446009350992        1.58839149507723     
   2.67220605277615        2.68799711745010        2.20421667877565     
  0.426343686079180        7.28826572471758        7.67663201905457     
   1.18651052883751        5.24979658660830        1.63201044052017     
   6.82698331956771        7.06895827782900        2.31276663501003     
   4.99279596354225        6.99765251564741        7.73836544823002     
   4.37051976928697        5.16627784988149        2.29667856905612     
   2.99558802375006        7.71109802939776        1.69892784960158     
  0.419369814876455        3.40220678740778        3.83289971152193     
  0.219380482344112       0.896375478007910        5.45663921901656     
   7.02798466350971        3.72891370438430        6.29268878659212     
   5.13336799554592        3.07647896161045        3.93384053557960     
   5.25984124662998        1.48161999724221        6.10168413728861     
   2.72641164954087        2.73716994603983        5.44591612083536     
   1.15014149354837        6.98042687688869        3.83064627414872     
   1.13285814919537        5.20798368090155        6.10618997220209     
   6.73304993653268        6.90442172944769        5.65914793134997     
   4.67152486967684        7.76582166536051        3.91651327909514     
   4.35571268553189        5.12200199577314        5.43809305796185     
   2.91962209840591        7.66482310850732        6.11928013979393     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.598294160649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.182780422987980       0.303935966996231      -0.661644993737626     
 -0.404249460553954       7.330475954864643E-002 -0.486203903481741     
 -0.106229909548091       4.776808181529445E-003 -0.291298598974583     
 -1.620393011758533E-002 -0.104011663435450       5.313515239317871E-002
 -0.304050419051039      -0.771579077482114      -0.291064299388217     
  0.127912407129789       0.434441762329752       0.237104509247124     
  0.424409546920803       0.199774802184643      -0.402083886722099     
 -0.279051201262195      -0.252357017432468       0.229368465486218     
 -0.402403016524346       0.293641226836056       0.372957251457878     
  6.479340640660308E-002  5.185907152495934E-002 -0.932675837416897     
 -0.395769205242729      -0.434297281098485      -0.129729747090705     
 -1.071588082336777E-002  0.107575156319987       7.906787242278315E-002
  0.185007636292658       0.249509450502449      -0.552808612648319     
  0.339851039700652       0.138049321387380      -0.212524978105392     
  0.307167118744703       0.318701022399709      -0.179443639188420     
  0.486513750234516       0.228191747981482       4.087979748443327E-002
 -0.242139736164779      -0.126526686589292      -0.175960225516537     
  0.618475037498630       1.485130620158645E-002  0.424249526873847     
  0.326859497477817      -0.351376031415696       0.193453607671677     
  0.334375161584569       0.981900714842752      -7.385129755301087E-002
 -5.018634716114788E-002  0.818368441162141       0.508991058521089     
 -0.426692243277787       0.142009507509087       0.567499719677662     
 -0.121353951148890       0.130291874990615       0.868819484646288     
  0.137221521073113       0.352785303827435      -0.136851459173526     
 -0.687965719521684      -0.380438694000257      -0.102771915245888     
  0.387387697491510      -0.437971024915723       0.775743400954312     
  0.248464651275620       6.772802655256030E-002 -0.164773395924457     
 -0.290934944314175      -0.591454860028802       3.972621625669907E-002
  0.343147802285719      -4.901198905404328E-002  1.004625755899468E-002
  0.401593174722851      -0.420150654633332      -2.539571104040446E-002
 -0.334761691579047       0.260353169616430      -7.916481208388171E-002
  0.497483976698977      -0.314042740307676      -0.341590181751547     
 -0.179054552241332      -0.890436849501596       0.407134661137235     
  -1.18175828399901      -4.682809116778167E-002  1.646447233915940E-002
  9.963969801744758E-002 -0.337649428236503       0.240679570976402     
  0.216574163427345       8.166157485279553E-002 -6.523846658219443E-002
 -0.304534279777192       0.245434441625972      -0.400650351915991     
 -9.512225917431957E-002 -0.140168188988412       0.162770454126375     
  7.427581171282743E-002  0.391986756186439       0.631268770805145     
  4.635034511723083E-002 -0.251543068623795      -0.155157810490447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1589101284620       -4.18051689626751       -7.51140290995437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6028354796975       6.689989592924397E-002  -7.29345020695992     
**************************************************
     Configuration num.    612
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.163852402742553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13202266645795       0.405708238607192       0.124728672347966     
  5.230430755353953E-002   8.11007094723107       4.830110362041683E-002
 -3.653581893322467E-002 -4.176737712492428E-002   7.77294095019149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00256725461458        1.58836725012922        7.86062890978639     
   3.11212247079015        1.31463370823153        7.81005482518711     
   7.15835254991987        5.58801174871381        7.88591707396473     
   6.63020814259252        1.13049251363037        3.93973776691767     
   2.96920017837652        5.59538543250667        7.80231087160927     
   2.50057075901736       0.871138017470472        3.87519789471689     
   6.50863816334993        5.12849233137744        4.02658224884142     
   2.52196354236983        4.90018202822795        3.85749755636533     
  0.757591371514070        3.02202318025921        1.86759948599140     
   4.75350733790521        3.26473669641666        2.01885834213368     
  0.786935753673698        7.16798996782253        1.89387372755198     
   4.91516756917344        7.34605937103458        1.99039411289095     
  0.751443755079072        2.99442548011054        5.83959269238395     
   4.69270452017166        3.25561965598555        5.86802883282011     
  0.687170656738166        7.06355451379816        5.77850922231336     
   4.80177387195990        7.27619046891646        5.83027401657946     
   1.05161215447366        2.64497484893331        7.78244499395111     
  0.162264764866843       0.889008933054242        2.08524315761131     
   6.94362265937172        3.82945920909775        1.65561462406925     
   4.27581512174198        3.41567062629563        7.82792316464342     
   5.15770033882083        1.32636287418832        1.60223231015568     
   2.64579995682516        2.67302804448290        2.20302481542765     
  0.433006981691750        7.27276542038240        7.68149062087672     
   1.20542932233223        5.25228273296059        1.61010084607544     
   6.82089681833448        7.06181242653129        2.29729274366763     
   4.97337256863399        6.97986128626034        7.75993586203132     
   4.39228969798434        5.15323040710528        2.31144640982829     
   2.97844148653937        7.70402502340943        1.70169248126009     
  0.414555115240953        3.38671227845378        3.82657926688585     
  0.228389494390806       0.875931201514935        5.46122957026041     
   6.98127071413186        3.73834460405967        6.28964831758408     
   5.12015970990972        3.08119386080467        3.92849887967480     
   5.21965758920370        1.47878074104069        6.11033527783825     
   2.71114784494420        2.74540153315789        5.45009369452574     
   1.14934668857922        6.98656883228765        3.82963738000807     
   1.11914568728526        5.22344865613261        6.10540580006824     
   6.71439377900442        6.90383106301668        5.64850866446159     
   4.66210940250387        7.79214861794727        3.93942552757458     
   4.36289719394203        5.13484941939542        5.45581189811912     
   2.91631413663640        7.67606919947472        6.13465928444526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.661528523960     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.836439054057169E-002  0.246755404526871      -0.617327066158093     
 -0.317110449932534       6.517679894228102E-003 -0.434110925041851     
 -0.206521534465519      -5.863028454394033E-002 -0.184909853162929     
 -0.138997534382025      -0.100855128285863       0.120986571655672     
 -0.233012742335602      -0.750989607464783      -0.264854833583974     
  0.142653111888621       0.412551428125807       0.128588542354344     
  0.356964317996889       0.168627402861709      -0.511995050418703     
 -0.145019498203066      -0.275515994058879       0.148840215719420     
 -0.398756532699517       0.386090388579686       0.617366432887335     
  8.210655501175769E-002 -2.459472242428636E-002 -0.891328228947577     
 -0.323806012377946      -0.417654371806426      -7.757949353407252E-002
 -0.326075466921523       0.114589585319185       9.538644947552506E-002
  6.377258939887058E-002  0.283749388790989      -0.459294073627950     
  0.346951389427587       0.351253746491979      -3.354872824618263E-002
  0.209623472094261       0.668111417847810      -0.237403458598626     
  0.190420535324533       0.337350257057722       0.206411591709983     
 -0.353363793030938      -0.173944671105798      -0.648792734705299     
  0.647566648433115       0.110224476049478       0.205817044439925     
  0.350172901569566      -0.457550209134288       0.160594517809077     
  0.241039299015914       0.812146077828018      -5.185426705348563E-002
  0.257979375801542       0.815166455779069       0.340494823468657     
 -0.260779797752157       0.222033444694221       0.597549495138582     
 -0.215371902455760       0.294666916605747       0.802566996260607     
  2.348292021349636E-002  0.311610714884524       0.101720139834303     
 -0.644332080636169      -0.344107654770955       1.345823221190778E-002
  0.566038822429726      -0.334247822118409       0.548703969884469     
  4.152730246267690E-002  0.257757771526405      -9.998810884604654E-002
 -0.164351372009533      -0.585672710508230       9.358672082605624E-002
  0.328586788165970       5.200589695715237E-003  0.102934375407661     
  0.299902834226288      -0.208493969921366       6.175922389962105E-002
  2.291046834876619E-002  6.770987794883183E-002 -0.121247583913964     
  0.494176417186947      -0.398530893410469      -0.215113842139058     
  2.999180976682715E-002 -0.942486625853724       0.460699811289293     
  -1.15683929011564       3.056218306179926E-002  4.139620960076906E-002
  9.479688343691643E-002 -0.491846903842838       0.265257194643150     
  0.283203803763450      -0.280022415343700      -0.143235357092438     
 -0.124733663426255       0.290368016643259      -0.283849355161991     
 -2.175147211565085E-003 -0.277936945279082      -6.688165474250843E-002
 -7.738145837215539E-002  0.264938262982665       0.446521600920547     
  8.326739847844111E-002 -0.351355601208614      -0.223265344408338     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6252250781252      -0.162885987937565       -5.93644205120119     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2661136343568       0.173542357449415       -7.89801003916932     
**************************************************
     Configuration num.    613
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.163852402742553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05248103982223       0.389096514064095       0.129405689087708     
  5.233022712517200E-002   8.12393896370190       6.199817942488327E-002
 -3.655139292286317E-002 -4.178518115170533E-002   7.77625429324314     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96389314746494        1.61026469339309        7.87621467913387     
   3.01180889651215        1.38845941633425        7.82101201832775     
   7.04337929792913        5.60878658770112        7.82708278221614     
   6.60551119262741        1.12795229649820        3.96022211046668     
   2.95296554998966        5.58447944401380        7.76228818321286     
   2.48846949597211       0.906852357399103        3.96756974600466     
   6.46798187089262        5.10593275672626        4.02680627507382     
   2.45816054556495        4.93382810778965        3.86340447985921     
  0.657928613011549        3.04576260411906        1.94315813257009     
   4.70073787834190        3.37491741927498        1.91155233525851     
  0.769917479132536        7.10299234755264        1.92912289389769     
   4.78956351350956        7.35684166315427        2.05918263487834     
  0.600571400099249        3.02265159397267        5.75255686197412     
   4.65458023586567        3.27140378128493        5.83759000119451     
  0.761500740651659        7.06551047609861        5.82439247771518     
   4.79560349913605        7.35885828323283        5.92351154749485     
  0.844143788694979        2.58849488479797        7.67321241830646     
  0.327444223473166       0.847614211518688        2.16701044376452     
   6.85863122477613        3.71329914242184        1.66807515075483     
   4.32514749311655        3.62051138316795        7.76319077385593     
   5.09455189273946        1.47633478359732        1.59158362769590     
   2.57900675105516        2.75940289297179        2.31028076572433     
  0.326743959280063        7.31849805952264        7.71876322071393     
   1.17438669851019        5.22276298661500        1.64458148155357     
   6.69201238523194        6.93527790080385        2.33507988114247     
   5.11738256133420        6.88494762155392        7.87807894277629     
   4.39830583969557        5.18956772364279        2.42543694167993     
   2.94992189094827        7.59390747065999        1.70130937913822     
  0.366006024936906        3.37225074973311        3.87229016297550     
  0.293957129851713       0.842169624574618        5.52670329936133     
   6.85519776973064        3.71454925244654        6.14632958285852     
   5.14546039086055        2.94645397263149        3.95460038697304     
   4.98009923213670        1.35826441857525        6.32427157967412     
   2.54713116350474        2.75518708779472        5.50352565600989     
   1.17015337540768        6.84706754577841        3.88916806131973     
   1.12400086040305        5.15376207576771        6.03964340395915     
   6.68707778750954        7.03008499449558        5.55309599458545     
   4.61694094924691        7.80247660113724        3.91059731689885     
   4.29955506202226        5.14887907614889        5.55381702623967     
   2.90903686277289        7.60259905839790        6.21644702360771     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.627892013777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.665182741602052      -0.516469876926344      -0.345984431777938     
 -0.346182992392331      -0.130360799098955      -2.140289018008281E-002
  0.117009420732152      -0.476363853640452       0.462301599736034     
 -0.110994322875640      -0.611116193214407      -0.166687804990156     
 -0.187952325793044      -0.399450236940954       2.198317493255106E-002
  7.005377061665906E-003  0.333944628990807      -0.525849691207233     
 -0.438201435339293       0.897815179641556      -0.645191634123885     
  0.538656892321875      -0.802394535199862       0.286271441051531     
  0.774969172175445      -5.988624044448884E-002 -0.606958514193222     
  0.566977515873301      -0.986448013423003       0.923633692154529     
 -0.277025657436821       4.303341844193468E-002  0.123866111640322     
   1.27043956650912      -0.499466718699256      -0.600938081313906     
   1.92278672846173      -0.269576208176600       0.580697135301673     
 -2.221470922887703E-002 -0.373591541423436       0.491278417771424     
 -0.425510633083856       0.290420814962290      -0.282537450559208     
  0.560153472146705      -6.765220663857396E-002 -0.365478170859663     
  0.561008240551529       0.371785874219851       0.892787448706881     
  2.164711695089792E-003  0.184466350431568       0.213470268181371     
 -6.059279964116696E-002  0.277670118648733       0.160612145945619     
 -0.303032109781610      -7.536511143726388E-002  0.238352319328793     
 -0.187443969554186      -2.558232233374534E-002  3.444679447818755E-002
 -0.164302320260712       6.148240999806520E-002 -0.270653940746982     
  0.300148516244020      -0.447772138540426       0.560085937355779     
 -0.148231329285854       6.352408451196274E-002 -0.319866800563274     
  2.924791691344897E-002  0.355559756243986       8.935588788407291E-002
 -0.748758212475161       0.218565016785063      -0.179486543550140     
 -0.105921740932582      -6.526886714428660E-002 -0.428562849515741     
 -0.663162607104506       0.312385194406892      -0.359174743601455     
  8.276935575554487E-002 -6.827415273604212E-002 -0.697158140697495     
  0.153811720996521      -5.594916909437042E-002 -0.606745764901128     
  -1.10944320416506       0.241082429475337       0.463965137413296     
 -0.287832221988313       0.448626862976156      -0.215992572847979     
  0.338754770606266       0.285562164945140      -0.546795208254708     
 -7.097069350400333E-002 -0.198828198851585      -0.124809921332897     
 -8.815907578206843E-002  0.726139413694580       8.721034476220518E-002
 -0.159468059157816       0.593354548635625       0.586324231404399     
 -0.349972377374015      -6.438270516513890E-002  0.308643011361242     
 -0.385986865227644       0.222812243464856       0.997638025745398     
  0.285450019574568       0.210532525992135      -0.315870348246542     
 -0.186221023072690       4.455416489031221E-002  9.049219301650915E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.4717468400211       -1.17803965926996       0.285096607580955     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.20411343335620       -2.81843217381807       -10.0520507363801     
**************************************************
     Configuration num.    614
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.163852402742553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17687549866809       0.291154336448011       0.174660369691500     
  5.219791287973629E-002   8.09065468545253       4.415023751258056E-002
 -3.611193707364675E-002 -4.128279968818570E-002   7.68276071717908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95600900118407        1.69981246453646        7.76615141561713     
   3.05121026623322        1.36055215776830        7.66583176711671     
   7.01132591826015        5.61465450139310        7.80107953466730     
   6.60501191642802        1.13065703329596        3.88535541555900     
   2.92895340832979        5.50297629876859        7.70538582697354     
   2.36376181232798        1.00227288761216        3.75242135993518     
   6.60156059631048        5.13413158711148        3.96424576817568     
   2.51416317182738        4.96576549189679        3.83470308739242     
  0.736038841321262        3.19351172812661        1.84641936365417     
   4.74279814893240        3.36832646169685        1.92734576880320     
  0.670131476290063        7.19997723154135        1.95094288650868     
   4.79503707019414        7.29730043208751        2.02314209891734     
  0.736566119116845        3.17652988761290        5.69209525632754     
   4.85164554099008        3.30946391252218        5.87988265394567     
  0.686769496019529        7.24784711560374        5.82640012059464     
   4.74900488283888        7.35598432713269        5.83172175056135     
  0.982227536425633        2.81500945707599        7.68371118332887     
  0.192532060298373       0.960630258936859        2.18932178113490     
   7.00385552579865        3.76771939391029        1.70752569941462     
   4.35974903307670        3.46120070623230        7.72268663442929     
   5.15972976864882        1.48176989536277        1.65213120976955     
   2.61107215373387        2.85076870479027        2.30926828254018     
  0.191921509955302        7.46146301187067        7.70297405416199     
   1.17327678755632        5.36925966280500        1.55988986075027     
   6.71523049714245        6.95503259427000        2.39246593380113     
   4.94812399076672        6.92610098993478        7.75962820365475     
   4.35884869843059        5.19685931979838        2.20821266375495     
   2.88845360916511        7.72582257858243        1.70000151102081     
  0.395976389586665        3.44204032582362        3.81309054581577     
  0.202687832399463        1.02715242503918        5.41523963669232     
   7.02241467214757        3.83204072862179        6.19395687444438     
   5.22839321453197        3.18222430205741        3.97008648258667     
   5.21655721224494        1.43410049444059        6.22497696283705     
   2.60331736359500        2.79845030034322        5.48031592449843     
   1.15015900045932        6.99156947552684        3.89184179466492     
   1.12765500762956        5.37770462864504        6.09163466702274     
   6.60918408736698        7.02498219750281        5.63623332455261     
   4.54979051359694        7.81618791951351        3.92858383710334     
   4.33324548528982        5.19624901872792        5.47760944927435     
   2.80535332486645        7.68653791757388        6.17391744178964     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.728000843810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.780297232394929      -0.325321535163869       0.265390080903451     
 -0.495945644401210       0.124075780484531       0.164128214752288     
  0.482844140659363       0.318803182561449      -5.692615832484113E-002
 -0.434204082499495      -0.131418540788649       0.512321548848248     
 -0.278358143608983       1.279727745001690E-002 -0.458800801353595     
  0.374042597729681      -0.124942969328424       0.824529073627704     
 -0.128982543172061       0.530069930229880       0.251614596474411     
  0.397808138972787       0.170117751326517       0.492179045509923     
 -0.371472271731480       1.278310343649030E-002  0.390724817980839     
  0.546149985218146       -1.01699628566305        1.03988608220711     
  0.125246311198071      -1.850159843837775E-002 -0.484120406696863     
 -0.172978051449598       0.700784672016541       0.289821629211958     
 -0.179760864384102      -0.357221329034260        1.35616826217548     
 -0.757876498339767       0.480463867677980      -0.936701225442850     
  8.110418518190846E-002 -5.137993508801914E-002 -0.417786734409526     
 -0.161086672541751      -0.123146035119514      -1.150363606119094E-002
  0.212368589637674      -0.322190749186721      -0.495401025707228     
  0.489779466412599       0.217226626509897       2.863700325307296E-002
 -0.198621504580701       0.210942268375192      -5.849898963347098E-002
 -1.728788025546758E-002  0.768628934449278       8.438916519577422E-003
 -7.088209195189531E-002 -5.395966528413206E-002  0.195884879455263     
  9.119143802283767E-003  0.316256660629053      -0.437796692406849     
 -3.946258997782418E-002 -0.190884296285973       0.144700903374785     
 -0.464865114334743      -0.148395594340513       0.612914250720251     
 -0.282766604927358       0.183974226825857      -0.224448649464042     
  0.221648625003293       1.736901255400380E-002  0.340879388126947     
 -1.027555685694513E-002  0.311760762375183       0.289028260164306     
  0.139649490198722      -0.226646937846751      -6.959877989922282E-002
  0.361631307890795       0.441766522700874      -0.681847427019967     
  0.115073786124193      -0.201104341187485      -8.249586133354901E-002
 -0.434937935529840      -8.110213407737982E-002  0.103667933907979     
  1.670440999093096E-002 -0.605673273795085      -0.650900337839105     
 -0.424149666128264      -3.288160818913977E-002 -0.587629724019274     
  5.550213111176948E-003  0.156566590745723      -0.425931894930799     
 -0.316860987249113      -0.275744532410620      -0.356265831688168     
 -0.345768366326735      -0.308196267376648      -0.175250804860008     
  0.617074587344412      -0.199847706900189      -0.460285874643740     
 -0.134439330359773       1.424662307983345E-002 -0.221077657225110     
  0.219045859081197      -0.235626781235128       0.250129572388137     
  0.563698549583677      -3.375425883187609E-002 -0.255560965749674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.48960201443993        13.2257749708049        22.5510995112871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1398552767234        1.61264260049994       -15.9481660979169     
**************************************************
     Configuration num.    615
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.163852402742553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18042472798304       0.297414574949643       0.176070308174192     
  5.218262151821087E-002   8.09396487995459       5.202316636904084E-002
 -3.610681524126504E-002 -4.127694446142937E-002   7.68167105498418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95756152518130        1.70938409337131        7.76657535054237     
   3.05370264855232        1.36417083926677        7.67672253215979     
   7.00602867216895        5.61901176232746        7.80654428713251     
   6.60917464551440        1.12849102508859        3.88686995866463     
   2.92725851890083        5.51475738191395        7.70508345781263     
   2.36446706338382        1.00569635713597        3.74827479195256     
   6.60439296298788        5.14555136535418        3.96397501856938     
   2.51496549776613        4.96670121236656        3.83590171458469     
  0.736484991931127        3.19792191577061        1.84949487161704     
   4.74542822831886        3.38283522660381        1.92202947073417     
  0.669786634051719        7.21194652136518        1.94341250725745     
   4.79864199516027        7.30669078643648        2.03783638070307     
  0.738781965861212        3.19167536846441        5.70262665247830     
   4.86097782100430        3.31954014558737        5.88964195442105     
  0.687442986198355        7.24813971577891        5.83425182238791     
   4.75111688406447        7.35647174988326        5.83438942417503     
  0.987896279197241        2.80777735876431        7.71433642716519     
  0.188063297632684       0.957710078377149        2.19791142551927     
   6.99385904973908        3.79507233789099        1.72257268653450     
   4.36006647125304        3.48536379876555        7.72790098447301     
   5.18236325710841        1.48661651745031        1.67733418291293     
   2.61156983858378        2.86127609805628        2.29367257026544     
  0.188955671089048        7.49039995555985        7.71286281973768     
   1.18233074412283        5.37068385350712        1.55809722158956     
   6.71280368417908        6.96282084795677        2.40289710181198     
   4.95574678753961        6.92452314630689        7.76899298691946     
   4.34786121875192        5.20538566220241        2.20441006327503     
   2.90065522521328        7.72136659694168        1.69600490163014     
  0.376056539277133        3.44819937149801        3.79984575321269     
  0.176556671507384        1.01492840064633        5.42097097825111     
   7.01311360668695        3.85990447374886        6.20715345430784     
   5.22047724825595        3.18435540360036        3.98088198861051     
   5.22232506780733        1.46165293115664        6.24524274464754     
   2.63364886430210        2.81632324100008        5.48968812191925     
   1.16728577034608        7.01062309997948        3.90360678597693     
   1.14214446000054        5.38088420601295        6.09785327344378     
   6.60752904108407        7.03010312184339        5.62860891587468     
   4.55224168961858        7.82499701656036        3.98031537562731     
   4.33553624519708        5.21211372414050        5.47860843822874     
   2.81229076307642        7.70611207321417        6.17247053633295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.628094998909     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.780044975187583      -0.270488319355292       0.353307368712093     
 -0.397675162879738       0.183014851857225       4.837547940119934E-003
  0.466540052694630       0.433064049719289       7.879693375343985E-003
 -0.557035113790486      -2.841030678250832E-002  0.575153689393178     
 -0.145724096760538      -1.378690737012888E-002 -0.418576321639602     
  0.426618470775995      -5.984217548239951E-002  0.919719722267087     
 -0.261972920465215       0.431296845268042       0.290623645659907     
  0.470210867947004       0.205100338958959       0.487003970259268     
 -0.522710503124588       0.111211026308500       0.556262996087082     
  0.623968773133730       -1.08394138630189        1.25947141950045     
  0.185171859000803      -0.183309425368544      -0.266072060170228     
 -0.145729011513905       0.638115803383015       0.296662197293268     
 -8.729355677082425E-002 -0.424702903709706        1.20630727731640     
 -0.891046083652564       0.632527738650467       -1.02388886234901     
  6.301468215142486E-002  7.009618896816297E-002 -0.418099485905783     
 -0.190487357251733      -0.133933389114465       0.300939523138766     
  0.157632697844397      -0.321106968071569       -1.00318417295857     
  0.571463931775231       0.267923249801979      -3.227850029748879E-002
 -9.403480076029888E-002  0.143808464833882      -0.162235933800977     
 -3.090323566350206E-003  0.648084316294456      -1.950015747579016E-003
 -0.220251842374762      -2.216230503254960E-002  8.098637182722997E-002
  2.627117398859530E-002  0.188001155853406      -0.262177070016097     
  2.186399693741860E-002 -0.390179448714158       5.126381890854417E-002
 -0.587109121096874       1.531317355008024E-002  0.655622627389503     
 -0.255711116416461       0.230705786287043      -0.244535981315579     
  0.221398860925236       0.111046761158355       0.287754590906899     
  2.520084411851427E-002  0.351498437638083       0.369832054543654     
  8.268411002211137E-002 -0.120925981398416       7.207077926987471E-002
  0.584913783473272       0.350432686102011      -0.303063088495869     
  0.283107128180166      -8.705676455043479E-003 -8.097176337499974E-002
 -0.176740902057893      -0.210437232732818       4.118896232693634E-002
  7.766127937753889E-002 -0.533867011531630      -0.710837378153793     
 -0.420335080959494      -0.218446244941567      -0.588275968552366     
 -0.471593090017531       0.127433742279699      -0.440445411396395     
 -0.366609843818134      -0.360050836898254      -0.487270835246611     
 -0.461569609933585      -0.330154766035691      -0.221161620830596     
  0.730629552240078      -0.199326709138931      -0.370683756369204     
 -0.207339365794445       8.128937268255726E-002 -0.886038818723747     
  0.213903070354336      -0.296774673922575       0.239713576383153     
  0.470979792033085      -1.521163268723295E-002 -0.138349108127634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.06185496636121        12.7322590023668        24.4027524960595     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9508774601726       0.834517783962312       -15.6614848639313     
**************************************************
     Configuration num.    616
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.163852402742553E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18352499252909       0.304906534699051       0.176605877883501     
  5.216489972949237E-002   8.09722776909765       6.035134956290097E-002
 -3.611032532685235E-002 -4.128095715562179E-002   7.68241782045458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95978466352883        1.71915736296809        7.76941250196888     
   3.05503038782113        1.36805039254073        7.68933577116285     
   7.00085054255173        5.62516295893179        7.81284479642526     
   6.61143809560630        1.12743497957367        3.88952292346948     
   2.92512183873292        5.52709595223214        7.70606317517522     
   2.36541694042926        1.00894092445005        3.74694540320172     
   6.60637774541812        5.15836922421539        3.96426773570904     
   2.51633464697624        4.96780138297853        3.83850299371379     
  0.734762152298945        3.20328355362076        1.85525446648926     
   4.74972226239779        3.39366988888934        1.92229689208965     
  0.669985745155991        7.22257668357328        1.93544274775894     
   4.80167656103164        7.31916744292539        2.05424442710398     
  0.739494716908981        3.20510384112339        5.72071343943467     
   4.86708426704897        3.33367475771069        5.89479141062598     
  0.688511434139935        7.24864426208020        5.84203433577431     
   4.75172776050844        7.35688017474132        5.83935804050869     
   1.03267339398561        2.83570176445679       4.896272765991162E-002
  0.190519426137901       0.958844476165274        2.20793022355429     
   6.98179843923128        3.82636273292173        1.73569364929937     
   4.36008134547569        3.51976825191625        7.73590165059663     
   5.20292051429726        1.49244165858853        1.70457625054735     
   2.61060763253725        2.87607677820634        2.27362281767716     
  0.184465208875031        7.51508636177077        7.72499240343255     
   1.18251276069431        5.37056246960127        1.56703458462659     
   6.70949736253479        6.97486009001759        2.41002060215165     
   4.96528570378269        6.92502136927474        7.78199935936695     
   4.33715619364674        5.21783229249905        2.20847987527875     
   2.91509150838157        7.71514235608208        1.69313320190156     
  0.364783123096844        3.46190649232394        3.78299183505855     
  0.154084679412963        1.00345540302230        5.42704195773341     
   7.00060441189857        3.88602013814817        6.22190009191446     
   5.21182081205852        3.17906535805854        3.98148488519578     
   5.22319184376564        1.48607911419428        6.25656186489267     
   2.65896308738485        2.83700459978672        5.49367298035243     
   1.18029101774279        7.02585227968407        3.90928990260695     
   1.14922353241922        5.37992591326784        6.10105232297233     
   6.61689292148172        7.03205838034373        5.61752254162902     
   4.55369984647759        7.83719201682345        4.02377030491146     
   4.34165306184057        5.22431544568763        5.48411429355547     
   2.82802641554264        7.72705709500684        6.16893724469762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.576291323334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.726386959523753      -0.225937130321822       0.394648652447925     
 -0.284559454215393       0.280789643013856      -0.135065330368550     
  0.425267842222710       0.528216241450734       7.801447873284295E-002
 -0.610595811252852       2.348027811001326E-002  0.616884440738782     
 -4.353988173939337E-002 -4.851062298366889E-002 -0.295969207293112     
  0.459479460836237       1.003646616188058E-002  0.960201803516778     
 -0.343463280596238       0.348376562772221       0.291870464923557     
  0.490202157447176       0.224522108781465       0.442630510394644     
 -0.610615293499437       0.170733793869818       0.527249141066940     
  0.630632600176001      -0.990643518805637        1.38350938344342     
  0.216586851842458      -0.296864981063697      -1.157384582343917E-002
 -8.724291450535113E-002  0.520518131936012       0.237304626768613     
 -9.636487722026348E-003 -0.433504089660687       0.908411876949991     
 -0.987564683379303       0.659624824615160       -1.02930423219247     
  6.812836412671028E-003  0.140584892958296      -0.452326286958324     
 -2.175006322427718E-002 -0.160230307273539       0.577402190429191     
  4.891764318909303E-002 -0.284186214935866       -1.20897570239144     
  0.606396464661238       0.302784934427964      -0.103811636894085     
  3.008100696418907E-002  3.485189876170515E-002 -0.260728257688936     
  2.985285522905027E-002  0.446686211713721      -5.440184454072601E-002
 -0.339147223245153      -1.024261494247613E-002 -8.643712003322958E-002
  5.347381436915432E-002  3.224950643012240E-002 -7.615541278031387E-002
  0.115361880377258      -0.549381501014502      -7.428681625481864E-002
 -0.610899293096363       0.146664887652758       0.565920982654461     
 -0.228266524315183       0.265421644319198      -0.225225599527944     
  0.191724307241124       0.189633033612309       0.183236395949923     
  7.359920737807972E-002  0.305683649044718       0.415185418892316     
 -1.930236805948878E-002  3.042068847502209E-003  0.165468414252988     
  0.718192863889387       0.247285256508678       0.146783253274215     
  0.431245816214345       0.142878803624787      -7.631340686171834E-002
  2.905300828001271E-002 -0.364769335671463      -4.738030392296477E-002
  0.124037502151470      -0.399887976585168      -0.649773538828733     
 -0.377596013839156      -0.323475633174022      -0.509466400128904     
 -0.798466811230410       8.172687005605478E-002 -0.412751717821056     
 -0.380456695841302      -0.400351104920036      -0.501237461922929     
 -0.502292373592175      -0.291582345626599      -0.214163711465032     
  0.664517467611177      -0.153163351959308      -0.255338612452711     
 -0.265077744037797       0.145162424875339       -1.41047517835059     
  0.193678632309313      -0.304266930010896       0.203111276749687     
  0.270631631992325      -3.426884850725943E-002 -1.172158757639933E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.68614112755565        11.2881484070062        24.5783188307738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4124257377550       4.215607190110163E-002  -14.9914517428863     
**************************************************
     Configuration num.    617
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.180147297730053E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18604753716749       0.313152522878033       0.175176540672771     
  5.214710132480501E-002   8.10016923469972       6.824973137940117E-002
 -3.611963742992744E-002 -4.129160265727812E-002   7.68439895648620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96234283548807        1.72890282341565        7.77304094139309     
   3.05556669388886        1.37264653115229        7.70256922242367     
   6.99599480591852        5.63204662616603        7.81800574122864     
   6.61198399819769        1.12636430378998        3.89171525734825     
   2.92320660155201        5.53961555958601        7.70664911434812     
   2.36695819723029        1.01215608334766        3.74762030242043     
   6.60762191070355        5.17217437702158        3.96437805661174     
   2.51834240875842        4.96967994548786        3.84124894442166     
  0.730229190641605        3.20902194009127        1.86379552694857     
   4.75577544908114        3.40046324416496        1.92609645816299     
  0.670838378012770        7.23088116648547        1.92615603699592     
   4.80419317067075        7.33425061401227        2.07124831267967     
  0.740132405911885        3.21643481156628        5.74305287318820     
   4.86913229428437        3.35144495923415        5.89448769615096     
  0.689934098794535        7.24941325133444        5.84846376041438     
   4.75068416687050        7.35668649177591        5.84666486524655     
   1.04359515608607        2.81807009158146       4.667733369111692E-002
  0.201938409498852       0.964598008196663        2.21702836140503     
   6.97011372050014        3.85810709449278        1.74390342364048     
   4.36025585967369        3.56082011510744        7.74266988476251     
   5.22015088232631        1.49922836355406        1.72896597744308     
   2.60839481725258        2.89410139761749        2.25091685721897     
  0.180525064676685        7.53173248267689        7.73466057211775     
   1.17451989950893        5.37296884006811        1.58363999277486     
   6.70152866594121        6.98992132428578        2.41308101512889     
   4.97968836418220        6.92857211299891        7.79406303150548     
   4.32610818227245        5.23350429752562        2.21608032813193     
   2.93041506462988        7.71102292175868        1.69078651904435     
  0.364966362563065        3.47942371877642        3.76773785873401     
  0.138743098094572       0.994194811719630        5.43282297947354     
   6.98968984987904        3.90732516293915        6.23586692059110     
   5.20500232645199        3.16816186157523        3.97227129594540     
   5.21850304042861        1.50344016344927        6.25911683489608     
   2.67247982933946        2.85775260805265        5.49313668193513     
   1.18892032050263        7.03467827181893        3.90888077166642     
   1.14716761064092        5.37503716311591        6.10109418089902     
   6.63832801324813        7.03187919576738        5.60231362783289     
   4.55314285076613        7.85310363214873        4.04770388071653     
   4.34902553145321        5.23254298551469        5.49202509784151     
   2.84840481424094        7.74722985778128        6.16329238613590     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.608750148058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.647444300213519      -0.194080080907344       0.361418352922903     
 -0.177078020253768       0.390798254802198      -0.260821298925608     
  0.397644181993396       0.611750114739511       0.129134475972365     
 -0.584015390033166       3.858661444610802E-002  0.635425117852887     
  2.297471548563352E-003 -8.578098183187877E-002 -0.116243471855990     
  0.448017309931991       8.050887321352927E-002  0.949030094831887     
 -0.350935263752909       0.284513012622988       0.263178602782916     
  0.446117617726601       0.232585486183078       0.372038083423242     
 -0.592462876986498       0.161724707679654       0.243856270684894     
  0.565899482444625      -0.760040349111752        1.40397979498089     
  0.230391056798205      -0.318039565332132       0.269358469671068     
 -4.148095877929971E-002  0.373148627966938       0.105214911987070     
  3.703274406532901E-002 -0.415099289665126       0.584490437775330     
  -1.02214469064402       0.521009583369581      -0.968944998680213     
 -7.990082430688561E-002  0.152420985529927      -0.528699030797296     
  0.309672917733367      -0.132199907881625       0.631238032515432     
 -0.117800504079940      -0.189073156402226       -1.05002398878855     
  0.575312178993487       0.304657107345270      -0.172006429335394     
  0.153794073956210      -9.987182909861010E-002 -0.322585391574577     
  8.624755922268494E-002  0.196106406665127      -8.623027036548005E-002
 -0.421769592865481      -6.429043519388188E-003 -0.280401584868707     
  8.625101354982566E-002 -0.121556397950750       9.402313517072557E-002
  0.200521826862929      -0.642986061990786      -0.167751444459345     
 -0.554165180477927       0.205979119176295       0.371383807944774     
 -0.150553884801189       0.285570599361975      -0.170899025146181     
  0.104352182651568       0.253463510196409       7.117151707547882E-002
  0.143608497832131       0.182766616894515       0.432908773263000     
 -0.148999542196602       0.123835718741386       0.202665427909816     
  0.734795390375954       0.164875712221146       0.556565127535969     
  0.537253158960597       0.241886090738191      -7.871750294732402E-002
  0.164477665020659      -0.511038266155402      -0.145748559704841     
  0.140615597660563      -0.216639958202300      -0.498060708100315     
 -0.306792378814376      -0.313956601431826      -0.382335530312250     
 -0.949234263294154       2.639126119623153E-002 -0.371329214443092     
 -0.363998005078620      -0.380042573467205      -0.438153534517965     
 -0.459926812950565      -0.197603075383207      -0.155876351911843     
  0.403990843437178      -7.284045314623125E-002 -0.127495618918836     
 -0.281987642423149       0.140856002966233       -1.59370003230954     
  0.174462067290951      -0.246036934386671       0.140367322896475     
  2.628415535976200E-002 -8.606309824339863E-002  0.111239850897045     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.31155077497722        9.64774949135503        22.6845091326440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5594719146746      -0.659137258067850       -13.9179958182217     
**************************************************
     Configuration num.    618
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.180147297730053E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19248456559941       0.355095290559393       0.161068597465416     
  5.208209122108257E-002   8.11343211817578       0.100596182040888     
 -3.621694056101891E-002 -4.140283860848640E-002   7.70510005240677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98248991336848        1.77311058158533        7.80084071081850     
   3.05702790324273        1.41049462652281        7.76221040683164     
   6.97688694793513        5.67888370276305        7.84397624582851     
   6.60095417008676        1.13002624945578        3.91273598003338     
   2.91495593186790        5.59353127345150        7.72037877635848     
   2.38336236057123        1.02943063616926        3.77533137579107     
   6.60434125441637        5.24363643570235        3.96389234967838     
   2.53737749583190        4.98516864833794        3.86341076695432     
  0.687622776840347        3.23487321986532        1.90183767797425     
   4.80214358148354        3.40894974163548        2.00765589547014     
  0.694724589614878        7.25595960584319        1.91753297907128     
   4.81006475719764        7.41371501950392        2.13058311825984     
  0.744626075130205        3.24492958389429        5.86218927767322     
   4.83181314040108        3.43766378806392        5.86236915404863     
  0.688362509886927        7.26254794912771        5.85165065723910     
   4.77965360702877        7.36777658408159        5.89003688695529     
   1.01049608797675        2.70493252360913        7.65158066300274     
  0.335612833675356        1.03868787272560        2.22465300352162     
   6.97600621583729        3.95526241634726        1.71391651316117     
   4.40865889005965        3.74397293071846        7.77754265525186     
   5.23021765005748        1.53376399358109        1.74307510839132     
   2.60470950368757        2.95329088556840        2.17573581478135     
  0.206194846386901        7.49185565550539        7.74471793018304     
   1.05608506698020        5.40938078912177        1.66813051252655     
   6.66604698269735        7.10894876601670        2.41310987799544     
   5.03829710030109        6.99917874081618        7.83707291133996     
   4.32215581206593        5.29594848229517        2.30840801354386     
   2.95210217857398        7.74003578688388        1.70856229852371     
  0.474229740041977        3.58437226647668        3.83268817664863     
  0.159296253766157       0.992204382101631        5.45169437479723     
   7.00318122733441        3.91286447081160        6.24907594014347     
   5.19696164033387        3.13453717883868        3.89880534665955     
   5.15512731420097        1.53261021367974        6.22752069142031     
   2.56783609724285        2.95318832354645        5.43777743652803     
   1.15862136582089        6.99542424070706        3.86881264366696     
   1.06309758826304        5.35950518820364        6.10600222059546     
   6.74216344845146        7.05261626582507        5.54190986112267     
   4.51139564986547        7.93906002761351        3.95769631366408     
   4.39313732644041        5.25035774231519        5.55007467589142     
   2.91284217616266        7.79976206194372        6.17603466926859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.847101893247     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.325834896614554      -0.333626847469618      -0.240203811901767     
  0.109238807397825       0.479977324104369      -0.448033556396699     
  0.576887714121797       0.521352016424699      -0.113313837346980     
  0.162766327632972       2.748769885698319E-002  0.334448430281838     
 -0.200168316569057      -8.780770151498708E-002  0.555944684213153     
 -0.158649108476352       0.349083037073786       0.576003893179144     
  0.420135189457391       4.484006825537662E-002  0.103910688602370     
 -0.296765778456074       0.221858035110768       0.127311836225714     
  0.424061716152103      -6.431117156994301E-002 -0.283832620255391     
 -0.301678846641766       0.342534896383423      -0.174871538155571     
  8.320008761642449E-002  0.162070058508261       0.766849157795209     
 -0.277054846405993      -0.125541289886665       -1.02880330655758     
 -0.527025827317665       7.631400210711410E-003  -1.49153798037099     
 -0.387200104652495       -1.00155943211278       6.811562993105555E-002
 -0.210620187235038      -0.257573112539407      -0.620556650778230     
  0.532953453656846       0.616075975837938      -0.422028509390516     
 -0.348558761911221       7.743618534858757E-002   1.06541753341252     
 -0.267194228807283      -1.151488067446237E-002 -0.168119698565714     
  0.168369646426261      -0.572930505058544       0.140749575086282     
  0.165493545604547      -0.644906292953061       3.433751842414464E-003
 -0.208061940391385       0.105815156428193      -0.594409801800661     
  1.958470883760687E-003 -0.240984244746911       0.301629662712305     
  3.456761383132784E-002 -0.117075637237466       1.435178920891904E-002
  0.200204900979197      -0.357322201491263      -0.564537582514842     
  0.356147523184531       0.102229347332071       0.211376714784289     
 -0.323483257672150       0.227832789745611      -0.175585145409868     
  0.514668467179218      -0.243484209261582       0.159409503685000     
 -0.391055726058910       0.196585558143981      -0.123358142087483     
 -0.322107878515343       1.154334587132898E-002  0.162907406084564     
  0.302163874941198       7.289362353916845E-002 -0.276906849469651     
 -0.166602666536038      -0.379762650549617       1.976187640466737E-002
  0.121558085923426       0.279617153289876       0.578165091300053     
  7.112808840720204E-002  0.138373744814902      -4.548536019456693E-002
  0.566287001152952      -0.325053503285683       9.366772433123621E-002
 -0.108396743275290       0.299064585360767       0.266962755303227     
  0.269738558369485       0.290943808108577       0.353363077495150     
 -0.837453589448641       0.298295824630786       0.199262707810502     
  0.212761655012501      -0.306401897893663       0.801592648194790     
  7.048749157655545E-003  0.612630994540451      -0.296045107058352     
 -0.285254942021449      -0.448310870099936       0.186065905544357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1520790630668        1.60628229599699        4.92047518797626     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.22997095996245       -5.35290247232868       -9.18178699847557     
**************************************************
     Configuration num.    619
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.180147297730053E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19225110483758       0.364628714728391       0.155750570724919     
  5.206916496007573E-002   8.11583813325498       0.106706939883071     
 -3.624444565554766E-002 -4.143428215319260E-002   7.71095172021736     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98779636516050        1.78204441105011        7.80534205874285     
   3.05843854459742        1.42076163623223        7.77402802738640     
   6.97337066586082        5.69269042429541        7.84850430663122     
   6.59753586385694        1.13305699563802        3.91772841492599     
   2.91174576132023        5.60387826572094        7.72633269117597     
   2.38811903521328        1.03546020023576        3.78383044755962     
   6.60377887057738        5.25938841615975        3.96297012126764     
   2.54077258187980        4.98941963169147        3.86817314464758     
  0.680392880826668        3.24088649211364        1.90524519645625     
   4.81106636908023        3.41187992321997        2.02778011986527     
  0.701964794883298        7.26137073140681        1.92538244766605     
   4.81058431084140        7.43000424198372        2.13108601774132     
  0.742004117926518        3.24802044577809        5.87594562998268     
   4.81785122529777        3.44753813755088        5.85191036569195     
  0.685106376326787        7.26387609120709        5.84628400081745     
   4.79368025098495        7.37519334562350        5.89588020960053     
  0.992538331109317        2.69584333199439        7.65900563738837     
  0.362092028033281        1.05840659858730        2.21587536997508     
   6.99280547752081        3.95566507802100        1.70280250443288     
   4.42869036341331        3.76262639194669        7.78418675257160     
   5.22132716356520        1.54801401518899        1.71726862926047     
   2.60086132791022        2.95507526309722        2.17079528958496     
  0.222032776689984        7.46909724912587        7.74402685118156     
   1.03140268755807        5.40914657974382        1.66846753957307     
   6.66906211420887        7.14204802767253        2.42014144776497     
   5.04031097515188        7.02255927614298        7.83964311325859     
   4.33944291256898        5.29915356958726        2.33444248459410     
   2.93815131838572        7.75376974698254        1.71075242523552     
  0.495933881395453        3.60866135335228        3.87058052857726     
  0.185004966673431        1.00057871660200        5.44641719173934     
   7.00837554142545        3.89414384960109        6.24359137995483     
   5.20047642371468        3.14139285072075        3.89999492506271     
   5.14205827200061        1.54259160434993        6.21497679772318     
   2.53838357665300        2.96375199352893        5.42269415216057     
   1.14506916828844        6.98951106110898        3.86608661513075     
   1.04294438692175        5.36467072364016        6.11854079617865     
   6.73691064115797        7.06707773840857        5.53475944779521     
   4.50667689288987        7.94538249060622        3.94196878221812     
   4.40256864822341        5.27083992750898        5.55622492000350     
   2.90994990367858        7.79545486478387        6.18660653442361     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.830774697810     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.324444754237697      -0.336405224443609      -0.345512573249507     
  5.604619539233872E-002  0.433572954509655      -0.486342848459834     
  0.644277166439183       0.367225686261376      -0.189167514378601     
  0.322235442478565       5.334675674190667E-002  0.266563238093320     
 -0.226819427807186      -4.984785213919129E-002  0.519895213238866     
 -0.304891213834327       0.371645494143427       0.532708878298227     
  0.546411000081966       6.627247679018860E-003  0.123229788064170     
 -0.411326901080213       0.236153590625713       0.139397149138270     
  0.665486306801494      -0.112738774131223      -0.113520434422637     
 -0.434984678097076       0.454850240636264      -0.615257185636854     
  3.247342766193566E-002  0.225263511632597       0.604813711850443     
 -0.350090725745203      -0.156550042303447       -1.15389111207265     
 -0.735436394161896       5.359086377742245E-002  -1.60390062765791     
 -0.235886986395529       -1.01766129315292       0.327937766230589     
 -0.118971682116364      -0.261185541074466      -0.488374994577751     
  0.149520802207891       0.710139025587850      -0.466166149020701     
 -0.197430099406548       8.395353272072116E-002   1.07165080696583     
 -0.439421061109815      -0.151966366717695      -7.511535763856174E-002
 -4.876308059349996E-002 -0.504030048212605       0.243463338974530     
  6.905722413989746E-002 -0.605307647085163       3.776016436832725E-003
 -0.146495670004698       5.170370471348744E-002 -0.404172535694548     
  4.604012124146599E-002 -0.158190098357107       0.317764891790538     
 -9.468131657132649E-002  7.396418868884812E-002  0.116097861678235     
  0.309213627146150      -0.393250859039290      -0.533546863567459     
  0.324859380678183       5.866038209025823E-002  0.173146943557245     
 -0.300412821124084       0.168488945810347      -4.350532246588166E-002
  0.526222448660912      -0.194879964160954       6.009437884917669E-002
 -0.208047396634809       7.370446745361968E-002 -0.128571919442563     
 -0.551489618167247       7.814537720359289E-003 -0.265970618906684     
  0.148365846503143      -4.919462384429025E-002 -0.307423824872068     
 -0.332300218321301      -0.166196269628194       0.141339905136617     
  0.124648788076393       0.214177968284360       0.618095820954440     
  0.108004518973418       0.101794541691606      -4.508511412075539E-002
   1.10070333202052      -0.342937156465606       0.224231568134984     
 -6.196342571590194E-002  0.347391708057039       0.326339166495254     
  0.372589173272575       0.249392728694943       0.366062166684279     
 -0.759132186223881       0.332222939842320       0.239316656824781     
  0.261226903475408      -0.256810617327523        1.03737432001118     
 -3.087101768610606E-002  0.501028101355778      -0.315043425316278     
 -0.123723578918356      -0.447307302687422       0.148219951509348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7305693610572      -0.520818380023972        2.91053192794764     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.71157299102204       -6.51886350937624       -8.76184341149228     
**************************************************
     Configuration num.    620
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.180147297730053E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19152651144041       0.374638159765432       0.150461056660396     
  5.205223662211418E-002   8.11767239094600       0.112881731085321     
 -3.627547332468765E-002 -4.146975266942143E-002   7.71755281051987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99297989997080        1.79038414945844        7.81003061145251     
   3.06030194148171        1.43161525004642        7.78551285326351     
   6.97080472388433        5.70792842148515        7.85291011414109     
   6.59360961908014        1.13618197152504        3.92289833591800     
   2.90832119912255        5.61320996086570        7.73357526091184     
   2.39198344301558        1.04218629033795        3.79392519630053     
   6.60391940261556        5.27474353224778        3.96340724172604     
   2.54339904895679        4.99338973455281        3.87373369687942     
  0.674900132140303        3.24599415407517        1.90611686260910     
   4.81830014053290        3.41600672529896        2.04466436050816     
  0.709125306757981        7.26701670671676        1.93577917923498     
   4.80893599141320        7.44532440317276        2.12573035120063     
  0.735985763498059        3.25068521618614        5.88321254128994     
   4.80366808098776        3.45326612099617        5.84252058348908     
  0.679678155354587        7.26330077088189        5.84000325359893     
   4.80759874679930        7.38529842492941        5.90073809882272     
  0.971006457440021        2.68739249959287        7.68260224869949     
  0.381799169473432        1.07764474217747        2.20356431951205     
   7.01059214914876        3.94920903140846        1.69429943687499     
   4.44787838936664        3.77328115365595        7.79100592305627     
   5.21121506786857        1.56204149054091        1.68588102945529     
   2.59679933427488        2.95432325436370        2.17223565964965     
  0.236202201820062        7.44720997036055        7.74586941786617     
   1.01030183059637        5.40410543509168        1.66068870450954     
   6.67654047292197        7.17526879532473        2.42945846706605     
   5.03755478258313        7.04802292802883        7.84274744522341     
   4.36235054107811        5.29911064980350        2.36044063309071     
   2.92195812939467        7.76841511845118        1.71109343479788     
  0.507774764588990        3.63081477769992        3.90678975853230     
  0.212871012224337        1.00837737421801        5.43559178673683     
   7.00766209793228        3.87155791109265        6.23836739174777     
   5.20472284224398        3.15177406999827        3.90902874475106     
   5.13206116399388        1.55348819397137        6.20214743080168     
   2.52360467047953        2.97017611505010        5.41170122542027     
   1.13046165668963        6.98818501965570        3.86940702021689     
   1.02761148298946        5.37340106952650        6.13733713171967     
   6.72166338962158        7.08708408509858        5.53025040492664     
   4.50670429212535        7.94777900019664        3.94217950611543     
   4.41162802204507        5.29904480650227        5.55911231671441     
   2.90408385518996        7.78369005679279        6.19788391614203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.849534026289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.312152310879099      -0.336569167187077      -0.413263974054694     
 -6.744616558128353E-003  0.385063467326820      -0.547577510330099     
  0.688959713746569       0.202990653755967      -0.209127107678484     
  0.440093469856182       0.112339733832251       0.195360606376968     
 -0.235603688699621      -3.328266845717625E-003  0.433763642222063     
 -0.400128407718876       0.362390630214512       0.496738973165760     
  0.576900204082157      -1.488911135789018E-002  0.140320427884396     
 -0.456575359679567       0.255714199044656       0.156649074813040     
  0.887276029155288      -0.165816444893671       6.320489882460893E-002
 -0.509701608987254       0.495403537921019      -0.936344230011156     
 -3.957322264622432E-002  0.240886960349045       0.395769812098628     
 -0.329632151644255      -0.132013009991054       -1.04377264199554     
 -0.781548520476921      -1.690532428808980E-003  -1.44487919818523     
 -0.127391987762810      -0.869177009404095       0.548292262517162     
 -3.335026092405512E-003 -0.197849848415973      -0.292677125063415     
 -0.318672196803103       0.764898440225211      -0.450135669038260     
 -3.651176694097553E-002  0.145672527763869       0.720148655131464     
 -0.554629876650838      -0.319935273644387       4.808616123070575E-002
 -0.324829056416469      -0.365589519265493       0.294928904449997     
 -4.491088070130813E-002 -0.513904764530970       2.321006702272036E-003
 -0.116599170183086      -9.256570184920957E-003 -0.166508850602521     
  0.107952822937588      -6.664218934075693E-002  0.333325798868190     
 -0.214454287678887       0.245919163943634       0.176398987689146     
  0.389786533923208      -0.343134272826497      -0.417222011122843     
  0.211047581481477       1.166330157139724E-002  8.751835664356514E-002
 -0.225605071980519       8.892297947404826E-002  0.103948852875221     
  0.489384876943229      -0.103957120662416      -3.704722726377281E-002
 -1.909603948163864E-002 -7.030363321110895E-002 -8.370688139429858E-002
 -0.686967218097005       1.892131921305942E-002 -0.624522757419258     
  2.138110678694915E-002 -0.157063180128100      -0.295861276855687     
 -0.409767128298073       6.207891327961607E-002  0.242902029959081     
  0.126119722171272       0.127573103267989       0.510075015108996     
  0.119371243089155       2.973716926148263E-002 -3.809996898127375E-002
   1.37319429200222      -0.304739456230676       0.357653415142303     
 -1.218592909847869E-002  0.327526062625790       0.314930706232894     
  0.411993190801629       0.124684860927029       0.317617696663054     
 -0.530511883796546       0.317036142122197       0.278778562611685     
  0.259098639767039      -0.196206432048205       0.957081574291025     
 -5.252514035696229E-002  0.216762480906726      -0.289555179936742     
  3.362913275873052E-002 -0.383837319144312       0.130928311668511     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8917796449060       -3.92637941371574      -0.632999108778807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.10233575931467       -7.60897688864039       -8.40029936944987     
**************************************************
     Configuration num.    621
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.180147297730053E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12227490309752       0.479336088974013      -5.153280432385290E-002
  5.302365955705468E-002   8.17037627421609      -2.216149180901368E-002
 -3.656224658647231E-002 -4.179758894965945E-002   7.77856339397094     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95490484459749        1.92770759674665        7.56320416507149     
   2.94334655127406        1.56645578706991        7.58726326953988     
   7.16343241008026        5.89682782094884        7.68013950963379     
   6.49800420008107        1.38156189627194        3.71760931306197     
   2.98909722723048        5.82536536582630        7.66276849587666     
   2.40395681137645        1.14524085871295        3.68976568713025     
   6.44678357675358        5.51115752772016        3.78320387009965     
   2.53377610287774        5.12721186935671        3.77111063261344     
  0.680555968842668        3.31959225009633        1.84787806291362     
   4.69166530150767        3.57404515086865        1.77053927118264     
  0.656334844965301        7.41327903786846        1.80648965792274     
   4.82929897718736        7.73599250740684        1.77626427164381     
  0.702979207008622        3.35773855800101        5.77384037661187     
   4.70812026827739        3.53931717918157        5.72250185246707     
  0.763830347269256        7.41355595603601        5.65851923024771     
   4.81455005244696        7.73518979197853        5.72336054676834     
   1.01394744119087        2.79156609013272        7.68682493215486     
  0.288293165034226        1.12080855397086        2.16595764971251     
   6.89490374833937        4.07365257709562        1.39682142307837     
   4.18628596869620        3.79527236848272        7.60768258706050     
   5.19437250067892        1.70120312312095        1.47562738174935     
   2.50044297186600        3.09670141063353        2.15825166799428     
  0.261495592946720        7.62688324382245        7.59201932040900     
   1.00020032303377        5.54443591115063        1.47046105907231     
   6.68789370856059        7.43551477801149        2.13837493657011     
   5.14906905097020        7.15622178406517        7.66333229607208     
   4.31656846227350        5.42706486223180        2.18513610849317     
   2.99100546899294        8.02706470205958        1.40616040004731     
  0.331341148852183        3.84999228473222        3.72923133053528     
  0.222729063472451        1.10531468276620        5.34979542030490     
   6.92485781111632        3.95914738894049        6.00166124296963     
   5.09749813107761        3.32094791005784        3.76185877242573     
   4.98016283664559        1.69867269431276        6.00982813988497     
   2.56420324652113        3.02819687874002        5.31520688915499     
   1.18583051549613        7.11387879972304        3.72001547175583     
   1.10472475488086        5.52377478844446        6.05695027667407     
   6.63673345041629        7.48814815188852        5.26372344419378     
   4.49852516920136        8.14945405054627        3.71870173656143     
   4.36291386901685        5.37964707652508        5.37657430934108     
   2.92874652407276        7.92937656895075        6.00364403672097     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.767108677792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111368704433593      -9.752053240182740E-002  0.272315744987206     
  0.340468290463629       0.334881064113850       0.196248254470698     
 -0.292666691807012       6.740455348392568E-002 -0.478443673858890     
  0.464072594242659       5.907592134332780E-002 -1.623559029778881E-004
 -0.341526844582418       2.960360292836956E-002 -0.103967148741833     
 -0.140433927483001       0.304249002745351       0.299179495723494     
 -0.178124219915135       0.131301101093257      -0.267035610096818     
 -0.206832827295699      -7.502766690464524E-002  6.929911269616867E-002
 -0.885877796832451       8.792433898915457E-002 -0.271863722060841     
  0.462762108053467      -0.186983592192824       0.399340536051108     
  0.125435445895473       0.100294283073183       9.309941389396087E-002
  0.285602769079432      -0.176540028247731       7.873676757417009E-002
  9.461248255316917E-002 -0.422770217485575      -0.946454717662971     
 -0.267641046019878       0.406711325245469      -0.529965443231771     
 -0.640133759785376      -4.934157749807803E-002  0.157409865537475     
 -5.848185564553979E-002 -0.387090645151512      -0.518607657204404     
  -1.00853640420240       0.581706490476639      -0.216442139228464     
  3.261714405030228E-002  4.385853231282780E-002  1.863676917632467E-002
  7.832200511604676E-002 -2.321034807481063E-002  7.656172200313360E-003
  0.294872499685098      -0.197049259111184       0.507337351361355     
 -0.344884624467693       0.281337336292909      -0.330652763172070     
  0.998458390369593      -0.270544050083835       0.368553613801625     
  0.195403686709366       0.151362664933200       0.313134158326785     
  0.544266692029013      -1.032313770465787E-002 -0.316111820815423     
  7.504828579312499E-002 -0.341467315502834       0.149305572946110     
 -0.550590422028888       0.307475106869865      -0.347188711446438     
  0.183899700734503       0.259556270183795      -0.428604936506721     
 -0.663205046035459      -0.371665766984909       2.699467683062603E-002
  0.434261386848433      -0.400748337003502       0.524483048405688     
  0.566827343357627      -7.383667007154222E-002  8.021527547791096E-002
 -0.171289564179202       0.510589883162262       0.353874954014206     
  7.252549422911195E-002  0.122626560603226      -0.309102733257347     
  0.682669116779256      -0.698351538861989       0.429220917884027     
 -0.401971357545031       4.006521608618806E-002  6.403278639096861E-002
  3.512144101401636E-002  0.414768982670280       0.189456817362460     
  6.756228575281419E-003 -0.167149410547670       3.037604973091021E-002
  0.292409128229005      -0.439958084644355       0.199641227922697     
  0.131165921179741      -0.346025937509275       7.053187750432958E-003
  8.913913288323476E-002  0.733946667243967       8.093212211035451E-002
 -0.427905626279658      -0.276976041682837       0.163730935246405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.04501766706721       -3.26442532057778       -17.3820852159765     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.72737880259777        4.28531583448419        9.15839915664345     
**************************************************
     Configuration num.    622
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.181569914925132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12839729140801       0.474961893994648      -4.430058997540472E-002
  5.305201623316264E-002   8.17489772894547      -2.196233257862880E-002
 -3.655603353688437E-002 -4.179048625447265E-002   7.77724157694356     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96291478214302        1.92747922775318        7.56444641318171     
   2.94249875091812        1.55653512368707        7.58956044799383     
   7.17204170625102        5.89919857481698        7.68191873712519     
   6.51162186070209        1.38161853063589        3.72679042635997     
   2.99245757424775        5.83469608011979        7.66331560136385     
   2.40926504467909        1.14751070572605        3.68866055186594     
   6.45066401138490        5.51606786191755        3.79407941541460     
   2.53822675837468        5.13352558712104        3.77784137469106     
  0.685720361024719        3.31785551770443        1.84007364423732     
   4.69449435152507        3.56545689580102        1.77620260159035     
  0.661527336215861        7.42663179580630        1.79991684515672     
   4.83707970084763        7.73891061319165        1.78093573912776     
  0.694800101636317        3.35487539804608        5.76259926678322     
   4.70255325320769        3.54467350714514        5.72364956160201     
  0.762031926724250        7.42142336066735        5.66362296977223     
   4.80383038276592        7.74610770324785        5.71041089017197     
   1.00632529442109        2.79016217476571        7.66212382457674     
  0.280673740170697        1.10639584008921        2.14928659623305     
   6.88572377213390        4.07163913359937        1.40730033206990     
   4.20973703326493        3.77461373687280        7.60768573016140     
   5.19810668493989        1.68687090546218        1.48301927475144     
   2.50783182184066        3.07948925681123        2.16090504195038     
  0.266103760382013        7.64928305859227        7.58100676866110     
   1.00087053023049        5.53709220607700        1.47021910643016     
   6.66505431013612        7.43892836453301        2.15119091643326     
   5.14830278140018        7.16735157450528        7.64771802053676     
   4.31816699897155        5.43574239119760        2.18961619686075     
   3.00962887113166        8.04451828270133        1.41149651365124     
  0.315002049561991        3.83729599595677        3.71226352454919     
  0.214261513762364        1.11129711566217        5.35112649884380     
   6.93972900923338        3.96710099594008        6.04313143319088     
   5.09948957953410        3.33663526534848        3.75262337816867     
   4.97409526252212        1.68923193938691        5.99385417862459     
   2.55600553558221        3.03581152722822        5.33906602108319     
   1.18927295189305        7.13703609596624        3.70804014258437     
   1.12262525015623        5.51391934906026        6.04058256527919     
   6.65656398079402        7.47673094681416        5.27919916449756     
   4.52244815947404        8.14257281746553        3.71022211534235     
   4.37412392114565        5.38017063077461        5.39128386098262     
   2.92697066720922        7.91809619385864        6.00430995042538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.787429801007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.723058896634441E-002 -2.508640015163572E-002  0.296640330218165     
  0.361945310498211       0.510911678897765       0.144560315789994     
 -0.410818199116374       2.830349759008930E-002 -0.436247271996051     
  0.302197163895671       6.707603349243188E-002 -8.997308957437580E-002
 -0.165356548483935      -0.151880486911136      -8.819728624958752E-002
 -4.224734306893915E-002  0.263695191547066       0.302073632392632     
 -0.224568962794345       0.147682904387735      -0.367121027522949     
 -0.243901023090828      -8.683999334461726E-002  2.331828311071726E-002
  -1.06442911837121       0.147264297592225      -0.348563957501188     
  0.513637502779157      -7.169509992350548E-002  0.321309033656811     
  7.093430423366738E-002 -0.202083779929213       6.146556945836187E-002
  0.206070229419758      -0.177186124308571      -8.414366658866317E-002
  0.170654745400288      -0.390420031299119      -0.819207733131967     
 -0.166548242784994       0.114181112248462      -0.513759708212088     
 -0.620680874257261      -0.144930822102086      -4.289348785547540E-002
  0.424927728157315      -0.554251582057293      -0.391345600175976     
 -0.895634341541783       0.532091903028697       7.559496637740394E-002
  8.071753634755656E-002  0.271853766963199       7.725956929154769E-002
  0.310529857096872      -2.932862902079375E-002 -4.311027052620203E-002
  0.118145217924950      -2.047168151739283E-002  0.588527915652819     
 -0.322982245355917       0.378917452590636      -0.312749589896282     
  0.873658616850926      -0.214143428778361       0.333484207077420     
  0.272947048115032      -3.191121537727883E-002  0.450212380641456     
  0.539469859729129       0.186358210729278      -0.334487882038407     
  0.558509932662879      -0.409406086361492       0.106961930545419     
 -0.533390719541014       0.266078658514248      -0.217762689247341     
  0.112368820742176       0.162518009406386      -0.458782563293250     
 -0.899069772178564      -0.435744648599488       1.560421490038529E-002
  0.554244802564301      -0.396691124002129       0.662127383881226     
  0.615639613778378      -9.808444195592647E-002  4.972466890787303E-002
 -0.282503179285625       0.495363187143745       0.117016371553777     
  8.860306041247692E-002  1.697560387892741E-002 -0.101270284024129     
  0.679740588451150      -0.540710998090572       0.404176284303491     
 -0.325689887396722      -2.563408454335767E-002 -0.187500241488490     
  6.593759304959318E-002  0.325038841132280       0.276485632137967     
 -7.687270035086163E-002  6.446553509522006E-002  7.406732101064918E-002
  6.884767083245183E-002 -0.338239153175110       0.163740594532840     
 -0.108735824933963      -0.245294056102982       0.213114146212123     
 -1.999836878281170E-002  0.806583773095032      -2.051270339820716E-003
 -0.520172991561998      -0.212261015674315       9.974720107218481E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.22366186395910       -7.06514823981786       -18.1464040204147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.46136001164754        3.76282000037908        8.77074090161347     
**************************************************
     Configuration num.    623
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.181569914925132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13494614915882       0.470811159721620      -3.714104219372971E-002
  5.307170038106689E-002   8.17839913052496      -2.132045208552219E-002
 -3.654572671068481E-002 -4.177870359544505E-002   7.77504881505197     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97128827937822        1.92661635104694        7.56491276890302     
   2.94260034758146        1.54796436729599        7.59119687470486     
   7.18011111456032        5.90160981558421        7.68293947792935     
   6.52579175630111        1.38170291353758        3.73530333115426     
   2.99586280152223        5.84278360826278        7.66343571220554     
   2.41468945312388        1.14968972677148        3.68757531995407     
   6.45476718154909        5.52088827708373        3.80406446518493     
   2.54216735137599        5.13925952974391        3.78436969551362     
  0.686743860982418        3.31659483861851        1.83015984374546     
   4.69879315987285        3.55638258732638        1.78358063096366     
  0.667219847846996        7.43871253288690        1.79307238980624     
   4.84690175141425        7.73936110886433        1.78529640227607     
  0.686878545001601        3.35008203272645        5.74773810184336     
   4.69618684228136        3.54987960992771        5.72205670519920     
  0.758851594663917        7.42830819755325        5.66815572780637     
   4.79520549224965        7.75396732507015        5.69529243445769     
  0.986196215588241        2.79826404568790        7.63983905853258     
  0.273053284866189        1.09726086657983        2.13443706216846     
   6.88303953987483        4.06757091629803        1.41824557761641     
   4.23605563226583        3.75251611999400        7.61610458283222     
   5.19700545714903        1.67870430657410        1.48598648976561     
   2.52404458176520        3.05780729011285        2.16671389975830     
  0.275942670727643        7.67001136745765        7.57824890909178     
   1.01034493438231        5.53292569264675        1.46379297936280     
   6.65226668515826        7.43537823168555        2.16692720732981     
   5.13997179210362        7.18389945368647        7.62968109238935     
   4.32259490638618        5.44676107249526        2.18858826151546     
   3.01398759482344        8.05322712332179        1.41671061537693     
  0.308139292490459        3.81872075193554        3.70275003482262     
  0.214227884787551        1.11659715795554        5.35418349732991     
   6.94943734328600        3.98423013552555        6.08667982783803     
   5.10401352531938        3.35166932763187        3.74160850087885     
   4.97851579615637        1.67428953218798        5.98352438671638     
   2.54002327500688        3.04370171706643        5.35995624109610     
   1.19236760252259        7.16719464817671        3.70115549561284     
   1.14051415619194        5.50525836891291        6.02386343719225     
   6.67690832621538        7.45843215460256        5.29858877031338     
   4.54390387668049        8.12997438974318        3.70457837594753     
   4.38557724342555        5.39116564126343        5.40632146540533     
   2.91666085945813        7.90431781190890        6.00648308197831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.843386652145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.236127824430263       4.610011494785471E-002  0.337757790753642     
  0.307503143663000       0.643682032905976       0.132891472241864     
 -0.501066585614183       1.286788314634582E-002 -0.405543665922539     
  0.202961645047844       4.827647803882042E-002 -0.171692337847326     
 -5.258653097409047E-002 -0.284214829248343      -7.173379754896539E-002
  1.487502828826046E-002  0.217830984843553       0.292281850685271     
 -0.219878695063633       0.125378594761911      -0.436007229747695     
 -0.275494124183451      -5.485354496681157E-002 -4.949018244228227E-002
 -0.989762500361483       0.170180537724913      -0.321910247413681     
  0.513230489595105       7.507751712994819E-002  0.206890649557857     
  9.618857470505006E-002 -0.431596857380379       6.014645451338297E-002
 -4.244209309946838E-002 -0.162866355686449      -0.258033111384459     
  9.599044836378923E-002 -0.303176896244089      -0.629730759519249     
 -4.991541216985369E-002 -0.129301820053272      -0.401559639027202     
 -0.548462181629864      -0.244328480860355      -0.181991386629797     
  0.698745232133784      -0.729515878960909      -0.198058350651661     
 -0.631990390769736       0.405415923553555       0.322036295289500     
  8.522915150669856E-002  0.456680907933772       0.133317420332469     
  0.455636556368644      -7.074350438275516E-003 -6.117052522150752E-002
 -4.269870363525617E-002  0.115739321377128       0.488863208713339     
 -0.258576939588505       0.366621052832643      -0.247474104967609     
  0.577078755555989      -0.113963429629893       0.232694870664706     
  0.291006777836327      -0.186340656360247       0.497168913451674     
  0.491200192979961       0.316581980994547      -0.285204393730007     
  0.905753546038983      -0.429321948671492       3.929469827675856E-002
 -0.438355780574975       0.213304527668785      -5.564901136576109E-002
  5.377801434983274E-002  5.035824423596364E-002 -0.431215109408772     
 -0.909008186762545      -0.460310272899243       2.855512223706789E-002
  0.570118371085476      -0.342323197101168       0.728954156470300     
  0.563506566568266      -8.814174216498358E-002  6.185142474793194E-003
 -0.335850948262153       0.424258427761871      -0.174279008215000     
  9.358825346847741E-002 -7.917279704889614E-002  0.164194244091495     
  0.593769100272218      -0.255215177426978       0.310443909709184     
 -7.157590416181313E-002 -9.663596405571011E-002 -0.385782170208994     
  8.479913539156961E-002  0.160967555157321       0.291609622814707     
 -0.170093335546076       0.269183789214738       0.102331762039388     
 -9.632972625955208E-002 -0.207932810394207       9.961784137707400E-002
 -0.272675457041594      -0.128703242018525       0.375762598084969     
 -0.107241577224970       0.695819770319467      -8.529381892259726E-002
 -0.452836640711814      -0.105741785608699       2.135075900960610E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.85385566911956       -11.6025914932396       -19.1805587109321     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.80142916306826        3.52677441769306        8.13149525999056     
**************************************************
     Configuration num.    624
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.181569914925132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16942381537307       0.442501822658663       1.548167756648473E-002
  5.304961994161284E-002   8.18633120506712      -5.575961440108287E-003
 -3.643430475452739E-002 -4.165132714654248E-002   7.75134396014243     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00318424112854        1.91603265519318        7.58242447626764     
   2.94155549099451        1.51515992004491        7.60026139277003     
   7.20558746352234        5.91304348531446        7.67881041502652     
   6.60786729246357        1.38279553327566        3.77630922122524     
   3.01134782403711        5.86935324196449        7.65827058629340     
   2.44294488803174        1.16883211681332        3.69823485599965     
   6.46422666142386        5.54230798114754        3.85851643354297     
   2.55577771290618        5.16621157387448        3.82558013958090     
  0.649905554828476        3.32023886169178        1.76836716327283     
   4.75218480091543        3.53246700267064        1.83933552701777     
  0.719861193068187        7.46508500268861        1.78033562619910     
   4.88119441124312        7.70423451185393        1.79550198596485     
  0.629605754387988        3.31119988968329        5.64381006081777     
   4.66943640427253        3.55611936748913        5.71402604315550     
  0.709748612145379        7.42978912765834        5.67996547655232     
   4.80079853342071        7.70895598381399        5.63744869388152     
  0.841706594935199        2.91722770189131        7.63329859405868     
  0.223743745266590        1.15220040180910        2.11274745362559     
   6.98733787808387        4.05316027716503        1.49718661253457     
   4.32846412403824        3.67721253290360        7.68907117266640     
   5.15412766470806        1.68151455795994        1.48419792472115     
   2.59877324264883        2.96368878216775        2.19849541831416     
  0.373590895665796        7.68887298787724        7.65952435775380     
   1.14649972118119        5.59249578111527        1.41465528870786     
   6.79097478669584        7.30016223554061        2.22434282186260     
   5.05600102691604        7.31492909791031        7.60597711329583     
   4.37258358718689        5.47074877637915        2.10416571198287     
   2.89448735943796        7.97204013076740        1.47423524571824     
  0.364514869045118        3.65524318499043        3.80393033979314     
  0.292263256900783        1.13510995023938        5.37590556745095     
   6.91147129872654        4.13255171445411        6.15892311032388     
   5.15140639632406        3.38896220734838        3.80308839595735     
   5.11611243230991        1.64545012809077        5.96994337594726     
   2.53804574637741        3.03242479403820        5.35862151459717     
   1.23707825223211        7.29189908156270        3.71749501028630     
   1.14820992310277        5.56073067257775        5.96483376113219     
   6.73766644914458        7.32361167100340        5.42018345144315     
   4.58870393230010        8.02759218812212        3.75313496235920     
   4.38958325183368        5.50334504355988        5.44513328626284     
   2.84007062994539        7.86560473786856        6.02033498127432     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.686495893904     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.429110700903532       0.108840296356369       0.497271443379440     
  4.670570091699647E-002  0.739150847633804       0.225650043854398     
 -0.288025463587930       0.105429310520130       2.735206869952972E-002
  7.397267025410798E-002  1.169175362113600E-002 -0.312594190992609     
 -0.192107903696580      -0.548248364029961      -5.626255666119632E-003
 -0.101700161934688       5.015927392039154E-002  0.256456090631440     
  0.246209244081620      -0.482481899994001      -0.467184379904081     
 -0.395029519681662       0.138123490511896      -0.555056784660546     
  0.866115183902794       2.019148205199873E-002   1.17772968642098     
 -9.355357208637473E-002  0.580790364410584      -0.213215497393873     
  0.308947842290410      -0.153297300535479       0.772965011928383     
 -0.305984833933996      -0.169543548637624       0.151822234928315     
  0.192675227549491       5.994037859279742E-002   1.10407511913982     
  0.471720922000188      -0.166343707682339       0.523276303976057     
  0.375634771946727      -0.108412177165310      -0.209603291088738     
  1.711754121802284E-002 -0.559289286334129        1.22182546277855     
  0.590316783384948      -0.246689024269076      -0.576697380864075     
  3.376102250199054E-002 -9.650190325807954E-002  0.115195734175178     
 -0.561533623225388       0.190753963054283      -1.262442861845279E-002
 -0.406116403133549       0.330093736573521      -0.660771174244589     
  0.279570809142168      -0.380074985620013       0.321734572132777     
 -0.476421390215511       0.453247858693613      -0.387454860675449     
 -0.430143332105924       0.111216170199082      -0.722513787786153     
 -0.102593626945259      -0.265908863303524       0.322523952734030     
 -0.498493619227752       0.404802135532455      -0.375993154057098     
  0.255609806225142      -5.909401502875352E-002  0.173995295213032     
  6.293593113376235E-002 -0.244095655660141       0.344257652640496     
  0.635231800545950       6.359119805369806E-002 -8.022352732865357E-003
 -0.190860909231136       0.527963925421997      -0.871125013619662     
 -0.381636104600409      -4.779489777682489E-002  1.089171822047815E-002
  0.157232950666635      -0.418976634184119      -0.815492940240853     
  0.111068168977344      -0.205801976209821      -0.172730853358155     
 -1.053474234145979E-002  0.202258893570031      -4.076509278987245E-002
  0.192386596259066       7.117786641700380E-002 -2.547236586857152E-002
 -0.261912885246320      -0.600845392072906       4.357452282150432E-002
 -0.227513611093470      -6.697341673639336E-002  8.874522576449345E-002
 -9.890967360590792E-002  0.499502982009121      -0.133883195644915     
  6.820235200852992E-002  0.216378248830189      -0.378312271047317     
 -0.183020464341324      -0.539749621519667      -0.281206353604452     
  0.632221923379424       0.443595470682283      -0.152254131816273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.1148271243929       -25.4414987683978       -14.8017433793994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.70502040551644        2.48950560486747        2.14879104946520     
**************************************************
     Configuration num.    625
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.181569914925132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14794658659410       0.323045752559438       5.991975420990824E-002
  5.158709037478575E-002   8.12781451838245       0.226659133655863     
 -3.635823504895662E-002 -4.156436503237761E-002   7.73516024387301     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08613059591620        2.05533344312970        7.46363468322744     
   3.08109879211579        1.90543193932823        7.32738779453886     
   7.30734129936093        6.05146431403471        7.55138895401535     
   6.76445517749937        1.61838651865850        3.57131742283577     
   3.02987626851905        6.04433932366107        7.59884442512251     
   2.70223446295201        1.47389369476172        3.51748266170389     
   6.60440053951049        5.63724555910940        3.67057603631358     
   2.64480160794619        5.43994230451351        3.66531075088609     
  0.780647228062277        3.59662526337444        1.70420202449898     
   4.77482302606530        3.76107956113071        1.73310964479358     
  0.889920866843267        7.75978002089569        1.72108800645667     
   4.98098698844740        7.86751105508646        1.82366276303758     
  0.768063488144047        3.63137375969831        5.54041173592363     
   4.80502647509165        3.80352751668225        5.64368036576517     
  0.849121558820677        7.73784780942836        5.60351179313254     
   4.95361663966845        7.86798648338261        5.66444224027770     
  0.924223645574906        3.10603089766328        7.42354140413235     
  0.368622711115327        1.40865184255059        1.87816943161935     
   7.07416329452324        4.27889897801605        1.50919619314691     
   4.32195486951750        4.08451852911745        7.47523198942327     
   5.24228423084092        1.86958515504361        1.27243189971518     
   2.66599214910661        3.36186521058337        1.94832481197221     
  0.455253152875578        7.99280910763706        7.54290911370333     
   1.25788015449578        5.87075492296327        1.48730070229927     
   6.88312260635231        7.44998408198504        2.09255344175970     
   5.11388136515887        7.35964366693363        7.62111779886816     
   4.47880169818070        5.67655100144892        2.06336918117143     
   3.12997947680274        8.17736390235005        1.55635069583281     
  0.539521139470454        4.11787510939255        3.59927542284571     
  0.426728362112230        1.54283971150007        5.05260882617852     
   7.01683314776302        4.26902652230219        5.85403526771950     
   5.20833754698078        3.47823139712668        3.63494437933904     
   5.25073668428158        1.96023110272184        5.92340852342786     
   2.71333920131603        3.35969607220173        5.23467298744789     
   1.35311058478550        7.51666663617567        3.62363985347084     
   1.13072665945732        5.79589013966673        5.97092709163243     
   6.85899623514127        7.62805293715296        5.40534680183322     
   4.80337441922756        8.27847157627206        3.72487597148789     
   4.47439067181744        5.65717468521234        5.35902885831970     
   3.04714336678739        8.12825291331828        5.87079226737071     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.641766827997     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.291381222887699       2.211258144500065E-002  3.118281732039140E-002
 -6.753411583877765E-002 -0.621222752529079       0.645232779682913     
 -0.734127455279262       0.491142922114462       0.385431838646737     
 -0.170252573028675      -0.260001727622515      -7.118485718339564E-002
  0.295242251418619       0.308500557151856      -0.182668934893307     
 -0.237470613014664      -0.348993847973542      -7.105767319126602E-002
  3.152561070010182E-003  0.461327267323969       1.498743953156764E-002
 -8.755361706970392E-002  0.525288387334805       1.965145834085712E-002
 -1.978541764491244E-002  0.203792455641241      -0.305621360105893     
  0.542514112477253       0.194949048693626      -0.697127012184509     
  1.039383731358141E-002 -0.912881046199892       0.702653735828154     
  0.439097953290386      -0.339717949332030      -0.719821191855963     
  0.132604090056036      -5.142028627910657E-002 -0.592694956400638     
  0.649708604634495       0.369001610723722       -1.01521316865679     
 -1.619819301357200E-002 -0.131337483655482      -0.375592848988215     
  0.137552050320710      -0.456977920643772       0.399124917302095     
  0.466478357098678       0.460947875809545       0.427333142842045     
  6.956371246030962E-002   1.03772275855363       8.572455855142960E-002
 -0.385791557267760      -0.125944905769252      -0.424244901198289     
  0.212761578548954      -0.726881562906775        1.07404238545935     
 -0.110091074137659       0.709804107654868       0.218580436341054     
  0.265405393566307      -0.327581114582735       0.168202525943511     
  0.287580761289225      -0.322634107139403      -2.197080894845255E-002
  1.204717426052949E-002 -0.256781315406429      -0.775297362803035     
 -0.255745788182384       0.313704716329123      -4.114500263098567E-002
  0.461650762986380       0.177270541842648      -0.353720989106466     
  6.837413986173463E-002 -0.367994736173998       0.326994254749072     
 -0.870658345939676       0.469793355137923      -0.515781795607360     
  0.158942004000642      -0.273807490763397       0.367329652904092     
  0.326686073945213      -0.629183197599185       0.179627357019681     
 -6.940969045462822E-002 -3.939186201803770E-002  0.282252721318284     
 -0.109236996627103       0.144506900562940       0.139092364941546     
 -0.401187682779468      -0.481994913662715      -0.106967557339572     
 -0.409064065666960      -0.324711656444532      -0.128521306134383     
 -8.056744855678911E-002  4.266509167591201E-002  0.921061620579398     
  0.212889189533482       0.278734946673978      -0.149239617234644     
 -3.832295348844061E-002 -0.171550841952437      -0.192724382815025     
 -0.197003792238698       0.150073664106382       0.561844134651175     
  8.471301076499273E-002  0.301655307217892      -0.668490134444536     
 -0.284510111603264       0.487468446203747       0.456584803491651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.682052485960357       -8.29723818925893       -5.41199956030705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.13391455695726       -14.9714887959212       -1.57750334193472     
**************************************************
     Configuration num.    626
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.181569914925132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09133265664999       0.481732659277997       0.121575478216811     
  5.233372956705015E-002   8.16576866992787       0.119318439823767     
 -3.653493011963319E-002 -4.176636104404646E-002   7.77275185661048     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13409343680097        2.42993933530834        7.31600116543792     
   3.20509556608370        2.04199889132781        7.36755997701889     
   7.17955486591336        6.37028300381357        7.42704833918267     
   6.62550248044072        1.72531420773800        3.39841440805654     
   2.98830809826485        6.17296564291077        7.32259646488039     
   2.60495349612337        1.62111505643941        3.46743458943508     
   6.65457341248267        5.87743509259280        3.56488634278360     
   2.68533038351632        5.66049952539150        3.39952839862733     
  0.942290654833234        3.77501946737430        1.46827809123581     
   4.94968740973727        4.03418638643500        1.49652217665317     
  0.845780185320230        7.87056094209053        1.54473517788273     
   4.91382149793197        7.98701730401394        1.58605482679849     
  0.860321276661202        3.73166282238651        5.32457363367971     
   4.92085227036627        4.00810051997042        5.39730795980234     
  0.790136138003956        7.81579958825472        5.40150679490315     
   4.86237839296809        7.96919836287438        5.44891143936826     
   1.18199279564437        3.32426221850129        7.36655437742720     
  0.508297738165064        1.60513288021824        1.79098553840594     
   7.12024381655532        4.51514787184548        1.19388132093331     
   4.58852168145820        4.20335911154316        7.41892995221473     
   5.37323752223855        2.17546612140313        1.23769177442473     
   2.83462649363767        3.47285846445279        1.85656259672039     
  0.370951324061857        7.99163450276273        7.34858684131543     
   1.22678424659045        6.00094883699146        1.14455186319949     
   6.80431741261744        7.74196356769186        1.93996206056686     
   5.01263283469434        7.54574146101884        7.40570070524957     
   4.52496052981151        5.84346608534370        1.87973419173154     
   3.00189406418756        8.30872613845561        1.13941248814811     
  0.706247966823172        4.20212437945764        3.43617821235866     
  0.397819847684485        1.50254940790315        4.97827243773301     
   7.06552644295400        4.49796211799698        5.77557792594895     
   5.40633833524686        3.76954209168113        3.40571579175580     
   5.36552418913543        2.09407240908866        5.67409145913544     
   2.74502111232332        3.40962278012781        5.03273504810378     
   1.28318916900955        7.65747167110718        3.50447933692216     
   1.25582117618180        5.96441047511601        5.68776331467459     
   6.72923803249105        7.62973284455144        5.15942833545612     
   4.55561176793461       0.257950120198726        3.37697540936236     
   4.47240625378356        5.85235195335028        5.05041402868640     
   2.91205436476127       0.184861438040833        5.74303836990866     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.837455013752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.992315724307294E-002 -0.159284241471660       0.511012522947277     
  3.921598289384137E-002 -0.364771884705765      -0.152607571383660     
 -6.125208647960638E-002 -0.184140538808630       0.270996985388204     
  0.528315382105678       6.873294296090889E-002  0.182542333322373     
  0.178352428412636       0.161637410241925       0.253695178636274     
 -0.693480257571296      -0.145959813093028      -0.347886023576259     
  0.292021003532260       3.750267467555484E-002 -0.687272999352810     
 -0.151557731441990      -2.282336792180991E-002  0.254144166622085     
 -0.607311681235639      -0.139118381282845       0.316162965780611     
  0.356630061234446      -0.415254193344755       0.809133655160983     
  0.330124207937281       0.184868272799641      -0.180313447472112     
 -0.599799671683128       8.695657588792431E-002 -0.437996813048644     
  0.443345384961290       2.475147609298739E-002  0.482653659132627     
 -6.618916397601793E-002 -0.783608262824708       4.480671197796561E-002
  0.455784507885316       5.100294937976215E-002  0.151935815990787     
 -0.424552567940686       0.352037063344458       0.460251843342297     
 -4.479905841486086E-002  6.843625138337783E-002  -1.14719223523691     
 -0.214088448415135      -0.353600908571921      -0.115537283743223     
  0.252135891971072       0.154832227031514       0.166810496391726     
 -0.468533273865951       0.175248577922704       -1.53139652823717     
 -0.144947428537648      -0.743486956946806      -0.478833384925115     
 -0.236460434870332       6.707383281340787E-002 -0.188936014041921     
 -0.247265379413142       0.436481263395371      -0.105210742645541     
  0.117464273123089      -0.331738431844091       0.379770695759116     
 -8.202974013473009E-002  0.156538473416158      -2.158397531231065E-003
  0.930116761285391       0.137231129729421      -0.146296336629133     
 -9.387988454667547E-003  0.649268290960987       4.516312562040269E-002
  0.323170075684688       9.131683500320059E-002  0.658054281282020     
 -0.456326804206027      -1.611477493824578E-002 -0.333547404373705     
 -0.183986675900765       0.590383506271620       5.735380980000531E-002
  3.134986244327345E-002  9.235278038156629E-002 -2.788083925874245E-002
 -0.219983770561494       5.099890439709683E-002  0.869370421850338     
 -0.499675676765154       0.187577940203261       3.124027444596343E-003
  0.307898801705890       0.253182536636202       0.373074423326237     
  4.648458946136433E-002 -0.323989170248820      -0.383472482259529     
 -0.199406637065853      -0.427614145487052       3.715053164339627E-002
  0.237933834148908       0.441720527241135       0.105220256222989     
  9.233599420255788E-002 -4.989096992358235E-002  0.346846498500192     
  6.481593401115815E-002 -0.121404049997243       0.175113131419053     
  0.516794538934484       3.977072760518766E-002 -0.570900039651293     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.497778205673448       -2.65422761325346       -7.78426306243287     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.29178269670397       -7.24263683010270       -9.35543534294115     
**************************************************
     Configuration num.    627
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189475577329004E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09378814263457       0.485201469360806       0.131588123494221     
  5.230753430800896E-002   8.16652194066348       0.125978759198119     
 -3.651139330003832E-002 -4.173945399093920E-002   7.76774443336909     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13299580763752        2.43520411708316        7.32371087423197     
   3.20779209828066        2.03478299931616        7.36555784375370     
   7.17600302235587        6.36787420146550        7.43965960129659     
   6.63063938446565        1.72997519543392        3.39864498759356     
   2.98622805660121        6.18055159108723        7.32657837684525     
   2.60990695335288        1.62346800751127        3.46207011537084     
   6.65788006401210        5.88119059648469        3.57300347104432     
   2.68571891511565        5.66755033458529        3.40506389042676     
  0.937226143246394        3.77250079587173        1.48146366021719     
   4.93392092664138        4.05200627277333        1.49767225189203     
  0.857461002642062        7.87236585052422        1.54703337294439     
   4.92464031135294        7.99502497752957        1.59151228852179     
  0.870596747663246        3.72116418189566        5.32542823628147     
   4.92254325751480        4.00429318993077        5.39223950367552     
  0.796513660644761        7.82089076392894        5.39286904300423     
   4.85769589702944        7.96769777407056        5.46113312224025     
   1.18714752450036        3.32643662892324        7.35016937538057     
  0.506716516403435        1.62224361906111        1.81575383154274     
   7.13014892477659        4.52387632740606        1.21549111245443     
   4.59880262059182        4.21376802475733        7.39735699198615     
   5.39243110148855        2.17157234996032        1.23404086075689     
   2.82979082963378        3.46141210891112        1.86004107158799     
  0.399741377149398        8.01349529637692        7.34385463839125     
   1.21467382067110        5.99574469457614        1.13313887494770     
   6.81281964944609        7.72050831061294        1.95328440666014     
   5.00212047327580        7.53731597681877        7.40454317053696     
   4.49628852796637        5.83634124849872        1.89124540356562     
   3.00811577207955        8.31274239889372        1.16414382721986     
  0.702957333252933        4.22156606978618        3.42905847097869     
  0.376978496434007        1.50673080585473        4.99210565606620     
   7.07597064798380        4.50629983892099        5.78408211300812     
   5.39555042590703        3.79076903495618        3.40993057192191     
   5.38945238095898        2.10421908015860        5.66964688633439     
   2.74447738193068        3.40577922568784        5.01731001103925     
   1.25447491315993        7.64922783794156        3.52487283134897     
   1.26289601698735        5.96949123710394        5.69622936226557     
   6.74184267377501        7.63459061416249        5.14958259529523     
   4.55943804729063       0.277828191214622        3.37423542429979     
   4.47280518672749        5.86493936250387        5.02928711750128     
   2.92927760495287       0.180975115375088        5.75535961187425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.807750956345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.140535271280219      -0.113004210346957       0.385030349186021     
 -4.667949688977795E-003 -0.232794804704534      -0.158789058729504     
  0.140275998631727      -0.110910843189928       0.119010279818825     
  0.497053372163135       8.500613283704113E-002  0.312386285242282     
  7.670965189798253E-002  4.028470207822024E-002  0.157065231708464     
 -0.742022066483358      -0.159790146366029      -0.345904410200670     
  0.348666325174227       3.349509775194262E-002 -0.600285650685020     
 -0.273347824527812      -7.092430623824617E-002  0.351276340566355     
 -0.508358598314291      -0.149070204295124       5.150253256155066E-002
  0.524626998383363      -0.855705511380179       0.715713138194081     
  0.189114286300413       0.226725266404202      -0.173226795971332     
 -0.635453704587100       6.982075237481859E-002 -0.337241996794034     
  0.204402020513509       0.157942837386483       0.387343072689637     
 -4.455961233166759E-002 -0.522440220388129      -3.182647218291179E-002
  0.243629909885577       1.737251604839757E-003  0.521237592812128     
 -5.884744963262126E-002  0.319438196788948       0.197608039021535     
 -2.148416175964830E-002  3.774634369679152E-002 -0.857781105180126     
 -0.113459853437177      -0.533606736014401      -0.236830489965657     
  0.119425203725979       0.156133597599341       0.108492899343869     
 -0.479875143548510       0.135452034122593       -1.24436481144314     
 -0.315800966811821      -0.528184413021641      -0.419020511844837     
 -0.184055390933198       9.367905210493206E-002 -0.237309625218661     
 -0.329917365943426       0.315881846477078       3.865609729660333E-002
  0.178045277235752      -0.212902743984935       0.452858413272491     
 -0.187488394054878       0.301651831808421      -0.147566615662880     
   1.07521102013006       0.180071481089540       2.485828371875409E-002
  8.629498004006983E-002  0.870847619938534      -0.135203812711487     
  0.290237935129005       0.105976161692793       0.631228017934395     
 -0.379274362980131      -0.108117443552793      -0.184640953868829     
 -2.769868793343849E-002  0.588284065628483      -9.827979001546043E-002
  4.499774119716362E-002  8.641017328734958E-002 -8.075053102445336E-003
 -0.196021329512866      -0.149781955997356       0.801523791848088     
 -0.638016176826375       0.126386933183303       1.658267455290389E-002
  0.386812127959470       0.221717257322540       0.419465320057473     
  0.220768458834763      -0.243628804237149      -0.742400841309077     
 -0.181970599442541      -0.426541200564638       2.170412738574414E-003
  1.662315006647030E-003  0.495894966118144       0.297646819034162     
  0.104801151135357      -0.117991426980025       0.336061887940127     
  8.218455574202836E-002 -0.250001582668151       0.326926344384106     
  0.352910093430360       0.128910119499223      -0.651183219424540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.02063590266280       -3.92655352598060       -6.13621677555889     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.93175790089260       -8.14211499297555       -10.0386426182168     
**************************************************
     Configuration num.    628
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189475577329004E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09466495988881       0.489147630445726       0.142276015861069     
  5.228469031073076E-002   8.16741295042083       0.132112003048578     
 -3.648442387132994E-002 -4.170862281395761E-002   7.76200672766162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13115023261565        2.44142175922996        7.33171411628100     
   3.20941043121466        2.02775130341038        7.36199632235307     
   7.17125861351418        6.36603069339909        7.45219314077892     
   6.63563652696497        1.73561271745019        3.39943692604637     
   2.98334431095002        6.18885303440592        7.33075117326282     
   2.61307011544830        1.62601999342086        3.45510201549536     
   6.66018193560592        5.88449583846610        3.58039107739126     
   2.68496653234299        5.67433793469244        3.40989809070733     
  0.929340369910687        3.76883832773580        1.49456578755384     
   4.91914669099129        4.06620746308772        1.50136997685900     
  0.869968715877391        7.87555907304149        1.54772672663059     
   4.93135092422975        8.00443684202257        1.59588049104921     
  0.881678405107540        3.71159815288858        5.32718102100442     
   4.92182218316327        3.99821091524788        5.38635888660367     
  0.803327562426938        7.82518220952432        5.38657491551650     
   4.85141296157693        7.96729261453652        5.47298223436908     
   1.18950003782682        3.33088581778071        7.32313811742992     
  0.502740604762524        1.63002043372091        1.83639961278744     
   7.14149582322178        4.53258114967291        1.23879354769992     
   4.60141231617344        4.22498974918064        7.35848231941652     
   5.40546698368552        2.15856333693712        1.22428654252942     
   2.81995610023775        3.45240765547297        1.85996763392160     
  0.423187996852279        8.03975917800553        7.33747740029583     
   1.20451032012300        5.98855040053686        1.12886004987122     
   6.81704370252289        7.70372565779507        1.96382374949008     
   5.00864737837882        7.53375423950915        7.40358847798006     
   4.46862668391836        5.84244177073491        1.89861436526105     
   3.02096459537579        8.31789972075014        1.19640661292931     
  0.692693743920819        4.23873375942649        3.41594310822988     
  0.355455911300033        1.51854702921162        5.00401242636588     
   7.08683651868536        4.51753929811647        5.79321259770177     
   5.38059232824850        3.80935900603169        3.42426694261287     
   5.40366743841392        2.11544110179272        5.66427391226161     
   2.74939989284562        3.40435819078372        5.00763078555199     
   1.23016591524976        7.63784053020141        3.53389992215402     
   1.26615966719724        5.96882935287372        5.70418024849859     
   6.75370735535418        7.64620949297521        5.14550049582612     
   4.56435855167712       0.297753599529886        3.37532018509570     
   4.47438883226368        5.87467630516694        5.01536429088341     
   2.95119193161939       0.180720996344863        5.75914969087146     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.817992812546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.222617683223458      -7.696186349208853E-002  0.204668639650523     
 -4.027330528195109E-002 -9.007102158565850E-002 -0.204346065454603     
  0.307724133845860      -4.766968641735653E-002 -3.952123360266203E-002
  0.431724535407603       5.155804774897724E-002  0.472248360695802     
  4.384277798230818E-002 -7.197936655875116E-002  6.138891587771659E-002
 -0.734259751329111      -0.181799576965385      -0.290499959493306     
  0.360265314176921       0.102819826872376      -0.454861176802524     
 -0.387020231420803      -0.122393081676661       0.471694650042115     
 -0.374684594542430      -0.139489567318608      -0.253950615634403     
  0.594226039281145       -1.10092834935817       0.478621941585689     
  2.817361515458679E-002  0.172924736607526      -0.173547745739947     
 -0.543284021460617       6.176035259452958E-002 -0.194349824979313     
 -3.304193386479189E-002  0.292346139358553       0.254601243321038     
 -4.900643358329522E-002 -0.257439681858387      -7.874712226037643E-002
  1.301639914732833E-002  1.720153701551153E-002  0.775606982376241     
  0.409122876303506       0.289679088496341      -6.676874008676636E-002
  1.731545997859691E-002 -1.538567872569937E-002 -0.435512350026238     
  2.723643971832649E-004 -0.589555769795375      -0.362663857096677     
 -0.107631316755555       0.115473081346911       5.305392087973814E-002
 -0.455602600999881       7.273330871720267E-002 -0.590185715148985     
 -0.499792791199349      -0.213676900782245      -0.299926356298834     
 -7.138672784144900E-002  0.118462892802872      -0.276112504575795     
 -0.318218986929870       0.172743417245004       0.193891176719232     
  0.254223290769383      -5.599362847215667E-002  0.453560585290195     
 -0.267255658859213       0.422154308717364      -0.253527141933889     
   1.03211053661969       0.205791858495452       0.180496887171019     
  0.227062343049648       0.805116840832345      -0.329931919672244     
  0.171903645056398       0.129974024648073       0.505142343465009     
 -0.234250496836459      -0.213956999082674       2.406414434374937E-002
  0.164348473478472       0.437947102445037      -0.259256218888070     
  4.911379642745479E-002  6.620528407534719E-002  5.155075168863996E-003
 -0.167920058318882      -0.318612364322537       0.527816521245118     
 -0.702280336966025       3.167975880893573E-002  5.852482849328106E-002
  0.379822857246487       0.167096478266901       0.386140837473835     
  0.362656657432765      -0.139549466573356      -0.939732971004769     
 -0.142056130455814      -0.324101616040953      -3.226998776394684E-002
 -0.191318758301184       0.497264976445907       0.406753830785281     
  0.103314896458997      -0.169028496189100       0.288008211380357     
  5.911378588320443E-002 -0.292786579011208       0.404800711265667     
  7.076018198350500E-002  0.189447527814691      -0.639413186753370     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.66721162814394       -6.10680637006614       -5.04234567939092     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.82832187993881       -9.08140869923893       -11.3960344413427     
**************************************************
     Configuration num.    629
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189475577329004E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09578264696821       0.492448313475354       0.152613215654232     
  5.226786974221306E-002   8.16774448966012       0.136177515332381     
 -3.645451351837409E-002 -4.167442960224770E-002   7.75564334471012     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13028935141540        2.44758327666683        7.33894154657911     
   3.21023891121899        2.02064171238162        7.35671311181649     
   7.16699079895795        6.36361188345513        7.46206907517021     
   6.64198810258174        1.74086137066285        3.40017176613635     
   2.98007520041750        6.19706255573397        7.33328395780319     
   2.61540486300417        1.62741023241514        3.44638898798754     
   6.66312488214610        5.88616071586459        3.58490576754424     
   2.68335232722405        5.67995134173046        3.41350896816171     
  0.918657969264007        3.76485223452590        1.50550764527585     
   4.90709687387899        4.07499045099779        1.50519818812560     
  0.882706953975509        7.87982856496732        1.54571485047172     
   4.93439711101494        8.01281932901760        1.59722704839666     
  0.892668559321455        3.70364890977306        5.32904875575275     
   4.92008380686157        3.99093394139233        5.37859567140880     
  0.809973261566393        7.82866254847962        5.38157074341074     
   4.84608282978043        7.96786915592429        5.48265677771658     
   1.19221135221427        3.33471485785286        7.28989352390198     
  0.497048242709047        1.62820000235775        1.85115011972891     
   7.15222986757108        4.54303386138568        1.26241897131243     
   4.59489139824603        4.23589114121947        7.30894134373256     
   5.41082993105983        2.14193144550600        1.21011467526081     
   2.80633541636892        3.44597991284446        1.85533157365272     
  0.440491979627231        8.06663790360633        7.33020260163641     
   1.19937871829163        5.98193780404097        1.13047975814908     
   6.81680265817890        7.69030506734752        1.96595801323190     
   5.03285901478461        7.53282355993615        7.40232277104151     
   4.44565125877374        5.86095941422556        1.89928483166480     
   3.03813336379512        8.32335621088391        1.23632584519846     
  0.679769629578951        4.25202106358953        3.40187924411580     
  0.337008466988576        1.53577806673374        5.01201793047099     
   7.10026665193792        4.52874382081698        5.80070599630660     
   5.36511165906071        3.82208539439488        3.44481638563121     
   5.40821208709342        2.12706998615983        5.66096977263624     
   2.75981675610762        3.40147662213893        5.00318861216022     
   1.21268027695723        7.62356121164011        3.52699711555743     
   1.26692582054266        5.96412039739819        5.70987315380353     
   6.76499249485556        7.66452396218756        5.14675973054363     
   4.57060543798106       0.316507372372373        3.38092908653880     
   4.47878131458398        5.87773294602415        5.00708415530010     
   2.97317324489844       0.182614064531503        5.75342437744773     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.825951757957     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.263558635791531      -5.887138331096840E-002 -2.324713337289477E-002
 -5.631029960020403E-002  6.573107374919766E-002 -0.279592606088646     
  0.453213437762881       1.691448013375875E-002 -0.185173116361517     
  0.327097508831641      -1.838529182396147E-002  0.648445925285819     
  8.411416165225880E-002 -0.178368677035013      -2.488009362412248E-002
 -0.680750861736841      -0.189955045372283      -0.204761081522977     
  0.330566775325160       0.234001033123189      -0.278881631098799     
 -0.445624899110806      -0.176223291416763       0.572320803809958     
 -0.189162967728251      -0.107654050997013      -0.513585941799967     
  0.564965643902460       -1.09562049690487       0.253483455908831     
 -0.139428586783359       5.234790050721038E-002 -0.175409190104436     
 -0.348821150282927       4.106709451277210E-002 -1.903433520699465E-003
 -0.200462134931698       0.406101904228643       8.498509435802103E-002
 -7.838164319167679E-002 -2.916640343468782E-002 -9.570307054784841E-002
 -0.193642658391236       6.363200811546856E-002  0.837808201019219     
  0.918801432475041       0.255453558134855      -0.316484416695349     
  3.354093702190294E-002 -7.458890298423441E-002  4.306092282770786E-002
  9.888406899195257E-002 -0.532885382980532      -0.483967591952005     
 -0.378092075978993       2.855545604265320E-002 -4.738557937579060E-003
 -0.417476956682300       1.517959054429114E-002  0.225077910499853     
 -0.643514382392936       9.290933411963988E-002 -0.150685032899868     
  7.879597328473922E-002  0.142314101576083      -0.289498755079576     
 -0.231604799082101       3.096994755987462E-002  0.322383092953235     
  0.322452271402521       9.335712124978175E-002  0.392778660809282     
 -0.301113717711510       0.508224455290081      -0.282086700329294     
  0.780466335235134       0.232914062967491       0.277611659023629     
  0.390342816741791       0.485201344344265      -0.487725977605422     
 -8.365398374234901E-003  0.169709297531446       0.267329881535744     
 -6.980298881722562E-002 -0.312537283143114       0.221729714344305     
  0.344707691417867       0.189644801313644      -0.403159026299951     
  2.204580506185017E-002  3.972325673273607E-002  2.265880893324913E-002
 -0.118891073114286      -0.431998550773655       9.302253846135773E-002
 -0.675245228895627      -0.101507282675874       0.117136333869489     
  0.284033913576113       0.118195447682496       0.299384382532064     
  0.429774078594731      -2.542168578447626E-002 -0.878711572150398     
 -9.408170975968209E-002 -0.155570242636047      -6.834305088603256E-002
 -0.313589974187152       0.434836750779057       0.412909363116305     
  0.109638768471425      -0.206108886348912       0.206494024759800     
  8.142730644989462E-003 -0.227869946875988       0.408176446409718     
 -0.273276975451983       0.211078649197510      -0.526453957442958     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.35151396667660       -8.09144150593743       -3.47712415434527     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.95545822743419       -9.79472741407899       -12.5904282913776     
**************************************************
     Configuration num.    630
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189475577329004E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09740866315005       0.493804792114206       0.162078884663144     
  5.225418617459549E-002   8.16775556843782       0.139125770867110     
 -3.642287387255077E-002 -4.163825948048902E-002   7.74891205728115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12998522461059        2.45187983910300        7.34455505163112     
   3.21076795988301        2.01249589421855        7.35036615001172     
   7.16401424959471        6.35924707031175        7.47021249911634     
   6.64902250078136        1.74431758223990        3.40086096686147     
   2.97719434850275        6.20415598147337        7.33413634963079     
   2.61707274457030        1.62697612538637        3.43658540871966     
   6.66617696336864        5.88608416943195        3.58787902023188     
   2.68084395267140        5.68362328037522        3.41613177000883     
  0.907708628771616        3.76052686884052        1.51272759242295     
   4.89792837392026        4.07788049723332        1.50856630736725     
  0.894316674621668        7.88396596209490        1.54109799107160     
   4.93576539935345        8.02001649039417        1.59669600764352     
  0.903401194308618        3.69750718175329        5.33176040651472     
   4.91756503875582        3.98270996450692        5.36928132600159     
  0.817825018392644        7.83157400785354        5.37859147378218     
   4.84532084669237        7.96847880786419        5.48933461100324     
   1.19583097291073        3.33761300216471        7.25531913174376     
  0.491779574061138        1.61503941430704        1.85920041605426     
   7.15797854894082        4.55225689041604        1.28333860999444     
   4.58145235371610        4.24407878440805        7.26203394206052     
   5.40603403684294        2.12560912923339        1.19496797458960     
   2.79324225355523        3.43952462661402        1.84434440118497     
  0.453290667420936        8.09377972230221        7.32345503131534     
   1.19991250742254        5.97702867021510        1.13571722662993     
   6.81030565549236        7.68121040422144        1.96209779320754     
   5.06902733485370        7.53467927295102        7.40158792303911     
   4.42998089652532        5.88524367143391        1.89055711624349     
   3.05599707708126        8.33091773927783        1.28139228146016     
  0.665721362183016        4.25825119751620        3.38942868772099     
  0.323570622330871        1.55788353403229        5.01379256214907     
   7.11590272310702        4.53899073017460        5.80279446761976     
   5.35088539268913        3.82768127578842        3.46595116522419     
   5.40103238691317        2.13706237145343        5.65926234030109     
   2.77517243186320        3.39843159051772        5.00274364445884     
   1.20118964445383        7.60777284752666        3.50827797775871     
   1.26362901963052        5.95700256005555        5.71307062188629     
   6.77373742438736        7.68790109349665        5.15162822401394     
   4.57734795689961       0.332749823955050        3.39051215084661     
   4.48420404274491        5.87242341584519        5.00280056552627     
   2.98966474593774       0.185960146318217        5.73781592406491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.789051384578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.253023948608658      -5.301349825326793E-002 -0.257228569047758     
 -4.885987607045977E-002  0.225662989278834      -0.370307062748822     
  0.574957816360395       7.348435161232987E-002 -0.313938194597304     
  0.202133249646098      -8.757093445189898E-002  0.810465330330292     
  0.180805583251607      -0.280446826812705      -9.650185365599444E-002
 -0.600847127883704      -0.178317838433638      -0.101030950522512     
  0.278634806458324       0.369549967939826      -0.116282700932273     
 -0.432813393820063      -0.228748412197319       0.615224829302848     
  9.932581392471228E-004 -7.403546838407588E-002 -0.697349461828170     
  0.472397220486460      -0.954292107452222       9.881436376834141E-002
 -0.273942551690101      -9.039018484225256E-002 -0.163240159501309     
 -0.125449768144334       1.383093107762442E-002  0.216170123213236     
 -0.292834189171189       0.494820557945310      -0.149253614653857     
 -0.145946606879983       0.147719959912022      -6.274064422692778E-002
 -0.368970673234477       0.142011893625184       0.732285478816728     
   1.31613804618017       0.240631547314934      -0.509761813911983     
  2.019686531787395E-002 -0.135337969913259       0.526636877536934     
  0.159100813792062      -0.367349727702299      -0.592817670436215     
 -0.594509092158716      -8.559945567735427E-002 -5.721697563884806E-002
 -0.380047231293498      -1.297886614727977E-002  0.958146358888361     
 -0.700032949301332       0.317432623300725      -1.263580508879648E-002
  0.202560157122628       0.173925355202040      -0.261146432405009     
 -0.114910097231050      -0.108017911858740       0.407605110689648     
  0.361839554081775       0.212262951399302       0.292326114902173     
 -0.249319276098628       0.545078550584816      -0.246600503288712     
  0.389056244161471       0.272908422615912       0.291615311565988     
  0.501118396104997       9.091179441613775E-002 -0.539847504580212     
 -0.223095582264544       0.198782815238718      -4.066568155020381E-002
  0.103595616651544      -0.383511690752850       0.367776742527539     
  0.490334678790079      -0.117684135148328      -0.501873430243139     
 -5.009725056197060E-002  8.201352295555079E-003  7.506098169542791E-002
 -3.923830587752863E-002 -0.489262913113912      -0.405121630127881     
 -0.551063332468501      -0.267434640770115       0.196266195450553     
  0.111489842072380       8.183509936276917E-002  0.183826527432268     
  0.432815687252824       7.308636992879883E-002 -0.614043737017478     
 -3.514230183932321E-002  3.546422755317357E-002 -9.559090737951455E-002
 -0.348374141815060       0.324875674200475       0.349287200981762     
  0.132150097786551      -0.242323799857927       0.101418307728127     
 -4.660555832647170E-002 -5.983660172120104E-002  0.361898261167366     
 -0.571025755712256       0.177268150082649      -0.346532393170242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6145022238941       -9.47198678536451       -1.10379784065753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.53158053480606       -10.2487419144236       -13.4482054219418     
**************************************************
     Configuration num.    631
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189475577329004E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09963943057608       0.493391024419825       0.170573032395484     
  5.224080702085221E-002   8.16735464669839       0.141436811411017     
 -3.639111798678409E-002 -4.160195647440862E-002   7.74215603997832     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13075934232553        2.45452618009647        7.34821183884550     
   3.21180507987896        2.00398017708071        7.34343622709484     
   7.16221180193450        6.35303591980019        7.47696692427659     
   6.65678769703127        1.74572849978306        3.40183802150420     
   2.97447969700951        6.21064605925539        7.33409578336524     
   2.61803776293287        1.62615611301700        3.42608941908514     
   6.66986784926036        5.88482382870234        3.58922637370912     
   2.67736164502257        5.68591818443131        3.41859101846733     
  0.898245133272199        3.75550096996535        1.51570409741334     
   4.89094543767480        4.07554425721909        1.51159609506331     
  0.905042352055306        7.88718090650518        1.53502521475563     
   4.93663053966960        8.02579452639213        1.59575277311520     
  0.913282111524290        3.69238844913686        5.33300682580246     
   4.91516459932632        3.97483705446281        5.35814826970728     
  0.824841953313656        7.83490893025738        5.37711922185223     
   4.85072060351930        7.96819090884359        5.49245739562906     
   1.19994510715102        3.33925860818861        7.22731997160297     
  0.487989334036272        1.59477008700939        1.85881127738064     
   7.15690159192379        4.55872331871859        1.30108282430169     
   4.56412635850996        4.24798557465605        7.22831012821118     
   5.39057780126141        2.11204391653176        1.18066710069426     
   2.78315262897541        3.43458329792561        1.83117374672571     
  0.463132337016179        8.11800833633782        7.32192994558452     
   1.20608614525180        5.97597671896021        1.14432177697675     
   6.79899695997306        7.67750750550734        1.95342798935420     
   5.11207079658125        7.53872974456315        7.40548099533373     
   4.42243008660963        5.90865293803968        1.87257785611706     
   3.07127987360927        8.34116934421946        1.32609772291751     
  0.651675009360115        4.25698051446903        3.38190893462869     
  0.318841608981244        1.57644590865587        5.01005881747893     
   7.13010779447307        4.54776380202750        5.80324488031066     
   5.33816792701520        3.82823355629406        3.48303998293213     
   5.38474284769064        2.14419874592409        5.65965220941259     
   2.79171050257499        3.39522034439654        5.00521117586646     
   1.19506263720136        7.59109179058171        3.48053260231231     
   1.25559696247684        5.95158155574584        5.71400476961184     
   6.77969834307918        7.71231700374763        5.16247874193521     
   4.58641933127750       0.345470082377441        3.40175409867094     
   4.49274201062360        5.86316168510238        5.00339313561992     
   2.99792095575670       0.191382468265503        5.71785951687925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.723431303442     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186263902635389      -7.036966356692760E-002 -0.431728882174326     
 -2.210436750523118E-002  0.371842389964616      -0.451345305846114     
  0.675042474276159       0.122669810319242      -0.403108269625388     
  7.283059506108658E-002 -0.136479970877760       0.911862953032374     
  0.309854009684573      -0.377278758657111      -0.144877723850235     
 -0.497122649748097      -0.174729169374214      -8.126938891911956E-004
  0.215368676289997       0.486044485660898       2.255276863414087E-003
 -0.344091427230277      -0.271692705651539       0.578392405838808     
  0.144432599967099      -3.223760663643011E-002 -0.792188998642906     
  0.358292475281281      -0.768700978215287      -2.423647512953021E-002
 -0.370905605385607      -0.225698102647131      -0.158847377428759     
  6.940496895939988E-002 -6.348258560853220E-003  0.417189753463933     
 -0.351542599393330       0.567485597947145      -0.356025333899218     
 -0.242449270328846       0.275683339952402       0.106032985062166     
 -0.472060043753828       0.179974381813891       0.558500444440382     
   1.48056300057625       0.266226593202007      -0.571496646048058     
 -2.256697938340589E-002 -0.180540481557183       0.909628417254204     
  0.165353021895691      -0.122623231468844      -0.643261272334169     
 -0.684825454125397      -0.207211747291992      -8.524590579847696E-002
 -0.341511836238697      -1.330550060790338E-002   1.42898877039429     
 -0.647986259484407       0.449171390318540       0.101891596132254     
  0.254798186619873       0.204688674162957      -0.197645417339856     
 -5.394164161596229E-003 -0.217345588583581       0.398389696168797     
  0.368710565702148       0.254057576645482       0.176272906424415     
 -0.114216808111206       0.525521073955432      -0.134722380826532     
 -7.345968630877557E-002  0.336927925713782       0.172898982076122     
  0.515349355262669      -0.244112117832988      -0.454743793197491     
 -0.420959355316168       0.206937014388749      -0.348505285441445     
  0.263732270155198      -0.426249716978280       0.431348741336378     
  0.558444686369365      -0.348755975031028      -0.554191131992913     
 -0.118501309656415      -4.705045190828241E-002  0.119842198525733     
  6.980839886205441E-002 -0.510283777177636      -0.860194355994493     
 -0.360768216326520      -0.436628734598867       0.263315489750885     
 -8.943296428877177E-002  7.251304067082164E-002  6.083436848561869E-002
  0.387308813905385       0.154288951533650      -0.206212500633402     
  3.745327983493867E-002  0.189175132299379      -0.117035157841960     
 -0.300787390925452       0.203860211986409       0.223895649719026     
  0.152342014831785      -0.269740907435406       4.865548003824662E-003
 -0.108418176656930       0.148380437551916       0.272935244485078     
 -0.706063286380815       7.682108463685802E-002 -0.180616778177852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3718378334243       -9.48325272381847        1.41287138265790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46880268515703       -10.3165013955568       -13.8392766915102     
**************************************************
     Configuration num.    632
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189760819347203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13908662696858       0.414272268923772       2.323555268929896E-002
  5.345973351729075E-002   8.19798730445830      -7.729606419872984E-002
 -3.633740102083834E-002 -4.154054778344794E-002   7.73072783553859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08060304687916        2.44378704589454        7.02716661754113     
   3.18824066902259        2.00718648538369        6.94105690353427     
   7.21988907634067        6.40837288201133        6.92905437897943     
   6.73244683047177        1.64283866983363        3.21380165876230     
   3.08808189652873        6.17219217773566        6.97788803554097     
   2.50672877931782        1.64402324266188        3.07158098586500     
   6.72899468132683        5.85203378263724        3.07226179510667     
   2.62625689947224        5.70896101095622        3.13840972749009     
  0.837870809773995        3.86554961767463        1.11896449371080     
   4.87101021051633        3.99922543130866        1.17490311550489     
  0.883232654100359        7.92592066635250        1.12337916152728     
   4.94808921607651        8.12125486118488        1.14542240967051     
  0.828759886780920        3.74415697818070        5.01990237094658     
   4.83918369383816        4.01904409950839        4.98269944465841     
  0.903100756602766        7.87842858718454        4.96189295831013     
   4.92127438279896        8.03199084046153        4.95063411419011     
   1.16999934219075        3.30264544213425        6.95618189928931     
  0.434756677564502        1.56971327439203        1.54118978534463     
   7.03687413216729        4.55131975152052       0.747793190796602     
   4.39347241706737        4.28099138600034        6.83709711592410     
   5.18996962810070        2.08009937772598       0.733649660389534     
   2.79070757744195        3.56604003626702        1.48089712532213     
  0.278356358138653        8.12513899368321        6.91325702739345     
   1.31210050200245        5.98925002387787       0.804162545595372     
   6.85005179273277        7.80401548602367        1.56194519204958     
   5.11516638857347        7.75399543318036        6.90346604692239     
   4.48096349921989        5.87443023862829        1.51971432393234     
   3.01799746661447        8.30483200937403       0.836969588936563     
  0.563131105632422        4.17015794533194        3.01000261002185     
  0.431696732825537        1.56400496515542        4.68600654944680     
   7.09878798292873        4.57582307292145        5.39278219740004     
   5.46390046507537        3.70430115048721        3.15841693534868     
   5.30260581286990        2.14951829255103        5.45399349208949     
   2.68670798347995        3.46843990811338        4.58943622297849     
   1.34842319190673        7.67757071721065        3.05238844028574     
   1.24136388109933        5.97475110508050        5.28393452680937     
   6.83507714013436        7.75296285811132        4.63140610456636     
   4.60535989977865       0.447375534521027        3.10875783612889     
   4.56178131374957        5.95827964174486        4.56128024170564     
   2.94638291212135       0.141675138043641        5.38287496470958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.772388328864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.133959845702536      -0.576514642396228      -0.268992597066392     
  0.108592833413911      -0.288128864802605       0.116334890100887     
 -0.191768497253540       0.317439572069232      -8.914975388196032E-002
  1.664109468314739E-002  0.413941665787078      -0.311474909863840     
 -0.217364153637212       0.678880368255270       7.078993904932508E-003
  0.284452346051725       0.167542154401162      -0.184317901406817     
 -0.657709857621002       0.354662934731032       0.110509599894348     
  0.412517473974075      -0.464473695730373      -0.688246030265556     
  0.819374253908460      -0.378523672759277      -0.277973710415493     
 -0.217680130464266      -1.605423268354511E-002  0.135595753106654     
 -0.109824290435468      -0.502376642988636      -0.535203007083046     
 -0.291032933917730      -0.102931445759477      -6.553965568300139E-002
 -9.081486640222194E-002  0.277315550272020      -0.167505366591203     
  0.612794812868287      -0.255639017400693      -0.203521781889823     
 -0.444892297340824       0.193692314161077       0.760552592417203     
 -0.365243890855140       0.264593681438404       6.084096905351879E-002
 -0.479604137970241       0.306739839068951       1.897867329831100E-002
 -1.881472282398330E-002  0.258096619473255      -0.109441412848348     
  0.284439278823904      -0.151412344794681       0.247585146325694     
  0.221573030855844      -0.282171767538819       0.699332847022564     
  0.210652961499883       0.710774020071840       0.492217495346026     
 -0.350782408787600      -0.215958751662116      -2.857632813446701E-002
  0.520621450582752      -0.100783137178178      -6.190793414356895E-002
 -0.648100219236712       0.410522361350908      -1.653380357982758E-002
 -0.200877587539717      -6.044958455472885E-002 -0.391191963092520     
  0.389270540654591      -0.625949853649366       0.385953528470397     
  0.479229309728576      -0.121774770599127      -0.259075660075827     
  9.695517051986734E-002  0.453165918365194      -0.321801451962699     
  0.123337564258260       1.463992569879452E-003  0.507107557299720     
  0.123538079685811       6.453695813573256E-002  0.278954145836769     
  0.268292552879848      -0.376244120396132      -4.953965710684454E-002
 -0.324767167368043       0.143551042850174      -0.550529527886129     
 -0.251687285729618      -1.623997101665151E-002 -0.422261115775532     
  0.307978803894865       0.204798838284392       0.486249698537462     
 -0.409252664618964      -2.413552230839306E-002  1.279857555280941E-002
 -1.033769310192707E-002  0.117932394382450       0.178714169267080     
 -0.172805265468562       0.128423496576428       0.101556074398880     
 -5.579677041016016E-003 -0.336015782576648       0.277771484551675     
 -9.640857258102917E-002 -0.655399708301250       0.386144103680356     
  0.171032513215590       7.106754714809518E-002 -0.130077565572163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4907728767378       -17.4409442781483       -2.93343924383939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.26364422818198        13.5372133188791        2.60752564809217     
**************************************************
     Configuration num.    633
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189760819347203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13523396129115       0.414036184646378       2.141108311456059E-002
  5.343208006475903E-002   8.19388734423000      -7.706080075518329E-002
 -3.635957118638374E-002 -4.156589249152500E-002   7.73544450517042     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08142478736735        2.43817045889386        7.03287849627417     
   3.18421298623637        2.01334935933623        6.93706787920849     
   7.22063449024019        6.40195852532465        6.92980705970711     
   6.72861102201299        1.63797499007017        3.21336168636844     
   3.09222963708234        6.17143733499947        6.97121899508589     
   2.51096663779182        1.63553334864304        3.07917419276950     
   6.72282326169335        5.85049616927643        3.07520465110789     
   2.62459411279179        5.69933694129059        3.14095793387092     
  0.830266799497344        3.86560346467277        1.12105751742898     
   4.86828637793299        3.99533311611542        1.16955582142846     
  0.879524614750042        7.92111630284657        1.12642345011115     
   4.94051916085144        8.12132246639209        1.15508165162435     
  0.828244837651050        3.73890180449373        5.00822238141646     
   4.82843844273340        4.01261191451226        4.98465225148557     
  0.906042662171863        7.87502918263051        4.97100187940797     
   4.91587871576236        8.02957598548982        4.95363665183633     
   1.15961986793380        3.30163441230552        6.96922365210920     
  0.430006265702927        1.58142472373015        1.55921165691947     
   7.03573032139120        4.54059222873415       0.745817961526957     
   4.41026961944271        4.26730179577573        6.86297460933982     
   5.20687057184118        2.07745848554198       0.734427907412403     
   2.77901760115885        3.56448993819611        1.50316775227632     
  0.267754887978249        8.11170044317256        6.94902522659363     
   1.32042359390148        5.98447571020443       0.801285435854928     
   6.83428859642466        7.80624907626066        1.55596954961106     
   5.09426753607261        7.74404264002131        6.89445712401080     
   4.47117741429903        5.87744809649770        1.53005745260678     
   3.01614996026928        8.28733579855884       0.814649858783714     
  0.564471227230583        4.16774026432843        3.02152182881721     
  0.406312771466114        1.57338023208555        4.68835110290121     
   7.08658106543773        4.56526278446145        5.39211362486047     
   5.48187767408311        3.71309713666347        3.16355754675157     
   5.29913071073847        2.15028503893600        5.44015779539861     
   2.69537992284461        3.45437626813269        4.58998103023475     
   1.34940752262868        7.67054657184803        3.04718021410187     
   1.23302434029161        5.97084167990988        5.29712144338175     
   6.79393133663451        7.74466036903871        4.63832077234677     
   4.60084090768169       0.429318881950498        3.13046410658005     
   4.55840943358217        5.97328704690879        4.54440100706811     
   2.92681476601738       0.151485149074016        5.37195616506254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.734198605845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.265399419892089E-002 -0.510539084027872      -0.329468448874548     
  0.126456647650944      -0.381369317948798       0.187167012975352     
 -0.287516704333314       0.247447878514880      -7.037179458327793E-002
 -3.652950057184359E-002  0.485579955733069      -0.336106223400114     
 -0.214233623500368       0.659458402958453       0.153570206840507     
  0.203903340899483       0.165068064498655      -0.296034458470159     
 -0.695682807047086       0.348618831319157       8.141398730086818E-002
  0.431054570848255      -0.416053710318796      -0.811946324519185     
  0.900919650328611      -0.425334614943129      -0.157465734944126     
 -0.171539329949748       7.260302096527155E-002  0.288547808876390     
 -6.717975039807426E-002 -0.435319495130762      -0.453722259370819     
 -0.316393616697825      -0.221499777848411      -0.260479616701105     
 -0.254587825965007       0.232851989269402       5.396707401048905E-002
  0.781555220279912      -0.139532055184061      -0.238133845357795     
 -0.503811213923528       0.270429375852069       0.711684761016048     
 -0.596016021277879       0.291844584915007       9.006361920900526E-002
 -0.375302264610442       0.288375137067734      -0.170848757054766     
  4.553710728437477E-002  9.067120103653145E-002 -0.200184374037865     
  0.264026838516552      -5.032426175963698E-002  0.260270512150307     
  0.100678850704167      -0.178707115485214       0.477539615812708     
  2.023832031721228E-002  0.656903036338069       0.519974407380581     
 -0.257061608684652      -0.247813456150235      -0.132655364693118     
  0.545090685141970      -2.646536678696618E-002 -0.342930309124742     
 -0.715564525094391       0.400103508729806      -5.133353503760013E-003
 -0.124532818764857      -0.116864522840276      -0.323156403848264     
  0.463390554488259      -0.599070827071233       0.497518376038963     
  0.535391931981028      -0.229496101044546      -0.361967434810815     
  0.102573732268355       0.589575189361681      -0.184181590105609     
  8.696996901159060E-002  4.938757510319945E-002  0.454891901535156     
  0.311302961932858      -0.128252888679944       0.395580162614403     
  0.389254617770537      -0.300597282306825      -5.228861747771629E-002
 -0.464184248031022       9.657889373581165E-002 -0.621563319014374     
 -0.300250781210264      -4.698219565700557E-002 -0.307849655997446     
  0.242020764151491       0.288774016537407       0.592919000214811     
 -0.493399032523822      -1.016257767398205E-002  0.102841405261047     
 -1.705284439061405E-002  0.157565257751103       0.118497542866925     
  0.296240786476307       0.127971607538313       0.109521074977326     
 -7.558069480038383E-002 -0.219140918106783       3.751770902496587E-002
 -0.147625631563955      -0.933341282278739       0.564809632413567     
  0.211229970457838       0.107993001987203      -3.783430967206425E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.44727829309404       -17.4597938793626       -3.40503364293287     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.54240023843142        13.3839071729165        2.08296883184833     
**************************************************
     Configuration num.    634
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189760819347203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13146533280411       0.414477509027272       2.017033401850744E-002
  5.340234611000925E-002   8.18873901858107      -7.783502676027758E-002
 -3.638282279947305E-002 -4.159247349945153E-002   7.74039125115321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08271681150998        2.43163775582053        7.03833338281804     
   3.18049574307829        2.01929844889790        6.93325761920295     
   7.22118441559673        6.39592676439370        6.93081473732054     
   6.72441760686733        1.63427025193526        3.21295360430622     
   3.09626102847188        6.17125549880785        6.96367047572831     
   2.51563702185659        1.62745189262870        3.08622128561785     
   6.71566291766588        5.84972428551229        3.07819056866673     
   2.62347613745421        5.68848601983047        3.14226758575554     
  0.826745129429470        3.86320624071010        1.12091458318970     
   4.86374952189667        3.99181503876908        1.16595815758243     
  0.875885602432847        7.91363500628979        1.12656976415878     
   4.93037811822902        8.12063036238897        1.16269059476476     
  0.825840396806532        3.73424844493035        4.99599423768925     
   4.82101910437455        4.00501041022116        4.98515030422136     
  0.906857310502319        7.87264304822465        4.98328743292512     
   4.90776252882118        8.02844893768652        4.95668244376247     
   1.14338666781534        3.30434979718598        6.97934517648689     
  0.426495565833222        1.59392211820549        1.57222277310730     
   7.03977409954077        4.53043022086793       0.749260558560845     
   4.42976918732877        4.25057633610193        6.89241355479662     
   5.22384497271450        2.08380063370751       0.742394741602251     
   2.76055882592999        3.55891538438886        1.52298158400821     
  0.263223793622431        8.09879733641175        6.98066793675274     
   1.31786615604196        5.98554274167556       0.798101181724382     
   6.81697951778338        7.80432657518123        1.54525201818710     
   5.07959852054555        7.72368265387576        6.89524283957913     
   4.46873502494560        5.87525101485599        1.53558580831022     
   3.01757622033257        8.27958490622623       0.789169281673100     
  0.566413803171116        4.16524870113815        3.03715797245044     
  0.386417604234802        1.57955418831709        4.69664589795606     
   7.07907711996098        4.55130106972552        5.39323575225005     
   5.49552760674607        3.72243371568145        3.16245041374153     
   5.28948988619348        2.15119005575256        5.42025284698014     
   2.70717345198862        3.44522435734196        4.60204765737965     
   1.34195303271564        7.66142606869762        3.04314260761163     
   1.22520226654421        5.96888081227902        5.31111244935532     
   6.75704983076284        7.73855128351176        4.64615900600624     
   4.59547754786183       0.406827540777811        3.15553384821942     
   4.55284674510256        5.97120950400856        4.53657775466464     
   2.91289668877708       0.163898669919227        5.35927708058526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.742263704073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.112421595155922E-002 -0.410938792718000      -0.349338173632317     
  0.104975557515891      -0.389201156033161       0.258995516555334     
 -0.363148319836758       0.132940734187483      -6.076082764209108E-003
 -6.736849049101390E-002  0.528662886695689      -0.368501937766914     
 -0.201431873806139       0.563872156547985       0.290743092323602     
  0.107656144664907       0.169267059395506      -0.342157444157031     
 -0.688950016440053       0.336879413255485       3.214153811902278E-002
  0.409590591236209      -0.352880604897182      -0.880319305003556     
  0.864145200718741      -0.439528283523325       1.662056034234249E-002
 -6.773073270778987E-002  0.139580024760877       0.412989374202009     
 -4.404064421349645E-002 -0.316895148798946      -0.305833270559245     
 -0.259920088613412      -0.334995061644862      -0.390228735848490     
 -0.321151388799479       0.183837650240512       0.297585137647821     
  0.885416020179883      -5.417346438108797E-002 -0.213367136985063     
 -0.525466496939129       0.294009587626096       0.613164768857514     
 -0.752138703939114       0.258304036916122       0.202616599450693     
 -0.212259105708091       0.228629455537778      -0.337851881844504     
  9.076993922866257E-002 -8.300796785201700E-002 -0.251169621114219     
  0.231506169740020       4.444310489486689E-002  0.236905158249096     
 -3.019914615415044E-002 -6.346774779844275E-002  0.252047232129301     
 -0.146469104900183       0.505672854879517       0.505333217738285     
 -0.112289074988865      -0.245303180429517      -0.212770900882731     
  0.534002735472232       5.678306693416059E-002 -0.608747557458892     
 -0.672321984815658       0.329260370215548      -9.086432495364788E-003
 -5.973593572068492E-002 -0.129266820464318      -0.225797783889387     
  0.480112178001783      -0.505370201173521       0.454536155085206     
  0.489549241520085      -0.262611408878802      -0.397260823555982     
  5.459559146469070E-002  0.661422003352318      -3.901765116515256E-002
  6.711337923790761E-002  9.679268477275833E-002  0.354335037016242     
  0.440870352346888      -0.263567853456087       0.453795377123901     
  0.413921383209285      -0.216825196671319      -7.202736241219038E-002
 -0.575675045988191       3.007078764183938E-002 -0.654037167879416     
 -0.289068264452805      -0.121417878049569      -0.154164863523248     
  0.135913394530923       0.318386392135357       0.592714964061507     
 -0.510283758719794       7.708298932191501E-003  0.165356754779779     
 -1.619932999234102E-003  0.196086620912497       5.899267237117881E-002
  0.721258414392812       0.114709481564979       0.109466250699778     
 -0.143425043591881      -9.297106393322892E-002 -0.270319819225788     
 -0.195023560734114       -1.02016700672378       0.691522780973273     
  0.203097131771982       0.110546969800241       7.687339664374443E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.23535877175262       -16.7998948270643       -4.73065738514293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.35977213779233        13.0973176317660        1.53818150537871     
**************************************************
     Configuration num.    635
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189760819347203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12729681336063       0.414062756614654       1.988863643205297E-002
  5.336823045459553E-002   8.18287972826849      -7.865710993744443E-002
 -3.640870594415818E-002 -4.162206284757118E-002   7.74589785155570     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08409161279619        2.42260576963321        7.04444113553463     
   3.17709828841832        2.02449542331531        6.93081107959853     
   7.22082111432277        6.38875408810734        6.93326447302098     
   6.71961292753915        1.63009304977007        3.21270575613282     
   3.10052222805697        6.17123180975567        6.95734815142058     
   2.52078726927969        1.61955057100620        3.09282948698712     
   6.70693871748503        5.84864648630361        3.08231866120976     
   2.62298680438388        5.67683585634614        3.14255728105567     
  0.826517458789033        3.85787786540941        1.11964947356571     
   4.85891933344546        3.98816874330966        1.16537551000786     
  0.872638300095596        7.90442545345187        1.12463075279642     
   4.91834530847191        8.11761285574983        1.16958263848000     
  0.822228155058048        3.72971466914231        4.98533938059338     
   4.81712838111311        3.99703151818622        4.98595933661405     
  0.905931382196137        7.87114876546216        4.99796386327526     
   4.89625987237446        8.02849238799430        4.96105310730784     
   1.12555016897774        3.30971256031262        6.98574442207837     
  0.424943910003866        1.60558760034482        1.57893627175879     
   7.04792239281824        4.52165841698526       0.759624902332433     
   4.44865848727667        4.23343676166879        6.92569457763855     
   5.23708891404605        2.09904641217236       0.758112480377443     
   2.73761693544890        3.54682990228671        1.53841057984413     
  0.265557687527416        8.08693565933867        7.00564147164616     
   1.30454939547652        5.99176833501448       0.797462426288600     
   6.79778042083979        7.79587985934708        1.53202312399408     
   5.06925196110717        7.69264045377288        6.90398504305050     
   4.47283707494772        5.87099209034491        1.53672563370880     
   3.01848792390931        8.28076646791867       0.763075015719542     
  0.569956570086462        4.16347193130770        3.05536215487667     
  0.372107037487865        1.58119816972400        4.71113237767747     
   7.07645743073430        4.53309942906282        5.39602074986926     
   5.50176847587279        3.73213694583884        3.15381793655864     
   5.27586049069133        2.15265408318276        5.40008985278958     
   2.72001984228856        3.44123963809866        4.62493965435511     
   1.32435915299775        7.65160606728067        3.04093466850085     
   1.21955970870937        5.96855747752474        5.32639801863165     
   6.72865021180445        7.73390840286686        4.65725742571648     
   4.58658490384921       0.381273122911412        3.17685091396506     
   4.54354523833817        5.94916309644330        4.53999990457795     
   2.90503310367548       0.176115388029744        5.34603212026081     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.806461665925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.205623245085203E-002 -0.271517831771840      -0.324592870813799     
  4.026688807340189E-002 -0.328386755823692       0.330983256032690     
 -0.408796555938402      -3.349388383810480E-003  8.559350723111907E-002
 -5.877447725741396E-002  0.570733496320667      -0.403035024641051     
 -0.211615418761634       0.420382715616444       0.418864170275947     
 -1.561109154303293E-002  0.205385620635569      -0.353485315681200     
 -0.637662469038374       0.310340869071697      -4.084426040871820E-002
  0.351596185720176      -0.276488983573941      -0.905669748302991     
  0.741708672456851      -0.424323170434524       0.196297222467728     
  5.892294646129600E-002  0.219313658207765       0.512787925918819     
 -3.608893716950713E-002 -0.172075243294835      -0.128909316294546     
 -0.176770707023238      -0.446704177720815      -0.514980605360133     
 -0.303877736488654       0.134858373620380       0.553759968743333     
  0.928060785969435       1.954647447468913E-003 -0.162161544254396     
 -0.533080499470073       0.260964722418573       0.492792375391448     
 -0.774021511569163       0.154029436222002       0.351241001485926     
 -4.732726121894028E-002  0.149625416820619      -0.459771742630769     
  9.456173559473222E-002 -0.232248317373970      -0.260169307415298     
  0.186301001687935       0.114849343408103       0.170740611068000     
 -0.139988196151828       3.617747528750454E-002  2.280967917762023E-002
 -0.244324607038457       0.243553019377788       0.441612615766876     
  6.516304463081671E-002 -0.200401300762363      -0.260920818322505     
  0.488224967935978       0.138919427873762      -0.831472546108451     
 -0.543298279658976       0.195950905613087      -3.266705404513365E-002
  3.806358411487293E-004 -8.720267191167169E-002 -0.115649899258702     
  0.470245739092517      -0.348842748075202       0.310121098601476     
  0.364955695463799      -0.246395684972304      -0.363625679487863     
 -3.999399891984172E-003  0.671924264481478       0.103914814065658     
  4.831760603566871E-002  0.136989804784622       0.223280722028833     
  0.504722214889911      -0.328467738698900       0.442673492431328     
  0.346952804904589      -0.131654010883338      -9.824767367599202E-002
 -0.641672697075534      -6.853152890533450E-002 -0.612732617043937     
 -0.235522518628389      -0.235601106705925      -1.299476765244630E-002
  1.364813043294183E-002  0.289868623954852       0.490773430144266     
 -0.455519819844977       1.921079981627759E-002  0.223072141187270     
  2.227473909617382E-002  0.226637739731006      -2.575254699328150E-003
  0.981732508696786       9.722451093739971E-002  9.036985406451252E-002
 -0.169857718176474       1.935761257618298E-002 -0.529138072836393     
 -0.210679365898448      -0.903303934952347       0.758518085609552     
  0.165484756987309       8.974587252854047E-002  0.187501935505031     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.580272224254717       -14.8461954719123       -5.57763675002949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.53519026455484        12.6425730732020       0.965162097709767     
**************************************************
     Configuration num.    636
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.189760819347203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12504306317110       0.339394934669758      -2.923174687066252E-002
  5.290992169859611E-002   8.19918992490056       4.221772508053505E-002
 -3.597566862200342E-002 -4.112701897700407E-002   7.65376980736065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01211394460867        2.19785534817710        6.99100690139539     
   3.17980559511035        1.93936424249883        6.83416896938302     
   7.17012947239709        6.20761930652981        6.91088337334768     
   6.66472805835720        1.69784438342061        3.10375870487627     
   3.11364028975466        6.10406014697915        6.93501589788004     
   2.52137857084561        1.50502128475307        3.06650878006339     
   6.68506745372509        5.78180873856442        3.07404430989417     
   2.59966923318139        5.56724176324699        3.02885820360344     
  0.905450191908637        3.65819964450601        1.16829898743601     
   4.85690455220645        3.92066045950369        1.18520758989484     
  0.807399234395982        7.85860222058377        1.16690439245204     
   4.91144230211428        7.97407718594375        1.22015393757081     
  0.858586829454160        3.67393899619045        5.05827645364125     
   4.87425750101534        3.92398216100699        5.02132670937893     
  0.883404859422458        7.78641091725445        4.99837572722894     
   4.90629831537891        7.93502258510781        4.97348518710172     
   1.13804669892435        3.24332952504177        6.92649302498780     
  0.469941558388797        1.56359985220919        1.50879820760678     
   7.08257164659896        4.33327535060439       0.789072572074666     
   4.48530474793843        4.25159219137675        6.96347955426187     
   5.07162702730324        2.04266212360724       0.807329527435218     
   2.71110510659482        3.47434037712672        1.60202186506619     
  0.326984060360415        8.02403845083986        6.95242778282686     
   1.23939501547109        5.94755743030400       0.858039219769331     
   6.80134577623598        7.73931844506178        1.52648480533328     
   5.20479201554149        7.65742681206695        6.88789510157988     
   4.56482959380370        5.82575989972576        1.59229939234796     
   3.08412015691136        8.27788307402860       0.786021961543114     
  0.562253439787345        3.99240310012557        3.07483541412039     
  0.329618885962954        1.44773315513107        4.68560306862904     
   7.10128366577207        4.33918214057550        5.39187650508622     
   5.32502078647257        3.59214168035668        3.04858206954645     
   5.27503825246428        2.09199732263664        5.42649859864831     
   2.75635981263618        3.36666824537601        4.72060212378440     
   1.25815741054164        7.54184323341389        3.05034226814893     
   1.18759247018451        5.94463061343663        5.33428607289740     
   6.80039889222556        7.58227089198375        4.55693982166167     
   4.52748357333559       0.248336515996446        3.09279291805655     
   4.43033587928085        5.75862851775174        4.60057700639865     
   3.01759575946547        8.29539892426467        5.32653779237943     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.769672578775     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.758286301430574       3.662939557157786E-002 -0.347979256849221     
 -0.282837216268119      -0.310717569463198       0.450181947917629     
  0.391741341570342       5.848987976189073E-002  5.172477748557697E-002
  0.496018153841301      -0.573658239683210      -5.178945755010039E-002
 -0.917238112223787       0.777951779451987      -0.164952915472011     
 -7.508953575466266E-002  0.417995335091278      -5.512539254375461E-002
  0.184601730642315      -0.148885670203782      -0.272610728718876     
  3.571074559616817E-002 -0.138949080438318       0.438160757341197     
  -1.45926808007051       0.523463474864047       8.252038605428226E-003
  9.490306987689219E-002  0.107427637408395       0.266454376548380     
  0.384600400033338      -0.473342899077059       0.133574110339846     
  0.152331984134935       0.298617496178254      -0.311414119345379     
 -0.203126864168041       1.372391989004283E-002 -0.406163767131358     
 -1.117068854051274E-003  6.505731547549939E-002 -0.457481065338572     
 -0.842871466567704       0.386450820335482       0.547093525949354     
  2.548853282831685E-002 -2.769737822399437E-002  1.106037602681110E-002
  8.270704685071845E-002 -3.521529511898969E-002 -3.543871900840143E-002
 -0.223547558900443      -0.469842939037209      -1.256542787816711E-002
  0.187373319240851      -1.789182908500419E-002  0.155712508694866     
  7.967078536618115E-002 -0.324535382799311      -0.429289916167445     
  0.706804595322313      -0.114832348893808       0.115312737525405     
  0.824184616911864      -0.101354570856454      -0.368413876513771     
  3.982005568191077E-002  0.139097860951540      -0.361166577932674     
 -9.632093229656681E-002 -8.317105537374058E-003 -0.151777474987875     
 -7.543846231004107E-002 -2.824263735656508E-002  7.011929217683081E-002
  1.033579816352116E-002 -0.468937850758909       5.707474017199014E-002
  1.274664666259611E-002 -7.818561394667081E-002 -0.415736227937804     
 -0.619303313370193      -0.101363311715766       0.280055095991374     
 -0.144241837831972       0.430072400802445       0.660817028681265     
  0.475419892792566       0.106656765970250      -7.306303289645594E-002
 -0.354538258214282       6.269571314975923E-002 -0.409139143051085     
 -6.944946192124939E-002  0.429704051076988       0.674910039765531     
 -0.214549062760215      -0.397517437761068      -0.619805315534913     
 -0.172004237950564      -4.291972213182593E-002 -0.118946245980470     
  0.123679225373783       0.270731291303556       0.295834724557946     
  0.361182017345636      -0.591247932881609      -4.707125616767343E-003
 -0.422721326925101       0.372282641399560       0.574417537845575     
  0.388560890332614       5.029372044244193E-002 -0.203494389172022     
  0.474442598557143       5.775783147658399E-002  0.520875571641365     
 -9.901014179187038E-002 -8.426789562098776E-002 -4.525643912564001E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.98527205465542       -6.47533593021902        21.7271210118456     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.51073708017605        1.16837894720156        8.60553287833431     
**************************************************
     Configuration num.    637
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185768780531521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11283550580804       0.437283437605861       8.220055618337697E-002
  5.312387699073323E-002   8.07308144640965      -0.178713217126406     
 -3.667727869417461E-002 -4.192909248460343E-002   7.80303630300170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16466537778451        2.23207836077352        7.02316900437559     
   3.05909560171135        1.94253433975054        7.08102176372550     
   7.11917683244385        6.17771139669418        6.95165025534122     
   6.66253882647421        1.55353562862264        3.15302371880701     
   2.92955176633159        5.98874559007448        6.87519494397140     
   2.48777295294072        1.57919721294882        3.08621873369124     
   6.66915660834283        5.84046783206750        3.08575610713687     
   2.79122259684915        5.55039226489162        3.12648745462484     
  0.865617200370860        3.72027278303676        1.10630169233523     
   4.91270515253057        3.86306293198374        1.14968506271091     
  0.885544997732239        7.68373571236369        1.03747209397369     
   4.84502656744187        7.79529570996150        1.07772756360322     
  0.778740126090599        3.67238169136418        5.02256930850283     
   4.89917390298859        3.80272641750666        5.03677459052356     
  0.801618979055395        7.64150170448197        4.90543050585403     
   4.82645336157196        7.89459233157374        5.00066850832940     
   1.13362707281161        3.26501546511663        6.96138674481362     
  0.442633093567140        1.44830648404524        1.51108061297076     
   7.09146326168311        4.42676603622837       0.798243431423698     
   4.41655231910656        4.20086376469815        6.97024658647753     
   5.17133378549517        2.04230993446498       0.686882146308788     
   2.67044171937671        3.35073412766129        1.40387987761779     
  0.440956103928401        7.88276643929753        6.85302814576589     
   1.29484847762455        5.86309382089239       0.728337963066784     
   6.78862473388620        7.58321830656857        1.46341268054957     
   5.12802764214403        7.46149950365947        6.97992332616399     
   4.52324454552415        5.70276572104705        1.48762652721788     
   2.96005242724366       0.167396537637069       0.994406099141302     
  0.511068791012270        4.01077160865388        3.00956851500161     
  0.355408278723895        1.47525239990799        4.74339236107629     
   7.04218721686587        4.34165808790218        5.37338804038844     
   5.28991979347874        3.52384619326092        3.03761657646017     
   5.24289110967380        1.94334003150451        5.48378858377381     
   2.67799078266543        3.40080283988170        4.72110068273122     
   1.16087153785671        7.39316570173536        3.02545411143464     
   1.12483502656391        5.79976728469867        5.29133597526354     
   6.75004228495482        7.59678272606597        4.68714370241228     
   4.52054076089945        8.20807015902747        3.01411367927845     
   4.58560073409307        5.65355664209204        4.67786941232564     
   2.95008777252122        8.05411001659444        5.31725493996774     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.712252490543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.731707899515009      -2.128506450701446E-002  0.321523394750277     
  0.804332647740029      -0.223369864752773      -0.221651144051746     
 -8.979958676351615E-003  9.514133183485854E-002  0.363266523345628     
  0.114281331508373       0.420932016580810       0.120756188587443     
  0.531367537753441       0.199670412925120       0.371610704852918     
 -5.370891348385454E-002 -9.923997004691086E-002  0.245113521750876     
  4.101510818754069E-002 -0.980427953738501      -0.170696518621161     
 -0.819676256565435      -0.275821673895454      -0.559401721745567     
 -0.974631829657768       0.134575708828528      -0.178726966637370     
 -8.342147942713775E-002  5.225843630094769E-002 -0.823683372919567     
 -0.167436107252588      -0.117905817858410      -0.178018083683082     
  0.361853997669856       0.602294278017226       0.280457108432308     
  0.687820237519684      -0.221093439209243      -0.785843912415965     
 -6.062738281034452E-002 -0.109635057218704       0.281788611844164     
 -0.148091376700161       0.708027977935576       0.401480768615970     
  0.541134984371546      -0.161148143116559       0.160145273319009     
 -0.548517751406262       0.179832115527544       0.142494282276046     
 -0.216698620384956       0.287005014505182       6.957806743317288E-003
 -0.137552514769021      -0.122778063748503      -0.164788196484900     
  0.271056980360450      -0.657424976720620       5.922476589514738E-002
  0.538166692613151      -0.304793352873178       0.460469230699227     
  0.911839818430467      -2.387378730904863E-002  0.576720671452845     
 -8.180020261662929E-002  5.644800604940545E-002  0.131694212988293     
 -0.167170881215535      -0.454699942712162       4.817137030413816E-002
 -0.195489850496082       0.302469045763460      -0.208656453647784     
 -0.348813281066862      -0.149436096110029      -0.407148564512818     
 -6.981056243044241E-002  0.348305590225471       0.300501063406880     
 -0.520502222124480      -0.201471433688949      -0.533654663325930     
  0.473949032580954       0.187539732418098       0.429252179274542     
  0.147991112452582      -0.232713370882240      -0.105429028358932     
 -0.494197431227317      -5.243063193142508E-002  0.278198322482776     
 -3.124033426794331E-002 -2.183129529036900E-002  0.751264840779337     
 -0.114467759228046       0.159079767691255      -0.413764642175145     
  0.228109872436294       3.063258692161454E-002 -0.278259892549237     
  0.314554276401206       3.894733845099446E-002 -0.356204247400129     
  0.135999735178744      -0.482885033960378      -0.139662643770783     
 -0.172532724067003       0.315167019700869      -1.148943641926021E-002
  0.324629691009490       0.127953172701163       0.108939548085722     
 -0.220682873655323       0.528648445464127      -0.194688306702888     
 -4.980595302151865E-002  0.172598212719531      -9.702646857387895E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.64545800034183        8.32561206415379       -8.17154459810662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9545705403149        18.2563365319423       -3.93494402161543     
**************************************************
     Configuration num.    638
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185768780531521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11426328682226       0.433383692925934       8.679652526661936E-002
  5.308955726021519E-002   8.07008640807372      -0.175515202469164     
 -3.670113089329757E-002 -4.195636007638952E-002   7.80811082276762     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16688263900113        2.22723795855213        7.02557050443698     
   3.05386498467233        1.94227493839431        7.09161540221137     
   7.12134728548722        6.17361456608830        6.95706233456556     
   6.66367863251656        1.55281588646784        3.14824813821252     
   2.93179789936357        5.98375555880936        6.89219867289603     
   2.49097115231215        1.57859830809732        3.08893583752733     
   6.66727221403419        5.82858371723770        3.10032521406770     
   2.79046027359677        5.54411389662056        3.12864403634073     
  0.870445622984231        3.71466669539396        1.11572671051012     
   4.91794802732696        3.85601731469945        1.15222850571022     
  0.888697710578229        7.68305973902848        1.03575053900708     
   4.84709723304201        7.78230681311072        1.09078944938833     
  0.775400370527255        3.67048561500839        5.03349892834628     
   4.89746219129599        3.79882864730605        5.03868500935615     
  0.796187650920870        7.62786436243252        4.92825139482922     
   4.82404586578016        7.88375631059374        5.00286353017584     
   1.13538131213102        3.27598731908418        6.96567725140243     
  0.435596918953477        1.44491655398221        1.51776346705519     
   7.09996738510541        4.41373662603106       0.787089995241190     
   4.42120890766839        4.18064910961615        6.98407644439105     
   5.18096577009743        2.04579561140984       0.663245123293072     
   2.68308315642815        3.36419067217967        1.41175611050397     
  0.442671789621218        7.87029797099148        6.84440551914446     
   1.26855887899643        5.86860215317349       0.756475166853021     
   6.79389597744294        7.60128711785208        1.48547048466494     
   5.10487322518116        7.47523333729072        7.00794276340792     
   4.55987520076857        5.68713452237798        1.51035305033151     
   2.99328593736787        8.21585060827913       0.828800289094705     
  0.493143057513044        4.02208063951636        3.02486508007582     
  0.371192152365522        1.45909729040113        4.74347762976598     
   7.05169422789619        4.35815674389934        5.41304492060920     
   5.28134194548395        3.51418338148666        3.03909558500755     
   5.22783423829214        1.95767576462567        5.47153276397269     
   2.68558531254564        3.38035717227263        4.71771962850566     
   1.16354232080804        7.37893945646582        3.01533200005835     
   1.15329734388333        5.77885045063108        5.27274319795553     
   6.76257570809721        7.57630225372006        4.71421230147804     
   4.51022451682830        8.22485680172995        2.99917433430594     
   4.59401114920357        5.66385916836319        4.66744877445524     
   2.96692618390478        8.04777307703601        5.34582573396530     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.689342331876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.796128407089473       2.127753281897042E-002  0.344099110155774     
  0.911437435721197      -0.308313124796237      -0.265550084539444     
 -0.116558953717419       0.180817244552214       0.552841439493306     
  0.159551084991975       0.344583517819076       0.166798542210416     
  0.455626975053845       0.177987899006480       0.388572962512567     
 -0.124869729954536      -0.192323013593193       0.287165457053034     
  8.826026222891231E-002 -0.807163982027597      -0.302269328662260     
 -0.879042784728045      -0.226819847388462      -0.549113136115023     
  -1.12413111630088       0.215072291888543      -0.224551385518601     
 -1.525220128204218E-002 -6.524840261391130E-003 -0.858238520993481     
 -0.238524241576850      -8.492322708519164E-002  1.929053641527903E-003
  0.184644439327219       0.706986727914039       0.251505476341239     
  0.931832998838509      -0.238631029835249      -0.883130435902168     
 -0.146922589733449       2.205375851420748E-002  0.256911445027003     
  6.496068005217416E-002  0.638564853804936      -0.282741312829508     
  0.661964577337656      -0.109467711600738       0.253677545644840     
 -0.470794392442071       0.121579791758122       0.205082737142889     
 -0.149340190044491       0.432688083740951      -0.100382346017313     
 -0.113693549907570      -0.151337624591471      -6.125236594150142E-002
  0.161358618250490      -0.407189194212902      -7.345160947021051E-002
  0.492923328587637      -0.349745006366020       0.556790066231343     
  0.770964542612160      -4.096632824939735E-002  0.562577172446195     
 -8.501988167309603E-002  6.911179963256181E-002  0.333747260645759     
  5.098255218354404E-002 -0.684609712048309      -0.246155080920605     
 -0.253124542812214       0.194964388373874      -0.251377137835481     
 -0.125354109516083      -0.350723348251081      -0.596024672221874     
 -0.193406919567896       0.509587042088837       0.230123412186787     
 -0.332356207693339      -0.153273869300968      -0.604513247757755     
  0.575196215064392      -3.046755000554585E-004  0.338082925729159     
  2.292283527840186E-002 -8.369672841467622E-002 -3.812962618389470E-002
 -0.594910261884904      -0.224633855940053       8.852260999539234E-002
  5.211286003273676E-002 -4.319819800183750E-002  0.810607465487792     
  4.407738360653443E-002 -0.100582154880862      -0.334342564334341     
  7.520410575681620E-002  0.134024091094610      -0.201035104719738     
  0.298752324605273       0.131807560023720       0.101019284991968     
  0.114477867559275      -0.293443588662709       7.059836438504269E-002
 -0.333625292897557       0.393306122140044      -5.517231095143885E-002
  0.444674980595002       3.096516220712581E-002  0.356780110792734     
 -0.233036667962439       0.402617727381249      -2.931320335831815E-002
 -0.246475514339183       0.147673274187609      -0.203566427501455     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.80125976357419        10.6821948550251       -8.32749553283222     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9878058765336        18.2499087949086       -3.69946794059772     
**************************************************
     Configuration num.    639
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185768780531521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11582983535546       0.429101045567542       9.065568956044728E-002
  5.304841149573167E-002   8.06733212793527      -0.170519888401645     
 -3.672477252014540E-002 -4.198338694407824E-002   7.81314054359478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16734751513293        2.22236314502873        7.02837742190602     
   3.05049310459327        1.94162665501633        7.10141784630566     
   7.12262139818242        6.16995396171634        6.96427935476458     
   6.66511279180211        1.55179941985857        3.14371140524222     
   2.93517962901141        5.97889386922350        6.91034211735796     
   2.49408531749357        1.57740410059211        3.09232142965846     
   6.66640585292005        5.81566156913469        3.11558960348279     
   2.78924603375085        5.53786891699487        3.13041724447025     
  0.870612660297264        3.71033407721660        1.12513578680586     
   4.92290381372759        3.84932568345913        1.15162803930992     
  0.889830081043310        7.68213761565606        1.03578285417812     
   4.85135308160099        7.77192830280120        1.10671741032215     
  0.777046090985465        3.66740647064480        5.04208527438680     
   4.89504570616839        3.79540002012136        5.04268382764684     
  0.791055333501126        7.61699772519746        4.95215663359747     
   4.82526920972173        7.87263077114707        5.00759167632195     
   1.13085836522896        3.28857560177044        6.97529601425186     
  0.425574672667544        1.44922109242344        1.52396911149999     
   7.10661220432994        4.39621059246686       0.775084376487952     
   4.42899659955051        4.15292047800203        6.99947849016290     
   5.19841755206433        2.04111474912382       0.647779280001915     
   2.70805614711587        3.37952566519602        1.42910156090274     
  0.444035702807041        7.85860161855343        6.84260712968359     
   1.24219690096775        5.86490325527305       0.782885234425308     
   6.79472547152784        7.62576894867170        1.50315482942933     
   5.07820284933222        7.48350095549898        7.03094705263480     
   4.59498742981941        5.67888543325741        1.53758577927721     
   2.97036731137171        8.18800471877575       0.834757733291640     
  0.485516551088440        4.03246965143121        3.04644949694858     
  0.387319364383030        1.44022146478237        4.74393347810413     
   7.05466162207631        4.37012405522210        5.45444877836807     
   5.27254262371142        3.50373455562411        3.05074964531883     
   5.21530919596113        1.96799133735031        5.45532568957596     
   2.69393892371345        3.36419057483812        4.71304945344568     
   1.16926611190010        7.36613050743865        3.01170505343751     
   1.18420606096828        5.75440397873152        5.25457798248800     
   6.76676703653381        7.56063119313388        4.74174343317977     
   4.50454608292837        8.24107044186229        2.99075707943801     
   4.60014046079892        5.67925230812597        4.65634726948162     
   2.97896977663445        8.04272617582036        5.37335993716099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.654236471681     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.837876284902955       5.628100407994382E-002  0.355357869967343     
  0.970143020764193      -0.379494528790605      -0.287178766223803     
 -0.199003072440875       0.244198737450763       0.701102513042071     
  0.165271474117690       0.323208414765920       0.225718227436609     
  0.388304666928465       0.170130936507289       0.376518847169499     
 -0.169083323998322      -0.274083607441101       0.303961346192035     
  0.118483243941475      -0.630170371261373      -0.380274882770079     
 -0.921425520900057      -0.195319555305928      -0.531380747487485     
 -0.999537663993852       0.228560885212340      -0.192972234093610     
  5.640236438758782E-002 -8.223077616211091E-002 -0.717376968248168     
 -0.299868603624653      -4.885234429106158E-002  0.181523534022034     
 -4.645329553570072E-002  0.802666935112243       0.155393614987317     
  0.971896532758777      -0.224270701100409      -0.864734519857240     
 -0.202860207413203       0.169055056131342       0.190734782975920     
  0.308182578145775       0.472258752637750      -0.865057215632009     
  0.622034451045678      -4.890954087677197E-002  0.335368071467026     
 -0.305272211980810       2.076676249864022E-002  0.205433035404456     
 -2.063739760107772E-002  0.462824656724385      -0.210082147037102     
 -0.120293016060558      -0.145650471202602       9.286455439194662E-002
  2.986250559402335E-002 -0.125458756026497      -0.197114092702930     
  0.384793142001994      -0.309089554213748       0.638175587010820     
  0.403456998199544      -4.540296840600893E-002  0.445406460812575     
 -9.916834129981525E-002  6.546036766874135E-002  0.520150002187280     
  0.190608333123778      -0.767568819489686      -0.473561502972693     
 -0.244278081113453       1.306584042996616E-002 -0.259281377193156     
  9.835811770395596E-002 -0.525431215226616      -0.682914155919836     
 -0.254089824155485       0.546445897346657       8.726271792570642E-002
 -9.499140829715788E-002 -9.261717502036575E-002 -0.607249684401608     
  0.591448015627640      -0.168128513283042       0.176612054350483     
 -8.840764102249937E-002  0.100490526962972       3.323852819304568E-002
 -0.537637823959482      -0.383828003945196      -0.144546896714358     
  0.136848307334264      -1.124524729069797E-002  0.707713336313016     
  0.169736628479304      -0.330378697240274      -0.206049909168181     
 -5.031258777698612E-002  0.196868254498681      -7.864282501941788E-002
  0.247462751619616       0.221269125217771       0.395846190373113     
  5.097082442292345E-002 -8.723992919270245E-003  0.292349689139110     
 -0.358551192529327       0.410788840934965      -0.113839834634100     
  0.515419244203328      -4.471685658861416E-002  0.518246980957144     
 -0.223636421385455       0.211428907492887       0.159188479529165     
 -0.361152802588315       0.141825813490677      -0.289619429977537     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.98827460763578        10.5139211237820       -8.79263706717533     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0233142331924        18.0379727261388       -3.87484941945283     
**************************************************
     Configuration num.    640
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185768780531521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11739567321595       0.423456847648068       9.466505417359755E-002
  5.300460064738455E-002   8.06461145677501      -0.164906693716252     
 -3.674951471175984E-002 -4.201167196622737E-002   7.81840440793330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16626419563925        2.21714314665385        7.03193511523620     
   3.04928287507655        1.94050191236381        7.11064536159685     
   7.12312216422565        6.16530768765618        6.97345291651557     
   6.66758243487086        1.54970651312290        3.13981591530069     
   2.93959615386123        5.97430553172908        6.92900019997032     
   2.49638056643124        1.57491060327692        3.09669538800563     
   6.66594922475492        5.80107924779776        3.13113045240440     
   2.78679125695230        5.53130379647722        3.13184346664135     
  0.866485296068028        3.70650469396995        1.13466384732996     
   4.92904091145309        3.84113030016718        1.14744680307206     
  0.888321978076417        7.68145880742608        1.03601516189876     
   4.85539293392595        7.76389916915263        1.12273857095343     
  0.782595325350816        3.66381375246694        5.04839886085631     
   4.89121434755542        3.79220759070530        5.04757800779143     
  0.787280957236955        7.60800691204468        4.97282884336239     
   4.82876801988263        7.86055995891078        5.01554144762057     
   1.12140904074928        3.29935905005881        6.99098620091467     
  0.416412962208356        1.45905492934038        1.52856300407962     
   7.11153965424245        4.37283245003472       0.765492540993494     
   4.43736113872886        4.12189080559181        7.01385830894247     
   5.22114159737422        2.02965711694908       0.644525817347859     
   2.73965620255669        3.39410718047309        1.45218796119888     
  0.441437598511504        7.84775321132722        6.85002546925855     
   1.21785317532666        5.84950199427332       0.801742117920989     
   6.79286198816371        7.65022133441396        1.51577363378853     
   5.05376583150046        7.48073165174375        7.04714479353861     
   4.62474874891143        5.67676246801609        1.56560140356122     
   2.94955155601582        8.15910549990010       0.832074348551334     
  0.486886744967813        4.03924609165145        3.07134944210062     
  0.402645697909404        1.42219445140659        4.74500559614511     
   7.05135210472447        4.37457729168040        5.49244798045491     
   5.26417229861568        3.49016893678610        3.07053952315996     
   5.20526941913131        1.97226364644889        5.43781555917931     
   2.69891731921813        3.35045019728313        4.70818272462660     
   1.17639296158220        7.35636071060361        3.01700467464313     
   1.21589806745291        5.73214441909568        5.24085793972289     
   6.76475676378012        7.54922468760205        4.76785729681682     
   4.50477323602525        8.25555139453623        2.99046651696948     
   4.60184926808294        5.69749820768100        4.64739544880612     
   2.98560495215945        8.04076775714046        5.39834660334389     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.617798464133     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.846892445452422       8.049508345698385E-002  0.343147171784804     
  0.971149498576102      -0.436812338853576      -0.307280335365716     
 -0.245509012210574       0.265813555147469       0.806835008969857     
  0.126483212402980       0.333894026860453       0.311890582640827     
  0.316896093853483       0.181755516439283       0.332241567151774     
 -0.171765051632548      -0.330063364291931       0.317757161656725     
  0.128530445248583      -0.466167599265823      -0.410936694670580     
 -0.926201877128474      -0.182032448564252      -0.505559123559652     
 -0.710581681094245       0.199654612590879      -0.140753284515790     
  0.107887440760791      -9.866517154446140E-002 -0.420977869605499     
 -0.331852730397338      -0.114171736373698       0.349771025611207     
 -0.231249488797930       0.862585186638949       2.484726409052126E-002
  0.851425144154121      -0.201773055416091      -0.739848581764689     
 -0.213537563118161       0.265324707008963       0.118193072922039     
  0.522645579613502       0.305231916076329       -1.23029508236089     
  0.473813042440463       3.563659534761813E-002  0.384329953418184     
 -9.415461186120802E-002 -9.845659823196332E-002  0.119601642117232     
  0.139864785242056       0.399169913674913      -0.300905483910244     
 -0.181031472233808      -0.102676839265594       0.263713565830210     
 -8.849896306245748E-002  0.119904677031893      -0.297145075054341     
  0.235883253623633      -0.230909921097980       0.667937543821968     
 -4.384996402659236E-002 -6.252811640295666E-002  0.272815806139680     
 -0.103281996704675       5.202344356973770E-002  0.597844869783316     
  0.242391070258661      -0.618752477684376      -0.584639884776675     
 -0.189070233456139      -0.202740855782886      -0.243650335721067     
  0.276149193602007      -0.628674855595777      -0.644249688253961     
 -0.251665509256245       0.447278122727879      -9.371475352268828E-002
  0.116393120475842      -2.848433272632009E-002 -0.539238601139113     
  0.525555969018260      -0.282060928015219      -1.743745403017572E-002
 -0.178210151060373       0.277275295999637       9.908014754981428E-002
 -0.371874688022424      -0.494076412057516      -0.376862472423860     
  0.211836693789333       8.779233487264232E-002  0.486867320030839     
  0.251826441806524      -0.491824012132309      -4.020469673722562E-002
 -0.119210054095004       0.233713541907707       6.661866156646180E-002
  0.178563030197603       0.287039884826727       0.476446382298983     
 -4.370345462735421E-002  0.262715634352254       0.488069239587216     
 -0.283069796852576       0.372187619047189      -0.177614260422986     
  0.523839631632851      -0.107264716151630       0.556710403337046     
 -0.192348599612400      -1.972538973131919E-002  0.323285863756510     
 -0.391381903990884       0.142198584405323      -0.346322937218141     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.96972566216970        8.30991190783332       -9.62472999317307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3444465401088        17.5950085623196       -4.26448924652003     
**************************************************
     Configuration num.    641
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.185768780531521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11817499277110       0.416622376609072       9.822203291951345E-002
  5.296613160260535E-002   8.06274853018622      -0.159247655804790     
 -3.677242145266942E-002 -4.203785871978920E-002   7.82327778287528     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16332920416268        2.21031712840954        7.03540563817607     
   3.04905439468250        1.93842868989521        7.11825966164201     
   7.12261833954829        6.16026991214465        6.98225026193375     
   6.66910675165352        1.54731434116899        3.13612084271520     
   2.94468794179618        5.97065108212866        6.94738195353694     
   2.49699831324586        1.57201388053499        3.10126575405455     
   6.66519720398935        5.78518747000166        3.14541590464028     
   2.78289440216589        5.52367024059950        3.13172555590957     
  0.858551475704903        3.70365866305381        1.14455882655202     
   4.93504336220848        3.83217723570136        1.14067651335698     
  0.885237916456934        7.68076306565350        1.03881695509968     
   4.85826077791677        7.75950993227603        1.13767237103141     
  0.789934072648282        3.65921970733696        5.05090298496457     
   4.88501032690616        3.78915623266797        5.05196115623374     
  0.786036455193382        7.60088539958372        4.98675146213482     
   4.83331707156438        7.84873610465717        5.02525241571346     
   1.11069057353089        3.30673810089655        7.01123009748354     
  0.407756919476658        1.47466574036120        1.52978742513128     
   7.11354525834895        4.34623552231129       0.760223748725374     
   4.44708732240350        4.09311773195025        7.02479460516713     
   5.24788623851154        2.01439117274369       0.653758877260691     
   2.76948459670980        3.40928013833141        1.47972299703662     
  0.436479548768830        7.83843695077130        6.86585826163550     
   1.19871517310236        5.82641357144776       0.809841426049101     
   6.78955320094091        7.67177756355544        1.52482237406994     
   5.03387313365940        7.46562429791192        7.05556515965606     
   4.65135398064765        5.68205848938136        1.59043454890536     
   2.93273170178423        8.12961415166533       0.819750090986448     
  0.495715673405932        4.04099088548953        3.09424962419925     
  0.416201193537429        1.40865506181697        4.74813241460999     
   7.04171816524083        4.37093768768214        5.52270489841281     
   5.25897389254584        3.47702328086282        3.09719474449080     
   5.19639884245457        1.96866689090489        5.41821858166683     
   2.69965054734048        3.34121646211532        4.70432383982190     
   1.18439744432364        7.35150068164146        3.02949189540642     
   1.24560606057461        5.71443521996391        5.23419202775845     
   6.75658900542337        7.54152827788111        4.79160068629731     
   4.51213360788815        8.26758889112192        2.99806112932731     
   4.59903356739141        5.71425007231920        4.64391224552312     
   2.98684964686966        8.04186071583145        5.41984947527758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.596105406621     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.813230392708622       9.723094687101451E-002  0.307306358900454     
  0.922241172635902      -0.481299194381757      -0.334462241828079     
 -0.263477299603930       0.236501184740948       0.870490322981229     
  6.807042622762087E-002  0.363960505949240       0.420913676063868     
  0.249548858228853       0.198928273300733       0.253904282530413     
 -0.133114772369993      -0.361717775587041       0.338167133442715     
  0.109096332454511      -0.325172064776685      -0.396791098433367     
 -0.872122517446551      -0.177293633471003      -0.459086999101484     
 -0.398696029644708       0.141117183973842      -0.115052280142636     
  0.163511277314269      -3.720440454842657E-002 -4.517788995535713E-002
 -0.363929416405901      -0.219269328868085       0.441762051296238     
 -0.336018820299500       0.872388158579369      -0.126681744418761     
  0.642837098662609      -0.170797138165002      -0.512521225828010     
 -0.175894363868381       0.285247143005782       7.997823614365676E-002
  0.672006067453633       0.180608276996611       -1.30566400696228     
  0.245814022975467       0.134463559151065       0.408377932589360     
  0.106588595020449      -0.212975180514133      -3.727165566897347E-002
  0.318656437695986       0.239070701818617      -0.347461259935239     
 -0.275631963273107      -2.796724666492282E-002  0.410725533000705     
 -0.191263931884017       0.275754229434474      -0.351349717461014     
  4.367452772347954E-002 -0.148667089957852       0.647105451066591     
 -0.397574812019627      -0.109847726190686       9.088784923928535E-002
 -9.979038604787685E-002  3.577386923062089E-002  0.515012989763793     
  0.223813639158898      -0.314358497108998      -0.554708258560454     
 -0.106427035117901      -0.407426090323532      -0.222695399450076     
  0.408482919608745      -0.637182743359146      -0.487961415004235     
 -0.240755083118172       0.224570640204391      -0.259600322950267     
  0.289053552343807       5.527586348232683E-002 -0.387880170687538     
  0.401083145404286      -0.320701921840339      -0.193021306377840     
 -0.236124844557839       0.405761513821326       0.133750465788076     
 -0.137673458474304      -0.538633295985732      -0.569051375883205     
  0.256146155228157       0.226752192919744       0.181070905598858     
  0.288382087500111      -0.554578124057428       0.152401395208954     
 -0.130097723233849       0.232596328528606       0.189184820743219     
  0.112708711996581       0.318426621848479       0.392164783679571     
 -0.163473984578408       0.469425146366775       0.605337831264397     
 -0.114314951925499       0.296229168679037      -0.245506054542536     
  0.446982180890865      -0.145966289787060       0.472198147325615     
 -0.162269885872829      -0.234409876717561       0.410958742564329     
 -0.350380238196865       0.153730172818000      -0.384537537423877     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0990006024282        4.58623628752814       -11.0272324576477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3436212571114        16.8734831571374       -4.73086855642924     
**************************************************
     Configuration num.    642
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.191941761803145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11837484169287       0.408481393032485       0.100541224882942     
  5.292454095169063E-002   8.06051379763922      -0.153435714017797     
 -3.679465649656804E-002 -4.206327759613363E-002   7.82800825527945     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.15844684056166        2.20271523819117        7.03818444263954     
   3.04995861884498        1.93513162934522        7.12481966923332     
   7.12051621122567        6.15407794148005        6.99096788912510     
   6.67067483863435        1.54516563397501        3.13251868948519     
   2.94985214432019        5.96620641696560        6.96558451986727     
   2.49716235093107        1.56805237267267        3.10591647863812     
   6.66423402725326        5.76751585960569        3.15858006712836     
   2.77653671428827        5.51530483329301        3.13051662708813     
  0.849110374800309        3.70029755963026        1.15458852172104     
   4.94158080153359        3.82319026742789        1.13394780445470     
  0.881251854798515        7.67800228144975        1.04525530216684     
   4.85830039729165        7.75723304795932        1.15037504070213     
  0.799010435256264        3.65371050207072        5.05035004338557     
   4.87752723078754        3.78620702355502        5.05629165206520     
  0.787100844640648        7.59367391749649        4.99447547969423     
   4.83933933690186        7.83603631419816        5.03592815356397     
   1.10321930044596        3.30959796868044        7.03160498457694     
  0.402560443368250        1.49348756340819        1.52678088960594     
   7.10995209317456        4.31888422218666       0.761759702347519     
   4.45381447824759        4.06724071410692        7.03111700153158     
   5.27607740865527        1.99609841254398       0.672491214957390     
   2.78887696223185        3.42083213888119        1.50868491752090     
  0.430918449690805        7.83064568032221        6.88988785876698     
   1.18424737138490        5.79849725410520       0.808785699544980     
   6.78599921778068        7.68752805814170        1.53170983843989     
   5.01855427533795        7.43914193213488        7.05716405710166     
   4.67366703628314        5.68927241348215        1.60993545136840     
   2.92262329028636        8.09913243336438       0.800454484286648     
  0.509380587641510        4.03645106995673        3.11488747243501     
  0.426942443368793        1.40235893722507        4.75376846454757     
   7.02848984009318        4.35682032692506        5.54248560705690     
   5.25909449566404        3.46663130863374        3.12371638129970     
   5.19159130927763        1.95398713621873        5.39919038973207     
   2.69622095516215        3.33524634354943        4.70353762810077     
   1.19249485531531        7.35254414098551        3.04518450851532     
   1.27347491164794        5.70396659567211        5.23617782138966     
   6.74634530315138        7.53527779535484        4.81084792336821     
   4.47102394519745       0.215586441199977        3.16519819995225     
   4.59337961377958        5.72410869915960        4.64588416281611     
   2.98117927996062        8.04525443832439        5.43626045678906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.594032651665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.732721277517252       9.249155246160104E-002  0.257988572073337     
  0.827798536596820      -0.527407360010323      -0.382792221083654     
 -0.250790563348882       0.156267100466442       0.887433304719562     
  1.306351181024153E-002  0.398939122896083       0.529555398339228     
  0.181310907521295       0.220383393159181       0.149998205414508     
 -8.097717019824288E-002 -0.364535569630558       0.383467313455828     
  6.624110011141128E-002 -0.220826542374932      -0.369880299757421     
 -0.761673977430334      -0.177250173012973      -0.389399801853256     
 -0.165377847750945       6.149437660185442E-002 -0.126880863722067     
  0.210342092202977       2.810049473490059E-002  0.287397623744907     
 -0.396284379514580      -0.298026241246832       0.441539337721599     
 -0.330079865420160       0.840754365925820      -0.258691559705877     
  0.380123399687624      -0.150302669153194      -0.218407355292657     
 -9.568680865380731E-002  0.165978064050203       7.349726671221637E-002
  0.751818230953793       0.179185933133588       -1.12549901604220     
 -7.417349600118162E-002  0.255398381172678       0.417107592847567     
  0.238840884209785      -0.291584171041631      -0.197985320978190     
  0.475292614872433       3.776320702941829E-002 -0.343140375807470     
 -0.342030638199310       6.220323973401846E-002  0.494758032041130     
 -0.250781173977663       0.336647822889692      -0.340283683990236     
 -0.166837949703569      -5.853536418994823E-002  0.590609488804063     
 -0.567350364323243      -0.156701152080360      -7.098501604161961E-002
 -0.101099236219866       6.547575008352493E-003  0.289209093672730     
  0.167498079305368       2.866964944871012E-002 -0.421934846817198     
 -3.384010251852646E-002 -0.587478432817977      -0.207204314496950     
  0.509801190230423      -0.578474807410684      -0.268336705190633     
 -0.247922943586845      -1.078597432915558E-002 -0.383312638540835     
  0.395260312610658       0.138746813863209      -0.185305521789645     
  0.246356243901983      -0.279183588185975      -0.350702155224528     
 -0.264506541329728       0.440449385550262       0.139962977145846     
  0.103553389319981      -0.485300771743127      -0.670316771403920     
  0.263944307146835       0.362092578590262      -0.100268293838294     
  0.267818082293843      -0.459585738134035       0.328218324305082     
 -6.162478899358214E-002  0.204835597158397       0.258767835603581     
  6.213741795347690E-002  0.300407229419406       0.214373930022845     
 -0.303594500564468       0.566036711389225       0.622368814936562     
  0.112452233022683       0.190602832470378      -0.293211230740746     
  0.323205429565092      -0.178857646458647       0.306408473528141     
 -0.141645359960050      -0.389855950338472       0.425460941477075     
 -0.216005390459718       0.156504943294580      -0.406567238842979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2946919886725       0.396995076773249       -12.8549442162145     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.39640903163195        16.0187176847652       -5.17546203040057     
**************************************************
     Configuration num.    643
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.191941761803145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11789306806504       0.399702397190706       0.102176168188998     
  5.288229921897458E-002   8.05840312130411      -0.147311998637200     
 -3.681469167137944E-002 -4.208618160448879E-002   7.83227070881955     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.15122079739664        2.19480500640446        7.04124334252914     
   3.05209773940386        1.93036168035133        7.12985157768647     
   7.11709255014799        6.14744484736457        7.00046845549911     
   6.67182997467786        1.54394625713859        3.12977424344601     
   2.95508225543510        5.96166278216494        6.98282215139750     
   2.49650072818193        1.56334647419372        3.11104447201143     
   6.66273931306302        5.74938463398224        3.16967872912454     
   2.76828242466679        5.50586980354749        3.12871563269618     
  0.838337299710272        3.69697373257294        1.16480764873842     
   4.94837140337540        3.81424685120396        1.12773257940655     
  0.875137178323010        7.67459037406513        1.05262130335344     
   4.85604598935494        7.75705041167870        1.16133967932831     
  0.809253694840066        3.64891225516870        5.04910124970395     
   4.86816891106976        3.78466949467008        5.06060946634614     
  0.792341083100624        7.58658214302857        4.99650610932860     
   4.84497944473436        7.82336127862302        5.04763648886524     
   1.09869758245103        3.30932071056455        7.04682869606766     
  0.402986012145549        1.51051595893831        1.51839375602619     
   7.10055327254796        4.29214596795818       0.771727997462841     
   4.45529685565418        4.04749809989598        7.03026310927846     
   5.30248848780245        1.97903183188315       0.701518125483962     
   2.79794567145605        3.42828192785672        1.53530421077512     
  0.423925961770460        7.82154735252793        6.91759641732893     
   1.17233923183521        5.76945978175029       0.800501165391123     
   6.78267144020470        7.69317337647041        1.53431669412748     
   5.00937936229240        7.40430290856010        7.06042059349899     
   4.69254934665307        5.69441604310420        1.62223591071193     
   2.91919094329407        8.07084831819825       0.778938996143799     
  0.526858483216654        4.02605850834115        3.13004188564338     
  0.433283403232015        1.40317206024604        4.76385093710390     
   7.01592648822239        4.33434861851781        5.55019064597800     
   5.26346761710723        3.46019342491022        3.14536007556603     
   5.19089787760177        1.93126189470651        5.38584852424779     
   2.69177106608919        3.33132792496573        4.70469255466354     
   1.19903528304174        7.35740335088941        3.06508682918349     
   1.29596573668581        5.70356616499629        5.24795786053254     
   6.73633580852335        7.53155231417808        4.82526191889271     
   4.48465161321573       0.223205402622800        3.17762588203203     
   4.58612019320416        5.72833807190682        4.65049254294777     
   2.97186124785032        8.05138797414545        5.44913820900652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.615360284632     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.602874296808055       6.091231791363717E-002  0.183023862978151     
  0.688803130144567      -0.552738838074635      -0.434036237995360     
 -0.208279110921056       4.320540821271083E-002  0.857532519298548     
 -2.729111707673668E-002  0.411927142392322       0.622696759433267     
  0.101735686173701       0.228896492133087       5.460935030131128E-002
 -2.500530069247853E-002 -0.343028825487486       0.433270671576388     
  1.814438253015696E-002 -0.149803440362260      -0.336339189158420     
 -0.618397343484758      -0.173841608234530      -0.320142546416368     
  2.662651345740368E-002 -3.882114283476640E-002 -0.199231497786498     
  0.226893977665700       0.118109037323833       0.551267026353242     
 -0.391753428509954      -0.374042453381405       0.390744245456870     
 -0.247454383093158       0.766412107110861      -0.326244295047606     
  0.109936070955580      -0.148211801085471       6.826052956212579E-002
  1.703671649507096E-002 -5.545862510424713E-002  6.810845815699326E-002
  0.731439176736987       0.298567038865549      -0.757043397316560     
 -0.371908673040725       0.381842400988858       0.405483120645248     
  0.306052998131710      -0.340519679858766      -0.288561278011850     
  0.572485813602027      -0.137580970235796      -0.285625855838962     
 -0.362640704876951       0.156705981678678       0.509654464951823     
 -0.258676452055749       0.310123102909136      -0.249831145696797     
 -0.367170170914864      -6.422957708493888E-003  0.477344069614465     
 -0.606989791812367      -0.192645675688925      -0.211899115968958     
 -0.109307017168578      -7.566342659121454E-004 -2.400629221864916E-003
  0.103214532680865       0.346308977484783      -0.227760974903023     
  2.345454519967215E-002 -0.700060549083690      -0.165788813337677     
  0.575644125958553      -0.461022841757545      -0.105043067139633     
 -0.292488796303140      -0.199389750778869      -0.446979498597303     
  0.431915114394610       0.220728561327553       3.955527051736513E-002
  7.709704846342536E-002 -0.174747910965835      -0.459107521044882     
 -0.259701556696506       0.385594536411409       0.103660730636678     
  0.295861228593888      -0.345063399110928      -0.671360876699243     
  0.244580360468215       0.471080830480798      -0.286945408759069     
  0.203045901911689      -0.242853115914130       0.471735902983933     
  5.875263667663305E-002  0.171600633817793       0.286286191030091     
  3.666099754134738E-002  0.248054010679467      -5.646338483346154E-002
 -0.427002972458760       0.518207020990328       0.534038206372806     
  0.337536218609349       6.287762551319927E-002 -0.319081954175649     
  0.181314009879869      -0.211048315371607       9.015587279291080E-002
 -0.130514076090688      -0.484842118725974       0.398698641092491     
 -4.619801053414220E-002  0.148925521356343      -0.406823503346019     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7568104502605       -3.34680830863677       -14.5468181328982     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.76984130048385        15.2551158117433       -5.58164660223283     
**************************************************
     Configuration num.    644
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.191941761803145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04409382438266       0.334660807040723       6.635001849732500E-002
  5.259078706652073E-002   8.20201819548980       0.114546031933737     
 -3.643421608468091E-002 -4.165122577729597E-002   7.75132509551266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10403643854983        2.07684614550995        7.11668386251753     
   3.02268850549586        1.95111415623438        7.03028183859793     
   7.11068198851001        6.06489252546583        7.08309676678789     
   6.59708256158098        1.58069036018943        3.12491178874769     
   3.01747046242056        6.04751179109824        7.11921080979216     
   2.51544131734376        1.50758226046399        3.11704911958327     
   6.51698544173854        5.79180074697494        3.25398927955412     
   2.72808394293744        5.46711818101353        3.20728941920228     
  0.793693412448680        3.78444145558437        1.23546800643889     
   4.82583044142521        3.85609165381659        1.27874864467978     
  0.907820777078625        7.73589563824318        1.30743124760273     
   4.89418230224491        8.00539270298817        1.27625164012872     
  0.861944738307855        3.68954502730616        5.00618622224380     
   4.92888249498407        3.84878495912607        5.19975943595642     
  0.910625111819311        7.77595639451401        5.14300497747637     
   4.85421715839230        7.96677071309044        5.24329000410572     
   1.08437118836708        3.28898690623041        6.93997326877427     
  0.385823907684560        1.41242735369486        1.51938784923931     
   6.93486934361994        4.38866272165705        1.02663920688111     
   4.36814967055615        4.12912810650672        7.05769031994562     
   5.28665038979357        2.00105001010833       0.950697519852836     
   2.67322968290994        3.35782589371962        1.52272573298809     
  0.362760293825874        7.97853871729470        7.11946364806407     
   1.22186902020500        5.84597227483990       0.896081303643053     
   6.73127250816598        7.64219639738448        1.60611843922837     
   5.11402739061285        7.40813331969994        7.07486993980068     
   4.42589589041030        5.74476253618050        1.63861448459451     
   3.06057289135910        8.31766509533342       0.910425759345048     
  0.587860674914534        4.06557401551348        3.13081903106713     
  0.533478862895849        1.43964772187933        4.77324492643815     
   7.01374370635985        4.34058027108371        5.37555268474898     
   5.33179202683251        3.61761950871644        3.20335676483907     
   5.28816527661133        1.92792219703769        5.42741646797255     
   2.70095412116552        3.33575830762308        4.66293639460473     
   1.36197965300267        7.53608917673666        3.21740111033017     
   1.16058094160378        5.89132025315999        5.46710378771202     
   6.71979027628696        7.70523048576418        4.76736258229836     
   4.59788048441238        8.33241351707945        3.28473664874127     
   4.53857854401345        5.61551107051716        4.85286483711766     
   3.01078017988598        8.29166970261336        5.52854462005419     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.696933335348     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.897207343301268E-002  5.675522945680326E-002 -0.659884623964874     
  0.269343164496573      -0.185170853093409      -0.424368889419248     
  0.257429925528843       0.791640943878766      -9.360676523856079E-002
  0.319799054181237      -0.151887954848784       0.906469583628554     
 -9.798064403336422E-002  0.400667278385577      -0.413215068918043     
  0.176139978095591      -0.220262218316601       0.159200709020560     
  0.577628640531744       0.213129853893512      -0.147573487534383     
 -0.535337347073360       0.257659965931964       0.367996837014349     
  0.318425289074031      -0.639802768398104      -0.468661245600997     
  0.348942022962273       6.899048129727550E-002 -2.913366725788206E-002
 -0.731512689375099       0.284410931400668      -0.436623483514829     
  0.150800387320233      -0.405350898371630       9.978957004803275E-002
 -0.714177272569989      -0.298375183157950       0.525993152568394     
  6.916352293428081E-002  -1.47191145362918      -0.665107164514988     
 -0.624209812192445      -9.456598472879632E-002  0.387107494906635     
  0.596531503231948       0.303681207570168      -0.959627034284902     
 -0.447302809613659       0.150841979358079       0.855067587947692     
  0.479390687251442       0.227759481323014      -0.230081755238107     
  0.423221310865132      -9.910788947550801E-002 -0.496446620027964     
  0.252323705789822      -0.582436323736640       0.646127525439019     
 -0.375044614472262      -0.216715411822568      -0.242718938838125     
  0.216919164218307       0.156387815389495      -5.850365717029691E-002
  0.401856477225639      -0.278872560633755       4.862524701281231E-003
  6.242001007066494E-002  0.274995722441181       0.280192583776777     
  0.189562293774997      -7.483350566846521E-002  0.177161905107778     
  8.309352861495752E-002  0.146874985223170       0.685004446942347     
  0.210465489741935      -8.788916428599930E-002 -0.268236463111745     
 -0.623900801456015      -3.363431370879578E-002  4.196158967242583E-002
 -0.183932059356985       0.348580974144167       6.855053793598214E-004
 -0.285425825590423       0.286734797492436      -0.318319534354349     
 -7.495648085076859E-002 -5.321391655099092E-002  0.495338205098218     
 -0.543302955226634      -2.086635145910343E-002 -0.179869308053613     
 -0.212996632594471       0.326109117316201       0.562512645868486     
  0.471365379595911       0.261245051195667       0.341749512712995     
  5.919385549736073E-002 -0.351457846769285      -0.371125206966359     
  0.427060932975792      -0.271823004564438      -2.195698071631912E-003
  0.268564312645127      -0.357392400780273       0.415027310776323     
 -0.213947500825273       5.443538642363453E-002 -0.497596858651203     
 -0.459714163027467        1.47623739657510      -0.271405785160459     
 -0.423317518368034      -0.195056405326671       0.301226594246302     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.3705361677534       -3.97882547977138       0.299228159225467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.63285684362218       -8.71959054198707       -4.60190986376160     
**************************************************
     Configuration num.    645
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.191941761803145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04083983655139       0.335472239567137       7.091571038825054E-002
  5.259446207150149E-002   8.19734090906509       0.107265007665818     
 -3.645009044679226E-002 -4.166937318683010E-002   7.75470234236005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10430464837363        2.07765392717534        7.10835098420649     
   3.02573989012120        1.95020109095898        7.03626457389666     
   7.10395310581655        6.06697114221859        7.08888146488152     
   6.59521154932471        1.57375361968399        3.12403593923739     
   3.02445023910702        6.04147726286206        7.13076307429160     
   2.51227728444770        1.50628135804740        3.11897998708339     
   6.51662199561437        5.78859816423189        3.25641616053769     
   2.72814439793226        5.46624476205358        3.20845171431701     
  0.791432472563969        3.78501469770580        1.22876958902709     
   4.82200192037379        3.85539129082302        1.27726114216867     
  0.906976734282969        7.73329826590252        1.30053617111345     
   4.89847337593154        7.99956826850456        1.28139097201799     
  0.857351875031631        3.69617607271911        4.98913459147075     
   4.92047733137062        3.84683514208962        5.20913211366183     
  0.898583067135777        7.77159323414357        5.14306736332867     
   4.84678483617905        7.96551528272182        5.23833766610948     
   1.06810769578725        3.29179915445957        6.93025026165757     
  0.411210706732785        1.39774840688097        1.53236899807243     
   6.93540979858593        4.41052210664962        1.01228905775584     
   4.36282383137659        4.14151565125802        7.03909612214329     
   5.30156195510034        2.02645620049853       0.955659136798466     
   2.68475747278869        3.35418801773354        1.54669493736974     
  0.353423250379499        7.94738129236936        7.11237930727306     
   1.21231993173377        5.83157731709328       0.898045271730763     
   6.73325901175849        7.61859939507438        1.61235755429533     
   5.10186609524769        7.39758663269788        7.08194970037384     
   4.43359263744714        5.72694483981459        1.60280116603664     
   3.04928185112031        8.31400383811149       0.916294065815823     
  0.587529769445367        4.04676106349265        3.12111562286983     
  0.523750770802747        1.43372088502908        4.76957430576157     
   7.02242391079984        4.33836784489487        5.38476895138099     
   5.34430348402737        3.60962605013240        3.20160229665520     
   5.28388543146595        1.93391873046404        5.44084743515284     
   2.70924744401520        3.32348049296346        4.65193838707301     
   1.38236827396429        7.54447575121477        3.19080713105831     
   1.17555424708070        5.89934540134383        5.45719108292831     
   6.74990743416359        7.71869597908644        4.77623975642669     
   4.60728720019080        8.34681958461597        3.27091037269680     
   4.50641277240899        5.61306469075242        4.86338279065046     
   3.00086233531277        8.28923980378078        5.52862124321150     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.661561491332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.164857716120661E-002  3.356533885575934E-002 -0.606858159470060     
  0.173567846634087      -0.151197971385948      -0.431636347688862     
  0.344714426146305       0.744272785435451      -0.109714625747441     
  0.458875625642021      -1.125626337776594E-002  0.931517708637727     
 -0.302993964984620       0.496789930848208      -0.504775422531325     
  0.150824401340878      -0.200225531593084       0.131925625500502     
  0.568279498075900       0.125215281811513      -0.155161610082514     
 -0.555392720194695       0.225521451428883       0.275888767524623     
  0.433381255742812      -0.646897430737483      -0.506632632252171     
  0.422329422331046       8.664956611428307E-002 -4.225579566521977E-002
 -0.626126299957822       7.550600219368869E-002 -0.477264679184914     
 -7.232728133659283E-002 -0.402292304958049      -5.532205836453179E-002
 -0.440746834829168      -0.439159440803053       0.759414967698801     
  0.109994706894332       -1.39008855846524      -0.935492524191283     
 -0.487396296347790      -0.119862999856461       0.156131068060055     
  0.742207590603214       0.273150315032736      -0.821478478585564     
 -0.236801075456001       5.608180231707256E-002  0.921049742705930     
  0.264778779269763       0.418383906925884      -0.376878763064033     
  0.388056525864103      -0.254219558808154      -0.347071840396863     
  0.266360251353658      -0.793341537536040       0.892645713827291     
 -0.374633072959606      -0.496888036580550      -0.366063530502043     
  0.107710733962400       0.241297670697599      -0.328205502688500     
  0.348142783901208      -4.751440758667510E-002  0.111765271669880     
  0.140026893685765       0.358347340319660       0.267145070529036     
  0.134883812801404       3.141039263802312E-002  0.158791802093094     
  0.118226248361186       0.304011870064256       0.554379678825248     
  8.536911162980368E-002  0.104374084641580       4.936275034197526E-002
 -0.338212065538536      -1.316750159184378E-002 -3.118565151280702E-002
 -0.269237825241305       0.441929532020645       2.108084761082097E-002
 -0.293868077556288       0.349462745283784      -0.233710547395084     
 -0.291257009029695       8.690986393937124E-003  0.372426588396459     
 -0.555428692377192       0.144147744144859      -3.877838087250956E-002
 -0.219628542682816       0.232406620039759       0.574010571543991     
  0.282673968592864       0.375113790022937       0.449917551173987     
 -1.848536517780362E-002 -0.516451336183168      -4.396058485869929E-002
  0.383225749463784      -0.428502157965644      -6.640871154877136E-002
 -0.125732954222138      -0.452169764266080       0.352345313898344     
 -0.172932794062872      -0.111848424158762      -0.344809082172602     
 -0.240658368897080        1.50631187824303      -0.411994651963249     
 -0.296726036321606      -0.170759197827672       0.263010128407126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.4800219461466        1.72334368766117       0.790999690305269     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.01865401539613       -7.95995224055178       -4.55068890812409     
**************************************************
     Configuration num.    646
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.191941761803145E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03779607888482       0.336864874053884       7.693818267700574E-002
  5.260130953476083E-002   8.19283082020016       9.953612824714157E-002
 -3.646645270179348E-002 -4.168807835057236E-002   7.75818338769280     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10510226511660        2.07906539781259        7.10038836465728     
   3.02950066398104        1.94944419998287        7.04120348178841     
   7.09752911376914        6.07114975609380        7.09521386065128     
   6.59427823697322        1.56761992954389        3.12546395209534     
   3.03111070145947        6.03730078821266        7.14117754380899     
   2.50903648648349        1.50591285502668        3.12148189407698     
   6.51724205552081        5.78548808677709        3.25966469335647     
   2.72724406400968        5.46644037164624        3.20942409427270     
  0.791007725460468        3.78254341202972        1.22010348412264     
   4.82051458634163        3.85568680858381        1.27677033119762     
  0.902380665985466        7.73178669176354        1.29123032835930     
   4.90291876462560        7.99274259150733        1.28730087800375     
  0.851138754088589        3.70120232117946        4.97467655099263     
   4.91248921155222        3.83982526251470        5.21384977170114     
  0.883562820286946        7.76601746027661        5.14386855293630     
   4.84285909067070        7.96577367977952        5.23090743284671     
   1.04925044832980        3.29408884353677        6.93363714991450     
  0.439995616536034        1.38927341534980        1.53946991243878     
   6.94046011495447        4.42887405502960       0.997196116246709     
   4.36077746685341        4.14179241011518        7.03452003938945     
   5.31225640255956        2.04345857095826       0.955527059343195     
   2.69832512819273        3.35461971066846        1.56601425212609     
  0.350874125752844        7.91467679929120        7.10570242169749     
   1.20472176887842        5.82479207708098       0.904024640526553     
   6.73798083202499        7.59551192403579        1.62140029715430     
   5.09228472443161        7.39299649364166        7.09789181245392     
   4.44127012439350        5.70920810831757        1.56896635362296     
   3.03300376426803        8.31154743137073       0.925374560347723     
  0.583841576152260        4.03489903468728        3.11107218547136     
  0.510253890044189        1.43274018866508        4.76444708668107     
   7.02649592695292        4.33543340308121        5.40165498799505     
   5.34820605996752        3.60460429167745        3.20186857854239     
   5.27536766677685        1.94205457039267        5.46318886783244     
   2.72053655481095        3.31515203138281        4.64595963098628     
   1.40142902297453        7.54588044228196        3.16313697309259     
   1.19553611257386        5.90314200643569        5.44820095554674     
   6.77926766093386        7.72529506968994        4.79183417151690     
   4.61533210084986        8.36211597548110        3.25655647155812     
   4.47311824555036        5.63430662987069        4.86968508906197     
   2.98655477510255        8.28557573514996        5.53273201503775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.663682350889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.810740840584464E-002  2.656915499739715E-002 -0.511730572881688     
  7.954281288429023E-002 -0.150004537045151      -0.351267353564979     
  0.409326168672600       0.695737666930540      -8.438904398918252E-002
  0.590834849294195       0.126593029092899       0.870033395780783     
 -0.463752160950030       0.557160112594092      -0.556560624486362     
  0.114842200003508      -0.204441416245538       6.417329073001210E-002
  0.560638436634067       3.419080198279691E-002 -0.182516690343424     
 -0.560611697622600       0.217752104003485       0.166299862569345     
  0.535616368037176      -0.608551952565957      -0.507432786230253     
  0.471069151072858       1.125447629026508E-002 -9.013987505382126E-002
 -0.455381958475300      -0.133494302762301      -0.471102351640878     
 -0.326224784943142      -0.362895306660122      -0.211852159972456     
 -0.175067461926468      -0.547645270935991       0.993801501060674     
  9.206246210052482E-003 -0.894457859520363       -1.07352657099422     
 -0.259264594500070      -0.141334555825935      -6.749230449355338E-002
  0.689599994892446       0.177263530618888      -0.570157877954585     
 -3.017281566233591E-002 -1.723527721450387E-002  0.829523985158917     
 -4.689941950483143E-003  0.583386521146430      -0.440786963518976     
  0.298375423454637      -0.400194198605598      -0.174995280698656     
  0.276314112968140      -0.870571059013196       0.878509935303902     
 -0.326060666708771      -0.704020710394504      -0.404356090789427     
 -1.126086000228737E-002  0.281001754193265      -0.510017011022375     
  0.258432340053967       0.206412664570919       0.167859284553996     
  0.209546190593527       0.361856894298508       0.210705887040864     
  7.416832986570202E-002  0.152045751794800       0.154117995358596     
  0.143799668725625       0.443604924477674       0.329913669720387     
 -4.988143848497050E-003  0.348639923878175       0.344646338447989     
  4.153970899665642E-003 -1.244053887647694E-002 -0.107346974429281     
 -0.325159955798865       0.476222293046426       8.043745510990960E-002
 -0.295534492707374       0.349215636468316      -0.155113490452400     
 -0.452730070732794       4.626782618516809E-002  0.208162169055166     
 -0.508236093309997       0.239557337963208       0.107951282483303     
 -0.207460145719173       9.084491492972825E-002  0.473396789178307     
  6.231370523248824E-002  0.463584092535461       0.548098176414817     
 -0.124706957697034      -0.588248278652043       0.310691361499937     
  0.285161513999894      -0.529464977737745      -0.127725916811553     
 -0.457972600664483      -0.477316042400975       0.251544149618576     
 -0.112637069744329      -0.232471753717483      -0.156948506739383     
  7.222844637467093E-002   1.10651944453701      -0.411084629107289     
 -0.101155141464353      -0.137068087228625       0.177803607748333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.1863097489617        4.97528219151526       0.925102528030164     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01072420582977       -6.49965742657802       -4.25687055402118     
**************************************************
     Configuration num.    647
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.197024328881825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07324593608615       0.410782104891456      -5.888469398880015E-002
  5.299351735221394E-002   8.22310710394303       5.750372380499245E-002
 -3.640873543637901E-002 -4.162209655853441E-002   7.74590412557290     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.24710478041886        2.24362459643132        6.82965072910480     
   3.17480792065944        2.00741780162345        6.96945433421351     
   7.23662304863020        6.28074338826062        6.85230108185072     
   6.78181710440652        1.69301806046140        3.03650792961916     
   3.16547522896529        6.26526478609838        7.05600381525329     
   2.61919295879802        1.55944331988747        2.99869789611136     
   6.67066383221592        5.87204759247801        3.02112211877345     
   2.78822902605504        5.56253677816095        3.17951003241012     
  0.916992948186490        3.85187084584714        1.15561532432533     
   5.04277604833244        3.94574460672963        1.13265893451209     
  0.925722756264523        7.76723797617129        1.20431073759628     
   5.02282356871294        8.12566257701451        1.15892025200595     
  0.964432565965491        3.73035388183040        4.99696556398124     
   5.06748436443971        3.92544296145364        5.03318103813298     
   1.05362015224573        7.86583711751250        5.10424768465611     
   5.01722048569420        8.12550750727935        5.02141136972356     
   1.19112726645027        3.34636612270839        6.91929840754092     
  0.434933054697485        1.51403749453276        1.42072758044496     
   7.12420869538101        4.61622811570422       0.716832161035167     
   4.51829679682650        4.11498573943835        6.94883644855347     
   5.40293472057407        2.11035529052134       0.681689023310636     
   2.81290843903417        3.52237304841745        1.50874657975449     
  0.477437090249597        8.01230085845538        6.94760945998433     
   1.41179445465869        5.93841001931265       0.995833683894233     
   6.84895324508551        7.81342640754887        1.46325445146158     
   5.26695074361498        7.61129425419156        6.88494727425115     
   4.54061800615596        5.82128002964832        1.46329603538832     
   3.13910484847513        8.33939278768177       0.781374567334481     
  0.673097270605399        4.15308834367303        3.10845589314896     
  0.559056834647507        1.48556000277605        4.75701065498242     
   7.18093585412156        4.42690938794343        5.30423380318314     
   5.46959349576986        3.81080685403352        3.06159425546517     
   5.46709095647016        2.03679421979440        5.24405858788634     
   2.85503063132428        3.37214325771363        4.70177628333967     
   1.49169685506847        7.62787300277656        3.17299181824119     
   1.51174981137760        5.94913158760498        5.36249269742076     
   6.89917729192553        7.81749139919323        4.60493722461078     
   4.72599662671800       0.288606472338533        3.04142360524624     
   4.71218527044583        5.79972319884441        4.76022720315674     
   3.09369330952469       0.152024478057854        5.35482953236406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.680999159100     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222394211205281       7.592124774189225E-002  0.520081890235002     
  0.376880581007367       0.474761069833728      -0.581206793293661     
 -9.556398138985528E-002  0.307951604810047      -0.357063177157008     
  0.125618486383540      -4.293580450334944E-002  7.593392523491112E-002
  0.544875485474582      -0.807386000343592      -0.455706258786545     
  8.242030504426530E-002  0.238368092535354       0.549104304020858     
  0.200566320845150       0.683976019350045       0.388462809030074     
  0.319251602150710      -3.180958656805007E-002 -9.082267830141122E-002
  0.548516528690475      -0.402114607375284      -0.232783595338398     
 -0.675865338236640       0.519541155086714      -0.738656280353806     
 -0.112924967267059        1.13007122851261       0.379317279601625     
 -7.045784566551745E-002 -0.230197463046470      -0.544412707225136     
  0.359931478403702      -9.735605277212475E-002  0.370569479091027     
 -0.574922683998340       0.162844576437924       2.752911461582841E-002
 -0.165754007133621      -0.709776924858022      -0.668078438826233     
  0.261483640827127      -0.391314615060842      -5.891570285012445E-002
 -6.754796796272208E-002 -1.014253687452886E-002  0.702671148253532     
  0.760556113154386      -0.301055684712293       5.852100401192313E-002
  0.106510215522568      -0.378604419708214       0.402715738334034     
  5.157476301848922E-002  0.268382301337766       0.162593412138648     
 -0.180215541657737      -0.501011927255155       0.638536277651576     
 -0.184472642597538      -0.620961833220185      -7.382575612312212E-002
  0.374327201888456      -0.376569255348844       0.938128950866548     
 -0.420954892861385       0.177949040716165      -0.564957135910907     
  0.711448601789718      -0.316725423526939       6.795063752930264E-002
  7.097082946591360E-002  0.161891608164386       0.991504576486054     
  0.481606727678315       0.299664817751045       0.121019127338653     
 -0.220830052323215       0.405400485948901       0.332341810584320     
 -0.140262821251231      -6.402675367613395E-002 -0.194768475295675     
  7.877080491849944E-002  0.395946956764492      -0.415873210956275     
 -0.299574235241332       0.137680645857972      -5.453376938603756E-002
 -4.901284715921363E-002 -0.820224231777676      -0.265564603756218     
 -0.293693775385188       8.307668932790446E-002  0.109236989101423     
 -9.807280396801998E-002 -7.889105960270300E-002 -0.390179365807703     
 -0.258964732382155       0.199284271850531      -0.603686094298960     
 -0.666984817884253       0.161123970718393       8.672063535169731E-002
  7.867242719692491E-002 -0.373237893631414       0.121947271775509     
 -0.553733318590987       0.185836778319719      -0.428576890527950     
 -0.145335475920296       0.240702001843726      -0.257601544472025     
 -0.133475819458376       0.204046250476198      -5.241746050266941E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8192901252598       -13.1504813693464       -5.38902410289788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.13129337281866       -3.74319888794175        8.35321754884111     
**************************************************
     Configuration num.    648
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.197024328881825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06373159395888       0.424945068839392      -5.022409728717990E-002
  5.299019856719674E-002   8.21778053217291       5.082033360501346E-002
 -3.643978070845418E-002 -4.165758719825048E-002   7.75250896087345     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.23428553785698        2.26317654873847        6.84440696600278     
   3.18807636742129        2.01016459784150        6.95989528801937     
   7.24202981158132        6.28104015281479        6.86494214878523     
   6.78439458960783        1.70403576275509        3.03993551497858     
   3.16819180264718        6.26261662280706        7.06050923175133     
   2.61968550962871        1.57094955686449        3.01616731906508     
   6.66982392589850        5.87543395806340        3.03661122447500     
   2.78208641715840        5.54873710070100        3.19544698393146     
  0.930172165432909        3.84006728578278        1.13569779321565     
   5.03221091042610        3.97355312882169        1.08862326059201     
  0.920242068342962        7.78598746725074        1.19101095012484     
   5.03717217177077        8.13191432199934        1.18019403253370     
  0.951205831187672        3.74363460603770        4.98811013026050     
   5.04259467813587        3.94302489197650        5.04104375344854     
   1.05065108427931        7.86631170505028        5.09040618226321     
   5.00665226262042        8.16351717817689        5.04868848219657     
   1.24962738807619        3.32770181853687        6.92794283044495     
  0.469719118941614        1.43876333780707        1.40932304794307     
   7.15506513857562        4.59583199384828       0.720722803137496     
   4.53715682004813        4.14968991610537        6.97620092183652     
   5.41244062670019        2.09889112364007       0.736588556466717     
   2.82063444491332        3.50001325742380        1.49161678907017     
  0.490302436293163        7.99560618395080        6.98008778282204     
   1.38220990340053        5.93747664208804       0.965017531729492     
   6.82546347900882        7.82082304906995        1.47249164779873     
   5.26978941911079        7.59167493207231        6.92531091088168     
   4.53821513359328        5.89244103218905        1.51056941768919     
   3.08045676816315        8.34564055189747       0.799690496038701     
  0.650125413290349        4.16534485291531        3.17064649699283     
  0.571894147955316        1.46441025388154        4.78899551233761     
   7.16069504189888        4.44489601913020        5.27960564197904     
   5.45352276448228        3.82336335165933        3.06571641567440     
   5.42109111582425        2.05072954209322        5.25927142575619     
   2.85311209699798        3.38047596386264        4.70150390745558     
   1.51131219200901        7.64973922159021        3.17235715892304     
   1.48483864315595        6.00188024093715        5.35621899907296     
   6.88915347771908        7.85114294873785        4.58805702969921     
   4.69273811262019       0.329082587557315        3.07121333265632     
   4.69848518851265        5.75304471988785        4.73604639994990     
   3.07133934566142       0.174420549632036        5.33907063493278     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.686282186274     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.951908908147512E-002 -0.155265209569538       0.427412509699815     
  0.299793636125508       0.137131525684285      -0.273296814583140     
  4.683522546338395E-002  0.515551706180271      -0.284863669619973     
 -4.953814501382690E-002  3.883369347793044E-002  0.133236194122770     
  0.252132378677711      -0.424665313527876      -0.188082305285487     
  0.171960094804803       2.052695698673226E-002  0.313178926468877     
  4.529916241998663E-003  0.711550724231993       0.335603508817047     
  0.292552802651972       0.253557581239679      -0.351030519458979     
  0.886405670981096      -0.208948064401428       0.100414628062286     
 -0.443970163983003       0.374556678185636       0.571921609543557     
  0.322160968944785       0.448788327109000       0.435797943123979     
  -1.27158321556953      -0.209652116309665      -0.575312981222226     
  0.654870630794691      -0.419109849507492        1.01102153519372     
 -0.355433159022162      -0.379769801427207      -0.220989053694512     
 -0.238348357968287      -0.667925380713232      -0.276282435392181     
  0.368336641639465      -0.480464990670963      -0.294706377923144     
 -0.630336112225077       0.202023391247736       0.386517455498718     
  0.282568796334363       0.611120631558613       0.194802658237104     
 -0.281012812027703      -0.379108158996113       0.231791778872795     
  3.686963502415120E-002  0.226384943844882      -0.132418607666487     
 -0.175519041085379      -0.136999205831996       0.214535263687210     
 -0.283640801500575      -0.329303854341138       7.478089558840021E-003
  7.841536726829927E-002 -0.194751577706895       0.403806172107259     
 -0.321046264117870       1.347278016690444E-003 -0.419633453751165     
   1.16674606853946      -0.358375752545487       0.213402291365413     
 -8.567146816158301E-002  0.290364590164923       0.459929384898868     
  0.506322972808864      -0.233412265332101      -0.267333235024343     
  0.559597310325043       0.357274785686517       8.406732485609174E-002
  0.117659185446918      -0.182370211973089       -1.25251832195008     
 -0.191445608294889       0.909790675125907      -0.524644178374326     
 -0.274774055830222       6.985069461817527E-002  0.366884329984542     
 -1.786438099068164E-002 -0.846272512946090      -0.595237691178317     
 -6.235357127106875E-002  9.602713855461484E-002  0.354243958156081     
 -0.152531298196916       0.110484221933792      -0.298389192784374     
 -0.405829378705744      -6.066832647258039E-002 -0.654798401888377     
 -0.426116383602585      -0.464831314120662       0.206747312873448     
 -2.735650444389410E-002 -0.416064498542953       0.324954225888660     
 -0.212289256787717       0.107768752295767      -0.412336505862382     
 -0.280663236242973        1.00269244550508      -1.516008369147197E-002
  0.148977284307423       6.215092138079337E-002  0.228231290454981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0164015585294       -4.06837960645960       -5.37651444732573     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.528787024964959       -3.69664772269385        7.60260500984489     
**************************************************
     Configuration num.    649
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.197024328881825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06045454568639       0.431981734304942      -4.613630014466605E-002
  5.298453038293989E-002   8.21494465541250       4.809826227913289E-002
 -3.645149522534422E-002 -4.167097911497416E-002   7.75500120685815     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22851442047600        2.27237670820859        6.85167267416074     
   3.19563928623958        2.01147470977579        6.95376394685829     
   7.24523317799547        6.28253255990666        6.87059712797268     
   6.78642580148922        1.70936514954441        3.04214981648124     
   3.17097419992713        6.25928526705069        7.06115268839720     
   2.62132566733127        1.57667816490624        3.02570368693994     
   6.66999507774537        5.87874055923858        3.04471753216620     
   2.78073838155752        5.54244901282067        3.20125714317916     
  0.941585627838274        3.83441166439638        1.12707663332627     
   5.02513731367067        3.98909228523156        1.06937952162796     
  0.918142741852117        7.80017018953060        1.18813652191761     
   5.03642372546851        8.13296067136258        1.18674711333056     
  0.949198254450339        3.74716945144038        4.99139644997014     
   5.02924070046746        3.95050238180703        5.04600871747892     
   1.04860677453903        7.86182127450025        5.08161375694024     
   5.00518754840510        8.17722143440896        5.05973216051960     
   1.26604442921379        3.32304875249934        6.93804030934555     
  0.496497769428220        1.41107127976981        1.40690200588457     
   7.16781058227641        4.57843275805610       0.727045708219119     
   4.55001637979396        4.16977975875605        6.98364730638972     
   5.41463288483806        2.08775636118376       0.773961092601664     
   2.82220323978846        3.48214694254582        1.48747201067383     
  0.501151666258263        7.98225514811301        7.00362773188721     
   1.36034446627797        5.93921457084626       0.941058300625210     
   6.84075061387296        7.81549130216152        1.48386127252717     
   5.27169554847475        7.59043433518488        6.95762211330285     
   4.54779540307188        5.91974126249012        1.52534916306543     
   3.06462896997539        8.35835580760840       0.811782553303617     
  0.638396116980570        4.16732393587349        3.17470112841298     
  0.577972050817635        1.47553241423862        4.79435215259291     
   7.14716470925781        4.45407048285719        5.27384668831004     
   5.44627534260399        3.80525306594351        3.05431260848447     
   5.39603702462745        2.06069306150412        5.27684605634125     
   2.85185255490656        3.38737548515137        4.69784643578148     
   1.51049635875219        7.66056247293037        3.16067341106121     
   1.45921613862547        6.01854237833837        5.35906251526645     
   6.88520851269779        7.86057723418362        4.58807284547572     
   4.67040152535573       0.350388953186581        3.07425760350253     
   4.68801574027860        5.74930761657885        4.72357072504983     
   3.06406330242253       0.189835442668404        5.33438712518603     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.716588186850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.405223318491356E-002 -0.255130881394364       0.493047688828879     
  0.252702269893120       9.601916095061050E-003 -6.065925460425278E-002
  0.132838560608028       0.558316875283203      -8.883382298205955E-002
 -9.994682189561375E-002  6.692864541187463E-002  2.956055769572972E-002
  6.243298997386778E-002 -0.214368837543514      -2.904145363672048E-002
  0.167277911217747      -3.202913129478975E-002  0.148580210002344     
 -5.265225337497691E-002  0.634257975469674       0.215246147049394     
  0.218918134068666       0.368164496520416      -0.529645194431642     
  0.858258079812249      -0.122974135710695       0.212545502653085     
 -0.222254551023826       0.108026620763253        1.20205853406975     
  0.497497601012141      -0.136486109958123       0.414416096104191     
  -1.20038246848213      -0.189422664639367      -0.458153456515817     
  0.575949136565683      -0.484084509895744       0.977038590380242     
 -0.225814450486734      -0.494145355922723      -0.423283738619192     
 -0.335286079076573      -0.333648066850632      -0.116464816165111     
  0.324525024623881      -0.506087001706491      -0.378978710132133     
 -0.745757689235465       0.252264431224612       0.177498591793942     
 -1.998371675241795E-002   1.18716515949494       0.266563668813460     
 -0.422126863562446      -0.337578127168737       9.988445648237024E-002
 -3.180230376729583E-002  0.200531811745042      -0.335706007614396     
 -0.159803699789539       9.332706587140788E-002 -9.617381823192571E-002
 -0.236903026853213      -0.127889215999516       5.822242909886572E-003
 -4.913140150213412E-002 -4.826989619109264E-003 -7.251621419877616E-002
 -0.142823643905400      -0.101976607903828      -0.338346076948218     
  0.844126909215309      -0.277482186016113       0.222966619853798     
 -0.166302011726057       0.322632167497044       7.661697230633230E-002
  0.393270890554655      -0.404937520846987      -0.351707932625725     
  0.767141068198745       0.256098996615029      -7.337598537890594E-002
  0.278115443758778      -0.221708468885708       -1.23131460239052     
 -0.246011727190568       0.796115396221375      -0.458157528168461     
 -0.182725674721142       1.347305983315927E-002  0.456131706115123     
 -3.581808314409027E-002 -0.628717082670478      -0.466522485691720     
  2.806442439325567E-002  4.970367074660526E-002  0.402818040904070     
 -0.160589349011608       0.236646533248140      -0.198957078413588     
 -0.394654972355035      -0.231091773136502      -0.439434554035736     
 -0.244363022553905      -0.744970000233341       0.170976171379201     
 -8.045549201292534E-002 -0.370591551698161       0.407869297263393     
  4.562325888558106E-002 -5.668976611836780E-003 -0.212609211853149     
 -0.310225767630323        1.12210210967200       6.818211539898937E-002
  0.239668944782104      -6.034326693392880E-002  0.311631904989586     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0790506236501       -1.29972284007160       -5.62444701158224     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.909722093918430       -2.79514327284204        7.73973372331358     
**************************************************
     Configuration num.    650
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.197024328881825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05799823583828       0.439104556179095      -4.124771656077491E-002
  5.298159302747412E-002   8.21285140205938       4.582183958678120E-002
 -3.646225750944283E-002 -4.168328244884215E-002   7.75729086673741     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.22320301625133        2.28207820851045        6.86061379956220     
   3.20447216832852        2.01235370883674        6.94750352061645     
   7.24937660061409        6.28547704198898        6.87722788441401     
   6.78881010499301        1.71565351122165        3.04529559156983     
   3.17383804069157        6.25624555731157        7.06208513595256     
   2.62352142266520        1.58254551312073        3.03595062032503     
   6.67043158166583        5.88356824103238        3.05406499048564     
   2.78027306457613        5.53716417902347        3.20650486711039     
  0.956295008595780        3.82874872012086        1.12022701959161     
   5.01698541289269        4.00697141820926        1.05510768122553     
  0.917797406463242        7.81453406238186        1.18679598746084     
   5.03194985623289        8.13331274772664        1.19261297007606     
  0.949470458110309        3.74869405948201        4.99958453963734     
   5.01593730716548        3.95554707199866        5.04884209965727     
   1.04551690254164        7.85674801107766        5.07275618972899     
   5.00530031118546        8.18874974341258        5.06913953708865     
   1.27110917110974        3.32178945052750        6.94843001616161     
  0.521498787943028        1.39826484105514        1.40955357934732     
   7.17527644115399        4.55654317946875       0.735468803853499     
   4.56509337694579        4.19375801388662        6.98425539625795     
   5.41554535362102        2.07480374741134       0.809717087444864     
   2.82004542270431        3.46388885147770        1.48266629205364     
  0.513431631022182        7.96815870458930        7.02458391186144     
   1.33781166869534        5.93890088362428       0.915126784832555     
   6.86794096961317        7.80667957797741        1.49908560109606     
   5.27194293863034        7.59502044039005        6.99218741330180     
   4.56193174086919        5.94071477436064        1.53699793707858     
   3.00935509229230       0.164643735807206       0.778117694607317     
  0.629853179719133        4.16606866002056        3.15875141494563     
  0.579830288265827        1.50062431475724        4.79340292089790     
   7.13151465337558        4.46139567652558        5.27580788830714     
   5.43980489597837        3.77890639738058        3.03786702968035     
   5.37450035204714        2.07114666356203        5.30081752102699     
   2.84874027917953        3.39661096420966        4.69165910615880     
   1.50135334796708        7.66933208911855        3.14536271541902     
   1.42984912541080        6.02454310549552        5.36750891216918     
   6.88164232129860        7.86520771482279        4.59641081198110     
   4.64796421048762       0.370680448235084        3.07165361179347     
   4.67526850796851        5.76018303608951        4.71307897441153     
   3.06262690803625       0.204503156364859        5.33546441451133     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.754964598782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.119958407098479      -0.303580014833754       0.603744140189756     
  0.192466999549379      -4.665164035302539E-002  0.178422019939780     
  0.182425229463859       0.543987652216361       0.151450042912636     
 -0.113702452947850       8.409502059758800E-002 -0.116873788344842     
 -9.896045353356225E-002 -3.030597452096763E-002  9.297546261957837E-002
  0.108749675909984      -4.108372565567259E-002 -3.942120625352397E-002
 -5.639467773837761E-002  0.529933138365955       6.604153779880523E-002
  0.115447671674504       0.457207570318893      -0.699380714190782     
  0.615514139385753      -5.612101780217572E-002  0.285697548925807     
  3.095513823219112E-002 -0.226613043375152        1.66170393100354     
  0.609145607475616      -0.697224261414587       0.386684998592242     
 -0.865145251796479      -0.142618523064931      -0.304233553418649     
  0.355800566473920      -0.469078528370162       0.682075676127083     
 -0.104353968984516      -0.404329212975262      -0.598932107682273     
 -0.439489358357681       7.130834895247586E-002  2.243135794050133E-003
  0.281419725662057      -0.551137205293498      -0.436914730363452     
 -0.726269318381286       0.251340662457087      -3.114066103582288E-002
 -0.266318212631875        1.63403479697689       0.291185352835807     
 -0.485158001365577      -0.259871067348791      -4.254331270008199E-002
 -0.129755665293153       0.153482122238682      -0.479364992130185     
 -0.151075149358921       0.328048933820676      -0.414050942053150     
 -8.149458801183433E-002  6.542718817770800E-002 -1.230073232874575E-004
 -0.144764883960313       0.223777661628429      -0.538003143913503     
  7.802779691207866E-002 -0.129778069375559      -0.263121088494531     
  0.339151233339279      -0.160517513158341       0.201955860343614     
 -0.211594673968426       0.320175393163855      -0.298237735795106     
  0.231009841013924      -0.526828563324605      -0.392446583095639     
  0.823697993845866       0.115757227358487      -0.216791185930563     
  0.429857443792310      -0.256555525290668      -0.851649175603662     
 -0.227160389711792       0.448053292233187      -0.345613718747112     
 -3.775724026224474E-002 -3.716891203909957E-002  0.450866002336737     
 -8.790736802569896E-002 -0.331678359379669      -0.206908614001076     
  7.409334350357290E-002 -7.279806828249474E-003  0.381804440782779     
 -0.125808492088151       0.349512127817175      -7.423444143093640E-002
 -0.329583827349131      -0.387462305419316      -0.130713115219715     
 -6.584480311484439E-002 -0.900865764468421       6.598487866005688E-002
 -0.119524823509179      -0.288770171733836       0.456857403717941     
  0.325445675805438      -0.145578435738489       4.958189603597361E-002
 -0.296947093996678       0.995312486741448       0.130992951757393     
  0.230401525529778      -0.183173914314761       0.340246702076735     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.19085209511796       -1.52169330947293       -6.63164876591822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.77951656292318       -1.40557749672384        7.59046626606857     
**************************************************
     Configuration num.    651
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.197024328881825E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05764242498925       0.446864516605194      -3.486831239855638E-002
  5.297906429574715E-002   8.21067055922999       4.333623638765175E-002
 -3.647169339943375E-002 -4.169406946243964E-002   7.75929833825045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21966093648090        2.29193486870441        6.87097075597233     
   3.21439915753712        2.01342512369233        6.94139885512711     
   7.25565494247930        6.28987432507054        6.88597398982545     
   6.79291111041116        1.72317728214411        3.04898134547831     
   3.17763318204652        6.25292869716735        7.06355387941373     
   2.62657053116238        1.58823532225499        3.04673358275930     
   6.67255492979007        5.89023737401468        3.06343628228203     
   2.78145818956673        5.53303298781316        3.21043944063531     
  0.973425566415113        3.82297893696590        1.11443382402905     
   5.01002672290875        4.02491085012177        1.04830465219417     
  0.919685416177721        7.82572312569715        1.18640236190462     
   5.02499139999245        8.13333231166875        1.19748930027774     
  0.951229331830510        3.74915555665701        5.01099734534872     
   5.00354460548717        3.96052219939152        5.05035463579138     
   1.04027832858804        7.85104739293781        5.06423339396892     
   5.00807646481041        8.19824235457793        5.07708186105016     
   1.26448104050740        3.32202100058793        6.95933436870162     
  0.544594684916679        1.40616085357435        1.41611393621487     
   7.17544699555806        4.53219848698268       0.744723816431477     
   4.57864341710223        4.22243390471123        6.97804410428204     
   5.41598929419896        2.06727654099688       0.839281583379453     
   2.81783681719585        3.44679050411822        1.47656719688808     
  0.523958725438608        7.95478234115113        7.03749668151623     
   1.31852790810567        5.93616825665247       0.883945556695287     
   6.89807568501518        7.79509760836335        1.51633720646465     
   5.27035308816392        7.60796623002796        7.02540573205103     
   4.57859735725341        5.95508331367492        1.54349673774867     
   3.02103746425477       0.189724310764103       0.788927136995595     
  0.627487412469152        4.16069042398551        3.12953936789375     
  0.578679459425333        1.53257499471139        4.78722171712746     
   7.11699241250312        4.46881476264580        5.28455492392421     
   5.43222522786472        3.75003192258030        3.01794988987618     
   5.35579904554161        2.08244524941988        5.33157707241217     
   2.84347905799914        3.41041728781672        4.68608996741559     
   1.48499228819761        7.67342698190395        3.12768223007814     
   1.40065484761331        6.01691653312121        5.37901817637765     
   6.88052935019030        7.86309064459265        4.61188060736135     
   4.63224428848015       0.388584356684050        3.06893912121531     
   4.65950298395074        5.78550888794628        4.70590158953797     
   3.06666997615693       0.215888298194442        5.34227807721941     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.791075901951     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.162375335946470      -0.286868821064972       0.743700765514293     
  0.120617517978778      -3.615778430164780E-002  0.422255794490217     
  0.179264916760642       0.483793886418300       0.378437119401459     
 -9.849094852682166E-002  9.784254023858950E-002 -0.277796231078192     
 -0.218380706704283       0.123523228607753       0.137515159729983     
  2.119660529282100E-002 -1.450714812132305E-002 -0.225102419418673     
 -1.755646580572087E-002  0.396001243545721      -6.996840830813214E-002
  6.239935946078239E-003  0.509147808623246      -0.825470246560707     
  0.174376649692524      -3.282775106270963E-002  0.330622014409118     
  0.251485702654085      -0.532341088060053        1.83994044931928     
  0.626466475105025      -0.979997360826630       0.321715384287974     
 -0.457252987587384      -6.225794993723963E-002 -0.143945380525035     
  7.152913648172569E-002 -0.393361159913184       0.308948675692241     
 -5.964901618683140E-003 -0.166109923064454      -0.722304680972391     
 -0.497428585739490       0.346650009350907       9.429257183075800E-002
  0.231672685262541      -0.619620147612583      -0.447916751548128     
 -0.587601179228285       0.202753369571680      -0.239708383593721     
 -0.407518471351376        1.68597883207573       0.264427070016170     
 -0.415276258020953      -0.152459970946978      -0.155152692717315     
 -0.213627001169228       7.531868092726436E-002 -0.482298286354467     
 -0.138893424546853       0.476497832744533      -0.677222599140303     
  0.138353085976982       0.222717189340354       3.057261369603978E-003
 -0.189791451192089       0.445711380411303      -0.858799571913355     
  0.276139994300061      -7.809391436704149E-002 -0.162930773741856     
 -0.136187286775131      -2.554301374921029E-002  0.166203063080257     
 -0.193764366944507       0.274950577467565      -0.621244179939074     
  5.881537405057961E-002 -0.588645290892963      -0.377468964744497     
  0.723640108033483      -2.961317005588950E-002 -0.292132094542904     
  0.517356551049323      -0.243956808953091      -0.330906588191905     
 -0.166415790528257       2.603316681616475E-002 -0.232147573178715     
  0.107103540529460      -8.175351875288731E-002  0.360035885026541     
 -0.152657624190373      -1.693610961289804E-002  0.150710513673804     
  8.768253228391029E-002 -5.370515008031481E-002  0.277664096646603     
 -4.717902557804702E-002  0.400822332486306       3.274104187684936E-002
 -0.217352530311204      -0.489144109612421       0.195019215154972     
  7.172856193089019E-002 -0.864148919985184      -8.729004726817463E-002
 -0.144083181672580      -0.171089101629111       0.461616345583270     
  0.549571296619152      -0.269841490701494       0.280530400051444     
 -0.230286564808704       0.676015669634257       0.163995015535397     
  0.138322768350152      -0.273053660427038       0.299192689555375     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.95777186644953       -5.11367571672655       -7.92967644783848     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.13877478671239       2.035613061444265E-002   7.08029972758898     
**************************************************
     Configuration num.    652
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.200545613818586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12668636316471       0.408287365566851      -1.150953895200508E-002
  5.261209248156614E-002   8.13582678536027       1.808792415009813E-002
 -3.651753083842064E-002 -4.174647035159951E-002   7.76905018452354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31978705958761        2.62209968652400        7.05488640599447     
   3.41798692369108        2.25267906248886        7.01015175560536     
   7.40204596518151        6.52461023694678        7.07755609768870     
   6.92263163238415        2.02259635455816        3.16232030547105     
   3.29804147266990        6.43569882726393        7.08788048803101     
   2.79147213348920        1.91982524729237        3.17050404322972     
   6.91621079535123        6.07069011069283        3.13381754297504     
   2.88583511217671        5.88694035361977        3.20910691304870     
   1.05734635839771        3.91753849614046        1.22241770672234     
   5.17933819230388        4.18532040309619        1.27962494146691     
   1.04869842188772        8.10006652958897        1.22628879262362     
   5.15077692830079        8.17715798389407        1.19958711812560     
   1.05806295850851        4.02545926625241        5.15116539794675     
   5.14177831480841        4.17663883392298        5.10655693614059     
   1.04849106595226        8.01217170860034        5.15702692186413     
   5.12049983029344        8.16094793763559        5.11713255660112     
   1.27363003765867        3.51007214359660        7.03880924459382     
  0.589248225787796        1.81342019112988        1.56344873557174     
   7.32134069534077        4.76233774733105       0.938817456758897     
   4.67843652057182        4.45639015475056        7.02947716685879     
   5.53406261201213        2.27138187363512       0.829716690948466     
   2.92921611727273        3.62939252491520        1.48908612101252     
  0.572590268331985       0.191615689727535        7.08281118892591     
   1.40262340952550        6.28155377953658       0.878402148000970     
   7.06162695649323        7.96644632842767        1.60123008959163     
   5.28972137088614        7.78856818494008        7.06041578082186     
   4.69753325682229        6.05924372234306        1.42622195397783     
   3.15916590323666       0.301540509561750       0.897997892644980     
  0.758372474347386        4.40495381603770        3.22393914440822     
  0.653451874660831        1.82100139029931        4.67894314407789     
   7.23504882317777        4.59906527783482        5.53465074201143     
   5.47402210898491        3.98889417100260        3.14900720932928     
   5.48267349070767        2.33617470510278        5.41611522733530     
   2.98416969105020        3.73210962684854        4.86570141709540     
   1.47419334921921        7.70011500817934        3.14144269751542     
   1.36963488329210        6.14118575468788        5.51454622638769     
   6.96732627477078        7.93734394242612        4.86503616909534     
   4.83175697143503       0.548884890482720        3.13633791026840     
   4.72443625447827        6.01878655784123        4.75441460236799     
   3.20243836631792       0.270629214278869        5.47261191769831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.546879394489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.237438489749702E-002 -0.794094192203969      -0.324194523938409     
 -0.157122221401550      -0.179618245820122       0.295644434491338     
  0.231090373642343       0.355554128201007      -2.309164801731577E-002
 -0.185384373711817      -0.895981110732084       8.386887118454449E-002
 -0.781533412825120      -0.624580058752284       4.193304989678635E-002
 -0.104364361626460      -0.878129276442801       5.535998165662021E-002
 -9.817162934792587E-002  0.935091364182407       0.361462027755206     
  0.121003300076246      -0.161614692389476      -0.488183921772588     
  0.133781028906273       0.741824000350642       0.193815832391126     
 -0.955526931444634       0.118348967032562       -1.98690741115649     
  0.296976500187165      -0.431362000449038       0.187894573832443     
 -0.334675406331278       0.856717678011851        1.04162180548808     
 -0.156455944229215      -0.416715157724853       0.193106912806646     
 -0.468579852048935       0.516420442412924       0.349676420839875     
 -6.913689696288609E-002  0.676983409948237      -0.474271801219243     
 -0.172257126713873       0.374763227964511      -0.402025592286432     
  0.278688934034137       4.288723980806235E-002  0.264110638263626     
  0.211534046458454       0.489711924159517       0.231722448438451     
 -0.271886808493671      -0.428238220140353      -1.646941971691330E-002
  0.380818400512466      -0.639917100243703       0.536085741527733     
 -0.207317485400707       0.602103677125905       0.398323495100550     
  0.158206854178328       2.626654685924792E-002  0.382135996619604     
 -0.234177160284997       8.806411820250462E-002 -0.671738241072919     
  0.122430299368330       -1.12176068610798      -0.131114137788715     
 -0.375525010341254      -0.247900241845654      -0.199369850529942     
  0.848760784657436       9.274960822470107E-002 -0.141832707036582     
  0.344456714120777      -0.115113999386766        1.06748215148520     
  0.410579337612077       0.762052748962495      -4.155806200264657E-002
  0.578494054079570      -0.197432869138303      -0.360638123328414     
  0.336668543617661      -0.596849345237605       0.334386392271495     
  0.337188198497605       0.400677740112099      -0.509625178690779     
  0.368368313523193      -0.339991199155725       0.255354536389701     
 -8.604623972576275E-002 -0.514756646104559       6.030102113843449E-002
 -0.420083535405287      -0.249618740933240      -0.518153466951706     
 -0.167335044972134       0.781632123565686       0.842386681224449     
 -6.687604501368249E-002  3.824340449482269E-003 -0.235340592386965     
  0.792150152039398      -0.206575965982876      -0.396524777586789     
 -0.182945137086063      -1.718977780052790E-002  0.192591792557124     
  0.184957435276111       0.461052556153144      -0.129759262711041     
 -0.563926775468792       0.621368990853610      -0.354731523510927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.88213916667708       -6.70177310433067       -7.96130974395606     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.23644190750405        2.41132376268281        6.75151034509849     
**************************************************
     Configuration num.    653
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.200545613818586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12828938800980       0.412561200847282      -1.017597177821018E-002
  5.259198689187222E-002   8.13679220005048       2.373752405663844E-002
 -3.652894551372134E-002 -4.175951949246785E-002   7.77147863965783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31472480834156        2.63736643389428        7.06033727747816     
   3.42530715506098        2.25010814378414        7.00410986753305     
   7.40684255935293        6.52814726272419        7.07793005140488     
   6.91930072933865        2.02266143043792        3.17090303667082     
   3.29676314988552        6.43745237086211        7.10204394470087     
   2.79772929457755        1.91666691259989        3.17750320355794     
   6.91023210483974        6.07336214416044        3.13648849225011     
   2.88359193369077        5.88966238861245        3.21273366378351     
   1.05864234254402        3.91551242333032        1.23128692884956     
   5.17672451181941        4.18762364963084        1.28787961120472     
   1.05389897687497        8.10981717231076        1.22333575286484     
   5.15693173205241        8.19081132248887        1.21579200573553     
   1.06216061613085        4.03752937733570        5.16089566532381     
   5.14242870842281        4.18807055894615        5.11881133016344     
   1.04792185670968        8.02216260437231        5.16059221053411     
   5.11435284204883        8.17870414012734        5.13034773822038     
   1.26487135170766        3.51409690413161        7.06487927663108     
  0.618874214691315        1.82428899881774        1.59335927816638     
   7.35819414251103        4.76083504583235       0.929228717277958     
   4.66655899692398        4.44899017911370        7.05545890177071     
   5.52685621190532        2.29720820507509       0.810500594220334     
   2.91301497001060        3.63355622875469        1.51723596191503     
  0.561957237387290       0.194455494889087        7.05238110718469     
   1.40511937258656        6.28044113165097       0.883739738520610     
   7.06348346467213        7.94825015376151        1.59601722900929     
   5.29249002904476        7.79815111798594        7.06053253153090     
   4.71276843287037        6.08213305235818        1.43522839341906     
   3.16265492395668       0.290337228560228       0.903651814070614     
  0.770760503713546        4.42708715478455        3.21920427769608     
  0.651236997449162        1.82303122035133        4.66432752242305     
   7.24839639327604        4.60182090014955        5.54625045631497     
   5.46792398179183        3.99922412377194        3.15519747807885     
   5.48691655761610        2.33401492512442        5.42721910459624     
   2.99557315696205        3.73510958011419        4.87984280374844     
   1.48189447136665        7.73295004486531        3.15963860913947     
   1.37025703994687        6.15680651922035        5.53558555040999     
   6.95215861045016        7.93755905759400        4.87656030631685     
   4.81686662665133       0.559108993487996        3.14985594001857     
   4.70720232150431        6.04465119152198        4.75532625338999     
   3.20388156161706       0.259237248206631        5.48095438947930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.573294187619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.371894094456530E-002 -0.822021680299098      -0.316909535771873     
 -0.289478085326527      -0.138221173445654       0.421502917532877     
  0.221050108030613       0.454834855487478       5.741913280100156E-002
 -4.769001480691378E-002 -0.854540620144098       0.106445490799731     
 -0.724959415281465      -0.560116829563477       8.896631595848579E-003
 -0.264845344109152      -0.799517780907549       1.407495664041020E-002
 -4.003730715681616E-002  0.955189527393493       0.350531932816949     
  6.323309515415393E-002 -5.687401098745234E-002 -0.515189379328902     
  0.274628188369351       0.756310014488178       0.257579551698410     
  -1.02090945741485       0.366494482531015       -2.02893233435987     
  0.315275945787131      -0.487069489226232       0.237784120371684     
 -0.445017205726941       0.668955404169584       0.751600179979388     
 -4.753523697110257E-002 -0.481753921014177       0.199084790070612     
 -0.543648680010691       0.557247779969982       0.314298103241882     
 -5.758207295475291E-002  0.665572105176167      -0.533680177884237     
 -0.120614233331504       0.206447321513526      -0.384630772752621     
  0.434748087501036      -1.074189696614890E-002 -5.931268703805662E-002
  6.513859593831841E-003  0.277229717257936       5.069725317220659E-002
 -0.779112025378393      -0.367952484764548       6.648261666624307E-002
  0.462054044055843      -0.548213720412430       0.367296009532260     
 -0.166172216375656       0.338809059497961       0.588539932257763     
  0.460622543086920       4.523126045012822E-002  0.296588519185166     
 -0.193161716472354       0.159481304243713      -0.240675425919502     
  0.102921122276108      -0.865260381631540      -9.820458008262069E-002
 -0.350581329321955      -1.530930840606116E-002 -0.116064880581718     
  0.807331100943764       0.118721207361679       0.100900363628095     
  0.368304113369421      -0.348503078995699        1.06337673281764     
  0.405154993503904       0.846763611216970      -5.864414979235955E-002
  0.470290296140083      -0.193781254798726      -0.137446777227509     
  0.291156622167816      -0.517576391184455       0.436934031450563     
  0.155971306477034       0.417454368328781      -0.595022758870541     
  0.444689577373053      -0.393686177760545       0.306988086553724     
 -0.123616145009179      -0.321068062878220      -2.407014263643417E-002
 -0.522771650798095      -0.217952181724386      -0.463933205797609     
 -0.150000585737025       0.559873260008191       0.713658832752343     
 -7.881580206907746E-002 -0.120709308184149      -0.321602133145176     
  0.914865022694498      -0.197878969030697      -0.534568706761469     
  9.807979660160440E-003  9.766842652982210E-003  4.058848537147618E-002
  0.342402887157057       9.982313108397831E-002 -1.040993009126778E-002
 -0.658328720467016       0.790062906648198      -0.315239492909672     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.30491237528931       -7.15506529036262       -8.71775529271126     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.07015375427592        1.96127419513049        6.54225018570687     
**************************************************
     Configuration num.    654
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.200545613818586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12983680030180       0.416744129152004      -9.734191776732204E-003
  5.257049325276604E-002   8.13743096808924       2.923115832290252E-002
 -3.653717709387094E-002 -4.176892975128618E-002   7.77322989604919     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31010194731538        2.65044524704151        7.06358779899149     
   3.43224855878183        2.24708615199972        6.99807496860088     
   7.41165438636251        6.53287315148906        7.07771242279855     
   6.91593332332941        2.02131670293833        3.17927497496638     
   3.29441462461077        6.43810616535543        7.11543684674448     
   2.80421765504846        1.91198224629530        3.18421602378536     
   6.90451921657336        6.07739153318203        3.13861118645280     
   2.88154438580009        5.89221024782278        3.21497773271098     
   1.06166765973292        3.91699641002181        1.24077707070163     
   5.16897252049895        4.19100821009146        1.28683598865035     
   1.06019549135485        8.11722475181291        1.22025408712742     
   5.16029865114678        8.20574241412404        1.23429137834882     
   1.06584954456351        4.04639745969258        5.17040526016693     
   5.14042311838490        4.20142023393345        5.13273141365996     
   1.04681869848545        8.03490620717754        5.16186660086619     
   5.10754098616966        8.19601798106251        5.14164411548970     
   1.26299051708852        3.51695920624825        7.08950977808318     
  0.648706645035834        1.83932594749724        1.62415022100330     
   7.38088547645891        4.75435425065638       0.919259788967279     
   4.66216454335754        4.43306581206114        7.08647739899739     
   5.51564035769036        2.32923899195407       0.798523115822320     
   2.90587578423008        3.63786254181612        1.55122134893946     
  0.548785817459410       0.200795140817145        7.01919817356610     
   1.40789476220120        6.26823043063488       0.886702844667069     
   7.05826487277393        7.93005622607537        1.58695848994219     
   5.30591220946934        7.80952451546602        7.06105125823999     
   4.73426721147648        6.10132971611318        1.46093751392251     
   3.17395181327977       0.290255359911019       0.908543583566003     
  0.788877971532063        4.44910373958233        3.21359578586900     
  0.652903859524188        1.81613707629602        4.65553034661041     
   7.26385211360082        4.61083856454201        5.55002825619143     
   5.46600118254526        4.00378872180315        3.16686691204380     
   5.48949743359647        2.32590994016233        5.43827673263692     
   3.00011634787828        3.73504472937155        4.88633304434279     
   1.48876884868454        7.77550051245058        3.18695753880363     
   1.36971063828751        6.17042446414843        5.55105836080853     
   6.95174763376275        7.93602999200111        4.87945782049028     
   4.80091728252712       0.568823525821303        3.16298708288932     
   4.69265858285141        6.07073675676719        4.75565135269945     
   3.19471758321363       0.257940911765725        5.48411781015092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.669098788785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.192661093598988      -0.805671572621775      -0.292457299277104     
 -0.419806692017040      -0.124053337326615       0.525290268231725     
  0.230066004642823       0.507359087365521       9.182152993930338E-002
  9.051996251684996E-002 -0.775084609815147       0.139046058976449     
 -0.613280995581054      -0.475896202211041      -4.157521932425454E-002
 -0.434028586063096      -0.687000917698146       3.450674736276056E-003
  9.103357779762476E-004  0.888232465534901       0.341059018224923     
 -6.634328410178725E-003  2.825370756337210E-002 -0.495997840315138     
  0.382129473523022       0.738633563131331       0.316566416983332     
 -0.982068536265845       0.554101276131354       -1.70756893180791     
  0.298993218949023      -0.463609761987194       0.325045979927469     
 -0.480503132076660       0.471803172066798       0.463130712280776     
  5.899317153675191E-002 -0.510096944756072       0.159214836593874     
 -0.551466201016176       0.467321834079028       0.207357685128611     
 -4.357936488135295E-002  0.578883738671802      -0.581477447857615     
  4.248819035767142E-002  5.007206030823837E-002 -0.373102160066841     
  0.536121874593494      -6.067479608893329E-002 -0.345724708460898     
 -0.175210575016496      -1.233676170145147E-002 -0.167358235752799     
  -1.10070078178266      -0.289611926600338       0.129201026818200     
  0.442985687758553      -0.305284977117867       0.115556449965493     
 -7.845539253187009E-002 -1.641153868377777E-002  0.705954311913300     
  0.656069405175350       0.121401909181993       0.156926948570071     
 -0.133967442994560       0.184581741722682       0.276230021371318     
  9.791285822001554E-002 -0.496386354192612      -3.988101035493656E-002
 -0.243527627851092       0.218343810341988      -2.440768372540357E-002
  0.632533467136142       0.113298508107075       0.290189933600699     
  0.288310565926522      -0.492489763106724       0.907288035703022     
  0.301871158880011       0.825138154052276      -0.104148439355389     
  0.309884234863137      -0.183139615376824       5.661651294413142E-002
  0.180508899290427      -0.304143061595272       0.520252318359813     
 -2.482118643574660E-002  0.374463073577068      -0.617314146443530     
  0.482030384429254      -0.402721207459952       0.220734107339776     
 -0.158292878912161      -8.021292414745725E-002 -9.854852182495077E-002
 -0.539907285280154      -0.151543408023913      -0.351236131633767     
 -9.839027783304106E-002  0.234399594535964       0.395410332898390     
 -2.463250424336564E-002 -0.224005137106741      -0.342442527103565     
  0.756457860703052      -0.153613347581502      -0.616334200548628     
  0.225420101915097      -2.263439774496845E-003 -8.747015736584253E-002
  0.454329637877770      -0.196134102707439       0.151285153286929     
 -0.554220966480369       0.843553222237812      -0.219626895416946     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.57029844986768       -8.23325418379214       -10.0846218058438     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.04492992743517        1.58938644969911        6.08219838713898     
**************************************************
     Configuration num.    655
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.200545613818586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14764170362548       0.430240423751039       2.888327938880796E-002
  5.215079338914076E-002   8.13122866666520       0.110577291801444     
 -3.639136574548253E-002 -4.160223969877518E-002   7.74220874929780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28624935454638        2.68445915738913        7.10434786154704     
   3.40686337450601        2.22517011508701        7.01251457413096     
   7.49251856127813        6.61515046599811        7.09585112812530     
   6.92330431460607        1.93815356005298        3.24744334139891     
   3.23685752543975        6.39098273946492        7.21893530305969     
   2.79097476376369        1.84106338441433        3.23587939879909     
   6.84791728446531        6.12476188654524        3.26654446956227     
   2.88653415437463        5.89872718416689        3.26257328778767     
   1.11200288877625        4.06388983696904        1.31292220817301     
   5.09196217356346        4.22020250708045        1.39421317778879     
   1.10058227286556        8.16715831678352        1.32685973632889     
   5.17334535608339        8.37837898022444        1.34042498244553     
   1.09689107411214        4.00590205813294        5.16239587900003     
   5.07478530141811        4.25576336020990        5.13706378684980     
   1.04306570212649        8.14772754933879        5.25067045194775     
   5.18409671076283        8.23092017207574        5.22201524519708     
   1.35698744756076        3.69955901207729        7.10193367400922     
  0.620034409348940        1.91395319812012        1.58911218496260     
   7.42973157218987        4.80350334457070       0.956934104594982     
   4.74839870580824        4.50030506632031        7.18158366363528     
   5.42671207839018        2.39758343961952       0.994573840093073     
   2.96655386456789        3.94484711005840        1.63351748737628     
  0.527767305253383       0.177498432564428        7.01899636578725     
   1.40694282511112        6.30381028594503       0.999823875190609     
   7.04914736661194        8.09618103546277        1.79912495240953     
   5.33987953956081        7.90600780365259        7.17078260880339     
   4.69708976375295        6.16361756123547        1.63606546760168     
   3.20082665261399       0.542073386723176       0.920148849368165     
  0.795256277155810        4.45025079598898        3.25155533301841     
  0.570856380723029        1.86772728020425        4.87981229647120     
   7.40002340197649        4.81136690286958        5.55651790791761     
   5.57841286850566        4.05040116131620        3.26862206062199     
   5.48724836756368        2.38305839910447        5.54099525634257     
   2.99723105717244        3.69728630292642        4.79416091705938     
   1.54204231338081        7.93717953791253        3.27315955560793     
   1.50705464705005        6.34624883774610        5.52698820123627     
   7.09847157277588        8.07552423641909        4.93994318678571     
   4.76292091638867       0.542736725445077        3.19112292700995     
   4.71557763652161        6.17496778320116        4.85539988176843     
   3.24954815409541       0.524879194329361        5.34047453328211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.728619715468     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.574941493216289       0.265195857874129       0.288720331080183     
 -0.201738459773622       0.784415762570912       0.313608678148430     
 -0.203702636038300      -0.253752823685772       0.689763854390459     
  0.391180324245631       0.390628956371856      -0.155261824210647     
  0.578513482836488      -5.327405387856073E-002 -0.142731622897623     
 -6.836183348097533E-002  0.440296657878931      -0.548193145802190     
  0.607004552067565       0.396654505164382      -0.312352262906335     
 -0.221191541001766       0.348563042081490      -4.430285564205826E-002
 -0.393677958930070       4.576049273945100E-002 -0.256759920096887     
 -0.451235609080268        1.14623064737684       -1.12480175181714     
 -0.358775008808204       0.260257029137972       0.184746258829274     
 -0.356160631716622      -0.480235073219823       0.436799958043125     
 -0.107990324494010       0.140803360004516       9.432620378878513E-002
 -4.129810883399926E-002  5.772048597198807E-002   1.22417081183503     
  0.426336448834162       7.423084582382012E-003 -0.495118455715186     
 -0.794035546738453       0.483351211696536       3.564899167691746E-002
  0.404389170138953      -0.334520568247898      -0.342852333865831     
  9.264681569552910E-002 -0.280944257200150      -1.330975174300599E-002
  -1.04878529751916      -2.553084736770187E-004  0.161941747093127     
 -6.003576882691927E-002 -0.249687303495663      -0.777305443983061     
  0.412908241498356      -0.463248191978877       1.762155438988365E-002
  0.424017446555674      -0.662936815466428       0.333009529092350     
  3.842392133216636E-002  0.564905415164839       0.639708137918892     
  0.253202331416353      -0.134871830759190       3.030468485346011E-002
 -0.147244714581517      -5.995944331604059E-002 -0.337375155997084     
  0.305910984054322      -4.196699930350625E-002 -0.131330561135891     
  0.447091091862714      -0.274397824441331       0.418843125447499     
 -4.355312497560139E-002 -0.200328324537640      -0.151584278751903     
  3.871987945155356E-002  0.158000179509482       0.201276553625501     
  0.135854623833474       0.231556353723258      -0.274490885870198     
 -0.678801760971145      -0.111572053084461      -0.281579755226867     
  0.148998670805700      -0.397558443834586       1.430109529969491E-002
  6.358463091428077E-002  0.109149167332622      -0.407437126132827     
 -0.166570467973547       0.250148555193561       0.235194275012465     
 -0.325070435878341      -5.872919352090338E-002  0.146102101659328     
  1.037540554753400E-002 -0.956471202358858       8.313952021484754E-002
 -0.447316257488536      -0.472373504931857      -0.376498402368082     
  0.797991195703767       8.657609123724871E-002 -4.289355142896562E-002
  0.390125203708478      -0.663325709819027       7.295283648873423E-002
 -0.400580534748011      -7.519249073976057E-002  0.566848572615560     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.73979543877283      -0.441583590746802       -2.37414886358794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.66453145235487       -4.88389520298535      -0.775806388273636     
**************************************************
     Configuration num.    656
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.200545613818586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14962258159959       0.432818189747010       2.915164440914298E-002
  5.213029381176364E-002   8.13065667900489       0.114177006544193     
 -3.637920805107001E-002 -4.158834114600671E-002   7.73962221795652     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29077133247111        2.68542111039933        7.11133129840246     
   3.40001295044375        2.23132702694849        7.02248952443070     
   7.49525773824700        6.62071888827901        7.09724476251029     
   6.93096956974588        1.93917344853559        3.24298210871154     
   3.23992645430240        6.38923144854567        7.21734439708291     
   2.78722717085981        1.84179770740671        3.23222813329187     
   6.84739716633221        6.13084251836721        3.27283348876341     
   2.89042784463507        5.90142338326874        3.26689336830315     
   1.10245028729326        4.07486394902928        1.30136435816294     
   5.10073242854442        4.22930445470408        1.40110591500968     
   1.08954195472768        8.17858652203431        1.33416037677296     
   5.16981635733942        8.38007795510230        1.32904060099154     
   1.09107260857794        4.00372652660346        5.15395640757585     
   5.07539949905447        4.26336684169729        5.13772602525463     
   1.05238231808324        8.14423167876116        5.26229053646068     
   5.18532633097367        8.22972141450018        5.22103241105521     
   1.36302240606051        3.71744931200115        7.08001810184848     
  0.613505939888751        1.92150207396733        1.59696832707414     
   7.42937267009836        4.84371415278465       0.958563293672517     
   4.76023478801679        4.47260780812478        7.20290720468178     
   5.42262125686290        2.41761206073377       0.979100692827027     
   2.94922886981129        3.91917570358648        1.63380963694518     
  0.537012625806883       0.183292747423655        7.00976948376171     
   1.38465833960442        6.29719363908283        1.01067632416397     
   7.03462883229569        8.10241849369482        1.81137921602516     
   5.34084214480923        7.91336684799537        7.16857146167110     
   4.71129331776498        6.15611426787562        1.60875830730886     
   3.21587761938790       0.541698327585079       0.925378796623838     
  0.786358785567803        4.43867606851293        3.25727683936473     
  0.572829586006646        1.84729521034924        4.86912887441933     
   7.39720388731298        4.81713117778759        5.56726491609773     
   5.57084111839097        4.05955857100663        3.24781375496932     
   5.49624687894138        2.37941893680350        5.54259956488472     
   2.98411799523156        3.71362637406543        4.78758478671698     
   1.51900418555352        7.96982468328777        3.32012954409380     
   1.50187795943781        6.32642413346325        5.51826583182377     
   7.11342116363910        8.07951272380901        4.97865551971988     
   4.76469215827874       0.551038181556132        3.17283679041610     
   4.72560276328832        6.16288676142316        4.81596733742771     
   3.23526763126108       0.520550910094359        5.33639339165135     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.657784941031     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437615503557458       0.321731304872180       0.110032089460054     
 -0.114695463356515       0.807644711478332       0.194082487034596     
 -0.190131838878669      -0.218110286627019       0.637349573182989     
  0.305954389593438       0.362278386959753       1.505433345121480E-002
  0.466072149413339      -0.118880920685416      -9.232615529773090E-002
 -3.716432612919314E-002  0.540935210676194      -0.449873794420818     
  0.692580136865125       0.396934958286056      -0.359828210598822     
 -0.408789245581505       0.315334863702150      -0.148949966149532     
 -0.291812535678123       6.935230648961020E-002 -8.002741697846230E-002
 -0.554153245531941        1.06222118132093       -1.39760155798747     
 -0.289792367988613       1.914338992456669E-003  0.251344681589971     
 -0.224134046728668      -0.415257286217332       0.670238406747119     
 -0.164301497375220       0.200190853470379       0.128227332457981     
  6.992543602669279E-002 -0.309527731163867        1.11440549995422     
  0.388573589772223      -5.092022133594491E-002 -0.583316710994632     
 -0.768598954904660       0.611543142857423       3.222648707852747E-002
  0.357617743591389      -0.410218840418080      -7.649289972591482E-002
  9.174692076470670E-002 -0.244156507455505      -0.180142189174073     
  -1.01720499869805      -0.217093657247169       0.184627284326499     
 -0.229288996708115       5.211156446698155E-002  -1.10396848645262     
  0.524276598872478      -0.727410050219344       0.109754647645148     
  0.491661773845792      -0.506725203852825       0.302571773145560     
  7.705465960618021E-002  0.559101892411456       0.947399015885620     
  0.450445930090244       8.484108804390841E-002  4.811362475817099E-002
  2.961210876597530E-002 -2.524208906611331E-002 -0.397588634436963     
  0.231073907353681      -0.121106851348868      -0.192483210232339     
  0.231876250476342      -0.123953743061436       0.589485893870442     
 -0.345104576093300      -0.242470772195259      -0.201713569181249     
  2.324822626449994E-002  0.213631393752185       4.495611794145902E-002
  7.436035421112105E-002  0.549786798551692      -0.156501919613672     
 -0.747277126539913      -0.194310629249177      -0.364961221397168     
  0.219166198201286      -0.473229147698543       0.442323042938788     
 -3.887379937192331E-002  0.239162985583054      -0.473996776493962     
  6.932416837130093E-002  0.204554477426137       0.222063525993123     
 -0.217236379856839      -0.360570814127709      -0.440799380712334     
  0.137106795787343      -0.806049342242691       0.171959557459019     
 -0.680866879605156      -0.481677086714665      -0.587976007681431     
  0.804787312697446       1.691660589725589E-002  0.127248956145589     
  0.348225568172248      -0.451177233369035       0.331636366862345     
 -0.189031231530102      -0.119566579034398       0.617586690327365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.79524696469507       0.629015221815684       0.273101240685878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.07975314308566       -5.33949756429285      -0.101193265162205     
**************************************************
     Configuration num.    657
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.211363653380786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15084551879685       0.435012642883097       2.997941488967025E-002
  5.211274814066708E-002   8.13010576883033       0.117172855375986     
 -3.637094482958419E-002 -4.157889471513724E-002   7.73786422991851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29632525541354        2.68700778344508        7.11968145077616     
   3.39221709523155        2.23893756102613        7.03251604582248     
   7.49665923771550        6.62546872066907        7.10048962549501     
   6.93883147716915        1.93982144598958        3.23985276434701     
   3.24391318435169        6.38699696470880        7.21590259132932     
   2.78310836338178        1.84320839606908        3.22833969418968     
   6.84699243471932        6.13738440435395        3.27896244855685     
   2.89333077388246        5.90462417641083        3.27067014236942     
   1.09227351278491        4.08737958611898        1.28903868113055     
   5.10603183075238        4.24337730484809        1.40327506177610     
   1.02425783814291       5.875087032380297E-002   1.22420805139226     
   5.16481175597290        8.37895901280744        1.31974114837911     
   1.08513779335000        4.00215430220765        5.14538514558369     
   5.07626239455552        4.26848930649844        5.14368451876407     
   1.06350473105477        8.14199039672758        5.26915413959423     
   5.18190841000085        8.23072087853324        5.22113870400805     
   1.37374232203839        3.73119292838066        7.05632501171624     
  0.605159962418372        1.92459314556797        1.60143076997410     
   7.41169370322451        4.87992821740949       0.964484004872564     
   4.76719321521565        4.44577270343959        7.20840467608030     
   5.42389994643858        2.42449260064200       0.965003144981779     
   2.94006642861092        3.88271881939170        1.63731803049503     
  0.546061849039937       0.196226685265186        7.01570587892360     
   1.36939915210644        6.29099503033230        1.02023203946229     
   7.01788917708334        8.10653159859991        1.81640966904484     
   5.34520643597222        7.91711111437116        7.16334105973718     
   4.72953684457485        6.14882466532107        1.58922265612214     
   3.22841252842291       0.537787395643209       0.926904072439842     
  0.779423202327096        4.43177763698979        3.26116014180751     
  0.575932634053226        1.83435855052710        4.85707093502646     
   7.38421384717083        4.82059089873451        5.56978230760022     
   5.56726078789920        4.06044283695299        3.23517153071253     
   5.50417671488182        2.38183732338257        5.53796413565547     
   2.96839230449080        3.73215282389538        4.78448470581951     
   1.49405284042810        7.99581941873784        3.36122872968129     
   1.49929057425772        6.29470686477200        5.51068402770678     
   7.11776096692869        8.07669830097512        5.00861664501822     
   4.77880434403095       0.557868784576477        3.15405437596914     
   4.74114495469597        6.14142867768205        4.78268810003249     
   3.21732122437781       0.513099779371043        5.34229277873007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.627324586319     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243149763493094       0.344962488604231      -6.544139094103796E-002
 -4.153158117863643E-003  0.800042680640442       0.115619145331518     
 -0.191403148591671      -0.174578555380621       0.535621189750917     
  0.157422902570884       0.369268357897579       0.137472442565279     
  0.365423779114447      -0.149421595261142      -0.100588146915395     
  5.849246480748232E-002  0.617773914326353      -0.345566240295662     
  0.724190949688095       0.352921008978465      -0.375405794952434     
 -0.527165976327029       0.224550123690830      -0.167420657892255     
 -0.207801517589290       6.058090098199602E-002  8.656208626839867E-002
 -0.503320075044306       0.674810634727012       -1.55322030192071     
 -0.209096820530493      -0.250187060202984       0.281921062421643     
 -4.143706964505682E-002 -0.325101566213192       0.809305133325713     
 -0.296612759076318       0.291398648126731       0.141413212646871     
  0.222130451964935      -0.638292459191668       0.917654060071483     
  0.274820432292836      -0.200772579768141      -0.402100633985758     
 -0.688732476247294       0.670820788464582       2.002621689682521E-002
  0.235088221782470      -0.446531234898565       0.281892921943960     
  0.119754778520858      -0.154116167284611      -0.297591650005917     
 -0.764843367892963      -0.437102389289774       0.191402869878100     
 -0.379468906692117       0.321565538545123       -1.22532880534939     
  0.560635927465604      -0.728728508273543       0.189498511985661     
  0.391755443148561      -0.307747281078210       0.218809500684310     
  0.119748131412669       0.475518621955029       0.938380718669021     
  0.594242000612655       0.240565495514625       6.474648506823477E-002
  0.260029748308344      -2.488268448788281E-002 -0.440637820944871     
  0.138868310821141      -0.195289594716415      -0.207543165385098     
 -1.012906130747122E-002  4.426710451290185E-002  0.681408187101076     
 -0.631188709436965      -0.272200748386042      -0.207867230644002     
  2.567583348140684E-002  0.243555243736281      -0.156003373087723     
  4.980420975582176E-002  0.732691866728814      -2.691667811679771E-002
 -0.679834808139575      -0.253984114561509      -0.359496170893941     
  0.241166605863699      -0.491214272884380       0.684015925130318     
 -0.122058989528123       0.249922545639825      -0.463096359772972     
  0.304119546597100       0.104145575495101       0.149495015905538     
 -8.594254647403708E-002 -0.601224928131024      -0.990611229125368     
  0.187848011439628      -0.440098512704354       0.226979718752148     
 -0.748556416541324      -0.439374329674849      -0.718927868231332     
  0.627105347981788      -2.184250090723896E-002  0.359870842386113     
  0.212931079783764      -0.113008786048048       0.512831419191700     
  5.764620068704048E-003 -0.159914629550484       0.568789460816694     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.50693558461002       0.301703714064011        2.02879846413447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.601453113313611       -6.21218761148372       0.107268304185477     
**************************************************
     Configuration num.    658
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.211363653380786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13640603172248       0.440614382554922       2.440734070500794E-002
  5.198280326238369E-002   8.10702742616513       0.112985675812997     
 -3.633284621620531E-002 -4.153534076729733E-002   7.72975880678396     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32131658779288        2.68498770688606        7.14771553237766     
   3.29212704475390        2.32628476528283        7.11670332051993     
   7.45990919450654        6.65563753355244        7.12802662301961     
   6.96324561009697        1.96963624500485        3.22101734745577     
   3.28415802507696        6.35109045964963        7.16898529348103     
   2.74242490384448        1.92321534111381        3.15681818649997     
   6.83947454857142        6.19090195068287        3.26432723787864     
   2.87923313285508        5.90721192934987        3.28473295489395     
   1.01115568534408        4.16342816927610        1.24470717560169     
   5.11882300547007        4.25019525873405        1.23171204655605     
  0.981840922332154        8.14779100386076        1.38443897127547     
   5.12186871272882        8.30257511322332        1.33443107166012     
  0.966110377764753        4.04902804563298        5.08050807568610     
   5.15593761545202        4.18398846749830        5.15691532155413     
   1.15557081697942        8.10879389313766        5.26690795170815     
   5.05617657883866        8.30321697332833        5.21012822648650     
   1.25432422983337        3.70786936198761        7.11227425479625     
  0.596182839765872        1.95441826225140        1.53514680071650     
   7.22579237349944        4.76335332105295       0.935839566931142     
   4.53738754745985        4.45010416047379        7.09448776554812     
   5.54078359451645        2.41195428895506       0.921707113736878     
   2.91430061957796        3.68897938270180        1.55939343318186     
  0.621913271644500       0.318660205180974        7.00109571321161     
   1.53014223938427        6.27850327319788        1.01255907013046     
   7.05504578479615        8.00855011526063        1.50673968156420     
   5.34692088378606        7.74498432771503        7.13145315998990     
   4.66430049247747        6.09736208490103        1.71851237063191     
   3.18612269372060       0.432569564303301       0.935746771279737     
  0.776435338764205        4.53427220481544        3.12647126733325     
  0.714752294071467        1.89296392051398        4.81911606823070     
   7.25017488332351        4.69784227235817        5.48152052760615     
   5.56738160399641        3.90394165872773        3.22255049866363     
   5.43278782156930        2.26451294802305        5.50082411441603     
   2.89347420409768        3.76138584533939        4.75007332302296     
   1.38858995201631        7.84288532635019        3.27851696401613     
   1.38361837537472        6.27418811645430        5.55063379094581     
   6.96606812043267        7.93331722381439        4.82732928340553     
   4.81769115931425       0.642664428313968        3.19846654973571     
   4.72531390276689        6.09301064367142        4.86412422713737     
   3.13049713554401       0.387275232243126        5.48407603450509     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.685359446295     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270683007421160      -0.278612472397173      -0.603630055440888     
 -0.442129673894419      -0.369295846452789      -0.467840995076497     
 -1.360406846277036E-002 -9.187208250216361E-002 -0.498031947766885     
 -0.280032427716335       0.245275500112074       0.293087562356123     
 -0.512396490400146       0.968374971719249      -0.263638203696031     
  0.119890777737120       0.103735505578761       0.205475820650406     
 -0.377133458556462      -0.326723488767740      -0.137863849483846     
 -5.613455975405015E-002 -7.655666490010005E-002 -0.106775229524503     
  0.498084271937158      -0.589543483489558       0.120916303363659     
  4.229174512163803E-002  0.174345895610740        1.51345810246855     
   1.00891579561777      -0.419083792275878      -0.854060625055376     
 -1.431824984262483E-002 -0.114871881017593      -0.193976610052721     
  0.973777752863188      -0.393468072725000       0.410090269997017     
 -0.729987470277707       0.208620883842609      -0.184129235292695     
 -0.584617214575068       0.722550859293826      -0.482065216758525     
  0.624489794138159      -0.603825647730755       0.464982476654520     
  0.147769951388219       2.735302811295976E-002 -0.671907967258883     
  2.438987551212353E-002 -0.656057064591749       0.428322415850672     
  4.172066211232359E-002  0.532614594761564      -6.235508729332936E-002
  0.843524245933345      -0.699185931959923      -0.352747151922772     
 -0.410949333570101      -0.445203285791512      -4.917252203295225E-002
  4.616576996156296E-002  0.276336230476913       0.101692446104947     
 -0.265776436841853      -0.350577638571609       0.737340675288750     
 -0.749057027320520       5.104992058588359E-002  1.549171917091584E-002
 -0.217145496034634       0.104843664464868       0.859596402480747     
 -0.156273464487058       0.353575835887942       0.149848156515280     
  0.473883009072540      -9.257021665865939E-002 -0.345206301954344     
  9.029667544932723E-002  0.583143395594586       4.693675545097770E-002
 -0.227459488055477      -2.609775920537652E-002  0.748498819245216     
 -0.297354900818638      -7.863984403011580E-003 -0.422028856416419     
 -0.340126489746722       0.257668621192272      -1.141380332638339E-002
  6.782529305573272E-003  0.362117826334473      -0.101943731469859     
  0.110415456357833       0.595628375563718       0.148278072575009     
 -0.178642682475702       0.144873463524836       0.186906173113538     
  3.080519595595465E-002  0.402105163733380       0.163437956805205     
  0.124526714212659      -0.980443520507026       4.715380711775587E-002
  1.716426523748754E-002  0.488812324130258       0.317275004722607     
 -6.196101098279999E-002 -0.109357316671221      -0.655953298651441     
  0.164508591039343      -0.339073609459126      -0.228558646871246     
  0.266535400046332       0.372864148623922      -0.251346155913698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.34124426623336        1.92893344325182        3.62889820724751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.28481535354166       -5.51426808611210        3.04351609540471     
**************************************************
     Configuration num.    659
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.211363653380786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13434860579265       0.439368768099130       2.608165798278283E-002
  5.196413184090604E-002   8.10451108032341       0.113494256109193     
 -3.633327644058266E-002 -4.153583259543690E-002   7.72985033637824     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32383119092616        2.68301347271664        7.14821777443483     
   3.27839751076921        2.33053517717808        7.12471504354358     
   7.45271511394873        6.65686368662895        7.13295436750390     
   6.96093038624522        1.97432011584363        3.22330769738704     
   3.28525148859260        6.35426041256790        7.16452446893597     
   2.73938843584698        1.93331227466761        3.15135669356027     
   6.83615413439451        6.19360899454527        3.26437562568190     
   2.87501309971104        5.90548557182224        3.28867995488720     
   1.01255089170881        4.15985809173244        1.25195540321148     
   5.12692316002086        4.23721047453362        1.23602756853022     
  0.990611113350639        8.13343941068540        1.37174049146866     
   5.11802254448874        8.29170598770705        1.34234742174777     
  0.964354392161065        4.05247256711795        5.08643444345060     
   5.16388544565824        4.17817697404395        5.14511854864106     
   1.15530008509158        8.11681230057620        5.26289052395163     
   5.05186511938290        8.30318041763331        5.22027996671075     
   1.21338938591920        3.71029214028038        7.10184199023185     
  0.604070483375980        1.93735566572755        1.55570161581374     
   7.23467033511883        4.74183205894746       0.917043420660086     
   4.53785599224477        4.43300906820737        7.11222089030159     
   5.52333364152811        2.42025002020161       0.916759353909582     
   2.91032559420785        3.70351388201126        1.54268178939880     
  0.608231101598117       0.302313487556898        6.99266773084721     
   1.52752427076411        6.26378477592049       0.998378438351722     
   7.04626884923726        7.98994780502450        1.49204422525389     
   5.34313843957442        7.73258134481331        7.14919265716696     
   4.66231685533805        6.07103832837115        1.72463441647749     
   3.21363562650059       0.451581349080050       0.949371058358849     
  0.772997144292098        4.55585937522313        3.13194244335795     
  0.737571534803200        1.87910750919074        4.80704541336185     
   7.25684535319650        4.69005375772803        5.48885869951359     
   5.55886848114802        3.90220441183119        3.20857097378279     
   5.42563150001404        2.25281187149255        5.52440722666831     
   2.86473640227689        3.74695231050828        4.75589227946051     
   1.39194631305973        7.83699276019206        3.31537743006330     
   1.35542810235234        6.27743265529887        5.55242875344494     
   6.96968600006052        7.94870875338933        4.81211577138508     
   4.79414486989871       0.660713462476803        3.18331654318705     
   4.71195027711431        6.07669505274030        4.88740793119934     
   3.12981320504384       0.395463755157714        5.47746278454153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.668599004057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.114109336955478      -0.301211433943267      -0.570162541558170     
 -0.349653897428817      -0.276973150990914      -0.543985716482591     
  6.831558656494333E-002 -0.247961496158851      -0.591553819681940     
 -0.246467278796760       0.108245413745433       0.273449934781634     
 -0.440683859381230       0.729418855353341      -0.263009956517814     
  9.214684948974802E-002  1.913371809819120E-003  0.257102112393375     
 -0.341631127083935      -0.283822032583706      -0.128660013050469     
 -4.627622978353331E-002 -4.319010670181556E-002 -9.510817805659114E-002
  0.388214808377479      -0.543385145716765      -0.108374701664238     
 -9.188297927440787E-002  0.369974239730268        1.39195714011350     
  0.932274423072439      -0.366076237753630      -0.428874442994370     
  0.152026541069099      -3.691929169527926E-002 -0.197247311289907     
  0.899159552685805      -0.366096862557888       0.376694564183180     
 -0.831785064023455       9.336292304174112E-002  0.200588897122360     
 -0.569038817297010       0.421009480278230      -0.391014677991919     
  0.645277909179712      -0.480086019043833       0.251660450084286     
  0.450518956224743      -7.209423517435901E-002 -0.484135700463544     
  3.386258234316550E-002 -0.583851130324647       0.253017965291274     
 -5.931116469006781E-002  0.593696418162119       0.177388991692723     
  0.754383833281683      -0.508961076225048      -0.631357862960555     
 -0.207053043035657      -0.719853911473017      -3.583513889391185E-002
 -3.434050662940757E-002  0.200145666752669       0.208269537347142     
 -0.163398054111253      -0.199662267607547       0.853551752296920     
 -0.710899678231542       0.217406690833402       0.126648692189255     
 -9.366134608637945E-002  0.155220001973092        1.03993331841491     
 -0.227040514400011       0.374856984778323      -7.738041518756087E-003
  0.451290464151689       0.157292370739276      -0.291999108321848     
 -0.391086872784850       0.433559467420773      -9.457987269566907E-002
 -0.230709380381184      -0.133099352883053       0.677337175316676     
 -0.496365931920173       0.285375010858232      -0.380646223562156     
 -0.612051659175491       0.244068549429179      -0.151442127606480     
  6.077461794854903E-002  0.303349309789970       0.108090559930874     
  0.140566554180241       0.700802346527511      -5.275230113764589E-002
  9.317254578404634E-002  0.268722352949069       0.170636138908549     
  5.496955782209495E-002  0.332229036503186      -0.512071865386868     
  0.307384923681176       -1.03357264457900       9.437491101667102E-002
 -0.198652818140715       0.424927473013973       0.341279568820545     
  0.178687525419081      -0.253414961670411      -0.383466333911517     
  0.230138074277302      -0.213262305689627      -0.339954481539412     
  0.289659318112306       0.269933924712486      -0.122297121940475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.25428988949306        7.72124284546861        5.35403336954556     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.30391498733502       -5.07222304742764        2.99540622359754     
**************************************************
     Configuration num.    660
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.211363653380786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13283240714818       0.437509174381472       2.772621694966991E-002
  5.195167067041459E-002   8.10279347158125       0.113780622121686     
 -3.633270430131465E-002 -4.153517853163888E-002   7.72972861460306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32662679512278        2.68062765622787        7.14767410510166     
   3.26435015515819        2.33411018607342        7.13179005080262     
   7.44552265668692        6.65753218010119        7.13656857980792     
   6.95900479857280        1.97860144704569        3.22517594271342     
   3.28620489937730        6.35964545410287        7.15934990649941     
   2.73694607549635        1.94345379564087        3.14609316199385     
   6.83295812861441        6.19513600930247        3.26401468900306     
   2.87074695924026        5.90419263688851        3.29163269074266     
   1.01611499940835        4.15431922618330        1.25727443066658     
   5.13492561187901        4.22478975095824        1.24678590278921     
   1.00429690274263        8.11890397573246        1.35702500085381     
   5.11530793479016        8.28073293779887        1.34879866702456     
  0.966752630578117        4.05408602406089        5.09270698375056     
   5.16793699509216        4.17178094985600        5.13379086316453     
   1.15287202636543        8.12731130725092        5.25708907584261     
   5.05033347490349        8.30033513983345        5.23120401253235     
   1.17912705159122        3.71125645197723        7.08489226257724     
  0.612957754655126        1.90889407202534        1.58263650348495     
   7.24325795735743        4.72881577570743       0.902457674226800     
   4.54967712864598        4.40990696904796        7.12262747311425     
   5.50323826880612        2.41717599845412       0.910880846214969     
   2.90386447228470        3.72244100839236        1.52842862957264     
  0.591730018068777       0.283655559250251        6.99717087454598     
   1.51513231762228        6.25376810720158       0.984534293434133     
   7.03839774310681        7.97454374873244        1.49353729679403     
   5.33648440207148        7.72889093909083        7.16163113415388     
   4.66881917959797        6.04632894812685        1.72755829966185     
   3.23454590843815       0.476727011272211       0.962123190313018     
  0.766367231470981        4.57669063919320        3.14415250178277     
  0.756000938065263        1.86994419880288        4.78802240633729     
   7.25597569381888        4.68411717265629        5.49407791988538     
   5.55190631984619        3.90392587031890        3.19345571647940     
   5.42074559623963        2.25400681002539        5.54543567576298     
   2.83773739139613        3.73701880167723        4.76237445941800     
   1.39611721964645        7.83672613255827        3.34588738511285     
   1.33210567933735        6.26652423420629        5.55422995822560     
   6.96949208747529        7.97066086976672        4.80131926311805     
   4.77402664011709       0.676001228231320        3.16503723117872     
   4.70031147122245        6.05614996792223        4.90556935137090     
   3.13600243963884       0.408810154316692        5.46855888853282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.654121290871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.109324269379418      -0.292801686689748      -0.513550483853428     
 -0.178430991815804      -0.183737661832116      -0.623539868724377     
  0.105622187817093      -0.407244519463797      -0.652490055938637     
 -0.252251889454022      -2.272563320747674E-002  0.232735461623747     
 -0.338179496703984       0.411016100261313      -0.253419172016810     
  0.102541635631665      -0.106189256137006       0.302357495626121     
 -0.293278792976462      -0.237907617457511      -8.740085806796029E-002
 -3.953124635465281E-002 -1.539388364114523E-002 -7.257112804565975E-002
  0.194521322555689      -0.442497111555682      -0.248175618822946     
 -0.187663926759277       0.423871980405147        1.09270655071757     
  0.778155570136896      -0.293452958807008      -3.186035149948703E-002
  0.308535554440221       8.308578592721666E-002 -0.156717840098502     
  0.619090733174686      -0.261946336182489       0.333801045128160     
 -0.856448233550308       2.131262451996025E-003  0.529816550177708     
 -0.527479624453756      -4.759472574426574E-002 -0.170570335998008     
  0.668623374876472      -0.271314678437824      -1.107758316970497E-002
  0.710899192860528      -0.179662173065942      -0.196103873620760     
  3.866533574266961E-002 -0.372337601995148       2.409094087274536E-002
 -0.104384850095691       0.574289287088557       0.385274953413146     
  0.572083482897028      -0.208232766509872      -0.751175522514194     
 -2.219137757159024E-003 -0.842241458666395       4.546144769123225E-003
 -7.139586601329255E-002  0.134296995300577       0.301110613848801     
 -2.736561308472675E-002 -4.096540765310419E-002  0.729476250305711     
 -0.576649976917840       0.306606165446176       0.192878472192776     
  6.738112063632062E-003  0.173111696312466        1.09819225789294     
 -0.249375677767045       0.337437834142156      -0.109931819690165     
  0.344190373619927       0.435732763178516      -0.231364387247105     
 -0.822182022411773       0.234291921144467      -0.239954782554007     
 -0.169880155889538      -0.261089723494904       0.482092881978368     
 -0.650691591448619       0.494530799201776      -0.253479791495025     
 -0.723454424438829       0.216061489196246      -0.262723474968903     
  8.999414633366605E-002  0.222411074250446       0.325717204494700     
  0.168250496751036       0.662878613291712      -0.250017320512479     
  0.416625866159199       0.343979781000454       0.122837252012836     
  0.127311311918534       0.193757014994168       -1.03683772951510     
  0.451678023046051      -0.779492817030114       0.105254999664276     
 -0.318517029727008       0.320110485303352       0.372696534338052     
  0.377042998205070      -0.393192995959399      -5.933308625528874E-002
  0.238173515636280      -3.431838127114098E-002 -0.429340123471690     
  0.178151030135861       0.137733449798983       1.375209808492757E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0115625532917        12.3644064349579        6.87790419233286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.44042228292114       -4.86600923728626        2.92551742321919     
**************************************************
     Configuration num.    661
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.211363653380786E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09071934725496       0.345716623547507       6.417822010440195E-002
  5.263381906324333E-002   8.14269578598125       2.296717773416361E-002
 -3.643613394906289E-002 -4.165341825469292E-002   7.75173311781999     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17199848120690        2.53384825283245        7.10067906269761     
   3.26080405692061        2.32104478939499        7.01416263359386     
   7.34414317813661        6.56916891203837        7.18072873127062     
   6.78455102841852        2.10692019080479        3.17285888671907     
   3.17270194490921        6.57973153942692        7.10451323154744     
   2.71399142087245        1.89763183016525        3.23944324300439     
   6.77221349806033        6.16689232614900        3.25114274754960     
   2.78783112272290        5.93231311829822        3.11395970499084     
  0.943836102410388        4.13482511723102        1.25780206731790     
   4.98123133091510        4.34236106328883        1.19533400936275     
  0.893123047988253       5.447248296496044E-002   1.26664908654577     
   5.03206833782813       0.303435662083643        1.21904903247972     
  0.918356975897141        4.08082297274514        5.08333558894525     
   4.97347906464717        4.28642834864938        5.19392563053231     
  0.902988656010087       2.874307498548646E-002   5.15297154964391     
   5.05222129954184       0.212255572668606        5.08120560532845     
   1.22457234141201        3.58811144977497        7.04447012701463     
  0.457644997060204        1.87568586741462        1.52255920127553     
   7.16273368935359        4.76499228092522        1.02677594643902     
   4.58799843295286        4.56277014994337        7.05085842334712     
   5.33633109404191        2.46159532432503       0.820750026142655     
   2.79958273856834        3.81336138044566        1.69951246214723     
  0.511799225861022       0.315021766470047        7.17146890314944     
   1.37154606693669        6.26833797147972       0.851944379413523     
   6.85867895030887        8.01581794130561        1.65279743086953     
   5.25654025011093        8.00556067749164        7.05220019304209     
   4.66453944729781        6.19643981940799        1.48536107420042     
   3.11945015540421       0.643272732847259       0.952603630182975     
  0.621703286776753        4.57568308944944        3.16863831358305     
  0.609355803682783        1.91276370258568        4.72391139435004     
   7.16808787200512        4.71519579849955        5.49764855784102     
   5.41369471868134        4.03719361387201        3.21222015052721     
   5.23878955240116        2.40079160870710        5.47695461610257     
   2.77436326686294        3.80617431442692        4.77080155930592     
   1.56930845506864        7.92797424976429        3.08798952467319     
   1.18027008397003        6.28545917016552        5.57714392440822     
   6.97228766888365        8.04836791672881        4.82438798100596     
   4.75817120929683       0.679859142705095        3.21895853743113     
   4.70729582162818        6.16054535079324        4.76350446460195     
   3.09668171692863       0.449519725083296        5.46510281241673     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.648043839508     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.315744861811297       0.619328316369003      -0.188222816690999     
 -0.438123204853986       0.111788830243377       0.327075189491779     
 -0.472668881109613      -0.150937284253518      -0.407470363109678     
  0.177590763551021       0.198543450681456       0.364801097414486     
  0.172798273331169      -9.106373712903459E-002 -0.494211105803079     
  3.628293130830578E-002  0.532181078984149      -0.448249426300239     
 -0.699804988177953       7.072742175111514E-002  2.173864090549932E-002
  0.592371127160399      -0.449258795579390       0.524561146506155     
  0.366656141063489      -0.621551066731902      -0.349659563254229     
  0.289720554545411      -0.443223921302099       0.632001957705704     
  0.570449358053305      -0.405638797231473      -0.247344998269943     
  -1.18039590362296      -0.192466286808487       0.257254130152869     
  0.266984424780857      -6.045641297119018E-002  0.625131071876709     
  0.220866183206525       0.230720116058810       -1.25648042386798     
  0.104848925501381      -9.562987117184037E-002 -0.414621779825688     
 -0.938260912063775      -0.245929978902168       0.788036683046870     
 -0.447704967439747       0.277053283904816       0.193696668257680     
 -3.776321359752700E-002  0.678804313461332       0.551443057197966     
 -0.127877000032767      -7.441196044804429E-003 -0.472915466218625     
 -0.411870354764143       0.176565611196552       0.305257089198706     
  0.199452906655939      -0.187604108784229       0.506991373137874     
  0.215355496569359       0.213993268786859      -0.429820010117439     
 -0.181173881628117      -0.335149755290337       -1.19368066242103     
 -0.115404012669006       0.381453113453585       0.449508227698656     
  0.997546859560596       0.179839009245326      -0.149971923304913     
  0.565529684776245      -0.148217624946274       0.103393247342788     
 -0.464598847593650       0.265247545293998       0.392379867397162     
  0.277659483440028      -0.479574618904824      -0.265336186102669     
  0.542830114366238      -0.181825993122522       0.160754111555038     
 -0.316973846258975      -0.278534177438897       0.135122776632201     
 -0.512558218643883      -9.972107561738465E-002  0.259876561206551     
 -0.177889998405910       7.122743593912574E-002 -0.250571932379648     
  0.531865773444198      -0.163168537459802       2.179615362842740E-002
  0.444204565142371       0.262655426979183      -2.444567820658512E-002
 -0.703051804881377      -0.166476308119364       0.968658025896851     
  0.619135795499059       0.145837121256886      -0.407175912471794     
  0.283293934674315       0.421810131367170       7.137709666104890E-002
  0.197082861275315      -0.134399375761303      -0.511770320132285     
 -0.408149584485309       0.176376860618336       8.243499867227691E-002
 -0.285630765951108      -0.133343352483573      -0.222989026713685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8546549584420        1.71686623207960        6.65971553103287     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.25117656874202        5.00628909161730       -6.00456869518634     
**************************************************
     Configuration num.    662
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.206996955110173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09917447182579       0.343441341423845      -4.217523828303157E-002
  5.278364644941577E-002   8.14797274084906      -1.820317501265656E-003
 -3.672481131896273E-002 -4.198343129207643E-002   7.81314879744100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18341463230616        2.62002630254332        7.01265951013159     
   3.24660571583691        2.41622931017567        7.07272318140611     
   7.21738113680008        6.55429683479134        7.02094050879323     
   6.75414081382460        2.16181396044629        3.23454417156315     
   3.03003004074885        6.61682093038098        6.98988312691842     
   2.58161086980631        1.96515729059769        3.10328339263265     
   6.75348650209452        6.30000953735843        3.08045106599543     
   2.72012644059556        5.91566174109244        3.17520849628036     
  0.944240345976626        4.10364117734165        1.23212366697961     
   4.96798066979506        4.35085088126882        1.19403199179307     
  0.906570011581781        8.12085086451223        1.18376847696689     
   4.94515558645492       0.247967211324265        1.24294517665673     
  0.927909663050768        4.12469547995029        5.08900765384641     
   4.96888674805027        4.30711481243776        5.14864600259092     
  0.922795702822992        8.14656408568330        5.11868340933870     
   4.88437942401858       0.292850752453211        5.07250865410666     
   1.16744356180401        3.72974914796765        7.06126653478815     
  0.451691457432346        1.87313035460195        1.49141093571826     
   7.19502773149459        4.73181522645577       0.810948791268815     
   4.56512466476708        4.62763238683130        7.08030505644543     
   5.34447672844317        2.43875838522045       0.758030975177427     
   2.83851864747949        3.83838489434663        1.69532508625858     
  0.392565606144636       0.118635647676452        7.10413976124907     
   1.39637876236930        6.29326606516478       0.840648220481776     
   6.94382113334321        8.07123525866671        1.55391820975166     
   5.23423880197268        8.02982939083458        7.01751124513295     
   4.65838930141979        6.21532946783743        1.51784703326119     
   3.03275249801448       0.609063083695831       0.905971084511100     
  0.646618654206871        4.50240303048403        3.14039922193322     
  0.440397983751586        1.88699337691428        4.78442452955979     
   7.08252940239401        4.83324232708339        5.48798904882144     
   5.39747151728326        4.12275725161020        3.18443291135592     
   5.37884824776686        2.41367912964479        5.50803395450379     
   2.78650883637603        3.77800363532403        4.84771748249597     
   1.43991481516686        7.94130353815333        3.21363598609859     
   1.29124367321363        6.21243960412540        5.29930508046220     
   6.83974603218542        8.06855502203377        4.78893756282300     
   4.69564524453668       0.742067637800034        3.12554919795931     
   4.41082938980569        6.09094293340086        4.84211726428836     
   2.92300716753521       0.513152989438624        5.48188303506720     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.565620756432     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.183383810813634      -0.313482528864505       0.805909591999351     
 -4.240706905628185E-002 -0.207685688116533       9.164538258311563E-003
 -0.501911097425117       0.320254052904377       0.157529632074149     
  0.109695388396826      -0.258413157502649       -1.04903734758532     
   1.02007057604755      -0.338299219214088       0.246578303269242     
 -3.134976751643932E-002 -0.355290727677495       0.395660906842299     
 -0.162334991932173      -0.577681482546531       0.566537966664190     
  0.544690436548183       9.234014011867826E-002 -0.207529118312689     
 -6.655121542464340E-002  3.988343478485136E-002 -0.519614168169425     
  0.345036645194582      -0.425838673191572      -8.429075026954448E-002
  0.212804227044608       0.939875117101748       0.785632698655605     
 -3.328904868788510E-003  0.181831001848196       -1.05351811786669     
 -0.558026433661846      -0.109179973199881       0.852346566919795     
 -0.208154685517251       0.246726206819613      -8.758368510122337E-002
 -0.295336664298219       1.238653087146584E-002 -0.282761450962752     
  0.137445064804194      -0.528044612457054       0.766523115227557     
  0.302307762800567      -0.233532405811556       0.173892020301114     
  0.343849609727547       0.169971869888983       0.340121235852424     
 -0.379269919019450       0.251424592043623       0.245669386791933     
 -0.299424651874182      -0.236043930728697       5.384661849064836E-002
 -0.211198573377663       0.439877834676563       0.477532809489101     
 -0.144456118913433      -2.152990017420657E-002 -0.801908545159469     
  0.287133312895914       0.322379705529104      -0.747244209425113     
 -0.394430131102820      -0.174499220217767       0.362335439989466     
 -0.574563952521787      -9.369174945511162E-002  1.364533349299002E-002
 -0.302305954313159      -0.279264316372148       0.253568608291228     
 -3.265386469719172E-003  0.410916248688150       0.332594156367011     
  0.207294877911307      -0.197078999421481      -0.139457340852763     
 -0.289371207608954      -0.120647071211282       0.170079821312902     
  0.264127613374503       0.237998292617277       0.283978805550705     
  0.397407890621932      -0.638967344719896      -0.795247350995127     
  9.645107828613983E-002 -8.757378583383056E-002 -0.153626781493455     
 -0.481786078225846       0.265310367015677      -0.601070623027627     
  0.122530051074609      -0.289026550641202      -0.369258882430490     
 -0.441630316739940      -2.004011268975259E-002 -0.683369105205199     
 -0.172674825450964       0.636635965786012       0.506913704427114     
 -0.109856196481005      -9.969546116999851E-002 -0.424195354646251     
 -9.273136050104147E-002 -0.132893225317736       0.587972994332932     
  0.463848114580706       0.907927129148734      -0.283908067459423     
  0.792208339426947       0.227832207854363      -8.954391873128460E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2244362098206       -12.6442239573292       -16.9779182738486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.45796690527461       0.695250675624906        8.05357872174788     
**************************************************
     Configuration num.    663
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.206996955110173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09775153588373       0.346400001940532      -4.570822492981709E-002
  5.276848208142577E-002   8.14620828300146      -1.019599367962615E-003
 -3.671886048436004E-002 -4.197662835840170E-002   7.81188276626091     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18197249164921        2.62302661345970        7.00480054223429     
   3.24378830643741        2.41665337662233        7.07298005915542     
   7.20560679958979        6.55822590275669        7.01154803830149     
   6.74933758151921        2.15929470470522        3.22872846941368     
   3.03535706666879        6.60552088707067        6.98421626690439     
   2.57599278675873        1.96475030502641        3.09713519541291     
   6.75533650507401        6.29988403856899        3.07654459921369     
   2.71512803142138        5.91644843728564        3.17510528453746     
  0.943535003609931        4.11581767690064        1.22966323788526     
   4.98787639045419        4.35347066738357        1.20911196593471     
  0.900075309083536        8.12122803906249        1.18065461880246     
   4.93941671397775       0.269249818094302        1.23495741776847     
  0.924219560027100        4.12346871464594        5.08100163615489     
   4.97372868395952        4.30562532084475        5.14723996623042     
  0.920517933852204        8.14388228459071        5.12431541736549     
   4.88527190276217       0.303910718150191        5.07441932714027     
   1.16831271314252        3.73062024243541        7.04686173427022     
  0.455631026310552        1.86203947560701        1.49110881723329     
   7.17668910889106        4.75092941325348       0.823360942924753     
   4.56206028919038        4.64027996910759        7.08616258250984     
   5.32101415955261        2.44052006243378       0.775063145796417     
   2.82265740075779        3.85791524343699        1.70352026055181     
  0.393111014060735       0.123681446650498        7.07892706583309     
   1.39483176916335        6.28644254029585       0.850720013250231     
   6.92218586760543        8.06367405599181        1.54245630253876     
   5.25593112414473        8.03333463256932        7.04278217280900     
   4.63794180404294        6.21379426368291        1.53354316216090     
   2.99304584718896       0.620971196705266       0.888385659614013     
  0.658409492724804        4.50059465510985        3.12485900967272     
  0.442177754777309        1.92359817246159        4.78197453031205     
   7.06655067853224        4.80844559606208        5.47893375785329     
   5.39017453112452        4.12191883699440        3.18384306314301     
   5.36972185549163        2.40716849502359        5.50456355343044     
   2.79837970241065        3.79718186044718        4.85025794516004     
   1.45154306242856        7.96779653528810        3.20357740260125     
   1.28620396710236        6.19551709069737        5.31234808224055     
   6.82252289375934        8.08105139870319        4.80747592448512     
   4.69493423606782       0.750609295459254        3.11610370751625     
   4.40865997915952        6.08641945948034        4.83425172546870     
   2.94122471514694       0.534803120350270        5.46254523821189     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.584621600785     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.180856187289840      -0.288498556448285       0.794550878686976     
 -9.436501206604207E-002 -7.835980504996139E-002 -2.825791754602012E-002
 -0.427803052800900       0.229464668909612       0.177452276288880     
  0.151785030498956      -0.180132605016778      -0.991843905471307     
  0.943909686497732      -0.307431429993603       0.367565350029536     
  1.115756789365647E-002 -0.201442608020719       0.427172052915009     
 -0.284121744586251      -0.562307149311160       0.516912818278401     
  0.634926003829487       9.337966287456920E-002 -0.270596302676097     
 -9.369631285415751E-002  2.250462502592252E-002 -0.609924735873930     
  1.965955030143932E-002 -0.300150372649254      -0.262759515576424     
  0.309732376185614       0.846205072208972       0.678275484606120     
 -0.182684676444987       3.079690179936423E-002  -1.01976422013686     
 -0.403888164772839      -0.233957545713027       0.844105789875032     
 -0.368665894699944       0.265645623942235      -5.102582882513139E-002
 -0.203617592071957       0.224832986840439      -0.445515867161709     
  3.051167254780967E-002 -0.510161578397344       0.729159271593415     
  0.196894250204899      -0.228904560772242       0.377529572284343     
  0.167206744747559       0.300484973365342       0.274306631197059     
 -0.249455609829850       0.164024389665281       0.174340331467612     
 -0.213108018123055      -0.310947125049111       3.558064106029992E-002
 -2.770517187528179E-002  0.434242517194581       0.374936945052473     
 -3.113703436742751E-002 -0.131916914912154      -0.880996225856197     
  0.257837749404839       0.278400495896187      -0.551841535797228     
 -0.436821653986770      -3.992804570649421E-002  0.240914662259777     
 -0.334398467392474      -4.633137228649908E-002  8.053316884552679E-002
 -0.508965777956310      -0.239199446372820       8.193574486081319E-002
  0.100708757898210       0.405231087348923       0.301454442612568     
  0.531326593791651      -0.259578149247473      -0.104640432441787     
 -0.467159998974607      -4.717801408853534E-002  0.369092897499911     
  0.248262112089479      -6.992473063121764E-002  0.300981150930397     
  0.456042607682090      -0.456501237013502      -0.724213127343646     
  0.201614610144782      -0.118274230621048      -0.123301515405288     
 -0.413503483680966       0.314334551773682      -0.532190515561507     
 -1.373195247851692E-002 -0.336388641452759      -0.380514748734026     
 -0.605337930617994      -0.226794896873986      -0.390741054272814     
 -0.251473603266140       0.821850421547241       0.376519785607629     
  7.801278163174542E-002 -0.184154285375735      -0.592928858238981     
 -8.538100232762674E-002 -0.164752135815230       0.602498205920074     
  0.549605848226783       0.993460736019876      -0.170675132520288     
  0.676991894859819       8.288840663052287E-002  6.586103437027068E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0337420047346       -13.1281685193055       -17.1819639078787     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.10475049729261       0.491860214653901        8.20450529909655     
**************************************************
     Configuration num.    664
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.206996955110173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09705812938492       0.348518661007139      -4.948092129759192E-002
  5.275391042319728E-002   8.14452773970643      -2.294238989230604E-004
 -3.671362966041629E-002 -4.197064853359915E-002   7.81076991627344     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18136047965675        2.62530765305380        6.99804776693098     
   3.24095468278290        2.41634673573366        7.07302713837281     
   7.19379879182544        6.56205662145666        7.00245024005084     
   6.74514652084063        2.15575633577867        3.22160961259901     
   3.04295869865430        6.59383581501250        6.97961820129726     
   2.56979541296843        1.96422339390745        3.09162513315383     
   6.75808630971014        6.29880799918897        3.07328545988325     
   2.71121949517849        5.91802783934193        3.17509961782953     
  0.942502694292494        4.12794015749334        1.22450675997198     
   5.00855144170938        4.35589012697907        1.22204111646370     
  0.895561476680359        8.12592037103473        1.17960570191158     
   4.93355598732979       0.290795178517179        1.22291298396457     
  0.919599389282561        4.12128850689397        5.07770980123479     
   4.97694993064614        4.30539051690812        5.14557665689050     
  0.917727677190100        8.14250414607468        5.12863197725340     
   4.88690765211966       0.312278206893412        5.07932790901084     
   1.17208238190645        3.72579789078287        7.03800736941159     
  0.465342886652623        1.85521190262679        1.49608794584731     
   7.15487117955465        4.77242210327623       0.838930638076731     
   4.55715859829597        4.64565594288923        7.09482764298567     
   5.29668962173416        2.45071390858168       0.797248786447317     
   2.80752542803725        3.87479412669689        1.69822647823946     
  0.399411569555493       0.133327548773368        7.04294962652313     
   1.38650153243609        6.28004692874361       0.863818178422772     
   6.89704598021771        8.05560085279381        1.52915353017594     
   5.27020517954911        8.03637442389344        7.06984701959360     
   4.61806195912417        6.21696790779602        1.55516342603769     
   2.96201814265294       0.630401646718127       0.867527718198382     
  0.664484827624716        4.50071696312929        3.11619491887811     
  0.447004191634870        1.95948247715419        4.78254803530716     
   7.05807988385962        4.77509419657323        5.45980088150244     
   5.38701178779621        4.11697923388077        3.18118024805871     
   5.35195277074711        2.40442617472475        5.49027068552455     
   2.81119072519005        3.81005295516615        4.84608936386130     
   1.45226543951640        7.99032424773501        3.18712186317643     
   1.27743323197445        6.18898125178281        5.33167350642594     
   6.80701559660652        8.08923127923183        4.81734863806662     
   4.69397948529818       0.755386628276712        3.11547042157680     
   4.41580802870006        6.09249343912543        4.82313230840083     
   2.97070946846992       0.557393525375241        5.44351372354860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.638513714330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.131231470404811      -0.272215104136732       0.715006549742113     
 -0.137105988924310       4.163461233027609E-002 -7.730152428259704E-002
 -0.326176041900607       0.148805372607070       0.170840564247458     
  0.168739344033404      -0.127913961924434      -0.895653297130103     
  0.835169449179591      -0.272769360765966       0.491783863102225     
  0.113690895295341      -3.889859141459667E-002  0.453335066277953     
 -0.398881538666888      -0.529261732098862       0.469848363886631     
  0.680285414457404       9.788738496220839E-002 -0.319011619433346     
 -0.143858388188079       3.033742848634401E-002 -0.589258755176118     
 -0.326340459690756      -9.200043531932568E-002 -0.354330967608808     
  0.358197422390038       0.674499530954616       0.509838621611633     
 -0.316160710083055      -0.132578641329105      -0.794556789049566     
 -0.213256361109737      -0.320833523519769       0.753647627722218     
 -0.515710439293828       0.292967665372636      -8.051797614712564E-002
 -9.916608398088776E-002  0.413205960612790      -0.656871563803941     
 -2.971864002562021E-002 -0.487098860266798       0.590230605084355     
  4.433896553558585E-002 -0.191471009761979       0.513793402640061     
 -4.076539140284992E-002  0.424900067436061       0.160756946667980     
 -6.468840942498466E-002  7.168856887669255E-002  3.937177794443792E-002
 -0.115232599113979      -0.312085819795917      -4.718144163099477E-002
  0.184207412996285       0.319849419755372       0.235828305711529     
  5.960420350954582E-002 -0.225393937827268      -0.867541628753505     
  0.173519507729327       0.235071847554755      -0.151549534590622     
 -0.452044508187360       0.114175521373522       8.308460957906226E-002
 -4.756615140639975E-002  3.756565779163917E-002  0.101113003798181     
 -0.620096341054267      -0.198953778409472      -0.124203591795042     
  0.187026754185341       0.317353855529381       0.219364203514614     
  0.749481701336095      -0.311365985488248      -6.629321294421360E-002
 -0.549746181504700       2.941825998946802E-003  0.475393196923454     
  0.206430634174555      -0.355482973105684       0.288019023095813     
  0.462323599761308      -0.215956601588429      -0.516968882334982     
  0.258750755524384      -0.110270461030909      -7.676603320914939E-002
 -0.231746058518864       0.326851685602078      -0.343440385491105     
 -0.165147606139801      -0.302710920148526      -0.350816913438130     
 -0.696574500203593      -0.417303052498467      -6.710630739984530E-002
 -0.273346092061899       0.866246261892434       0.245239745563308     
  0.266978563772216      -0.236038336804944      -0.659792309063777     
 -8.850896362981978E-002 -0.171759425288516       0.454508686812212     
  0.604534237354129       0.963015233598548      -1.683370274124314E-002
  0.403524470047759      -6.999873357347702E-002  9.429134790294219E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2593253661336       -13.9534239445598       -18.0434153785846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.18143378808772       5.698716590538707E-003   8.70953938068102     
**************************************************
     Configuration num.    665
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.206996955110173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16910393940613       0.314119439015548       0.163857117163855     
  5.244199369810652E-002   8.14698401923267       7.003540453398550E-002
 -3.658984375312913E-002 -4.182913774177589E-002   7.78443464925321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11613636672128        2.80599620609373        7.12074039539921     
   3.17900912574485        2.38023318415842        7.07899080821097     
   7.28823344865162        6.70128801250077        7.25051229853028     
   6.76381906388607        2.03634806140706        3.24016129291250     
   3.03260781506493        6.56267309928294        7.08533680016547     
   2.57391289077421        2.11744614715159        3.23132294985545     
   6.71098387698551        6.22598571673848        3.28633354412202     
   2.70391010618840        6.12957898541360        3.26163340112973     
  0.868997420504040        4.16604944731328        1.23346167805933     
   4.98197802050024        4.32923440670314        1.31925890748972     
  0.873860218701180       0.232800711315069        1.18448316036213     
   4.87401760215083       0.243264056146223        1.28741909649413     
  0.853416652043465        4.16796522505147        5.14448846247998     
   4.87169661016279        4.35190694665310        5.23147462361078     
  0.774023109688132       0.183266838242708        5.10631937618442     
   4.95490620830098       0.242223953666228        5.17721167693722     
   1.09992201710104        3.73964613436290        7.01311658153887     
  0.590893467738547        2.02186397826114        1.57201181158536     
   7.16598824975471        4.82025171221395        1.02449024932474     
   4.49400851220873        4.51367616190580        7.13892729395792     
   5.32448170857009        2.50342658427351       0.928595572010062     
   2.71217562781460        3.78405160075189        1.61298398140622     
  0.420398375493825       0.573894650832928        6.98605494724421     
   1.18889913681807        6.44618359054982       0.840835218665983     
   6.87602299381825        8.18573364827037        1.80273061970464     
   5.29079403996020        7.93244645176312        7.22897582542481     
   4.63117053044861        6.22915362783413        1.64302778686095     
   2.97440778762712       0.524798857061819       0.811931594263460     
  0.543518741168288        4.63398317723846        3.15746408835064     
  0.517390661476059        2.10297497732309        4.71129104609884     
   7.12814023357002        4.83125064276748        5.79356514450843     
   5.44116150338126        4.06717033929944        3.33003185563903     
   5.23294903853792        2.41431603580730        5.52308042121357     
   2.74344561433904        3.96306840900904        4.84132065645838     
   1.29170469941132        8.02803775458428        3.21043028771044     
   1.26580200089858        6.43467876766565        5.52805275975886     
   6.83720923320594        8.18393196793818        4.93152239067227     
   4.52670972447716       0.698995064179423        3.18148171822159     
   4.57716188401369        6.18770330650792        4.80367441998224     
   3.05426501690115       0.468968261557457        5.51378066152914     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.671502666293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.132347338681183      -0.637298265059690       0.272276819239232     
 -0.362608157123314      -0.109483759467675       0.208505656095334     
  0.279672196601763       5.310384517732507E-002  0.296662733588904     
 -4.776883050790049E-002  0.225941640573361       4.260503052409618E-003
  0.443700605912684       0.107001772436468       0.429207305821435     
  0.185886374099899      -0.565889657998050      -4.225084769271076E-002
 -9.171548517254444E-003  0.194884646692096       2.013258828025806E-002
 -7.108506714879304E-002 -0.184515875426462      -0.286288469375528     
 -6.969909041654404E-002  0.268676359704468      -0.185690298921705     
 -0.334724754960515       0.523902851949499       8.797661921976936E-002
  1.320076247268909E-002  -1.26469974830545      -0.543999969485262     
  0.323171604975835       0.102103552623712      -0.164908617665042     
 -0.323285189106189       0.686388792590287      -0.248235759365614     
  0.559300042718842      -0.786184213595105      -0.609345494941880     
  0.568724248357044      -2.534130811737512E-002 -0.317667121822997     
  -1.23170107537986       0.275130040319775       0.219104038953793     
  0.510213264224390      -1.087796747865904E-003  0.859233069065025     
 -0.670737523308181       0.795166291851156       0.257542854054978     
 -0.236421343522247      -3.444304423524338E-002  0.125933966360701     
 -0.207115652462053       0.416821549954117       0.233782404482621     
  6.218830844946360E-003 -0.460547940412791       0.289544338862707     
  0.558615491527216       0.774501548647810      -0.249814642778089     
 -0.178560139962934      -0.583786741291904       0.247520006190118     
  0.177844275549175       9.011347283837895E-002  0.180296455724114     
 -0.286036301663479      -9.208199215062988E-002 -0.186097458692628     
 -0.458332262224408       0.156083759781851      -0.211285569478415     
 -0.220497647694426      -0.272918120037998       0.344778034309675     
  0.520944647751390      -1.228842971666402E-002  0.259987523711305     
  0.408905548401869       5.682013891727073E-002  0.435295239609717     
 -0.369847811620789      -0.582841126326914      -0.121944062447660     
  3.352148977280803E-002  2.206038469789771E-003  -1.04417010403404     
 -0.137025688827617       3.510369180601512E-002 -0.434527008952251     
  8.014326874600196E-002  0.281310523870318       1.210311010603324E-002
  0.110086743271840      -2.727495914906991E-002 -0.235312933740099     
 -4.801826871926272E-002  0.170121375056908       0.417139391307565     
 -0.506952415846399       6.308870059701056E-002 -0.323182050969869     
  0.772057142418271      -0.305400561581117      -0.321712209290292     
  0.421744579895625      -0.176348566272789       0.129879807650114     
 -8.497539371599765E-003  0.594883588973223       0.241959227743873     
 -5.065099377067062E-002  0.209072392645952      -2.108216304667197E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3081173903731       -14.1267251750685       -18.6511922443457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.78866990972371       -5.43951771573074       -10.6816050686623     
**************************************************
     Configuration num.    666
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.206996955110173E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16608160587638       0.311701890478373       0.166226039516076     
  5.245865514230760E-002   8.15282516335610       7.457335410151129E-002
 -3.660165306936976E-002 -4.184263803215751E-002   7.78694706365808     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11748359985019        2.81160237852964        7.11635675138228     
   3.17394740604319        2.38225174731891        7.08694265175346     
   7.28764427106008        6.69411696139440        7.26517757174485     
   6.75994529348018        2.03304637149582        3.24662834896570     
   3.02885319665497        6.57148826429479        7.08072381376770     
   2.57231792186749        2.11856042236605        3.22778284868183     
   6.70797722438582        6.22421254189265        3.28459948175620     
   2.69232933333398        6.13645803130230        3.26861084001603     
  0.875399134587620        4.16080448577253        1.24242427385094     
   4.98281092520776        4.31932641053364        1.32656568926189     
  0.852347555210550       0.229980044667076        1.18902042032711     
   4.89196654809218       0.235817666438063        1.28432160973047     
  0.855184857365640        4.16945420865890        5.14142715529750     
   4.86781525230054        4.35954001273857        5.24284827112268     
  0.776894162851450       0.184884210179033        5.10731879923138     
   4.93937398700112       0.244011661763254        5.17180051373570     
   1.06357265365666        3.75623048915327        7.02897690602435     
  0.585843198656706        2.04099776936690        1.58639957416560     
   7.14454634242560        4.82271490204460        1.04570111926185     
   4.48642099666984        4.55184832685784        7.14594359343303     
   5.31577903275805        2.52554060080642       0.927594669602455     
   2.73125612613740        3.81554467910779        1.64368137666254     
  0.423494529557800       0.585192308739393        6.98300768215369     
   1.20142153731224        6.45689411154679       0.819275937414960     
   6.87576213838833        8.20133763775082        1.82461492259697     
   5.28832018493268        7.95772662522125        7.25234571172657     
   4.62378105846523        6.24425659452475        1.62332987062246     
   2.98850717577311       0.522485696602801       0.842907192782975     
  0.539405631181874        4.65151863422304        3.16978462916846     
  0.522573981151293        2.10341778755222        4.73838533154255     
   7.13398587293397        4.83183573612235        5.79480705876697     
   5.42437949672624        4.05216402605500        3.32288271342244     
   5.19810254982685        2.43252040192596        5.53261570808409     
   2.73594923971702        3.95648790983689        4.82326556383554     
   1.29684591117563        8.02714591018330        3.20274801791424     
   1.24414552379341        6.44713095739088        5.54500494427112     
   6.84881586798018        8.19580600370672        4.92424404687108     
   4.52632383722087       0.699038196017884        3.19460295187022     
   4.56752125359704        6.19876951296240        4.80223719299248     
   3.06632200837684       0.462611915223278        5.52241233525388     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.653591845803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.251693614528445      -0.701072993769213       0.347931289075494     
 -0.315141825531704      -0.146438599580736       0.246780679863442     
  0.206273095384404       0.105126354161592       0.171414799811753     
 -0.104533172519128       0.272058449801934       4.820474462388702E-002
  0.559541093064033       0.122543174640011       0.663123876799603     
  0.314203999679125      -0.625970413628545      -4.582067940619761E-002
 -0.164463684520507       0.214234996203390       9.793653801526560E-002
  0.151784906186473      -0.233198651807972      -0.486940485803957     
 -0.263463887115096       0.423005004495612      -0.120015174292329     
 -0.504676636143122        1.13261401923466       8.793652274867488E-002
  0.246136777110572       -1.04118384103829      -0.624198758458842     
 -8.207697356433424E-002  0.168145031739813       6.843275295817521E-002
 -0.385355429759561       0.713086190539291      -0.159142356044537     
  0.470476771518408      -0.698863659309578      -0.737914226363508     
  0.429069180707381      -4.388690852297647E-002 -0.285318636568253     
 -0.643554923031156       0.191701696768040       0.227072496607709     
  0.833491283090244      -5.738483544912561E-002  0.767641249569820     
 -0.584435506261818       0.508169311598108       0.173377949060967     
  2.755475018423903E-002 -3.249071748075195E-002  9.518284264465689E-002
 -0.211225602074468       0.171142158292842       0.134416414449984     
  7.985083167073145E-002 -0.838238122015093       0.176323025885944     
  0.327069278170123       0.676944831281044      -0.414516043671864     
 -0.157188300652071      -0.596650576141427       0.416896627848195     
 -4.463721706047483E-002  0.110490445024754       0.340328567981688     
 -0.143904356584323      -0.148340557887161      -0.289677531072243     
 -0.279211374921096       0.111275578158870      -0.509065953515928     
 -0.132745310602336      -0.433496109223278       0.530211644994937     
  0.408936774201848       0.144342501307434       5.791006912943340E-002
  0.454115048031974      -6.250580053141202E-003  0.325748230939804     
 -0.362162797483361      -0.542255902297827      -0.280997862706973     
 -0.110610503453889       2.576459794576591E-002  -1.07314824486619     
 -7.739633452656683E-002  0.138545740295297      -0.223768290697287     
  0.189628071339308       0.191175972066373       8.709218231707606E-002
  9.803694450732958E-002  5.937185857540641E-002 -2.595713434612943E-002
 -0.134546626158482       0.258176049267073       0.541152718001527     
 -0.426016101136565       1.347988886235732E-002 -0.412094506502011     
  0.396382723442660      -0.260636649696398      -0.204149472792342     
  0.466417722632076      -0.151957306727553       4.074489535392813E-002
  5.406558314168328E-002  0.500911974603227       0.265710181825634     
 -0.326764604413030       0.284596811506591      -1.162691224129727E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2075286932070       -14.6450138690923       -19.2929783816416     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.63240456095072       -5.99829855657500       -10.1500501186027     
**************************************************
     Configuration num.    667
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.207968931830006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16197273490226       0.309115856539335       0.167913931954461     
  5.248093246897693E-002   8.15977474993440       7.944643858284613E-002
 -3.661385827771796E-002 -4.185659090237321E-002   7.78954370351831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11675470054706        2.81565889670546        7.11202517411169     
   3.16815147688954        2.38524429237227        7.09493186624955     
   7.28676060026750        6.68796442030304        7.27960723452951     
   6.75525076389981        2.03094707502248        3.25281090980068     
   3.02587184523784        6.58089223495757        7.07638338026756     
   2.57095370521722        2.11914776270133        3.22375628443642     
   6.70461325915342        6.22276037362546        3.28280098198979     
   2.68067600329743        6.14312612329017        3.27485150461976     
  0.880029899150914        4.15702701046061        1.25135683287919     
   4.98085973623038        4.31375870871210        1.33409922256713     
  0.831680462084166       0.222449389237431        1.19056742517877     
   4.90825802239370       0.229078149982040        1.28143521187671     
  0.855406651855788        4.17505163993366        5.13732974703437     
   4.86584055016192        4.36445111644975        5.24953973467580     
  0.781869978814725       0.185144597730798        5.10730005860512     
   4.92139418401034       0.247676784690050        5.16845753245330     
   1.03957018059549        3.77269079750449        7.05543675196071     
  0.572460919739007        2.06849005775991        1.60367699032540     
   7.12116447271464        4.82355062815502        1.06739290692366     
   4.47093304114540        4.59340101064943        7.15435622577995     
   5.30953918078631        2.53208685051657       0.927727190547327     
   2.75600378874499        3.85767469731958        1.66666928845706     
  0.425849083343623       0.590099351600492        6.98940262741704     
   1.20918176193742        6.47008684100786       0.801241754010990     
   6.87008379940548        8.21780889850445        1.84111474676030     
   5.28328414849925        7.98508731911579        7.26989164728109     
   4.61473298834945        6.25429056819068        1.61198012327561     
   3.00877691005104       0.522828455951284       0.874443848857637     
  0.542182501446419        4.67074605753135        3.18728258921492     
  0.524285599951199        2.09509530565705        4.76133739784820     
   7.13567105165442        4.83403359790056        5.77855514168326     
   5.40486841599779        4.04069855409410        3.31165668820076     
   5.16682571624497        2.45210141449905        5.54277315469567     
   2.73100314196392        3.94880499766540        4.80790909783512     
   1.30020074433039        8.03181841479157        3.20372346571227     
   1.21565002969701        6.45989875111815        5.55398349334858     
   6.86649372757941        8.20446163635178        4.91457767537220     
   4.53346632637805       0.695813174457553        3.20555923226663     
   4.55781047747562        6.21884208969669        4.80556376906340     
   3.07162853569206       0.460901758142428        5.53133222889464     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.640982298115     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.313124644817911      -0.764518446199653       0.445037019732878     
 -0.254565989163531      -0.162504828289480       0.317038924190069     
  9.938910780651455E-002  0.139840756548337       1.498474501284765E-002
 -0.145663763458510       0.287641790248814       7.187884249813589E-002
  0.626153556899128       0.147066280879826       0.827220274368779     
  0.423123450298738      -0.644654845827233      -0.107210421968905     
 -0.298381814845058       0.269749952383000       0.200732836792756     
  0.360517924788517      -0.277140706410306      -0.637158006149244     
 -0.342593890245573       0.549000433414919      -3.964705570782002E-003
 -0.647553669867817        1.46608809598969       4.443720262646472E-002
  0.421925934103225      -0.636460582954109      -0.572624177625227     
 -0.420493165067755       0.250169518926527       0.265147379395758     
 -0.367361701367490       0.660777279382963      -1.151531599928885E-002
  0.319953260715094      -0.442496172999533      -0.779846841629073     
  0.245604964813050      -7.335847222162124E-002 -0.198056186272821     
  2.606682181743711E-002  6.916888339679261E-002  0.175866283122578     
  0.980561751815982      -6.858709613356687E-002  0.480445195238374     
 -0.425017890076944       7.170769832416712E-002  6.407116220534015E-002
  0.243050430148830      -6.241915335831858E-003  2.130938317184282E-002
 -0.124817062905390      -0.109447809498439      -2.336279850325491E-002
  0.113117005884547      -0.942033220812332       6.015692256949820E-002
  4.464414166189778E-002  0.486888731688360      -0.482558588033608     
 -0.142024921485962      -0.581150031997030       0.482920511136286     
 -0.232938695823871       0.110811385510190       0.490449832972729     
  4.640057999107584E-002 -0.247262847095351      -0.371825080818144     
 -0.101692269967966       3.077854451689299E-002 -0.762193748664810     
 -3.907003703228221E-002 -0.488572904785836       0.647522463990718     
  0.213558429198551       0.266729419376159      -0.127950898060413     
  0.466262814614265      -6.263784732688310E-002  0.153352160018564     
 -0.321494380964297      -0.375300097324970      -0.377592055492251     
 -0.228617843336195       1.892825485161613E-002 -0.965222961120938     
 -1.238991247993093E-002  0.211491396308773       1.819225641776152E-002
  0.294235206235965       8.505336283355262E-002  0.144008747224801     
  5.070439153962903E-002  0.142653865644264       0.157131409088890     
 -0.182087725807848       0.319261982591709       0.517682465284652     
 -0.263596343517083      -6.280471449952979E-002 -0.405521759186212     
 -4.866336369703837E-002 -0.195951685740294      -5.526804965295346E-002
  0.418034666851244      -8.772262598937651E-002  2.859103249635197E-002
  0.106913097651788       0.279146023273479       0.275376843297076     
 -0.581877425014436       0.351020324785665      -2.050176917261259E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3689800929659       -17.3667314943624       -20.6208605143515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.77156676365162       -6.75773818375874       -10.0734667044818     
**************************************************
     Configuration num.    668
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.207968931830006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05021634984357       0.261986579048075       0.145015821899376     
  5.266471744377928E-002   8.19904755495390       9.457606929381257E-002
 -3.649871169796126E-002 -4.172495650192003E-002   7.76504644052731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00454907647465        2.74196212783365        7.06386815835886     
   3.06441503116909        2.44805412166644        7.12035021437618     
   7.17740270756962        6.61137013871968        7.24993600012073     
   6.62632548516386        2.04880163951622        3.28335278266942     
   3.03124588839622        6.64797236128782        7.04361684398547     
   2.59828473814095        2.04312895858215        3.13078975176544     
   6.59157084713628        6.21441988687503        3.23733418260110     
   2.62098618153072        6.15592971637317        3.16218014135731     
  0.856312889783004        4.26933601375922        1.22374865870422     
   4.76665178175766        4.40599270603441        1.27497541323940     
  0.790064795938629       0.180572726833804        1.19907855500553     
   4.83896062469825       0.277327724831289        1.21076447111346     
  0.822226555165266        4.30370854539712        5.08050653082265     
   4.76662555133945        4.38134377535381        5.12409404039706     
  0.721609339748770       0.174953517601934        5.08267370147530     
   4.79471203790414       0.256950343662194        5.12656377364018     
   1.06554263778088        3.88431413411948        7.04831515331112     
  0.460168432473227        2.06873312001725        1.48075826967583     
   7.04951523754048        4.81515503239398       0.984631771042962     
   4.51565439708158        4.66345653439480        7.15189956427511     
   5.18964859948740        2.58532845357167       0.948729760936345     
   2.74148482410006        3.87196571646605        1.56667263252907     
  0.244623865219395       0.340820309646134        6.92274595762582     
   1.27212151644517        6.49171199064358       0.972223224449008     
   6.74289244329976        8.00718574653989        1.57552820738340     
   5.01585791452376        7.88746278878885        7.19816392760751     
   4.53444794023632        6.34274603166663        1.69439265770687     
   2.92486858772361       0.646342261065328       0.868872599795136     
  0.574508844827939        4.70934414072035        3.20923161469607     
  0.338085180876379        2.06973110108760        4.75114878453115     
   6.97658497779454        4.81211328125143        5.51198060077535     
   5.22831742808040        4.06140509957993        3.15845923791813     
   5.24863711926308        2.45843977307682        5.46639202134513     
   2.73026089663141        3.97640405089371        4.79814692509280     
   1.25939358882940        8.14393193988206        3.25312377345060     
   1.26319733535649        6.49582050658656        5.48038935479379     
   6.76102342177401        8.10461493720519        4.82178864879189     
   4.53460963017876       0.775377892252165        3.15581073332739     
   4.37934456835469        6.27845093661178        4.77307958970042     
   2.97079694351922       0.617553782779009        5.40793897603010     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.653972871660     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.347143353488717E-002 -6.869136885171362E-002  0.572463561617132     
  4.564051023134728E-002  0.283565018720343      -0.464879791942109     
 -0.431516369432636       0.301552443863260      -0.598298381497952     
  0.205126906182564       0.574853247367466      -0.506715959471358     
 -0.241845803710250      -0.492338448512117       0.328621183467924     
 -0.474065275412516       0.455667262139661       0.499292980653338     
 -0.292586258288312       0.228657624563714       0.249275691552403     
  4.659003455963547E-002 -3.982134175806239E-002  0.284123003723938     
 -4.571200103624941E-003 -0.341642423209697       0.148131060374155     
  0.818264068604776       0.365032374556310       0.567580415877686     
 -7.288477428786445E-002  5.599877787950378E-003 -0.517642343616256     
 -0.332119692371659      -0.211185379165166       0.115440371855859     
  0.330890108462660      -0.357527642018158       0.400636195308992     
  0.356164312130291      -0.168687461911144       4.654935246824695E-002
  0.326030045437143      -0.264057055324731      -0.554671423078861     
  0.743831729014516      -0.185531670971347      -0.236160164491107     
  0.236917341654999      -7.031056088303272E-002 -0.228034046522049     
 -0.113232891594483      -0.192061754319300       0.112059370174906     
 -6.586852161830944E-002  0.174325715081376       0.332117418834485     
 -0.460769247263171      -2.647204410134693E-002 -0.868706971907848     
  4.235900747158043E-002  -1.18007249584597      -0.541461618880990     
 -0.491308976797974       0.382202157816984      -0.158651974543618     
  0.188512835447134       0.367643954974434       0.858018874921822     
 -0.217304648124789      -8.272047085095711E-002 -0.102053755276666     
  0.302178860308313       0.698563941942196       0.545459977413824     
  0.768773365959745       0.622262556755294      -0.776896747232431     
 -0.362875707112886      -0.592960358982592      -9.420666821570199E-002
  0.155513088335498      -2.409703560471319E-002  9.957072279132367E-002
  0.173642390390832      -0.105266741295092      -0.875383927366150     
  0.330167401849162      -7.804305028823577E-002  0.105617553866437     
 -0.154801868234848       0.225081712622715       0.115449050684787     
  7.660260192116360E-002  0.261553186777398       0.752518203665718     
 -0.498341783315899       0.164697484289412       1.633043933895496E-002
 -0.302950761103941      -0.329494165472750      -4.359403990099164E-002
 -6.108556029568097E-002  0.165892263615263      -0.257123113757169     
 -0.430659170261500      -0.142520914625891      -0.106854860702858     
 -0.650553995650664       0.113025568429531       0.177799309374951     
  0.462116797678158      -0.506593849740371      -5.081164329380282E-002
  0.586091757292859      -0.141035851002608       0.351597352654366     
 -0.591086387116277       0.215558764888105       0.356974716303182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1464194671790       -17.9638542828753       -3.08527085978845     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.2972723391042       -7.11834191079539       -6.14113229410627     
**************************************************
     Configuration num.    669
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.207968931830006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04226836267093       0.261831709246861       0.143838096353876     
  5.266661114201966E-002   8.19864574500212       9.361236140162366E-002
 -3.648269976508003E-002 -4.170665182287635E-002   7.76163992570402     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99445264261757        2.73584158962304        7.06735991058139     
   3.05864472272726        2.45805624371565        7.11479967877627     
   7.16599282898456        6.61151432379812        7.23687171171516     
   6.61670158931611        2.05781345814606        3.28308325250183     
   3.03164014491691        6.64366461500020        7.04454266280135     
   2.59749878927777        2.04021317502623        3.12625445472336     
   6.58022762780058        6.21857453546850        3.23792836897993     
   2.62373936978559        6.15635390599893        3.15139926581674     
  0.852097895454573        4.28031323247386        1.19429254122184     
   4.76222463567589        4.41810041581347        1.27235671603894     
  0.797883124618758       0.178585713238151        1.19688781807674     
   4.81403535333320       0.284572857388805        1.19481867300864     
  0.824573669548676        4.30673680553229        5.07908509492567     
   4.75464510613524        4.37199664686240        5.12727243360282     
  0.713101764218937       0.174832319091224        5.07105389552397     
   4.78505844976889       0.260542674346648        5.12402150565693     
   1.03778579498157        3.88365837142688        7.03950427229049     
  0.453281865612689        2.09208283338292        1.45028477837277     
   7.02669715037348        4.82231771411250       0.979806477230855     
   4.51022256451897        4.66388692511014        7.15712267828324     
   5.18164278419932        2.57145245698494       0.942656289950090     
   2.73348663304855        3.83225237594323        1.55392123859593     
  0.241825449301661       0.332170412262108        6.92600334439803     
   1.29975288487861        6.49612216185204       0.977077484277700     
   6.73965350743491        8.02792869886690        1.58475090961921     
   4.98580549714436        7.87599839102807        7.19682735865399     
   4.50241588048774        6.32264706567770        1.67307360571512     
   2.92225466015215       0.645323897958942       0.850811469841866     
  0.554211530014898        4.69442897166797        3.21811838766893     
  0.339871382270355        2.05376449858669        4.74801506612855     
   6.97016293714949        4.82731546241702        5.54615331497238     
   5.22249940274736        4.07942484962562        3.14605145950709     
   5.24923064933746        2.45570183003017        5.42481391315656     
   2.73767352494481        3.96039058892825        4.78853352124318     
   1.26140046831225        8.12919590874804        3.26804920491032     
   1.28449162053607        6.52099304510573        5.46256362121450     
   6.75885083664082        8.09703095871418        4.82002200223066     
   4.54406434933622       0.770511872429613        3.13131189940632     
   4.37311800425440        6.28383829009949        4.76597591405939     
   2.98919895281749       0.624213169340891        5.41666498019180     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.552945434880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.511785692624275E-002 -0.121028392501681       0.570780542371478     
  2.566133776204493E-003  0.181725240005562      -0.409122940851231     
 -0.465421291826412       0.431176267996297      -0.518024355309154     
  0.229823728549900       0.496795958803096      -0.701145702568247     
 -0.351187075235120      -0.445470901357309       0.196906071744056     
 -0.467673843252798       0.419798027339919       0.492864804431644     
 -0.279913452581972       0.307725675377047       0.195425549713808     
 -8.485143460317053E-002 -0.110701439269030       0.429188789597465     
 -4.973826688782478E-002 -0.460592583344385       0.594043106144001     
  0.830589536046518      -8.884215271440682E-002  0.516799689936138     
 -0.229062431830090       0.232216994725977      -0.497912276540568     
  0.135349814097036      -0.195944549959247       0.324409376926572     
  0.237368752139393      -0.351393218497138       0.405468686532290     
  0.447087465186582       7.428782521499630E-002 -0.157131728181030     
  0.375101244634135      -0.326118161151518      -0.301278564931749     
  0.990959582340237      -0.279070966843468      -0.317742404601831     
  0.447142450529224      -1.089978505910665E-002 -0.381030530227929     
 -5.953470669852649E-002 -0.495519875782699       0.220753425071843     
  5.505560215289836E-002  0.202278358910577       0.340137269350882     
 -0.477045962240087      -0.109405238470792       -1.04713647801975     
  1.748395627227300E-002 -0.918612401752039      -0.544064294971908     
 -0.510525244575079       0.602024869167367      -0.224239957499595     
  0.201420500395660       0.381361853330483       0.718625593718696     
 -0.385215948019538      -0.220401041702574      -8.912086090911620E-002
  0.148485673779392       0.531941737649098       0.428072996695236     
   1.07126470696998       0.685083644291137      -0.837208168327038     
 -0.232392799370876      -0.320110543860152      -3.728615952836200E-002
 -3.451622411671900E-002  9.413646730726083E-003  0.188893169664130     
  0.272745441136870      -4.783801992756167E-002  -1.00792995285704     
  0.296218643464145       0.120186611593321       9.972990436963289E-002
 -0.134960253618288       0.132133021973821      -0.120186934069339     
  8.749331255214737E-002  0.198399701718442       0.858276494348922     
 -0.480236148988704       0.169891432476955       0.219798414697403     
 -0.436971788815768      -0.269216703187468       2.928039925421222E-002
 -2.841247497744594E-002  0.339416315262527      -0.591697273624835     
 -0.497160382768323      -0.433411365788008      -3.090865549251577E-002
 -0.728736639491457       0.126646499720787       0.234814939439513     
  0.250788063593249      -0.492031269582383       9.490537290119247E-002
  0.629614740633892      -0.240710250409068       0.391761411878068     
 -0.860630773650196       0.307767207278175       0.273326562759226     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.5744012934785       -14.6653811308563        2.40582198940170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.5594944412394       -6.74249950477603       -6.10516752399348     
**************************************************
     Configuration num.    670
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.207968931830006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03468710559829       0.261789307520608       0.142412499729544     
  5.267334811522628E-002   8.19851915647668       9.199264929844699E-002
 -3.646683432820003E-002 -4.168851461657668E-002   7.75826457768643     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98486739102356        2.72921547968476        7.07176988937138     
   3.05280158510193        2.46847774573050        7.10874549685395     
   7.15424210709575        6.61318446756971        7.22182718707840     
   6.60711349218512        2.06832429769890        3.28185912406108     
   3.03117829040107        6.63800026229045        7.04529842524389     
   2.59634767871257        2.03823172072997        3.12252054622592     
   6.56906291318760        6.22394171764490        3.23832242900099     
   2.62698356753647        6.15719132128990        3.14104805621226     
  0.847737763463123        4.28880590303902        1.16648904330607     
   4.76277097034942        4.42971261908090        1.27156878452058     
  0.804194434722515       0.177156275803798        1.19246242071355     
   4.78949858700369       0.290974585919933        1.18041504148012     
  0.828392621449571        4.30929795300006        5.08037406075567     
   4.74477764653221        4.36319935602365        5.12853655473369     
  0.706329686837141       0.173691504292128        5.05816884107671     
   4.77987494865344       0.262861472151106        5.11905694982325     
   1.01831602913425        3.88391498668069        7.02190130040052     
  0.445967161298300        2.10746745410133        1.42313475420690     
   7.00472938893230        4.83130438970535       0.981932998829048     
   4.49921370796799        4.66317943818172        7.14894622023936     
   5.17483861065789        2.54563503757630       0.929339100808403     
   2.71898188086987        3.80349140139421        1.53731488605058     
  0.243265776701509       0.327029046297164        6.93742805685393     
   1.32292037226955        6.49909353793019       0.981106022818158     
   6.73849450606770        8.05443608148473        1.59895546150376     
   4.97351597547972        7.87622752948926        7.18084200191060     
   4.46907983452934        6.29711251856307        1.65324519509967     
   2.92016345418912       0.646300369453195       0.836169285402937     
  0.537592632217284        4.68034790101725        3.21170734022450     
  0.345738199547022        2.04187582882036        4.74798317708182     
   6.96061473187264        4.84474485636907        5.57697525035347     
   5.21648330140014        4.09972902156411        3.14141097523931     
   5.24280089696389        2.45584585138921        5.38449385331269     
   2.74138266342869        3.94055617094582        4.78160596960869     
   1.26230360500791        8.12005490869619        3.27721772197078     
   1.29695467491109        6.53945411020160        5.44227208562478     
   6.74491021068343        8.09152066922582        4.82012584007253     
   4.55640841198336       0.757715939410084        3.10643816174609     
   4.37617925181857        6.28776358064676        4.76305637472116     
   2.99578432720510       0.635113803915824        5.43084102703394     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.507547538706     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.105433614104443E-002 -0.187603345647759       0.515383999347083     
 -2.715098918283536E-002  6.287953635133778E-002 -0.416732861315400     
 -0.490759527186955       0.580642786462275      -0.407991923098943     
  0.279842250899276       0.408130677812032      -0.864051950120962     
 -0.387458659266536      -0.335455221271535       2.194559059591342E-002
 -0.442748644024111       0.370530177240358       0.499017706324824     
 -0.218827006483274       0.388292519374102       0.163929274802123     
 -0.229627600001120      -0.186308144991036       0.594067768233232     
 -9.919553067689990E-002 -0.531155354745315       0.959117270577772     
  0.794881956341426      -0.644817660080391       0.311794243284445     
 -0.378234096697682       0.385453803820412      -0.470068874633793     
  0.654727454181934      -0.174225437957235       0.425770879199939     
  7.877624893669620E-002 -0.320986639202087       0.217800310914529     
  0.519637952067746       0.291713876304995      -0.314279242709109     
  0.407472028829607      -0.330835921934921       3.239155528668007E-002
  0.970534357225384      -0.320612045551359      -0.330831796866653     
  0.562800424603962       4.717602037919248E-002 -0.363182360043179     
 -2.265218312946914E-002 -0.658634632687792       0.308510857433784     
  0.138404704153950       0.203206213341574       0.275825413286507     
 -0.450168528356797      -0.194331824164988      -0.980189938802424     
 -2.487404114210164E-002 -0.506392446709860      -0.459913283751425     
 -0.414014375278357       0.743555757808543      -0.231936002765842     
  0.206162301855882       0.357262559031950       0.467450705495304     
 -0.507012901767426      -0.312507401086811      -9.937438297402509E-002
 -1.817869673694492E-002  0.330523705858510       0.299076023198529     
   1.18084339075739       0.653920793945715      -0.712084676050701     
 -8.506751266586571E-002  4.174236112930387E-002 -3.689338932565138E-002
 -0.211440901502348      -6.870637669742219E-003  0.262433591985349     
  0.351842423215685      -1.682512326641090E-002 -0.893198987807347     
  0.216855343889836       0.272159605768430       5.804810266555160E-002
 -4.948561325658443E-002  6.268056107389921E-003 -0.357180624153625     
  7.993952810185943E-002  9.676107264539403E-002  0.840038735802128     
 -0.406829576496315       0.152184084384313       0.406832931065480     
 -0.537202054642927      -0.173503431198790       5.283893511923185E-002
  1.516468108753874E-002  0.456920050205901      -0.872337077349722     
 -0.509594996530491      -0.680236550623140       6.394765301236754E-002
 -0.629367966153388       0.153587166204561       0.269984712586766     
 -2.225512781958455E-002 -0.424909149733196       0.283759424490186     
  0.565552931469721      -0.307452238312280       0.367250910710278     
 -0.914218914550756       0.310846343049696       0.129417617509051     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.4036741221973       -12.4514150693490        5.43056300782611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3225556584719       -6.21882407653411       -6.30488792043055     
**************************************************
     Configuration num.    671
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.207968931830006E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02813001865935       0.261734092872795       0.141745612497678     
  5.267512409529408E-002   8.19778020967927       9.058613536993296E-002
 -3.645651300807108E-002 -4.167671538823972E-002   7.75606873223348     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97581711463319        2.72179001229264        7.07904120427253     
   3.04673466217737        2.47852456184766        7.10400877876768     
   7.14348796015717        6.61579930058565        7.20816405254953     
   6.59843938629609        2.07904676714914        3.28061124142920     
   3.03067791849098        6.63087498412158        7.04790723684613     
   2.59457398684653        2.03714293195433        3.12085648603959     
   6.55889003500480        6.22956055434521        3.24053166881999     
   2.62992585145339        6.15683144087823        3.13270511016426     
  0.843444709782722        4.29519740968272        1.14435650476628     
   4.76810430987570        4.43675014367097        1.27191639577740     
  0.808021558709822       0.177318800113758        1.18616620123398     
   4.76826738389581       0.295997996839629        1.16923217729057     
  0.833398766294035        4.31085609374695        5.08473533118252     
   4.73560930463539        4.35422766325215        5.12855953543216     
  0.701675871057523       0.171099990158977        5.04746727600268     
   4.77798217837640       0.262501466001489        5.11466473638088     
   1.01036248290944        3.88431105059679        6.99747192366119     
  0.436999892661805        2.11167749477138        1.40197913108326     
   6.98421435250215        4.84039501589383       0.990172743923589     
   4.48342084496172        4.65945754403510        7.12846591210534     
   5.16794521309439        2.51416873623854       0.908764869781216     
   2.69951955070814        3.78483744222315        1.51915868071490     
  0.249233150188034       0.325282034337369        6.95656271423417     
   1.34215002916196        6.49734106767153       0.983886210384419     
   6.73820716792483        8.08471987965167        1.61819953333395     
   4.97853217790595        7.88527339540243        7.15687771769533     
   4.43731915523635        6.27034219797229        1.63421267135657     
   2.91552502931491       0.647271274222155       0.824851673812503     
  0.528793055743586        4.66577934733088        3.19130996524621     
  0.354751132294555        2.03629461369997        4.74930543030564     
   6.95009360089119        4.86176515791822        5.60605396201716     
   5.21118383154359        4.12109779349532        3.14650915193041     
   5.23112063422390        2.45708785852604        5.35025476058652     
   2.73554132763018        3.91673598264989        4.77702392799960     
   1.26262962551968        8.11739142146847        3.27558381992335     
   1.30368309949594        6.54566223331378        5.42537435048365     
   6.72003023238171        8.08744283127174        4.82679629799530     
   4.56934173038751       0.737479854189338        3.08770552434154     
   4.38759747795289        6.28746775203900        4.76675850151217     
   2.98907601081155       0.649956889946539        5.44813648662215     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.527580261420     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.902687203512206E-002 -0.239613840185632       0.402671598324863     
 -5.572586927422885E-002 -7.968285681634193E-002 -0.480193390312231     
 -0.502810719081866       0.696422782475615      -0.285588101022126     
  0.342361296255013       0.302242984611131      -0.964858931396810     
 -0.353070184020857      -0.167334477370931      -0.149049157839816     
 -0.420740909539315       0.312335981819782       0.507028078687180     
 -0.119972995006308       0.451391147155433       0.144756470969705     
 -0.367403409654739      -0.235242427777350       0.742201420951072     
 -0.150388836157425      -0.565958328484128        1.17449346233930     
  0.697944719810605       -1.12031362185620      -8.061455264361629E-004
 -0.476942384890243       0.433955599164578      -0.425117410988717     
   1.10921166612416      -0.148269648219795       0.424293839619689     
 -0.128469856442015      -0.276836116378742      -0.121851981801460     
  0.567847439885397       0.467364281234926      -0.413946246121436     
  0.452293773168698      -0.278404495967113       0.302917296389166     
  0.657529144299480      -0.274890945439564      -0.285384250118984     
  0.567590912059400       8.800487350647838E-002 -0.114830506552154     
 -5.855040725518187E-003 -0.672915162162395       0.364555193791057     
  0.191298959756156       0.176361948765984       0.161001357401206     
 -0.384014396132097      -0.270397939060885      -0.683855545239956     
 -6.301681985637930E-002 -7.515405241617426E-002 -0.291448649968676     
 -0.228375914705923       0.814666434636133      -0.185668544717210     
  0.191760061800163       0.304986547925657       0.139748779070551     
 -0.599880956113555      -0.333390209022402      -0.120358381410955     
 -0.164499701362277       0.114322978571856       0.175962508047250     
   1.09823628795399       0.556780153057922      -0.449115677005421     
  6.617767329708346E-002  0.402058350359225      -6.292384755056248E-002
 -0.298837557802758      -5.389749084090486E-002  0.320081719791116     
  0.373325448506575       2.074325301310314E-002 -0.600993974702007     
  9.888545612592424E-002  0.306717833112399       7.894775019031490E-003
  8.160445406069898E-002 -0.131278708958665      -0.590372209137999     
  5.150256156871300E-002 -3.245202323945203E-002  0.702006421968561     
 -0.299607994241288       0.110532806224859       0.558496205111568     
 -0.524381872644769      -4.692351538176223E-002  3.630279763780858E-002
  3.678957200167887E-002  0.495204694506871      -0.977432607036717     
 -0.524470736682983      -0.796888357369840       0.120747729356258     
 -0.337937921534691       0.176755111835676       0.264679949076160     
 -0.299119695482514      -0.315711527000417       0.453323516926441     
  0.405670537771103      -0.330412078943296       0.276606785827558     
 -0.743911604491283       0.208272321438229      -5.274324357827650E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1267413699434       -10.3326035324777        6.35613351594847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8414475067072       -5.64883222474835       -6.75082355016858     
**************************************************
     Configuration num.    672
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.216065861933462E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14573045017184       0.446317631918679       0.180315668662317     
  5.287196179077502E-002   8.19625931661863       4.628540541539267E-002
 -3.628733885366312E-002 -4.148331721351155E-002   7.72007718339605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02497847965183        2.91977581070891        6.97847948397545     
   3.04533492323274        2.62907751006513        6.92344903469085     
   7.03391850605495        6.95675342795377        6.98131358469838     
   6.62446717694047        2.24923918813128        3.12153498172991     
   2.88608137150193        6.79553286401426        6.80227957557802     
   2.33198112696646        2.30546468824185        2.85730182187988     
   6.58809958084147        6.52678935918737        3.04466243211530     
   2.60292591059774        6.18270204782064        3.02586697500757     
  0.733746174731242        4.45661568224941        1.08583512300095     
   4.90001449308100        4.61898552967835        1.13348294919578     
  0.711537886603228       0.253874622797392        1.04082852530197     
   4.67803346844641       0.444508301906292        1.11350343984623     
  0.760338965853247        4.32978577414022        4.97351893490980     
   4.82099712874893        4.50141956900624        5.00887924742800     
  0.641662979198270       0.248997137782815        4.88668395940080     
   4.73093690963151       0.488077141125536        4.95962387640415     
  0.986158300962512        3.84218194825247        6.89330359761284     
  0.383602611481532        2.11317288905062        1.34680113014941     
   6.91795758329805        5.10446237743972       0.825537088741378     
   4.25289805406924        4.73114410979870        6.83488158518634     
   5.07737640785038        2.72443593348822       0.783871261679214     
   2.61120355593478        4.13222435053490        1.38175680166773     
  0.256491996713768       0.497276935994573        6.79772748992069     
  0.953832660439770        6.52384057865975       0.729934295263570     
   6.59876782880264        8.47728350869446        1.60745259708272     
   5.02023673339278        8.19074534814784        6.97517509967885     
   4.52002070070540        6.43475066510803        1.49067057938671     
   2.78276339779800       0.683880144805116       0.730553721570072     
  0.537206006705273        4.82450526097119        2.98840533526576     
  0.372650873646227        2.14783548621061        4.54671409793277     
   6.98928170449777        5.01156194656698        5.46204908338525     
   5.37785423644295        4.30039193536987        3.13326674044918     
   5.15753534401679        2.53113587790570        5.34029308024865     
   2.59442129261750        4.19100191167969        4.46665257103548     
   1.20082151184858        8.15461524369356        2.98042830834957     
   1.05914033186167        6.56412073312923        5.38209567527983     
   6.70357583728779        8.46112978315639        4.73446159795064     
   4.39276721018361       0.850855402406607        3.04148863338445     
   4.38269839320988        6.38470581643832        4.63828564423623     
   2.87065389968321       0.796468737122007        5.32883665350994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.507208889620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.241117454150537E-002 -8.933602765061620E-002  2.141460585341017E-003
  2.733854058092062E-003 -0.561827015325763      -0.365253346227564     
  0.394818662168743      -3.349145523528265E-002 -4.086402735046368E-002
 -0.508735750386182       0.133387428749019      -7.637067902393614E-002
  0.362718620498153       4.724858224683037E-002  0.543071659899809     
  0.704008292819428       -1.00483246002416        1.22082182613106     
 -0.240820693820972       1.015001880341295E-002  0.679467987808167     
  0.182778565468213       0.497961575394416      -6.776869624631437E-002
 -0.366781661933519      -0.376795578559280       -1.11128542678089     
 -0.632066747787140      -0.795304378289550      -0.207160987433353     
 -0.184937328176741      -0.646911868244835      -0.614131236791017     
  3.239260196609570E-002  0.223581264359258       0.531748539598799     
 -0.701418438468332       0.359220404428546      -0.519495791192949     
  1.998946477352046E-002  6.708306718468052E-002 -0.533496513273992     
  0.661587170569460       5.581023910384120E-002 -0.151881970843744     
 -0.360472568059895       1.035296186894087E-002  0.199329552616611     
 -6.494275125334886E-002  0.290658560503749      -8.761992451162094E-002
 -0.385897049295213       0.515082483921299       0.298260750156786     
  0.564764520830397      -0.127305095246434       0.301486675022829     
  0.232085597105624       0.444943319875881       0.660862956476392     
  0.366163247256452      -9.364494081165115E-002  0.109449295077207     
  0.253635107918609       0.229233564134338       6.904995812003287E-002
 -0.352394906135649      -5.752452411315118E-002  0.285188562650700     
  0.301720500741160       0.443269437930978      -9.584882405228971E-002
  0.685379055159789      -0.273021232463103      -0.371914844693763     
 -9.009866019711961E-002 -1.374064115175055E-002 -0.179841195377864     
 -0.166322773003132       0.347207620739195      -7.338005619727393E-003
  0.472467387716901       0.129540438140023      -8.172230223565195E-002
 -0.711082383365536      -0.162748315875315       0.111052715563900     
 -0.243295931283103      -2.252275668514020E-002 -0.217502417888347     
  5.158843677142729E-002  9.298354743752418E-002  3.097566313989662E-002
 -0.179943249699994       0.115336808602707      -0.354591679041727     
  0.141608609476818        1.17039285229413       7.630788380405194E-002
  0.405736745892388      -0.662423843833828       0.613479605460859     
 -0.429740705913741       0.219874967524167       0.651862919469554     
 -0.180882148387064      -6.767628372876346E-002 -0.711529181970259     
  6.300380765073192E-002 -0.612107674319743      -0.278979987629302     
 -7.084874869604152E-002  0.263910175779313      -0.341677742730609     
  0.358409631354437       0.363746062575033       0.209656911889537     
 -0.247802860176455      -0.486679236676819      -0.102613167288440     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.67857884127537       -15.0946928372133       -2.13399871082423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.12313909834323       -2.73142286267768       -7.79382229325134     
**************************************************
     Configuration num.    673
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.216065861933462E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14410246037836       0.444006017922522       0.185342012243170     
  5.285997827958930E-002   8.19933156169618       5.311900607354923E-002
 -3.629574956869983E-002 -4.149293225751326E-002   7.72186655046729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01547074853522        2.91688575280505        6.98221852411330     
   3.04628418234663        2.62227242870581        6.93371170692838     
   7.03080949786895        6.96576667109630        6.99926830733483     
   6.62086202586495        2.26092241658649        3.12610366873596     
   2.88932576506857        6.79663241053489        6.80685414604472     
   2.32765869488388        2.31110535904721        2.85231283822182     
   6.58945042037059        6.52660388105995        3.04718675412333     
   2.60190935371334        6.18908727508600        3.04020125870445     
  0.719857147411528        4.46560986497675        1.08550972000594     
   4.89473105450773        4.61305525116060        1.13242843470194     
  0.711671118471056       0.242672511259265        1.03507757208622     
   4.68318477787771       0.442223279583928        1.11310918772132     
  0.758106441791002        4.33391113457342        4.98194369007060     
   4.81187054399557        4.49963485637982        5.01156974802335     
  0.651063301684468       0.247936482454486        4.88570590834054     
   4.71903328365754       0.485907853323604        4.96056444441881     
   1.00611518745481        3.84787568758270        6.88725820152117     
  0.380450805897048        2.13660830672683        1.32712683014659     
   6.92180322143926        5.09063578648126       0.839594031396061     
   4.27769874952591        4.74291466225843        6.86441931107901     
   5.07971584151355        2.74406089057684       0.788229321000826     
   2.59932415866828        4.12509276596589        1.39255201527045     
  0.262548015745822       0.511267787478973        6.80122788238497     
  0.936821532835439        6.51426414221630       0.735699585720968     
   6.59134381656632        8.44384886386794        1.61046073884649     
   5.01743070235641        8.21997662671482        6.98352461939203     
   4.52445843523405        6.45268401441623        1.49168104399211     
   2.77279945969028       0.680971773408541       0.735351775558189     
  0.548087133459593        4.82956064607260        3.01034279246497     
  0.360590935222487        2.11671127077948        4.53287802106043     
   6.98577995483594        4.99941529304602        5.48895411169834     
   5.36760658556785        4.30516814892995        3.12101421410451     
   5.16757069203416        2.52385227979093        5.35743904713404     
   2.58363313318809        4.19297210420616        4.47239655989074     
   1.16833613859001        8.12784786442404        2.99646618665343     
   1.04979965001215        6.57818943391161        5.38278953224364     
   6.69573783648846        8.44768191098668        4.74043279066354     
   4.39776896902268       0.862454387727004        3.05236180983035     
   4.40526064225548        6.39181888818253        4.63425586139920     
   2.85906285607284       0.777074990459631        5.33700679606543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.536364171850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.947349719419242E-002 -2.266031819059258E-002  2.192972695562053E-002
 -3.580496794279547E-002 -0.511190702122710      -0.383386188754957     
  0.314293255924935      -8.729368504823420E-002 -0.185620684832970     
 -0.444095479398889      -5.201636072285753E-002 -7.972062119746005E-002
  0.297404889290506       4.361489917879142E-002  0.571439317629341     
  0.586995627368633       -1.02455367740909        1.21175794191294     
 -0.220047801581702       4.344201272748639E-002  0.806789805982102     
  0.194217302600386       0.452147039456108      -0.186372823091077     
 -0.172315442461872      -0.566664471733518      -0.992540659703381     
 -0.633565209639783      -0.304654661222204      -8.123275422971564E-002
 -0.268677263504163      -0.288951049431282      -0.479192350348186     
 -0.177647510816838       0.178702612384261       0.631472976181294     
 -0.788761131233870       0.355047629820037      -0.487540937058016     
  0.142974871611021       9.407327488202273E-002 -0.448680740624138     
  0.470090268269438      -4.497399334011799E-002 -0.108248193872932     
 -6.787834158029413E-002 -3.220521531892463E-002  0.174283895978518     
 -0.138853931011216       0.296096241821647      -0.101012413382652     
 -0.345225840065683       0.149851317497724       0.431910776787673     
  0.556091084645882      -3.042310179899795E-002  0.252905461669091     
  0.102907501971761       0.385424496262412       0.396664826772765     
  0.328117799188701      -0.430222311558205       0.104240222715139     
  0.268007551666736       0.309526071514116      -2.932309111541168E-003
 -0.352726809983942      -0.183545184842113       0.298863303859250     
  0.375734712707816       0.525597642643856      -0.147994419219761     
  0.747803235962191      -8.358701561180541E-003 -0.410607320430147     
 -8.554836527362983E-002 -8.947772315828945E-002 -0.192315309027496     
 -0.236734099052112       9.186671983043493E-002 -3.674762581372644E-002
  0.602271602017165       0.131283839273268      -4.894198231997336E-002
 -0.825760605367651      -0.194781552050318      -1.896827632389328E-002
 -0.205183730630328       0.288225528103597      -0.235920244992965     
  8.180810385864662E-002  9.661171867487633E-002 -3.070140164417085E-002
 -0.210531117905588       4.744935430685584E-002 -0.173088201550817     
 -1.448701839086094E-002   1.27075369415020      -3.695706779966662E-002
  0.649270067965491      -0.665721556864978       0.645696969725252     
 -0.319381782240410       0.340060123183030       0.383239326220888     
 -3.641053257145861E-002 -0.194994969689343      -0.538285420988574     
 -8.865024415332639E-003 -0.518227366904760      -0.237277245037042     
 -0.118736195983562       0.291033268368228      -0.472590847530766     
  0.211187315164489       0.272336835184373       0.314503087249385     
 -0.246692621561833      -0.411044794991553      -0.111566576980756     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.23617822313259       -16.4458331205002       -4.02090628247788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.25133864676982       -3.71721755532024       -7.69420675815335     
**************************************************
     Configuration num.    674
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.216065861933462E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14271194345486       0.440541413656585       0.190241977497953     
  5.283930327967223E-002   8.20120994832428       6.015810309315003E-002
 -3.630352426786686E-002 -4.150182021463365E-002   7.72352060611126     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00587072558977        2.91286482403141        6.98619361423474     
   3.04703723172402        2.61344429499765        6.94348555220282     
   7.02841453058417        6.97263947993416        7.01677218495274     
   6.61662098309657        2.27165432448459        3.12991038385439     
   2.89317667388722        6.79634646080291        6.81173203675962     
   2.32464609258681        2.31362469765777        2.84905865249159     
   6.59037630961996        6.52466426753649        3.05107269310067     
   2.60155975826467        6.19441706778098        3.05481616900717     
  0.705598687470500        4.47171373313236        1.08152299473472     
   4.88772825244096        4.60440058596741        1.13108160519751     
  0.710531937919659       0.230654797918935        1.02739629093538     
   4.68821213231006       0.441479214946142        1.11541296710267     
  0.751497414419233        4.33942409533655        4.98784729854663     
   4.80257501014878        4.49670168464302        5.01239753611138     
  0.661717624060417       0.247374101195238        4.88489553381623     
   4.70698984665761       0.482900793328984        4.96225340669849     
   1.02330936134035        3.85610497624098        6.87890918466569     
  0.372823078681460        2.16063434610390        1.31388408304676     
   6.93365693104668        5.07507218252265       0.857321266157291     
   4.30375086393553        4.75861257077439        6.89809179628382     
   5.08687614067388        2.75637204621453       0.795377193367848     
   2.59037066197044        4.12301279271670        1.40267589034395     
  0.262906466691041       0.522641125400998        6.81021898409654     
  0.926167889778396        6.51117669289804       0.737215971115084     
   6.59664380795893        8.41023535338224        1.60625687004393     
   5.01246026960754        8.24589858927259        6.99009185073199     
   4.52496449786012        6.47036783837655        1.49136171137150     
   2.77265421189809       0.679177285635355       0.739494388530292     
  0.544752265711696        4.82876987822832        3.03271301882061     
  0.344529376604184        2.08985802916815        4.51584061913383     
   6.98289561062968        4.98694154241594        5.51404133940481     
   5.35304626648457        4.30981302994889        3.10703391644142     
   5.17649494353023        2.53541044534454        5.37444094217650     
   2.58368679793189        4.18424622866414        4.49117771350553     
   1.13331116267291        8.10498156689567        3.01636751441650     
   1.03976874952293        6.58793387789954        5.37441176488200     
   6.68834686488250        8.42670554808496        4.74338048606011     
   4.40159300978493       0.879276043745554        3.05415673464715     
   4.43213111672315        6.40079582746181        4.63474422066534     
   2.84405293457646       0.751915022736306        5.34260915264537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.605015286121     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.167916066649455       4.415696942757386E-002  5.841407875373335E-002
 -6.725579933264020E-002 -0.400618162954783      -0.402858630508881     
  0.216030494441695      -0.138158424275849      -0.315493799442302     
 -0.360606543024607      -0.187455337883008      -0.104850499875265     
  0.243355833585345      -4.938468945467856E-003  0.607663808657607     
  0.447426322158431      -0.971323156350864        1.18673507234459     
 -0.197833794222452       5.625583726759106E-002  0.911011017352179     
  0.160907588015661       0.351423708308731      -0.252678707889253     
  7.174158135728963E-002 -0.721326242849644      -0.806245126120708     
 -0.605189659926994       0.190782601591785       7.514582899962800E-002
 -0.344518768964217       8.079664563291564E-002 -0.272831949555526     
 -0.221860931923560       0.100488044116036       0.635559356040151     
 -0.720556190913407       0.318945212580284      -0.438912075074255     
  0.232573911078874       0.197476750105506      -0.312632992752813     
  0.246942470845770      -0.132027626926533      -5.272019356046007E-002
  0.222676546106285      -5.863004551056700E-002  9.344670792610250E-002
 -0.181932150297791       0.268201834812529      -9.149575427812638E-002
 -0.259924598459877      -0.171509214276559       0.517622242885727     
  0.427014096038535       7.781805148090121E-002  0.166639546887839     
 -1.343024148619106E-002  0.294115060802130       9.384394504021797E-002
  0.263217821437416      -0.722598290099874       6.240598053106227E-002
  0.250352662204702       0.345782574302660      -4.606041195736593E-002
 -0.310021151525081      -0.297650893342354       0.204694693319302     
  0.452744507009752       0.499765890658506      -0.171613928831589     
  0.665824692336532       0.232762767591411      -0.425533219085849     
 -6.584004742553974E-002 -0.134798947651484      -0.195487188471688     
 -0.293304113262089      -0.142032302995854      -4.200794905984809E-002
  0.579869266178497       0.148399196702527      -1.174641670282207E-002
 -0.771283480110582      -0.198663543250677      -0.158152524026808     
 -0.142722062398640       0.547714452490627      -0.203843648991886     
  7.676638438429072E-002  0.113597018318351      -8.454869551595851E-002
 -0.228120212409661      -1.172592890780213E-002 -9.444206708778104E-003
 -0.176780843182037        1.14630025996525      -0.160029295441870     
  0.714485156287143      -0.588585603814484       0.583029503655827     
 -0.152648873446468       0.395198354506695       4.445672893755978E-002
  0.122950429613460      -0.313059226539031      -0.316369351467096     
 -0.124636963405056      -0.360111818317957      -0.157465933824914     
 -0.132466805387336       0.282741218418915      -0.432547138515175     
  2.088409657532368E-002  0.162173018416538       0.364549097701639     
 -0.207412878783505      -0.297290033542953      -0.122723354997389     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1078930557085       -17.9709117068138       -5.88723037971355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.34834201256328       -4.48615697188237       -7.88030786210240     
**************************************************
     Configuration num.    675
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.216065861933462E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14185880378081       0.436411226667225       0.195468543828891     
  5.281159767016351E-002   8.20171491156274       6.679742625031616E-002
 -3.630976099524935E-002 -4.150894997802819E-002   7.72484746055330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99673658835322        2.90638985913608        6.98985713180654     
   3.04744415087523        2.60316185387734        6.95281774238694     
   7.02730634567600        6.97642114267303        7.03370181359636     
   6.61225476982978        2.28182419547077        3.13338786175232     
   2.89721403462326        6.79489214488226        6.81718055037921     
   2.32329765523219        2.31416277294736        2.84728149165005     
   6.59122195655380        6.52104526837664        3.05664239541628     
   2.60216886032132        6.19925950085715        3.06916895871790     
  0.694011212822878        4.47412158587505        1.07331444936515     
   4.87886597358855        4.59604574751551        1.13058296666000     
  0.708269948148353       0.219631288743735        1.01937330386735     
   4.69322428031211       0.442037855730351        1.11975404891703     
  0.743052290724147        4.34587039082073        4.99159181203684     
   4.79285846729996        4.49146218085515        5.01070765975102     
  0.673374121816584       0.245591879204855        4.88384448041749     
   4.69535779952032       0.479238954945961        4.96394561142106     
   1.03783467310178        3.86445802539978        6.86748980156969     
  0.362725912147191        2.18211714587142        1.31086167047651     
   6.95038409529382        5.05911313829134       0.875839698273957     
   4.32935365885545        4.77870797713266        6.93371001984194     
   5.10022318190574        2.75685981905389       0.802402431388860     
   2.58649770715028        4.12455522373761        1.41177790540720     
  0.259402854552634       0.530593719726830        6.82292170807655     
  0.920836710151125        6.51428711570748       0.735336024671944     
   6.61153017927729        8.37927850241984        1.59411664127691     
   5.00849105373526        8.26702016400073        6.99321157953244     
   4.52053994771658        6.48517431753310        1.49054296311718     
   2.78196939434765       0.681259744731541       0.745218809381677     
  0.531323281101536        4.82419285835142        3.05282107519914     
  0.326661074905907        2.07227106611301        4.49695353774247     
   6.98125575382925        4.97444187458202        5.53792890021478     
   5.33749969988999        4.31137898965663        3.09268588401125     
   5.18251579107991        2.56207005133610        5.38819627101819     
   2.59443616071770        4.16720859155377        4.52015462005453     
   1.09695670511510        8.08535344608105        3.03575474893909     
   1.03071503948086        6.59287908993092        5.36143863819991     
   6.67954167298465        8.40005506778458        4.74430724085898     
   4.40267388333374       0.904106574760227        3.04908757014336     
   4.46092142318643        6.41009355184521        4.63908498785337     
   2.82708092297928       0.724077074640728        5.34485844370748     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.674254072816     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.276472045876348       0.126022446821393       0.105387104230180     
 -7.940983778665409E-002 -0.247882546089005      -0.436940058119032     
  0.100967090725031      -0.186655068275794      -0.436540503898995     
 -0.268764133797071      -0.278537145787597      -0.153738407905893     
  0.215032303277787      -7.822762021539083E-002  0.652957379190167     
  0.303411453090238      -0.870234146350208        1.16368380983699     
 -0.167141288491707       6.257943490232057E-002  0.976401387888262     
  9.217406687117911E-002  0.222313940734562      -0.287403861860856     
  0.335290660085114      -0.813796824817148      -0.574650812106481     
 -0.529646966738500       0.512115011977060       0.225385021926845     
 -0.410491421472389       0.417423103531551      -3.159886233987619E-002
 -0.128641696250111       3.323456179088626E-002  0.558319800730571     
 -0.548998127262449       0.239951431676632      -0.390113329778707     
  0.294377810900460       0.383074523438940      -0.144393334512015     
 -3.214244698076965E-003 -0.111235707050411      -4.412354634327816E-004
  0.478684224535384      -8.127337609066122E-002 -2.767883916193576E-002
 -0.201671203853397       0.218133614845852      -1.951867120231574E-002
 -0.145104646246384      -0.414022263786819       0.524820816646756     
  0.202570248412005       0.183336316194982       5.988495301795797E-002
 -0.121613596818054       0.175676056528844      -0.232462687484210     
  0.162051113155681      -0.840494115035059       6.434024425627187E-003
  0.205897628341195       0.346907904990169      -6.940019752344320E-002
 -0.226826962025267      -0.383443345106864       2.389696977541430E-002
  0.535288936645125       0.367609427979079      -0.178715299398199     
  0.473425033748685       0.412874628947091      -0.389434378806598     
 -6.216424349404098E-002 -0.152481465364263      -0.175177990447994     
 -0.329086546983857      -0.302745888805307      -1.466806850774935E-002
  0.423880523610961       0.159701071159113       9.389510242104200E-003
 -0.587182844423802      -0.181147000290740      -0.290299597664066     
 -4.943373159836882E-002  0.656083474270535      -0.112552528199102     
  5.311635223063573E-002  0.143488174843673      -0.140099379228385     
 -0.240527861840668      -3.023718201620816E-002  0.126438663981731     
 -0.319563808331732       0.852276577141065      -0.261746827121698     
  0.618176344101693      -0.445862901205015       0.442765241635003     
  4.773052864054723E-002  0.394699514369363      -0.290515109213879     
  0.273307471967103      -0.415575186247478      -9.601424991720724E-002
 -0.235934460989545      -0.158614225962914      -6.393717038461211E-002
 -0.103254715376879       0.210392802319467      -0.267680979667496     
 -0.196162238333763       3.927862620754376E-002  0.354505739477213     
 -0.141783811942837      -0.167916552715689      -0.127916062084237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5804008725222       -19.6922280309580       -6.97586285861922     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.30203478961072       -5.04348427737698       -8.12357149883070     
**************************************************
     Configuration num.    676
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.216065861933462E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14080376952915       0.432481242299362       0.200460251877497     
  5.277945902683451E-002   8.20146527560177       7.333931820675790E-002
 -3.631665789107916E-002 -4.151683443928308E-002   7.72631476484722     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98853024264938        2.90005622297888        6.99359292935782     
   3.04643776095021        2.59294370326733        6.96171801031505     
   7.02654217515720        6.97891655163440        7.04939656274615     
   6.60645547750494        2.29159836101635        3.13715399476419     
   2.90115040658983        6.79332848537854        6.82376576087477     
   2.32329067577834        2.31327601872888        2.84708082497714     
   6.59181871292996        6.51694936276703        3.06436445778139     
   2.60210061516339        6.20466386456702        3.08408041588338     
  0.685070269754817        4.47261848238005        1.06102890172978     
   4.86709740742725        4.58888449268856        1.13251911580032     
  0.703236358176655       0.211107551948958        1.01276011512866     
   4.69869961688073       0.443242201890717        1.12663487729245     
  0.732913006124582        4.35349070118639        4.99442089189868     
   4.78396132774970        4.48753924284179        5.00816295226393     
  0.684622154857430       0.241499437737647        4.88227426415007     
   4.68575640287359       0.475655003457423        4.96558324765927     
   1.04899547705655        3.87402771991633        6.85485710998182     
  0.350657088746415        2.19705681492668        1.31620923794448     
   6.97091627222115        5.04399232339177       0.893879453879283     
   4.35282658550124        4.80316885218152        6.96702218953329     
   5.11692852758284        2.74435426673894       0.808610044219719     
   2.58685423366092        4.13057561445136        1.41788183860052     
  0.252056366454106       0.531805054683767        6.83619878325644     
  0.924050733877570        6.52201353483092       0.730124268037409     
   6.63148997992788        8.35296782352519        1.57473193291189     
   5.00234355903963        8.28521470499979        6.99511743138089     
   4.51186065507437        6.49306614693289        1.48826129286061     
   2.79869125967926       0.685589750925463       0.749994002869800     
  0.509942297123545        4.81353394829071        3.06958471554915     
  0.306822221284205        2.06593008897536        4.47557741917702     
   6.97988998160533        4.96327778775756        5.55878829671124     
   5.31901809208511        4.30971980470908        3.08109247824924     
   5.17966334264698        2.60306340336930        5.39671917944966     
   2.61387453170569        4.14378555607214        4.55660238873277     
   1.06297500616212        8.06792834778389        3.05142460257943     
   1.02315941692657        6.58736936974810        5.34585713583579     
   6.66553441776402        8.37300898765253        4.74602783131743     
   4.40088060911612       0.933979777661160        3.03927402970986     
   4.48693235303431        6.42039528598519        4.65021660094448     
   2.81175003910913       0.694623662544163        5.34512042773185     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.717306827566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.331650483460534       0.198220655421957       0.145400418175092     
 -5.072885186705393E-002 -8.146186972336764E-002 -0.490934217519121     
 -3.072519131943962E-002 -0.236192314628633      -0.532346064874641     
 -0.194209655594102      -0.307455577284856      -0.226643577248867     
  0.218256232635315      -0.168042972823678       0.716209332950935     
  0.171741016640924      -0.715965689397028        1.13792405572556     
 -0.144051844155207       5.233636388606005E-002  0.987663272269588     
  2.556279875759445E-002  6.412683306124536E-002 -0.315608373495282     
  0.649834783041927      -0.824281315678557      -0.301830009814831     
 -0.415783723583875       0.600937482354171       0.338056861900290     
 -0.440278096554829       0.666772693836667       0.183180062748882     
  9.866279932908860E-003 -8.567630516082978E-003  0.383364145169129     
 -0.290282163628493       0.121759794198909      -0.358731995172963     
  0.304290968549075       0.638469636003329       2.302449430210090E-002
 -0.248782519571082       4.664995070992053E-003  2.828143789994256E-002
  0.633163278261826      -0.108122283768926      -0.146130250258901     
 -0.218049224790307       0.137571443435038       0.110914450929368     
 -1.278169314332968E-002 -0.573265986479575       0.455604967801185     
 -0.131219382962629       0.281935128017338      -6.684543368825499E-002
 -0.205646784168234       3.244214947968087E-002 -0.510391543429601     
  3.913243061865018E-002 -0.728191438053908      -5.047950594379909E-002
  0.140303567963119       0.292236574576160      -6.064882793738802E-002
 -0.120644502363384      -0.413343836604702      -0.211954674641296     
  0.589080392526644       0.174990942858511      -0.161099292931836     
  0.239701121227430       0.507111927581676      -0.273804691257099     
 -3.313899582061691E-002 -0.160538950549587      -0.139605625056200     
 -0.334149485820438      -0.351204753479235       6.372836543039820E-002
  0.164067349166302       0.169596141577616       3.658597579211227E-002
 -0.326506268248884      -0.134974423351910      -0.417881580706175     
  9.376894850708803E-002  0.556418919690549       5.678479298578771E-002
  5.548408233682467E-003  0.186367182947057      -0.183419760816379     
 -0.226029910349030       7.096950141693373E-004  0.207302863186958     
 -0.376666203429414       0.393311373586783      -0.296982538551696     
  0.378685426321228      -0.265333645646937       0.241734354212297     
  0.236609194816514       0.372783616868946      -0.541020212068374     
  0.379269609660329      -0.410495147946669       7.833347488096615E-002
 -0.274155033730938       5.511853578295045E-002  1.535885797722698E-002
 -4.289296544300283E-002  7.793515940730548E-002 -2.217752097925116E-002
 -0.412789440908623      -7.834998379982017E-002  0.268796978591154     
 -9.420575070003320E-002 -2.406139075622457E-002 -0.143914889820661     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6698778004305       -22.0822160832499       -7.27598721576066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.12733545051541       -5.48283398482867       -8.35982362116076     
**************************************************
     Configuration num.    677
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217741537364222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13400162426517       0.421625105581761       0.212163509673214     
  5.265895996161503E-002   8.19441676740492       8.938131552159431E-002
 -3.633748211799059E-002 -4.154064048397683E-002   7.73074508804349     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96348189422713        2.88097881976600        7.00250956995526     
   3.03952502694485        2.56188186144275        6.98108410825265     
   7.02179097069965        6.98029193349273        7.08289235279747     
   6.58489576712790        2.31312807852367        3.14321399967330     
   2.91001099817534        6.78447379780744        6.84670215452077     
   2.32157991976828        2.30438606401897        2.85687514418393     
   6.58772426771449        6.50090606608262        3.09048867284608     
   2.60182248583800        6.21723318545665        3.12154660946458     
  0.680665293347170        4.44982606888786        1.02140347560081     
   4.82460314427321        4.57489326190683        1.14443192107036     
  0.679169134684071       0.205815255599079        1.00598907503962     
   4.71542285508822       0.445325500993199        1.14557675893502     
  0.706629004541098        4.37164746800320        4.99725873049551     
   4.76384750376611        4.48796032149723        5.00545246450976     
  0.703217552698445       0.230929269346572        4.88214530909728     
   4.67042254681258       0.459146247514882        4.96842614321002     
   1.06335674952487        3.90042048243863        6.82601882979148     
  0.331164538408313        2.18293615640507        1.36024842680063     
   7.00287757349433        5.02284683328939       0.920050309720177     
   4.39460242955488        4.87258166829176        7.00851363286865     
   5.16836027778339        2.67333313515928       0.813734413486379     
   2.59733557927438        4.15831991976628        1.42527550271632     
  0.228225120524748       0.506473660362569        6.83711719891577     
  0.981498630765896        6.54148339873323       0.695196743435993     
   6.68549758661834        8.31051395236982        1.50979711464303     
   4.97707471221122        8.31924906491207        6.99076316932364     
   4.47102382232771        6.47621802669198        1.49032168116018     
   2.84309127519751       0.703687206842383       0.767164761118452     
  0.443775275441070        4.76455299331691        3.08355697793896     
  0.264929149580705        2.07834712851728        4.42598722451587     
   6.96814689071172        4.94426760091879        5.59700744001002     
   5.24954011791288        4.29569097538250        3.06445360473494     
   5.14343455780563        2.71545980014019        5.39875878559026     
   2.66799120202888        4.06746888945885        4.67035098841325     
   1.00084188108659        8.03712399906278        3.04636470484253     
   1.03813856595898        6.53610703632990        5.31559440216617     
   6.61072659272404        8.30068866137999        4.75443177277646     
   4.39353250256095        1.00962228597579        3.02931656054589     
   4.51349658518866        6.44011386294312        4.69441583285692     
   2.77666658471044       0.615225398429264        5.32497953204979     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.566839070605     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.343827259488561       0.348041011000011       9.869010625778082E-002
  8.363760783120651E-002  0.311288587198768      -0.762345218690772     
 -0.263348992626472      -0.450180391543825      -0.715701368346127     
 -0.132744135659430      -0.222939581562381      -0.331466307406938     
  0.229103250656246      -0.408952545386320       0.851692928204164     
 -5.719045838835955E-003 -0.319095941151679        1.12500400522442     
 -0.119917456744996      -3.659226715681081E-002  0.828645129443149     
 -0.130474683096851      -0.241452698395277      -0.404955811498164     
   1.17343061095653      -0.481205239083623       0.278723518170624     
 -0.110961479541377       0.271569101581976       0.246340208059117     
 -0.299897473589321       0.684672006432606       0.282407913876786     
  0.195787807932512       1.048252940816777E-002 -0.119725438444597     
  0.311608361633494      -0.215155850249414      -0.294323147866873     
  0.109167477341206        1.50415052343790       0.272307538316076     
 -0.566410051147074       0.121615905341040      -0.244316792117579     
  0.506484858575081      -0.160267594639202      -0.397053916504408     
 -0.277243316735575      -0.195134747107956       0.603492823630253     
  0.190804775975275      -0.539391732233926      -2.838735210447811E-002
 -0.766115191330066       0.346300275591860      -0.262417502923887     
 -0.206686443028327      -0.425537702730448      -0.528042745092132     
 -0.326641099066333       0.126714688091935      -0.110525037143805     
 -1.558399835751124E-002 -7.799355933845482E-002 -1.203269778990236E-002
  8.635782436550628E-002 -0.168050617155720      -0.459489016023425     
  0.414282920119540      -0.144629668786120       4.682294084348155E-002
 -0.341252587894312       0.396844705215585       0.237130923420671     
  0.116541353119043      -0.169204598412779       0.124849664369978     
 -0.167125428629438      -1.531416866606341E-002  0.292976647189399     
 -0.391951723828795       0.196165552675830       8.880822695034568E-002
  0.269016708975874       7.029127684491478E-003 -0.587755076377172     
  0.426084901777987      -1.510171230318586E-002  0.561938368678251     
 -9.901101260027957E-002  0.272925274978782      -0.300435016572968     
 -4.958713959399975E-002  0.146926646081674       0.205185027981563     
 -8.094092496554975E-002  -1.12556550407375      -2.196084682701535E-002
 -0.366188086110162       0.114078055765400      -0.403574538191586     
  0.482101529646197       0.254711900757688      -0.390110814603673     
  0.266339162492511       3.042106731110443E-002  0.117369654687569     
  3.281260722333949E-002  0.483007375437170       8.108246162652628E-002
  0.170846434967548      -0.366931941240657       0.346864681659748     
 -0.714213884302811      -0.269330182925551      -0.150702668851324     
  1.383016655549952E-002  0.406669920067205      -0.154934797594016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2323153305676       -24.4352530517775       -4.62649553583177     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.77659596835065       -7.09646360624343       -10.1476875568769     
**************************************************
     Configuration num.    678
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217741537364222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13082180772157       0.415784898019711       0.216048645224558     
  5.259972404975065E-002   8.18959599168236       9.538513613821291E-002
 -3.634223733173154E-002 -4.154607659602958E-002   7.73175675267038     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95425653793763        2.87201347264511        7.00566153396627     
   3.03654488309773        2.54955307232234        6.98542028246292     
   7.01920062541462        6.97675350408936        7.09121685425954     
   6.57633432345910        2.31747904993731        3.14418232089901     
   2.91275484377656        6.77791417410615        6.85783819964279     
   2.32056793379673        2.29836081672533        2.86477219361878     
   6.58461898527100        6.49176339402264        3.10221344920846     
   2.60100896062207        6.22024844974724        3.13325298327275     
  0.688800599491606        4.43488380416868        1.00713660508632     
   4.80607062580726        4.56984224668125        1.15115980004711     
  0.666157200349767       0.209799250179531        1.00667372919192     
   4.72433719969185       0.445550863596139        1.15130585172579     
  0.700300162091118        4.37641429655332        4.99770103150256     
   4.75787896626145        4.49594078068722        5.00649601809177     
  0.706035218824153       0.227722127022241        4.88124480087035     
   4.66663420254857       0.450191688152158        4.96531380504988     
   1.06366406468347        3.90390580046781        6.82531271403392     
  0.333333805210278        2.15715984396002        1.37840234243544     
   6.99542912679649        5.02071719389409       0.918762117162047     
   4.40419708192767        4.88929885468593        7.00669379490621     
   5.17981984894558        2.64285056682487       0.814133601507129     
   2.60271611392981        4.16803380077817        1.42754899756743     
  0.219029978380197       0.490275971676073        6.81926435052017     
   1.01799002013861        6.54492647099804       0.682810039137288     
   6.69770786098886        8.30435555599625        1.48924488598107     
   4.97036144801787        8.32436688246348        6.99055081940439     
   4.44918773668163        6.46074639229361        1.49767666746841     
   2.85231939895473       0.714345562094732       0.775572136144792     
  0.423703923230165        4.74366389927619        3.07970568963186     
  0.259328854324317        2.08675230114497        4.42133258004753     
   6.96133025704909        4.94137387385561        5.60359353995264     
   5.22288842138894        4.29127718239804        3.06107256700273     
   5.12848277803633        2.73310768017715        5.39417530765772     
   2.67721065206405        4.04149739521717        4.70378600947265     
  0.992997994656214        8.02765844462386        3.02525712205240     
   1.05243589541641        6.51187198010405        5.30795639786267     
   6.58958787210670        8.28162939743630        4.76138348348011     
   4.39434974709537        1.02911833996827        3.03748162573597     
   4.50259325542309        6.43875869075589        4.71027864131828     
   2.77040185664620       0.591447404841293        5.31155739103445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.509017149496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.282383827786452       0.371883845887090       1.217681214322276E-002
  0.161998372453575       0.375786997234656      -0.874824749405680     
 -0.296257258186419      -0.534250260609059      -0.738517070299638     
 -0.130503034946665      -0.153316492163336      -0.275975169897583     
  0.218874549940787      -0.429457401714788       0.874695287739235     
  2.013787632615914E-003 -0.238687463869197        1.12517562734162     
 -8.943430382233786E-002 -8.309104338281777E-002  0.713110922079326     
 -0.196196004984308      -0.290677326692928      -0.473304136998641     
  0.940770013809350      -0.227601430270623       0.427680071588905     
 -1.918754476739254E-003  0.139946353725124       7.460527772332398E-002
 -0.119950975486347       0.447103969612117       8.995433856380426E-002
  6.427864875248454E-002  5.632740990308484E-002 -0.262444705374000     
  0.433936152824118      -0.337820236241411      -0.263652837521731     
  4.865464265879484E-002   1.45662996100038       0.357800201514870     
 -0.572705409737264       8.648698372105661E-002 -0.416495727180150     
  0.376051360907912      -0.107131915767773      -0.370075298490340     
 -0.303474860093903      -0.287195812885328       0.671520194667825     
  0.154038814289940      -0.340984380660949      -0.206448690491200     
 -0.582059185540762       0.281085395243855      -0.210995688441754     
 -0.172659052078054      -0.563480944381217      -0.338681359076825     
 -0.413341330567445       0.426642810436598      -8.786553480479843E-002
 -5.310868616344876E-002 -0.243698783445538      -1.415735943403293E-002
  0.122979728529756      -2.073047130025826E-002 -0.321471518005867     
  0.210239345006442      -0.143205436635129       0.142482701847308     
 -0.441744198505605       0.278674379883186       0.443512011028930     
  0.142780351287614      -0.191206797043729       0.210107230025317     
 -5.265569706700644E-002  0.186495803678117       0.323265053056256     
 -0.413926201597099       0.181186629638652       9.990268418117951E-002
  0.372074548169491       3.885623101467139E-002 -0.607734209415173     
  0.459140034036352      -0.187734363757235       0.629878199608011     
 -0.102736731385924       0.280920018412157      -0.354143302876463     
  3.023117731360680E-002  0.174361096598694       0.223572918401849     
  5.603422841445855E-002  -1.34414800411890       9.246179632329656E-002
 -0.538804323625145       0.190346303855182      -0.570174227536197     
  0.455599771739892       0.239584973850678      -2.133520449380639E-002
  0.141193245114959       0.222375902860979       4.970851474921952E-002
  0.248282071498718       0.502451748122925       1.408493299684947E-002
  0.228742842132808      -0.503434383342103       0.294986104983913     
 -0.667580723368230      -0.239476597698484      -0.296955399900928     
 -3.737919285466534E-003  0.523268898410492      -0.145628965723103     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3560754659796       -23.3545555258163       -2.87553858560368     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04064000132884       -7.60215261609856       -11.4007511095390     
**************************************************
     Configuration num.    679
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217741537364222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05804012062346       0.137275129293117      -0.118100375755410     
  5.218638706580656E-002   8.07607445665222       2.637932375506905E-002
 -3.687666094579488E-002 -4.215702424443929E-002   7.84545457902730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87768887868279        2.60105698880406        6.73384757881348     
   2.85012269597453        2.50040046113716        6.81737014675959     
   6.94127430532585        6.51339052431396        6.74981066724833     
   6.52571515051834        2.11322591628367        2.76341588722972     
   2.73584578078750        6.59600457516987        6.80514257427765     
   2.49010745153808        2.12663526808782        2.91975809065489     
   6.35933492649135        6.32414539948952        2.80337681851104     
   2.41751167608143        6.05986307955992        2.83240471033705     
  0.651736534095623        4.26599234960549        1.07964919521586     
   4.65798844427042        4.40494691102745       0.869313297452288     
  0.606081267794754       0.202326515160212       0.937508616891831     
   4.65632420067262       0.288547080068191       0.836157347169281     
  0.648944520398637        4.32019028730931        4.97184810239655     
   4.61544701813984        4.30529693379256        4.74558639073920     
  0.596038456154601       0.209510379704578        4.88635381735542     
   4.65493292447055       0.231388174932393        4.80908690000772     
  0.904938889266722        3.85882599418181        6.90908512124541     
  0.242862867974653        2.13168350955849        1.31961177256316     
   6.88738223754964        4.70332952064262       0.525605363472997     
   4.08539226605751        4.58604791558545        6.90483449589740     
   5.09035248430104        2.50024311828569       0.434274230993774     
   2.60607819332613        3.98490475993268        1.40199466150444     
  0.221320656375984       0.463106048678284        6.88677904855645     
  0.955491593553570        6.44324564704273       0.664231893174161     
   6.62109614388925        8.16351830103267        1.14162654278417     
   4.83729206931339        7.72064293582924        6.72125058437490     
   4.36620295653930        6.30371549953846        1.27628001727384     
   2.79676528249749       0.643378913498241       0.612992219524141     
  0.291107853018541        4.72760919926820        2.92757707684736     
  0.299741243746234        2.10416970507880        4.63288625213672     
   6.71865293343364        4.75123789382266        5.17275563089784     
   5.10759240686411        4.03760189481595        2.71665610985682     
   4.89432186776641        2.51356707724609        5.21633840801536     
   2.51394870967987        4.09919344149533        4.48891428825535     
   1.08376023384899        8.00970547457284        3.00287937597303     
  0.948084616848698        6.44664958952080        5.17277571137139     
   6.60952508360868        8.09418439529756        4.44144709634114     
   4.35784566863294       0.705074722676311        2.83040249824957     
   4.40640980057763        6.16336404560141        4.24687008256430     
   2.74200595123040       0.614096379338691        5.19504203235504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.361344927362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.278639091232762      -2.932910709294172E-003  0.202924310458884     
  0.354545655732206      -0.637928537082574       0.113646543137317     
 -0.262950918296896       5.579030673830594E-002  0.255369668731025     
  3.790971124465076E-002  0.204064337287752       0.142454144465000     
  0.197095677383353      -0.182101753919575       0.210289571491312     
 -0.508931563782835      -0.486000068554124       0.103295112150821     
  0.463856884312067      -0.719594051957791      -1.824328599745150E-002
  0.617240403026754       0.459111559103877       0.441576570391278     
 -3.026106558019055E-003 -0.295937323914967      -0.856691466978887     
  0.456310033947184      -0.591978037258918       0.207831187483269     
  0.143265783791084        1.24345752159473       0.992609892320663     
  1.436304925796590E-002  0.483638293619652       6.456192161213482E-002
 -0.812527408333531      -8.833853962359135E-002  -1.09929986101513     
  0.381703511639617       0.896816544963973       2.543736850724223E-002
  6.976327607224779E-002  0.911666851914329      -0.185962406728582     
 -0.669227066778475       0.457794201444556      -0.277914874250287     
  4.305977616490055E-002  0.351854974303793      -0.227285267699478     
  0.591118390284708      -0.191435035527883      -8.111826737479913E-002
 -0.617933895010656       0.353399700370714      -0.275861844325086     
  1.950561549746864E-002  0.565278755611607       -1.05117505547584     
 -0.451412000837068      -0.356433385101816       0.244797923829422     
 -0.947765766855895      -0.106802788086943      -0.183944303318647     
  1.894855540499679E-004 -0.175175595167427      -0.570044426814760     
  0.402997250902272      -0.445336272981344      -0.306518548728137     
 -0.408127280004626      -0.403877099590233       0.218057039499483     
  0.667833200297870       0.408779217175736      -1.284255037060860E-002
 -7.066196220227250E-002 -0.187025838090746      -0.203581669726156     
 -0.457080582832474       5.411461864114592E-002 -0.347891420976330     
  0.127784068085183      -0.200359188766354       0.797963226483489     
 -4.367590938164057E-002  0.397683288922622      -0.300432490133389     
  0.546460728074255      -0.396052759679233      -3.741091970636663E-002
  9.052576847718145E-002 -0.232131703975660       0.867663004975403     
  0.104918210453026      -0.737138264729906      -0.306821509442219     
  0.125948506169000      -0.465592841402997       0.320821125539430     
 -0.184908431436518       0.562951082168394      -0.953008039842855     
  6.556578061963966E-002 -0.823221233532377       0.593552096053165     
 -0.353261032549727       7.389739556185311E-002  0.332452020318879     
  0.587065862481829       0.100981115508400       0.462960334256648     
 -0.279707487076115       0.287637806633467       0.775075341012830     
  0.267674020863263      -0.155013256298097      -5.142297855936735E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.81639316229982        3.95757427244790       -8.71071099491851     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.3458708762890        4.07694059611775        12.6222333937218     
**************************************************
     Configuration num.    680
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217741537364222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05268702736744       0.134897677989073      -0.129547232771595     
  5.218864572722719E-002   8.07311728935452       2.178986337914881E-002
 -3.686911543717514E-002 -4.214839829562020E-002   7.84384928332978     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86888088842198        2.59963214649577        6.71911150182814     
   2.84241694072611        2.49615345742560        6.81373853245508     
   6.93001610745377        6.50852870865855        6.74168987356265     
   6.52949644448848        2.10865587088626        2.75454591760454     
   2.72737128366857        6.59668324886869        6.78372039113466     
   2.48880628960614        2.12539847886103        2.90691060397311     
   6.34792443716832        6.32129969139910        2.78858878096863     
   2.42048937766764        6.05522746861306        2.82792260522927     
  0.636398586129878        4.25047595599217        1.07056749950118     
   4.66711098812189        4.41594141004487       0.855876375926380     
  0.618499483356000       0.199718303273991       0.951464956577089     
   4.64097495963845       0.292959197582041       0.822787814573349     
  0.639169645927265        4.31785017580891        4.94666195744345     
   4.59595339250453        4.29515898498193        4.73309054115630     
  0.594392897362561       0.209078427674182        4.88461227170802     
   4.64653864532603       0.223232324599251        4.80280804047674     
  0.876525351607673        3.86770105280553        6.87815879852576     
  0.249999040089833        2.13049236237658        1.30870913151279     
   6.87020786723781        4.71306939197987       0.524716846635335     
   4.05821655139010        4.57847493330069        6.91409034109390     
   5.07768864085154        2.48709753057736       0.413119114108309     
   2.58931068439642        3.97461669085993        1.38210317925302     
  0.217834623661068       0.454666605682562        6.88651386244335     
  0.949260778208936        6.42886875254105       0.670758190120075     
   6.56425693969674       0.114827762367169        1.09131206109711     
   4.81829068983766        7.69442942568793        6.69821467674306     
   4.36110268600554        6.30200311972491        1.27615529920611     
   2.79616362467966       0.644073490944621       0.595750530948661     
  0.307654628165857        4.74707151712757        2.94502058297802     
  0.279235534603749        2.11894573925480        4.60302057248823     
   6.72469365241424        4.74456114010596        5.16740416603612     
   5.11909280018581        4.02399222270790        2.70601393506076     
   4.90886793141931        2.53130070561654        5.21071955395960     
   2.52954935804271        4.10490851994998        4.49494887974198     
   1.08996312984515        8.02772668148400        2.98645099761544     
  0.953937051564000        6.43843346808660        5.17781246927040     
   6.60294243559792        8.09593785946883        4.42433639329520     
   4.36741160073158       0.719120802524069        2.83541262435646     
   4.43436067912790        6.16131891840292        4.23749869474381     
   2.72853893294835       0.615877312082936        5.16534824940644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.380632237880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.261081434305188      -9.636495715870200E-002  0.131061304926554     
  0.280969722336629      -0.464532402331683       6.754155449607856E-002
 -0.148666509218989       8.624321290591576E-002  0.158208459034797     
 -6.004238350251188E-002  0.163561781959372       0.131087203594514     
  7.139436282714448E-002 -0.325539576925606       0.347647120363006     
 -0.447875820500522      -0.439822980097072       0.179895310915891     
  0.574292138970444      -0.632577246845039       1.138026882814626E-002
  0.544280495225192       0.458966873679339       0.382329786815805     
  0.175551064055178      -0.101056340366377      -0.678511895185741     
  0.325468227734052      -0.917705306986320       0.347233571560176     
 -4.747276577042812E-002   1.16411218345721       0.695240607794064     
  0.387040786260461       0.504521641739586       0.134315544152457     
 -0.744880298929773      -0.109612863578983      -0.868998277523794     
  0.650244585410298        1.12759029301940      -2.322478998201028E-002
  7.117686635938446E-005  0.987250550743322      -0.223910587320950     
 -0.596737198767117       0.527888097501959      -0.425707010938114     
  0.196492542205052       0.248088065503830      -0.109159346416586     
  0.626352935432777      -6.451806618520982E-002 -5.986091555827201E-002
 -0.645547559933012       0.262998096271065      -0.255338053729292     
  7.694804760698289E-002  0.637208716279943       -1.14227866052110     
 -0.484681142102288      -0.234952828909386       0.263318964534817     
 -0.853564341779115      -7.424164603124252E-002 -0.124422427746814     
  7.004378938803119E-002 -0.147544763535985      -0.533096495459385     
  0.432199809424470      -0.330092360282865      -0.289482811675863     
 -0.496729827192299      -0.580420202291462       0.260609300528074     
  0.715297856155452       0.509399759774767       3.420690565190470E-002
 -5.632240426040422E-002 -8.691395993985829E-002 -0.223656771986083     
 -0.599303536936121       4.289791376107509E-002 -0.282699231632498     
  6.554830663851310E-002 -0.307331828418430       0.572692288607070     
  0.102764887219688       0.160668133631713      -0.137333866761770     
  0.379335605872415      -0.338174933758359      -0.105108563416929     
 -2.738401312839875E-002 -9.531800084039514E-002  0.720566844765435     
 -2.699774201566378E-002  -1.02707982885010      -0.231206111458907     
 -1.045844917012820E-002 -0.509128302777766       0.197320776551137     
 -0.155927187440263       0.398034344193961      -0.889517248503671     
 -4.686473429463448E-003 -0.583846484677365       0.423931748305694     
 -0.298256723031755       3.091066353179791E-002  0.380226439737200     
  0.476097522982082       3.395227758200992E-002  0.363178837862380     
 -0.513186668255037       0.247690547485934       0.738583190781724     
  0.339576997308418      -0.129285035589937       6.866773747049537E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.39699715038474        5.09225546490777       -5.93072979231457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9781710743689        4.71215208335524        13.9912946849439     
**************************************************
     Configuration num.    681
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.217741537364222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04745794119007       0.132782481749832      -0.140320913478956     
  5.219335623248184E-002   8.06989102528467       1.630130649044785E-002
 -3.685792580990066E-002 -4.213560642737277E-002   7.84146870682709     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85966365606771        2.59861296737397        6.70368540695247     
   2.83426751862887        2.49123965316798        6.80949395449869     
   6.91857819565338        6.50417799811502        6.73468735275565     
   6.53365298419800        2.10401990675754        2.74622440971303     
   2.71883352207020        6.59630363290213        6.76201595009745     
   2.48736698958213        2.12402755265825        2.89393972993095     
   6.33794721487400        6.31723680201471        2.77385823552940     
   2.42395578762802        6.05108959914415        2.82310889318326     
  0.621241555611811        4.23402746810240        1.05818382111167     
   4.67669856934237        4.42304114796373       0.843828460424584     
  0.630213567267839       0.202771532641833       0.968918600223830     
   4.62574803501537       0.299050269361900       0.810439497144078     
  0.626149643116855        4.31493731346356        4.91680466518363     
   4.57920057418378        4.29049440347386        4.72085299390633     
  0.592825602860121       0.212402974662585        4.88147018698298     
   4.63466955444697       0.216369383652035        4.79501852051689     
  0.850271611028625        3.88167595652947        6.84880025775535     
  0.265410772076884        2.12739698559259        1.29646234312201     
   6.84268187198274        4.72551683441317       0.519715572306375     
   4.03439383897494        4.57745093511331        6.90932465306076     
   5.05713801982590        2.47320600915213       0.398073066694617     
   2.55914837889378        3.96316024122083        1.36000983764870     
  0.216046144820271       0.445225733854194        6.87673487446170     
  0.949956325978772        6.41161985644281       0.673082903548458     
   6.55130399938555       0.134465424736951        1.07315128361938     
   4.80876056767627        7.67605437413917        6.67466767585033     
   4.35442524661359        6.29778696531251        1.27191122979054     
   2.78640843000485       0.647804648432214       0.572372133015498     
  0.326022978454760        4.76343619135621        2.96487142378723     
  0.260366297203098        2.13617138360308        4.57196560103152     
   6.73516376405791        4.73299302498487        5.15906318622989     
   5.12916490078961        4.00947363959707        2.69986508055001     
   4.92214848528859        2.53310965265651        5.20158397093342     
   2.54568750643631        4.10359630297756        4.50274569013438     
   1.09309673069545        8.05083449691462        2.95353811845157     
  0.959248115009105        6.42289924409057        5.18703879765403     
   6.59409506707570        8.10010193701394        4.41038383757604     
   4.38525189420111       0.730803217649273        2.84707936366092     
   4.45332534844919        6.16514790874153        4.23898308032803     
   2.71869605818472       0.617435641955834        5.13611616922567     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.462147404745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.259746204608067      -0.185962031888309       3.422692046398911E-002
  0.220607954553046      -0.269060381478158      -1.879156397394126E-002
 -2.133820438183808E-002  0.117858050940089       3.030047394144953E-002
 -0.186172349643831       9.545305424869822E-002  0.138426772166718     
 -3.101919138381562E-003 -0.443572796988107       0.480164598115149     
 -0.349218516960792      -0.377500327161084       0.255702091913570     
  0.643426147515945      -0.531348609584196       8.220687174010925E-002
  0.460874835430978       0.434650171852417       0.322693706691602     
  0.237269160730096       0.150899671959106      -0.528987912857040     
  0.137362707911381       -1.14739223629150       0.335366959995050     
 -0.209898988081374       0.910864964579754       0.209850710681431     
  0.617460766270759       0.507006100882028       0.168087565827780     
 -0.568681629783458      -0.138311907242033      -0.503533007149854     
  0.903101698611592        1.08660773513954       3.194562897642641E-002
 -5.550057972045789E-002  0.888288052068726      -0.257495146355811     
 -0.426065764690973       0.618761968649686      -0.499175654132006     
  0.311035671305270       0.100596319844520      -2.118958971175260E-002
  0.549053513793975       9.928224465468818E-002 -3.444085748001360E-002
 -0.518050656943574       0.122403655701693      -0.185347455707006     
  0.185634999186316       0.603065736248413       -1.03232775158395     
 -0.473463490549606      -0.113525734390752       0.260962078810157     
 -0.623745332730680      -3.051617846848022E-002 -4.992631870653451E-002
  0.105167683904747      -8.448789283188277E-002 -0.347971785064733     
  0.395051918218332      -0.132326578315949      -0.209908616859591     
 -0.455555647742770      -0.696132068265521       0.274778353311956     
  0.685022375008670       0.592955725511345       0.109630477870012     
 -5.301207053368766E-002  6.115123233787390E-003 -0.195814337877190     
 -0.578711494765013       8.482913778782664E-005 -0.155481806695612     
 -4.464188890513387E-002 -0.374718256990311       0.255792203091183     
  0.268117284702202      -5.093895889827569E-002  3.402345993935386E-002
  0.130820555263087      -0.248528747148950      -0.172011478174924     
 -0.162550314645392       8.244315076204679E-002  0.536668586571006     
 -0.149035034414435       -1.02664731058223      -0.180361095616680     
 -0.201688389552428      -0.522509017896735       2.122635485590736E-002
 -0.111484274802849       0.191690305749931      -0.624939469093208     
 -0.106014477567385      -0.210652365693915       0.155419659303954     
 -0.198480668619162      -4.775294285024179E-002  0.365613567712838     
  0.270066045092482      -2.370718871173615E-002  0.153901412396127     
 -0.679042147334596       0.162669378445533       0.619848386134285     
  0.326002855719813      -0.114254535973205       0.154447463053391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.27424081057970        3.65047964388649       -3.97056427833673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0130527072093        5.57488813393239        15.4014219681956     
**************************************************
     Configuration num.    682
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.238987340543169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04286548070267       0.130868504818022      -0.149827879735894     
  5.220132069552218E-002   8.06733444220362       1.104500925851586E-002
 -3.684368991730629E-002 -4.211933209955050E-002   7.83844004192405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85054294732838        2.59870012693046        6.68921449942957     
   2.82675700123488        2.48558417574129        6.80495843770517     
   6.90770827197435        6.50117971270615        6.72933936110730     
   6.53774936401382        2.09964533248935        2.73829104240244     
   2.70976197070062        6.59505606988217        6.74138702298801     
   2.48542455442567        2.12243947078817        2.88163277965485     
   6.32973788304855        6.31197383275752        2.75985271585319     
   2.42824468165416        6.04843673078472        2.81944572683792     
  0.606101669504877        4.21888104470591        1.04317146125415     
   4.68685363958027        4.42573524093230       0.832777573391190     
  0.640866494847159       0.209702191226705       0.987837898385627     
   4.61286967220470       0.307674738208920       0.799819993261057     
  0.612394489385490        4.31228602963196        4.88526464913241     
   4.56718990512236        4.29067554151769        4.70858663863426     
  0.591085976949970       0.219257712116080        4.87635864472445     
   4.62087252092640       0.212595964064435        4.78436701811583     
  0.829662721489384        3.89835629688645        6.82178988940821     
  0.289489113824647        2.12454720663748        1.28416386238852     
   6.80939656381284        4.74022468235563       0.512964415629194     
   4.01497337798003        4.58642672633841        6.89144851897137     
   5.03073532771096        2.45877800032579       0.387011248672221     
   2.51923735200207        3.95254975725832        1.33986456392252     
  0.216808335929877       0.434629904076135        6.86076580753921     
  0.956932206769045        6.39360260960666       0.670433577001561     
   6.53034986756070       0.143106280691319        1.06164014194511     
   4.81068665157268        7.66954252457316        6.65454467140314     
   4.34685185446949        6.29269371065838        1.26470327678940     
   2.76827317504347       0.649739803182379       0.546976015020194     
  0.345432108635663        4.77380312484942        2.98534210871122     
  0.246034556680051        2.15136351149330        4.54211622515466     
   6.74774830327933        4.71734117279538        5.14812179441981     
   5.13679483632477        3.99592436862814        2.69693689412127     
   4.93612022724506        2.51953876668954        5.18964892125689     
   2.55951654010141        4.09531927940953        4.51049941494206     
   1.04168027056022       9.679149588800735E-003   2.90031323447076     
  0.963272983275621        6.40570344518524        5.19930241614485     
   6.58551273200499        8.10613860815470        4.40059667778308     
   4.40813656835144       0.744115579253405        2.86087450212808     
   4.46030239453705        6.17522032264812        4.24962009900500     
   2.71196120663809       0.617793008099516        5.10833614102218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.524031982764     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.257477470032799      -0.289147261228397      -0.101245765596393     
  0.163256203445930      -6.651440011051768E-002 -0.140736700563484     
  0.102624485956573       0.164329086812454      -0.133430951015270     
 -0.301109576952306       2.565484969753175E-002  0.165605788439986     
  3.759643302390468E-003 -0.495527859768403       0.614495125907084     
 -0.236476931125377      -0.285693528750472       0.325543110767244     
  0.664648062990914      -0.413344575652326       0.188100893650730     
  0.359822275887714       0.389103197307104       0.237132524247010     
  0.248361577893046       0.422090101990150      -0.405587816727838     
 -0.115625205672762       -1.24352402624141       0.196430364096472     
 -0.342997914148290       0.565954400665294      -0.453807619586448     
  0.651989789943673       0.458954446073101       0.148407691145728     
 -0.312245753354928      -0.187443265371091      -3.562218970302718E-002
   1.11568017013160       0.814041031905738       0.188617762522914     
 -9.888090179150251E-002  0.678532882341895      -0.261739998235025     
 -0.171094849273455       0.704066821908046      -0.446819861231146     
  0.372739022651998      -6.796803657656401E-002  4.146324856732068E-002
  0.354939150128896       0.268428434330873      -3.056414657057175E-003
 -0.289642428656101      -4.872846365315130E-002 -9.926273260172710E-002
  0.345970022430092       0.438735661171048      -0.748434443459416     
 -0.421278674326522       2.258834440421215E-002  0.251107280601474     
 -0.294318198622498       9.779301481992662E-003  7.879607360874737E-003
  9.038729052725367E-002  2.087162939172354E-002 -7.707192899556004E-002
  0.297131795008285       8.412198816902162E-002 -7.755706818862945E-002
 -0.275771322133332      -0.734045650820952       0.275509804454503     
  0.557961647251956       0.650849544794157       0.176053860943415     
 -4.815626085691283E-002  6.174916167341231E-002 -0.122970637848523     
 -0.391570563688188      -4.664836957738949E-002 -3.551837853200724E-003
 -0.207899893363648      -0.371410152725135      -0.136309115233154     
  0.419939938528064      -0.188124560015380       0.194296940951274     
 -0.177419353505689      -0.134486236788003      -0.226639319235089     
 -0.286146386746744       0.267273544981059       0.344189228835571     
 -0.269167627500510      -0.759118015317357      -0.159923723082313     
 -0.386172433057732      -0.510821080310390      -0.172873303976983     
 -5.119987991042298E-002 -3.922995896275487E-002 -0.185717209998902     
 -0.229224341626282       0.147335548317795      -0.165274832112337     
 -8.568881231068427E-002 -0.153320074798851       0.287165379980186     
  1.876439504662553E-002 -8.271144673095322E-002 -0.118873389867080     
 -0.741428949946233       3.135440536835969E-002  0.441891999184098     
  0.244574049944012      -0.102039749198285       0.203995872203433     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.11767341291351       0.634044061313491       -1.44330324422891     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0247469581245        6.32657289780628        16.6953705127940     
**************************************************
     Configuration num.    683
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.238987340543169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03809401255855       0.129830459698449      -0.158798492166611     
  5.221375414262793E-002   8.06568792073569       6.094261734691540E-003
 -3.682819767989101E-002 -4.210162153109599E-002   7.83514409153690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84156266724699        2.60005244447487        6.67520902997933     
   2.81965579496114        2.48067718017922        6.80008850007834     
   6.89703999228700        6.49967337880488        6.72419719416254     
   6.54179505450817        2.09703390084876        2.73038628465133     
   2.70001449005274        6.59349168791400        6.72137555924924     
   2.48314921498410        2.12087264095517        2.86976879228206     
   6.32198471085022        6.30730985561772        2.74684715797707     
   2.43322741596681        6.04766859045243        2.81632441606315     
  0.591608099165600        4.20665553205105        1.02607912337259     
   4.69665381439756        4.42414170787085       0.822237616094184     
  0.649892395408034       0.218380468678897        1.00452828464245     
   4.60307836267617       0.318510384086941       0.790701316779404     
  0.597696269624216        4.30985693711847        4.85350387274402     
   4.56012163784632        4.29539999512362        4.69678178034171     
  0.589332383191292       0.228266381768714        4.86972215428674     
   4.60588554125547       0.211627366968875        4.77120753433820     
  0.814997961367301        3.91460947680924        6.79696017174360     
  0.318679357760556        2.12457744734171        1.27133162979482     
   6.77171206238441        4.75504487333165       0.507123596918451     
   4.00194886160805        4.60129829800778        6.86284322982071     
   4.99836015155384        2.44577367513745       0.379638969516270     
   2.47445908997970        3.94392688457934        1.32056921708568     
  0.219952631648381       0.425668031373387        6.84242230973552     
  0.967247213063821        6.37651579448693       0.663902737351053     
   6.50600172118188       0.141845996721652        1.05550356835501     
   4.82079933161070        7.67658241152260        6.63720970537212     
   4.34029537609715        6.28714462759670        1.25460489124358     
   2.74639665013097       0.650736455194846       0.519968624433182     
  0.362878248671776        4.78073882934591        3.00429736103823     
  0.238225678509745        2.16293474891728        4.51530169898690     
   6.75573787998133        4.70133475151894        5.13440645800434     
   5.13940040960957        3.98699604289143        2.69630621457450     
   4.94777979924623        2.49211844317176        5.17606685962691     
   2.56776046502708        4.07864952379735        4.51667008848273     
   1.04108071142360       3.922712340033793E-002   2.86019007394734     
  0.964698148474352        6.39260940938792        5.20780585851981     
   6.57672438609105        8.11108323411490        4.39626134124767     
   4.43087028310285       0.757264480991712        2.87253192813781     
   4.45529457683660        6.18693158071856        4.26570538748226     
   2.70723711660003       0.616196003036616        5.08490146563144     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.476736824690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270466056749077      -0.399368752821273      -0.250811890034808     
  0.107119741672942       0.113430518280529      -0.290400391866322     
  0.199776445432963       0.228283563115859      -0.307328041522319     
 -0.416663406024783      -3.049266526877806E-002  0.200196857221827     
  9.193002936260472E-002 -0.482019469747144       0.738812650459296     
 -0.120581984238444      -0.161687032703475       0.387009604462008     
  0.649302652316825      -0.300083442669281       0.300533199190972     
  0.246486058261154       0.320513241396987       0.134449517840810     
  0.207828778009304       0.676122376931854      -0.309784508305418     
 -0.416637910077214       -1.21276116629450       4.916299336784290E-003
 -0.452328885416858       0.230239171991606       -1.23827027563554     
  0.525413158714749       0.363307100605823       7.637175638293606E-002
  6.288547146375625E-003 -0.259996132474582       0.531842862010401     
   1.23780903729877       0.381915570081192       0.403773207339198     
 -0.132617147945965       0.447447229094655      -0.242397377748869     
  0.130356474502657       0.785989262780057      -0.284273917833358     
  0.369859014904225      -0.219342042245969       8.166671221139175E-002
  7.709296213989063E-002  0.411814810456363       3.610613829319306E-002
  2.372258716806198E-002 -0.216991403748252      -3.867741429354127E-002
  0.518567185910806       0.209164468631036      -0.384762986460341     
 -0.311391443422247       0.160842386744197       0.241316567900350     
  0.104418319226017       4.428060335322975E-002  6.264795974264070E-002
  3.606867293264998E-002  0.137014422437825       0.212182856432433     
  0.166916897904270       0.267161798423896       7.263488933648700E-002
 -2.025012826973009E-002 -0.697226404418556       0.275497355571733     
  0.365968224674341       0.657053487378515       0.239444343028540     
 -5.579818261412852E-002  8.996120429936381E-002 -2.530762037308493E-002
 -0.114462656357615      -0.105606536128582       0.159189056956550     
 -0.392324222939182      -0.302515950907783      -0.595016644993530     
  0.522550505338539      -0.251415296986867       0.323506999431914     
 -0.485078602737351      -2.391576522859980E-002 -0.263116501012634     
 -0.371301447072519       0.403291176635814       0.164013629368345     
 -0.357719468077086      -0.324142910631411      -0.158430376486390     
 -0.521662003137932      -0.458276314573149      -0.363515648910929     
  3.334249647459640E-002 -0.280749103023607       0.401647355922813     
 -0.344961600385966       0.383512445892041      -0.460872622084806     
  3.168802705947994E-002 -0.256932728257409       0.152046890085216     
 -0.227187268405333      -0.143387577302487      -0.409897127779144     
 -0.727118431645186      -7.620048064135714E-002  0.233590211426932     
  0.114925970540817      -9.474629948572473E-002  0.205614586326976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0181875220140       -2.47195319843372        2.60027400912987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.7099104736356        6.73526824490981        18.0828606841310     
**************************************************
     Configuration num.    684
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.238987340543169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20376459520750       0.508816488983051      -4.243800213550043E-002
  5.321253748205782E-002   8.18005084807272      -4.921382068216560E-002
 -3.631649771647549E-002 -4.151665132948301E-002   7.72628068795058     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79261299096334        2.97379653441605        6.65683239474168     
   2.74811112182052        2.71073746108974        6.64987101513447     
   6.76316035793955        7.02313668810029        6.57245922247306     
   6.37736103839080        2.33599222022073        2.66179300764670     
   2.65673525846490        6.88012222241748        6.60366935247592     
   2.12748336016653        2.13982497956186        2.77456296593287     
   6.22800579086399        6.48942952236332        2.81266946401144     
   2.15228861833948        6.13132590930731        2.66416502630386     
  0.435269643121501        4.32639885415593       0.859786287414189     
   4.53217806212805        4.58949605575057       0.832700639431132     
  0.328845911124595       0.143270509264534       0.862533611006852     
   4.46892502032670       0.408317381276623       0.868953536314792     
  0.387042489139423        4.28568272684480        4.66577970645567     
   4.47584880186415        4.57657323151308        4.72023334584528     
  0.327620935035157       0.165803620363739        4.68812705115401     
   4.45990987208730       0.542189102756456        4.67209475536865     
  0.636715963645080        3.84999364787476        6.67718153725436     
  2.193752959027236E-002   2.04828067183560        1.19820815870053     
   6.69543371503529        5.11238205350020       0.515400839845059     
   4.00077139592887        4.79000042371680        6.68997009210654     
   4.85930588110450        2.69955989715147       0.476179314124662     
   2.24837143172485        4.00616495359128        1.20600988198127     
   8.16520572459576       0.877692405888036        6.65102461279934     
  0.886461809879753        6.51998153587641       0.554910257114880     
   6.37522472415372        8.31675316736630        1.08759965257722     
   4.79033632355697        8.26265327631612        6.53545595412902     
   4.01685700726940        6.45469390872872        1.13126678490449     
   2.57357102579011       0.676311142248254       0.468189682471294     
  0.135960446975695        4.72352825241769        2.79493071213706     
   8.14524763966331        2.62368001091868        4.41253924506971     
   6.75757336266207        5.19878156183489        5.00386850109023     
   4.92177553737460        4.39629198819563        2.73609511437322     
   4.86641565204775        2.71431854052259        5.07768327374891     
   2.34700538907798        4.02713448912090        4.36835201826169     
  0.781885750974304        8.06531351514953        2.69106162348266     
  0.879989565395289        6.52121488339072        4.97075357582856     
   6.34516453096824        8.40308785227276        4.31221104142313     
   4.33405259367946        1.01324900375446        2.77294035782732     
   4.14080508801269        6.44589181206607        4.33856026256693     
   2.61768508301348       0.918322578753725        4.98354908334114     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.600848730137     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348601670565402      -0.206877239862367      -0.445456138497525     
  0.108482886634049      -0.850200095939917      -0.109171552676901     
  0.330138962928099      -0.542024014971327       0.197516450564612     
 -0.610214956311568       0.283844939621753       0.696238307521513     
  6.618814235163754E-002 -0.236493241570926      -0.252308008485161     
  0.239405670046262      -8.070571918101872E-002  0.144373941631698     
 -0.124203033349807      -2.697287059365329E-002 -0.432720806608055     
   1.12369137344348      -3.850757311086888E-002  0.911037063589353     
  -1.28286346156301       0.118587663805048      -0.360867174022479     
 -0.116325663776964       0.172012158959264       1.118387324052287E-002
  0.498829679814391       0.649917128303263       0.111225595317749     
 -0.551061348467341       0.518366030381033      -0.470027400386607     
  0.729530290019968       2.694520877375197E-002  0.929221012294642     
 -0.122761772299456      -7.351980272521126E-002 -0.381549030178736     
  4.670043162805923E-002  0.565029497019203       0.390545649409781     
 -9.953043214528792E-002  0.184842571318066       0.264047419302948     
 -7.288111502057588E-002  0.132990285248345      -0.414708219325922     
 -0.263741256591443       8.930576198240649E-002 -3.367237477079549E-002
  0.255835625097826      -3.218673180471657E-002 -0.254386143776057     
  0.132101858751856       0.434979655068834      -0.573095508098708     
  0.422855621003254       0.127158260240081       0.161870099932681     
  0.688914027483280      -0.135759820735333       8.091629201164195E-002
 -0.309932458739241       6.721246314592902E-002 -0.641881777593792     
 -0.280773086826295      -0.612358095403461      -0.553997775494354     
  0.716187032704376       3.683280263153623E-002  0.168237710440822     
 -0.338743996201616      -0.146181388625537       0.482940749797256     
  0.435862130575356       0.178409078167727       2.030819150816433E-002
  0.218866549276067       0.443007309022501       0.413247116247780     
 -0.209624397797680      -0.158210076171341      -0.315161865929469     
  5.345777882488364E-002 -0.462080980543249      -0.434984073299007     
 -0.541743532302049      -0.292896241148618      -3.864605727194675E-002
  0.345615790500579      -0.514526629318323       0.344547080186175     
  0.406138071297217       0.295874415583023      -2.592944038636339E-002
 -0.659704663066870      -0.114381537450553      -7.687902272930115E-002
 -0.142878039952024       0.734923405001660       0.780280530997418     
 -0.286070217127235       7.880832949579433E-002 -1.106881799861596E-002
   1.31235871106921      -0.203842193507990       2.067526295163699E-002
 -0.847623177091106      -0.133662131716249      -0.328099574952327     
 -0.177385084094461       0.202477062578610       0.138609581291862     
 -0.674933680445502      -0.485151000110831      -9.248269984027584E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.42346684721364       -10.6891725494389       -6.92737268349835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.89210338392460        10.5014557739078        5.86899747526561     
**************************************************
     Configuration num.    685
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.238987340543169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20200961213139       0.507033145527975      -4.161170166181443E-002
  5.321008228066661E-002   8.17443378319259      -5.648559066364273E-002
 -3.631536242947998E-002 -4.151535348044878E-002   7.72603915729241     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79199371185450        2.97092250044568        6.65329835844617     
   2.74637194509764        2.70349625876178        6.64918790435398     
   6.76585685473341        7.01761559399656        6.57077012303156     
   6.37615989585770        2.33184454247937        2.65676555076001     
   2.65734322429706        6.87150587789603        6.59654617149220     
   2.12162028800782        2.14251452843482        2.77111129761901     
   6.22383340650319        6.48755855160329        2.80940459430408     
   2.14492461116966        6.12605888195038        2.65439399935193     
  0.434823253337610        4.32450776454659       0.848978214713492     
   4.51901309852469        4.59079144609742       0.822154629895295     
  0.326939255055078       0.136131729514177       0.842288440251496     
   4.45714466901723       0.409371933759505       0.874818276236482     
  0.384258581977737        4.28531960315460        4.64923367197999     
   4.45680568472312        4.58474940964291        4.71159484358472     
  0.328661629133053       0.153247379897985        4.68403218330840     
   4.44863501813030       0.551839853394261        4.66552550203307     
  0.656872032824471        3.83529456076505        6.63354617020953     
  2.087303537087264E-002   2.04509352942179        1.16482538321803     
   6.69631184006399        5.13665377868973       0.498748365752363     
   3.98155967476880        4.77733765971383        6.67165187164510     
   4.84055183509682        2.68925400124441       0.468706808923072     
   2.24973106566879        4.02538409089154        1.22935363023096     
   8.16360674914007       0.888406114242721        6.68939386434145     
  0.889268251455148        6.50125466210952       0.558046524739898     
   6.40427925596573        8.31607133996355        1.06748439599191     
   4.79083294115929        8.23707557171147        6.51672714656708     
   4.00917076620576        6.44276084711803        1.13489481449740     
   2.57109634519455       0.685389698534406       0.479025492114048     
  0.106274447724652        4.68994669517231        2.79920650154701     
   8.13864501737082        2.60967838901825        4.40596916709222     
   6.74970016205331        5.17462796755648        5.01635925758156     
   4.94183340680779        4.39975773883458        2.71650430867212     
   4.83900322715375        2.72559837450493        5.04457833551919     
   2.34448706521486        4.00977443290468        4.37869310613960     
  0.797765943471885        8.09028029963232        2.69449573453643     
  0.872662155217626        6.53493118476147        4.98310059492218     
   6.35545434208966        8.40797129599862        4.28919886531461     
   4.32323470036882        1.00631024124071        2.80442748884123     
   4.14963463181784        6.42935407242231        4.35795331698939     
   2.62390237234926       0.931731951486214        5.00360496873250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.516145188005     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.390863004553358      -0.140141729200233      -0.595118936271661     
  0.103973823749191      -0.836191978090411      -0.211840816421962     
  0.247859752999487      -0.583346625456630       0.101289028637755     
 -0.533716328422871       0.297410665166374       0.754773984512634     
  0.130573000694006      -0.223736879443976      -0.266415221318467     
  0.197808204908626      -0.134619217511299       0.249517984392184     
 -0.137884152474626      -4.812544760334185E-002 -0.412057849772861     
   1.06081548550991       1.136612338597765E-002  0.987418965759211     
  -1.27579260714642       9.357912459204974E-002 -0.455054385061779     
 -2.237734902200848E-002 -1.976236653237355E-003  1.991889907072785E-002
  0.562369015361251       0.785900911601803       0.850363551991584     
 -0.132259452708026       0.484862686711290      -0.474720212509647     
  0.669378678050533      -0.197649072479136        1.26940722399542     
  6.946992220250496E-002 -0.466036888928678      -0.384251171884440     
 -0.126912729057590        1.05896181051839       0.462680776115820     
  0.290701315284954       6.430686653769528E-002  0.608972356949959     
 -0.265056769124937       0.267282100919895       3.874759003031995E-002
 -0.279716651141224       0.234673938166395       8.902441691511809E-002
  0.304368462313253      -0.185223366498784      -0.267887616423938     
  0.172940639113695       0.547449479135941      -0.254785516275076     
  0.482738549268847       0.186044152823939       0.209370478398944     
  0.572103420071768      -0.174680194560133      -5.719079700997731E-002
 -0.319766303137075      -2.357859527119082E-002  -1.33810374837760     
 -0.250105469324064      -0.573287592296262      -0.572566785282499     
  0.180720473417945       6.142961114420478E-002  0.266137238579263     
 -0.413659861037175      -3.778531634704852E-002  0.605912843809920     
  0.417824372338049       0.359812482767906      -1.808295510066543E-002
  0.247576020675863       0.303164272225832       0.410642451905322     
 -5.604434931896530E-002  9.034723473162459E-003 -0.545708827454668     
  4.949936067791225E-002 -0.501626276825866      -0.415953265751245     
 -0.485549977853053      -0.185592448696861      -0.105981570844540     
  0.239046486772510      -0.491404235960264       0.335980387803019     
  0.570632181940200       0.170584612420426       0.140968727736472     
 -0.684850299614020       6.593336373204040E-002 -0.310171442792725     
 -0.104406956553823       0.498336013227896       0.455591395499832     
 -0.212052687320400      -0.235517148175088      -0.114123917806181     
   1.14050069723224      -0.201335036317304       0.113038066727770     
 -0.815412460422673      -0.128780871328064      -0.901703833938426     
 -0.342273589348198       0.495122225873645      -7.704504886865529E-002
 -0.842852583273910      -0.622095692574005      -0.174489723266811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.94098884901483       -5.11740815972105       -4.19792956898377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.25543738197449        10.7445818675229        6.50475813054078     
**************************************************
     Configuration num.    686
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.238987340543169E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19994767794310       0.505730644150014      -4.001653110467832E-002
  5.320708009486877E-002   8.16858923640221      -6.395592891360541E-002
 -3.631552247060185E-002 -4.151553643776505E-002   7.72607320579569     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79111518649213        2.96757913841446        6.64897891664956     
   2.74497457988219        2.69473760539623        6.64887005104665     
   6.76816759860629        7.01123241668369        6.56924934693946     
   6.37381910902153        2.32880204284008        2.65312116835262     
   2.65750673398224        6.86273570503700        6.58913168698140     
   2.11582801059568        2.14546870449173        2.76741348921451     
   6.21903166595544        6.48627009938608        2.80583899401886     
   2.13950906320463        6.12068606833145        2.64580507156217     
  0.428882422547562        4.32291523159001       0.836850552202784     
   4.50484340562069        4.59363410458210       0.812533390041473     
  0.328069073930077       0.132530349222451       0.825944927825270     
   4.44485200847284       0.412652036134715       0.879130914670981     
  0.384965717499834        4.28335861421119        4.63854945642626     
   4.43789218963751        4.59149775688836        4.70157001327807     
  0.329199320434607       0.146210511079687        4.68260256919830     
   4.43944998360545       0.561192420238732        4.66251829640717     
  0.671087232320166        3.82483700440475        6.58799071046157     
  1.684124259735656E-002   2.04529679571284        1.13293403515792     
   6.70202379468139        5.15535828156580       0.480617736264421     
   3.96622760760289        4.77395507313797        6.64945948902582     
   4.82827586685638        2.68042676243992       0.465062073625820     
   2.26092787624485        4.04242293034186        1.25212192554842     
   8.15693681878209       0.897898063651816        6.70746190859821     
  0.889805993982808        6.47541312998945       0.553886114485134     
   6.43706503973795        8.31854093402850        1.05168673824903     
   4.78389058416616        8.21393413037425        6.50739178296328     
   4.00642164989344        6.43425289640511        1.13856524111513     
   2.57102171731895       0.698724872058630       0.493958785918196     
  7.610041260948534E-002   4.65761523440652        2.79753387563620     
   8.13254787478895        2.59039196854452        4.39448349461563     
   6.73200586888388        5.14887674840793        5.02681446904477     
   4.96578404874615        4.39532764517819        2.70173431088383     
   4.82123248212696        2.73959767684202        5.01423499103088     
   2.33083337991451        3.99489201210656        4.38749605362142     
  0.812501681716409        8.12258187682876        2.70295316911005     
  0.863440342289472        6.54360977548601        4.99766517665230     
   6.38347494664248        8.41259497001556        4.26816381482480     
   4.29962811998120       0.997095524925040        2.82123246530267     
   4.15385236934010        6.42198152936806        4.37640472652112     
   2.61760031660812       0.935579161322054        5.02087536731204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.448925923709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.419788082622653      -7.956991279225170E-002 -0.735435306895617     
  9.883820849591085E-002 -0.773282209059250      -0.282043255161304     
  0.197162299892569      -0.617939711914257      -1.603057628582689E-002
 -0.437256439205567       0.286683442150280       0.797374921465011     
  0.151624073259479      -0.217503629276267      -0.300839033229092     
  0.132129194426179      -0.172176521344162       0.338286258890020     
 -0.106550176831417      -6.815551774947239E-002 -0.378572622544101     
  0.942550720262545       0.105216729257960        1.04565789483931     
  -1.04204564515055       5.679959475050494E-002 -0.454034752031179     
  7.434863237199794E-002 -0.210545801040935       3.206766862303993E-002
  0.591618817610893       0.830759499239983        1.37594012851281     
  0.270534632268240       0.464005399703665      -0.455623474320083     
  0.409192874500852      -0.317582115585874        1.43356362976102     
  0.289783053757409      -0.750067795704531      -0.371748012068176     
 -0.262056472897789        1.41338070324821       0.485552096174146     
  0.605718901915943      -5.575991262950367E-002  0.839751682428932     
 -0.381368821580695       0.328749288679537       0.483327136377000     
 -0.243323458136040       0.340718617015212       0.170104557638309     
  0.271246218829656      -0.305381018294106      -0.252334249376395     
  0.186778834777607       0.556041026309638       8.194066272626556E-002
  0.499455377256151       0.275394427562821       0.199704601442404     
  0.300445751746963      -0.191347707888308      -0.247885450228846     
 -0.282002441425969      -0.101579085175900       -1.68792196835036     
 -0.232334905331890      -0.361717411139229      -0.519724200799131     
 -0.297777475716952       5.565302203876259E-002  0.336330154784975     
 -0.415503962294685       8.482799519331523E-002  0.610874366872921     
  0.397796298613810       0.485118580578276      -3.112139258552101E-002
  0.168363623581495       0.167118715826812       0.349773727890899     
  9.060660118575224E-002  0.149299596227119      -0.672319481644958     
  3.744702306612917E-002 -0.418665216151484      -0.357386740036347     
 -0.320361334195057      -8.191659798255881E-002 -0.160523371489475     
  8.023171622814529E-002 -0.391547117424268       0.280713316044381     
  0.617101955105506      -3.877893413990770E-002  0.274019259019600     
 -0.560199213542715       0.209201059784281      -0.503300525313200     
 -2.629732580282716E-002  0.168989146286018       3.732674925981596E-002
 -0.132020115676801      -0.518535451509017      -0.219675906065937     
  0.658962686753025      -0.179302467446499       0.204932258176304     
 -0.655126487058348      -0.140068762612559       -1.19356562244902     
 -0.459998204502524       0.715919514571585      -0.299809438110420     
 -0.781107255276863      -0.702234499862568      -0.223611451294187     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7854373397550      -0.645802513641699       -1.62580124018024     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.01141885117165        11.3414807005228        7.01063321754194     
**************************************************
     Configuration num.    687
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.244336559831079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09215517321015       0.465606653589647      -3.760550668248969E-002
  5.314554042542666E-002   8.21804820749228       1.789665452939934E-002
 -3.631338668584083E-002 -4.151309482822674E-002   7.72561882057764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15101154593345        3.03062252779326        6.12408399953718     
   2.23403246380308        2.71752643964643        6.15454075173700     
   6.18820981331483        7.04176580825358        6.22031250825172     
   5.74805143654183        2.48684438915398        2.33590577920419     
   2.13313348130966        7.08510902699438        6.12498588674507     
   1.65323324234376        2.35224285011528        2.31821110729104     
   5.69937581061443        6.63945245422007        2.18396642714107     
   1.75087595762113        6.38796570171172        2.34574734127440     
   8.06393575712053        4.93812658817630       0.380063368150839     
   3.94463946289607        4.81399057866676       0.294851739375058     
   7.96561052592711       0.847182618367471       0.342270770717977     
   3.96573956239542       0.744860598319680       0.287446260165354     
   7.97695781880547        5.01027533361258        4.26143711016733     
   3.96457991699641        4.73978127426720        4.19107370527445     
   8.02947536898192       0.817548150833817        4.20172489752521     
   3.95763439993806       0.583841324435962        4.19305840003397     
  0.197053759949691        3.95043057460469        6.19294928743343     
   7.63574167895937        2.72545677705155       0.770413322328828     
   6.17891015145185        5.25012172035711       1.579055894002225E-002
   3.55487173773274        5.01351331707435        6.12980955424148     
   4.42835939304828        2.92887177853930       0.106061226852195     
   1.85702852749660        4.14790965317199       0.746069963459910     
   7.44174987063411       0.932161641551184        6.05542730717919     
  0.542685957137890        6.79155907544415       0.156993119689407     
   5.86822111719162       0.351425494127994       0.677228915485766     
   4.23834957554332       0.213563700253302        6.12262427286862     
   3.70326057237767        6.66093097311777       0.620290683168196     
   2.07242907353812       0.844661928076784        7.60452962777718     
   7.79643313001299        5.35134769441353        2.24257101074025     
   7.63897008219291        2.73030791359340        3.92988550615007     
   6.05654480976243        5.33197848181728        4.58612573217923     
   4.42064893397901        4.59702108147145        2.26487161785829     
   4.28360857722328        2.81946141892330        4.55807528550395     
   1.74285140613010        4.26744311319983        3.86005833680477     
  0.469673488456065       0.173820081392538        2.35350203341966     
  0.216068181428186        6.60756587421656        4.65745266191227     
   5.85600822610564        8.50527055017450        3.76699012133852     
   3.67149890271524        1.00580359028680        2.28388881940001     
   3.58279473038258        6.61598536024259        3.91110400389431     
   2.07272892802325       0.864965364787642        4.60950308556492     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.499504142274     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.367159516011733       0.254413510429248       0.282096311166936     
 -8.729752038293018E-002  0.995972354660374      -0.270881025963729     
  0.388594521706057       0.185514249873214      -0.733760480486849     
  0.171870416604562       4.351481225928767E-002 -0.343622488903236     
  0.213820628885024       -1.04293538566854       0.427354025413341     
 -0.276934245021733       0.245982157500911       0.245211586611457     
  0.176009135391455       0.368303258650543       0.826909439906148     
  0.259894978647929      -0.500193467729888      -0.472695533620741     
  8.433704365891773E-002 -0.249068377985450      -0.593790051347319     
  0.351674391517671      -0.608961388638446       0.606147566515168     
  0.440609366990693       4.470028386296440E-002  0.437160670464469     
  0.693660477631145      -0.819201464312026       0.676838157502359     
  0.120557787324502      -0.185305181688149      -0.419138196708447     
 -0.232665047469234       0.308770649697211       0.480662299071114     
 -0.909955836862259      -0.202927960081141       0.113937600922059     
  0.234498835578804      -0.159079926714889      -0.334927765974448     
 -0.371342722405754       0.144869331082112       0.347482427183789     
 -7.581509928389857E-002 -0.218553207047577      -0.515293192470633     
  0.171480182307435      -2.241487242551551E-002  2.937552919575160E-002
 -0.223500666757414      -0.240358892756887      -0.158209806319368     
 -0.258642251471480      -0.632343644833274      -0.583404358533100     
  1.063460084938024E-002  0.174304527840372      -0.294781693625669     
  0.261767087593605       0.678824125748752       0.891024271998489     
 -0.825184675415069      -0.338131500790445      -0.253050939915955     
 -6.253081435463335E-002  0.314930067932149      -0.158603953729510     
 -5.866514803930411E-002  0.414272572934187       2.780419496248969E-003
 -0.422885855527015       0.369379327540236       0.129346753957318     
 -0.344587029945528       0.526956034538007       0.537815102649910     
 -0.433674880531481       0.279987293641099       0.423287485328253     
 -0.232949740413333      -0.106617266546603      -0.139492027279336     
  0.508673059313831      -0.894441824451119      -0.270436413945949     
 -0.164051931850966      -0.609055380724000       0.176027076687491     
  0.238675749977262       0.164483178535794      -0.231757267051546     
  0.492494029301353      -0.293765959481074       0.347715092780335     
 -0.391442145675080       5.186994960741897E-002 -0.299907440082735     
  0.488771740372857       0.620708148841572      -0.485634583534353     
  6.635421113293201E-002  0.390508128599113       0.311699821361323     
 -0.197091901673922       0.299924119058493      -0.501144765714407     
 -6.809992372242024E-002  0.235717167609541      -9.199414619309167E-002
 -0.188587361694208       3.092234971261141E-002 -0.214470472049203     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.365337003482211       -9.11562019067224        2.48987371852697     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.54308945224141        2.45798515429210        10.7492867492014     
**************************************************
     Configuration num.    688
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.244336559831079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09052533134863       0.475532804618429      -3.953316755203982E-002
  5.312591146163866E-002   8.22194613081713       2.751521255878867E-002
 -3.632402042299888E-002 -4.152525120853859E-002   7.72788113228752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14622408098045        3.04181389271486        6.12959518219830     
   2.22759608112537        2.72460095165956        6.15823361207886     
   6.18526379456463        7.05210004320425        6.21982955661129     
   5.74189914091953        2.49563862735141        2.33165190166056     
   2.12099785164178        7.09467889411803        6.13381074929764     
   1.66354696937099        2.34965655005202        2.31968576734984     
   5.69416134338712        6.65126767904655        2.18938558179746     
   1.74705882550506        6.39620250015040        2.36024751325962     
   8.06357704412789        4.94772593485128       0.376075479950748     
   3.94077355083157        4.82044502162432       0.305965116862123     
   7.96621922377796       0.860965960210242       0.342753178663821     
   3.97767777633275       0.736866209847525       0.285629409923534     
   7.97629097948940        5.03184571610361        4.27070633879086     
   3.96112798028912        4.74529193680080        4.17277241928842     
   8.03810060385741       0.842085551810553        4.19864052630959     
   3.95499336535698       0.594854038739653        4.19138056962787     
  0.223521515058272        3.94204572855184        6.20109638666462     
   7.63992737818283        2.72963766129930       0.766550866175573     
   6.18212793442610        5.24442453489726       3.459953247941999E-002
   3.53783189581460        5.02473816517747        6.14237264251177     
   4.44830275151268        2.92292456151854       8.973580166283153E-002
   1.85312932238378        4.12545355564462       0.760848521434817     
   7.43581258781133       0.919710161373421        6.06219420250841     
  0.530429451332087        6.81460081417091       0.187401459207857     
   5.85982384083575       0.360625841543459       0.638882372461257     
   4.22599801336202       0.229439671984726        6.10538270774522     
   3.68601235732886        6.68612485615632       0.652653782042132     
   2.09194159995570       0.863557291787611        7.62999070865935     
   7.78452878558130        5.38421158618576        2.23983235656517     
   7.64733056546165        2.75710541193260        3.93968861262105     
   6.07556565931681        5.32381744180024        4.56893413678504     
   4.41582737569218        4.58407571431395        2.29624464628789     
   4.29418065837422        2.83977719106922        4.57213608277984     
   1.72837572884513        4.26712852013315        3.87440006850340     
  0.438207540632553       0.187114299332348        2.36029817390453     
  0.217609008568040        6.61698328563194        4.66843323663931     
   5.87760118265076        8.50709312044923        3.78152441414790     
   3.67837114937966        1.02735401506104        2.29150682993360     
   3.55759866127828        6.62547670170447        3.93790830260351     
   2.04438377090887       0.880422209586640        4.59487195497995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.503672114566     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502266843028504       0.175694610250800       0.211548200703322     
  7.472490821584185E-002  0.920568261837708      -0.259295663269513     
  0.357558140173661       0.213218749467570      -0.777513459485362     
  0.417987968401046       1.383774820672304E-002 -0.256729669603496     
  0.244847691065119      -0.972114560874346       0.488743996253657     
 -0.445561748107273       0.248400543451475       0.296321395621147     
  0.317453939168741       0.401129000502468       0.838937991970227     
  4.753908165329283E-002 -0.442358597702912      -0.468237512667429     
  0.153629537035974      -0.299876533063494      -0.346097615516959     
  0.320036382332002      -0.613933710627392       0.495550697139310     
  0.343221601886663       0.150168992202351       0.451392784424370     
  0.491048006944882      -0.647185235818898       0.571229978666247     
  0.212332452808785      -0.338481556514793      -0.546151352735178     
 -0.365958638220496       0.308874816341611        1.16857268828773     
  -1.11069856920703      -0.200132517888543       0.289943899286858     
  0.262649241586373      -0.165344725775548      -0.310299074268596     
 -0.632407895542010       0.323506524198264       0.431954125137051     
 -0.158983544714148      -0.114532711115943      -0.493648487658343     
  2.290942892090907E-002  0.127101037397547      -0.151835765538977     
 -0.115694659200011      -0.213749221592268      -0.130155670469449     
 -0.397291077377755      -0.357528171391562      -0.370309478258861     
  9.960458234418286E-002  0.377545912820161      -0.367288644608603     
  0.332760603193639       0.810269710669202       0.814549128754884     
 -0.643795005632468      -0.584357481759217      -0.409142071882355     
  3.348221768632048E-002  0.166477412134333       6.441631673409878E-002
 -1.250670856834044E-002  0.263068557747466       0.109506476944178     
 -0.308105777402556       4.258437919302152E-002  3.867568480523906E-002
 -0.495567774024192       0.416603739513973       0.411683245833951     
 -0.337813697567358       0.251947345090762       0.375000553289354     
 -0.330654631894109      -0.192721151563877      -0.169188474921216     
  0.242394671583914      -0.663130282298491      -3.745193648842771E-002
 -0.159110080676543      -0.453376514534971      -0.337320732440040     
  0.170438334396636       6.926345390667273E-002 -0.347541914124197     
  0.675770981949094      -0.232978922267095       0.230512767918429     
 -0.215040995050146      -7.458272038375578E-002 -0.432878923902207     
  0.519375527792028       0.523901238631217      -0.465435684974445     
 -0.239388522466528       0.409110415642193       0.265768771042738     
 -6.178506795133465E-002  0.196004635344099      -0.490270985311840     
  6.497836288440836E-002  0.191741396252610      -0.238852235564110     
  0.120217961586402      -5.808382184484314E-002 -0.137960538879919     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.44721892040351       -11.6168538115173        1.34558689706544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.46101082424933        1.31598101445406        11.2055761858389     
**************************************************
     Configuration num.    689
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.244336559831079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08920300521836       0.484974829873569      -3.999473515682023E-002
  5.310692708710059E-002   8.22520083635323       3.610265173501170E-002
 -3.633934189811694E-002 -4.154276656327788E-002   7.73114075325200     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14279025850368        3.05255911316687        6.13688879214235     
   2.22170510084285        2.73255577786182        6.16294421506628     
   6.18327409942030        7.06189790134725        6.21894035793745     
   5.73655830541123        2.50311268605929        2.32890075577232     
   2.10893469095868        7.10221688155780        6.14342155898616     
   1.67330215513986        2.34784259333394        2.32178092525765     
   5.68978812014646        6.66271717338469        2.19654684529141     
   1.74353352891324        6.40309386509083        2.37369494402942     
   8.06388034427753        4.95608359079319       0.369971421561841     
   3.93781732389459        4.82271950385383       0.318009992662930     
   7.96873050141861       0.875195519483079       0.346766837479417     
   3.99132108989633       0.726155565244325       0.287242666215786     
   7.97667677922420        5.05165040160774        4.27838189485681     
   3.95687042884804        4.75069699164743        4.16040256892179     
   8.04081136152020       0.864699936043913        4.19914506053816     
   3.95408372086187       0.604504375802248        4.18938233790727     
  0.239826497654678        3.93937727927216        6.21926503234571     
   7.64120655838351        2.73550617664209       0.757953190096041     
   6.18687357714782        5.23847376107605       5.075139057882789E-002
   3.51978875049423        5.03149761342149        6.15247535456792     
   4.46115180084909        2.91151851429794       7.046472935053119E-002
   1.84863851499000        4.10798449950828       0.771889890963890     
   7.43563590262869       0.920062837044633        6.08405459058454     
  0.508996183122610        6.82601937742301       0.213600108764279     
   5.85232827258508       0.370120186444052       0.601985683489727     
   4.21565072933726       0.249524234464606        6.08853313849699     
   3.66500060418044        6.71232998140222       0.683759329156330     
   2.10355864307860       0.889293488125080        7.66384716910264     
   7.76730444981247        5.42211163907322        2.24539507074496     
   7.64994278689826        2.77997858615414        3.94924963346356     
   6.09896457528380        5.30613713187866        4.55269716152279     
   4.40644090571717        4.56772029660404        2.32196340315182     
   4.30579976580860        2.85853515102320        4.58356576015567     
   1.72252486002881        4.26171519107243        3.89097878547534     
  0.403434755119540       0.197964631800520        2.36409586604707     
  0.227619556401610        6.63298612235841        4.67507531156820     
   5.89564580749120        8.51341701551564        3.80182374313039     
   3.68642532162768        1.05023896076473        2.29252826267152     
   3.53206887698711        6.63731131610281        3.96116392164216     
   2.01736908537819       0.891602281546785        4.57762380623888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.484269441185     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.616534482859761       9.691930965356135E-002  0.145884366583523     
  0.211953896991237       0.782458490969197      -0.239309333992280     
  0.353543334744812       0.279246489169666      -0.772291353869207     
  0.635949575300161       1.086111272446576E-002 -0.202702122668794     
  0.268550104547916      -0.845902536639163       0.561779121360737     
 -0.598987184521386       0.212315795978668       0.299329383225106     
  0.423401354094756       0.416826804648602       0.807060891472931     
 -0.177704864086115      -0.362903197019633      -0.476821463085373     
  0.187818022424439      -0.278938304930464       6.083200626075050E-004
  0.261265344150584      -0.576642994647787       0.352236442248695     
  0.251860038421020       0.205806898966943       0.432510163049982     
  0.119718360313514      -0.424385196925900       0.402355571628399     
  0.381685633294682      -0.504412691304692      -0.609571064515888     
 -0.490703380151280       0.284801447671005        1.73200895180812     
  -1.23816267502888      -0.149119269629931       0.441328448495753     
  0.198906809219388      -0.131388507415002      -0.296832849514418     
 -0.796085541005277       0.471668911940862       0.325411133098554     
 -0.226790178997829       3.852042432157459E-003 -0.407775342288648     
 -0.187405706006380       0.274772446085638      -0.299528502662317     
 -5.750192246813630E-003 -0.165791755350493      -3.289208726617412E-002
 -0.518507181581298      -7.371545347200183E-002 -0.150509656165660     
  0.178795669025144       0.551918205755932      -0.408387548235721     
  0.389840095596585       0.823001923129939       0.580232277412371     
 -0.444239525106404      -0.742859704326901      -0.550723220616835     
  0.157825028756354      -1.845025637042604E-002  0.295510028194353     
  1.298415559418876E-002  8.732051067609002E-002  0.257113599495596     
 -0.158577901360305      -0.277543326504140      -6.556706088436684E-002
 -0.536462285872286       0.259161936766567       0.257066711785950     
 -0.175196422074881       0.157018808998680       0.262363973041040     
 -0.381455128076598      -0.264479200366168      -0.182643799503597     
 -0.126165388119185      -0.362240312158193       0.189253063438696     
 -0.114889042696840      -0.273041657407916      -0.819039499095824     
  8.377415322427097E-002 -5.731810690368216E-003 -0.446186148472104     
  0.754541824856455      -0.151001516199758       0.119113403849607     
 -6.020030981466108E-002 -0.164352071248430      -0.511790908062254     
  0.477168016265248       0.391537256723943      -0.413534598407741     
 -0.440418204075417       0.370273338609903       0.195806990796650     
  7.833005899323785E-002  7.793832929065794E-002 -0.393380997736665     
  0.224699727715595       0.115460962916335      -0.342123527133394     
  0.405966240297314      -0.107267128350388      -3.766890792360962E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.12154760057018       -15.1411815689527      -0.108075612334202     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.52929789523969       0.147268217897277        11.3215251526901     
**************************************************
     Configuration num.    690
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.244336559831079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13311196044283       0.376069119884820      -2.106065098331600E-002
  5.231689086526446E-002   8.15823882636958       0.112474110598090     
 -3.613605746074461E-002 -4.131037386068794E-002   7.68789229273072     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01694533087708        3.27223649823204        5.96077410661736     
   2.06375623826334        2.83770611498796        5.99026334665042     
   6.17852090736405        7.15857304808093        5.92146351783780     
   5.65674037412939        2.36691704313477        2.10098725530954     
   1.98273908633730        6.96912607059349        5.96905443666756     
   1.47705974398404        2.49440874988808        2.09591404612802     
   5.69633102073505        6.69959162506357        2.10275542982184     
   1.70005544930683        6.47114231211107        2.22026425192343     
   7.96093335268670        4.94649296951989       0.162261416700552     
   3.81736446977439        4.75968888433412       0.284708371890208     
   7.85990773475057       0.925385798316560       0.147748043896753     
   3.80350605641260       0.746422112486951       0.156811993816217     
   7.96781216631953        5.02017813910329        4.06415646515090     
   3.91136699169736        4.78105566054150        4.05220427808685     
   7.90385491996551       0.980106438567855        4.04925545110615     
   3.84387311947155       0.649219498082704        4.00587298049261     
  3.137335874826155E-002   4.28905039816247        5.94374730772098     
   7.51922933883201        2.80348456968001       0.497766590327433     
   6.07931439912558        5.18325418596666        7.56011527091566     
   3.37793207280140        5.00231523050385        6.03660183225341     
   4.26759419763636        2.85296101201394        7.60705752942569     
   1.69675145995569        4.18759982821588       0.615106997872092     
   7.36244672044462        1.18251080106931        5.95683708354961     
  0.129548832664679        6.83109857112337        7.59166033579880     
   5.72462784913577       0.434325475054449       0.608934178934446     
   4.14318748995535       0.304844052217912        6.01973637704025     
   3.51744224040518        6.60557921378207       0.637795478308590     
   1.86524282387252       0.903576632584074        7.51814105968189     
   7.76819745452369        5.51043881770678        2.15928490121824     
   7.62699210583286        2.83147301165459        3.60075921472636     
   6.03905685001719        5.25289822530873        4.42017515644926     
   4.37630601177050        4.55475628811043        2.21329096978158     
   4.20983968285054        2.85383008628299        4.37899433832643     
   1.79941339111207        4.37457575950773        3.69631336511192     
  8.242850932022511E-002  0.263113014261742        2.12607415813025     
  9.776248082222525E-002   6.86324439122745        4.53674139729005     
   5.69861060407586       0.438473905729642        3.64055530345941     
   3.46125219587930        1.12310993026761        2.19404320348280     
   3.50872186849568        6.63490627780852        3.89111734313649     
   1.92177652835223       0.979753565919070        4.41318940773163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.523863473201     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.735203093514559E-002 -0.860451983068683       6.333903570132154E-002
  0.325152514236443      -0.101257651581670      -0.552885313154838     
  9.828361974721467E-002 -0.185751289719980       0.775264068111339     
  0.272390272547812        1.21614793981859       0.179293249082859     
  0.309364282362236       0.292963923660425       0.817071973004934     
 -5.145712041391679E-002 -0.922247555924124       0.909526984638726     
  7.794991574307600E-002 -0.393129947584208       0.262474394111873     
 -0.436141626233207       0.416293468070186      -0.321352869424257     
 -6.065426930887203E-002  0.615091440661683       0.989902488836738     
  0.614590827665199      -0.185736654220541       0.121195091297607     
  0.311474010608835      -1.938577768920215E-002  0.196789739550693     
  0.135830903313318      -0.333858488060211       0.798277627799556     
 -4.813680554736278E-003 -8.194285914406632E-002 -0.827723658721496     
 -0.477518974190169      -0.725078930483348       0.884691303197788     
  0.132621871858801      -0.295912182359947      -0.313505598137183     
 -0.968378411688049       0.525583999362313        1.10752880900058     
  0.810792540884075      -0.562210249121557       0.535496934008736     
  0.110512136001082       0.225427976728294      -1.911774614444933E-002
 -0.511214870707255       0.516656451193998       6.385334978253408E-003
  0.250654925958221      -0.464753102327951       9.118200508341523E-002
 -0.578722476916653       7.396749411423027E-002 -1.543440481880320E-003
  0.189558792442847       0.880620860709055      -0.988620685385106     
 -1.374925040502331E-002  0.354284080870050      -0.441126437819438     
  7.532424743634526E-002 -0.616731495020340      -1.014834105287068E-002
 -0.443441800068757      -4.293203365736067E-004 -0.493591170611449     
 -0.357647347655622      -0.179682346180390       -1.00175182410521     
 -0.180013165721199       0.444178888691123       6.169640604153471E-003
  0.317030671858519       0.355957363904585      -1.767888230130982E-002
 -6.060031000295292E-002 -0.248733011625083      -0.241242140733426     
 -0.284701256632590       0.131223004241422       0.534961085143621     
  2.828848944664121E-002  0.177442552481777      -0.215926152136742     
  3.464968734430133E-002 -0.134319153745823       -1.08783738440140     
  6.443654345475065E-002  0.413098060013178       0.188219061203117     
 -0.831369126600038       8.092920706862299E-002  0.358286788613823     
  0.355424427548530      -7.318470353429668E-002 -7.055833889889571E-002
  0.196026987102020      -0.180297605799720      -0.422908347354378     
  0.240862109878674      -0.428047990242723       9.635259715122922E-002
  0.209792314447813      -0.283491317929097       -1.34098156423872     
  2.818578751512792E-002  0.725243404240466      -0.530525876182132     
  0.122135597367000      -0.220046111677623       7.668824043883082E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.16167690869490        3.67145677248052        19.9359118257189     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.01240999383490       -9.74932886307330        5.33829148100453     
**************************************************
     Configuration num.    691
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.244336559831079E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14069471619902       0.370985172476093      -1.890715157565525E-002
  5.240649703533887E-002   8.16631376862069       0.104478527797689     
 -3.612863057045792E-002 -4.130188351514175E-002   7.68631223290638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01707488468523        3.27069628595785        5.95548588876498     
   2.05833500125979        2.84176108556261        5.99339998051073     
   6.18927314410081        7.15930699054668        5.91647122599763     
   5.66660076649759        2.35271508739386        2.09112463461126     
   1.98441888980332        6.97759174270854        5.95357447361360     
   1.47955660140458        2.50327253410595        2.08910831210454     
   5.70073984006613        6.70791995531262        2.09628803497280     
   1.69469752813603        6.48284166533186        2.21176740980575     
   7.96862707191834        4.94767890428699       0.151599413008018     
   3.81440908317490        4.76161357750900       0.281995466029754     
   7.86512546878861       0.913209199372048       0.155321530368611     
   3.79799517308384       0.752527338602525       0.161398110267626     
   7.97105931008103        5.01987842547383        4.04680247925666     
   3.91486173180026        4.77871620543757        4.03144095177223     
   7.90713446407535       0.973050152889355        4.05161817325967     
   3.84257059549999       0.649996092356372        4.01006045149611     
  3.303193824476902E-002   4.29673045398285        5.95954934534355     
   7.53841781885888        2.79164356695437       0.490072392225164     
   6.05918535668665        5.16620005740428        7.56070527659235     
   3.38499468873576        5.00608806252975        6.00277376529487     
   4.25760123754978        2.84958508473669        7.62499710607717     
   1.71547125522904        4.21624044002888       0.638681105472597     
   7.37217844456221        1.16383924665055        5.95763785147285     
  0.114731786536796        6.81814273416056        7.56377993067025     
   5.72529927426009       0.439316629165770       0.618189415900702     
   4.12073923847923       0.336285854465895        6.02350563512117     
   3.51302401501739        6.60316446259336       0.631297374696921     
   1.87426186694096       0.916037631717267        7.51863428887727     
   7.80508869270748        5.48636408501513        2.12549297385361     
   7.64898181319687        2.84651546978904        3.59618018586943     
   6.05691803695612        5.25914787068266        4.44283864250336     
   4.37930392313892        4.57631221471236        2.17949244383596     
   4.21163618741101        2.86212238719175        4.35517395044100     
   1.82561321526120        4.38061284606497        3.70929857414511     
  6.774510698697880E-002  0.262180212988321        2.10942896529454     
  9.732799830881909E-002   6.86649121596224        4.52892640795940     
   5.71122360879552       0.430165182257398        3.68175459363413     
   3.46858440316767        1.12365875878589        2.16586750560739     
   3.52783561447688        6.64946360076018        3.85252938363260     
   1.91570777462239       0.962548194784566        4.41975525502541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.517470596656     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.018935040692891E-002 -0.848220651800319       0.164308598427421     
  0.368333830328564      -7.649466583824997E-002 -0.595951185403398     
 -8.192065024963252E-002 -9.610332454201118E-002  0.855837013220582     
  0.229522214865928        1.35802925052303       0.213833169596496     
  0.360009350233831       0.213038424319355       0.875873524635016     
 -2.566918867191481E-002 -0.886781541125780       0.871385657669723     
  6.108762669310621E-002 -0.476685259846999       0.192991716071411     
 -0.278419551417723       0.351111969245183      -0.401950032082361     
 -0.139933109302818       0.673939370407156        1.17925277251171     
  0.643847058373313      -0.144819864399250      -6.453062053026457E-002
  0.330588141726141      -6.623084591565692E-002 -6.326474972661196E-002
  0.181452390480519      -0.349339611928317       0.765296794339406     
  0.266904655390224      -0.214927325770980      -0.453092732027234     
 -0.504181459913692      -0.500042741065295       0.761004541559834     
  0.155382547910790      -0.173192292859428      -0.375009028990738     
 -0.919750054684535       0.538079281529876       0.934047028809027     
  0.785398345331906      -0.590388749581859       4.664343070330585E-002
  7.370626131396719E-002  0.250484998835030       4.388972052181792E-003
 -0.224283851312943       0.535747838346700      -2.713903709766445E-002
  0.244195465548501      -0.479492082015294       0.291723093522271     
 -0.481841577040036       0.129978595359182      -0.195459225937537     
  6.013741479003055E-002  0.777413821010112       -1.19007883783170     
 -2.501481304914234E-002  0.469751209328425      -0.441174189008008     
  0.104416322901402      -0.387867547533619       9.098068961727743E-002
 -0.444096666570149      -0.117103941977002      -0.510884630729023     
 -0.133158725905427      -0.356891469856629       -1.06800126058833     
 -0.168516057746056       0.583974006887074      -5.460244940402337E-002
  0.108749887394245       0.293719347955111      -7.532753107408843E-003
 -0.372440310546205      -0.101454885146343       4.195055456730590E-002
 -0.330519223347058      -8.159524758109661E-002  0.600173154592985     
 -8.514194536020273E-002  0.105168223709900      -0.499518277606326     
  0.175730494190784      -0.254910118548577      -0.564844168832171     
  0.126012187978577       0.306858537096552       0.196511969690462     
  -1.09029014317795       0.100552853322008       0.254197289365525     
  0.356973840893129      -9.900915273227558E-002  0.202643035007027     
  0.167776786608491      -0.182312432653881      -0.542884717621566     
  0.137606212193257      -0.329506796040464      -0.147690512606822     
  0.220435226210986      -0.333856469902039      -0.872840160983729     
  3.567097404590013E-002  0.610935229465409      -0.389765032607264     
  0.151636566566842      -0.142337223831815      -5.545635460920596E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.95782410988638      -0.888729646084448        16.9534998608843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.03946103215163       -8.34543203424178        5.01074144534375     
**************************************************
     Configuration num.    692
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.249597023692119E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14777571249802       0.366769495212379      -1.685852357239484E-002
  5.249815499271616E-002   8.17482964698305       9.665531271786271E-002
 -3.612267061583925E-002 -4.129507015555238E-002   7.68504426145610     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01693850239748        3.26864106197381        5.95089683888391     
   2.05277224083649        2.84655016682549        5.99593356806931     
   6.19956506218815        7.16146924491496        5.91388753748302     
   5.67667376708019        2.34111945409036        2.08140295371175     
   1.98697002059193        6.98678739049662        5.94002811997484     
   1.48252477477392        2.51006183123313        2.08411378380201     
   5.70527760740986        6.71682602019411        2.08986408520186     
   1.68923246541168        6.49549629517156        2.20224186951838     
   7.97605306149576        4.95338049712274       0.147346578274984     
   3.81389595165139        4.76411679924176       0.277873837756911     
   7.87020453909563       0.900039171927811       0.162094369975825     
   3.79321775044494       0.757611552827117       0.168567478022866     
   7.97450126391712        5.02032345153433        4.02739757158836     
   3.91611791879369        4.77497979174697        4.01524491239954     
   7.91086185955414       0.965536299340497        4.05213734202098     
   3.83710120757980       0.651706385153316        4.01900415830823     
  4.798609629215443E-002   4.29654763639672        5.97345651084836     
   7.55891181036441        2.78217425725088       0.481011401057168     
   6.03559797838771        5.15715757873948        7.56085804991716     
   3.39436658158630        5.00250634741404        5.97413323867169     
   4.24133755961154        2.84970732480803        7.64126682201080     
   1.73594150307610        4.25659671368166       0.642829639664454     
   7.38253646401154        1.15414449043435        5.95202870904686     
  0.100549027478432        6.80008853108675        7.53774500507280     
   5.72022364469356       0.445486285874903       0.616393759536082     
   4.09678094952216       0.362274863694054        6.01228181518126     
   3.50642322528702        6.61070120761639       0.624258165086261     
   1.88380412179981       0.933262840880642        7.51805180958252     
   7.83396722797275        5.46360894952513        2.09212073560678     
   7.66481422436369        2.86068442403983        3.60102974329200     
   6.07124087055074        5.26788132770836        4.45746638053908     
   4.38199062560360        4.59538752419597        2.13898028311213     
   4.21540578420782        2.87579186134303        4.33502741196897     
   1.83145821260691        4.38692614091315        3.72518723875240     
  5.860823255570829E-002  0.261322689514174        2.09399418656353     
  0.101407003968422        6.86816117483555        4.51219359890770     
   5.72460097631092       0.415792062031697        3.72173682319289     
   3.47870371928646        1.12223219209111        2.12261204387718     
   3.54522744998918        6.67168185452440        3.80800177164962     
   1.91400846824019       0.943669402663416        4.42218108974532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.540651721021     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.220756655427180E-002 -0.765702574604250       0.267311043432181     
  0.389434451844695      -4.596933942676897E-002 -0.576403000427258     
 -0.230010943323326      -4.841626081035784E-002  0.872062485197032     
  0.172301103475935        1.45992935702456       0.243039901906389     
  0.408832328453722       8.743737690825673E-002  0.917584480736017     
  1.301725441245142E-002 -0.725612329661530       0.701983679024516     
 -3.426116623303494E-002 -0.541738337180824       0.137269174969573     
 -9.990012038278523E-002  0.272366418081280      -0.471807044993624     
 -0.203658387482981       0.683658149660031        1.16589234402671     
  0.622618757164563      -1.938975570552922E-003 -0.264534015166505     
  0.343792282520307      -6.679641210698373E-002 -0.374926191580000     
  0.212912495964822      -0.405338384326897       0.477788801083854     
  0.424022283947883      -0.314700865792365      -6.335964156450387E-002
 -0.501835253601347      -0.144756448003416       0.523827119456766     
  0.158260482770371      -8.917235713837390E-002 -0.397139689226892     
 -0.722922376116493       0.505488191360701       0.606325372312131     
  0.619197695310079      -0.570538627684842      -0.346500030503240     
  3.287941809484578E-002  0.245041249102877       6.734818315028648E-002
  7.868286484024326E-002  0.515885021649365      -8.469039684624186E-002
  0.223212926405963      -0.391771501249156       0.365931672187610     
 -0.332769350698343       0.129197328269356      -0.376876170830374     
 -9.119378184864736E-002  0.501350877030003       -1.12994491074914     
 -3.783279977633333E-003  0.482750875434413      -0.340175017191494     
  0.120695423942245      -8.858249620587946E-002  0.179971247968054     
 -0.340373432769130      -0.218461742890233      -0.488712761452645     
  3.960844480404922E-002 -0.468637756088465      -0.892532373225007     
 -0.136276854183576       0.620343488463852      -0.142376206658578     
 -0.124689542194444       0.209255083241013       1.145671035896337E-002
 -0.601380563168890       2.267211389049863E-002  0.331341592809530     
 -0.343679525169980      -0.278896051467238       0.566979888073634     
 -0.135226543702237       2.171603928760395E-002 -0.689849716109482     
  0.275343107422902      -0.363128545967153       0.134926266743020     
  0.154525689567667       0.122951835586522       0.146971425755470     
  -1.14093214369084       9.765452455666888E-002  8.624393192388075E-002
  0.337730407922063      -9.031060032330805E-002  0.436991021707069     
  0.137566988182270      -0.168429071532334      -0.580973823438616     
 -1.359620873059210E-002 -0.169815083384799      -0.401831835751899     
  0.181971880873794      -0.317601611978253      -0.175274707445864     
  2.402705346656758E-002  0.347016934380614      -0.207142129631244     
  0.114266902402418      -3.655713997585539E-002 -0.201536637200849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4591303106926       -7.30547615825503        13.3454346276161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.79795845306985       -6.84348332984576        5.15633271538642     
**************************************************
     Configuration num.    693
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.249597023692119E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15526197667863       0.362462949943373      -1.499670911259812E-002
  5.259311607268426E-002   8.18369692950366       8.861196511451766E-002
 -3.612098907455084E-002 -4.129314783462951E-002   7.68468651605638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01675051168074        3.26559129307093        5.94788167619359     
   2.04738157479557        2.85164822066117        5.99852982909914     
   6.21011044631661        7.16364024151929        5.91389376433988     
   5.68713783039277        2.33154237982946        2.07194614710146     
   1.99103705415400        6.99597550453749        5.92888701984174     
   1.48614411270767        2.51514382855999        2.07958536208607     
   5.71056483033782        6.72525244115455        2.08363602279732     
   1.68387839187211        6.50966526352991        2.19209649834873     
   7.98175282033823        4.96277002173679       0.148403405952537     
   3.81656859858045        4.76683708509452       0.272316359449275     
   7.87682538888617       0.887284768034464       0.167344797498087     
   3.79059522144052       0.761725773384036       0.178876749817917     
   7.98029993091835        5.02092771913700        4.00754258918493     
   3.91632725487947        4.77090467799807        4.00093766562709     
   7.91572885958431       0.958282635594695        4.05157452247909     
   3.83012825272140       0.655750224981044        4.03067578040485     
  7.316928415728824E-002   4.28974092345224        5.98031352424622     
   7.57890612302911        2.77545796545512       0.470722179796092     
   6.01068149065848        5.15541921480629        7.56221522879946     
   3.40780308271373        4.99548406664519        5.95192662669638     
   4.22175484441272        2.85040668520696        7.65171630255796     
   1.75460193970154        4.30525763692664       0.628621193525097     
   7.39591630229396        1.15525932166196        5.94243851376900     
  9.017143557770667E-002   6.77903484712777        7.51633163304763     
   5.70909665718061       0.446977217097235       0.605903649202520     
   4.07362672456902       0.383559671994560        5.98958329681817     
   3.49585363926607        6.62983771010022       0.613290709600423     
   1.88883630723669       0.953135238788909        7.51866556967879     
   7.85301667998397        5.44382190870752        2.06427409186989     
   7.67621118855691        2.87166402065993        3.61490341846130     
   6.08333645069577        5.27515661432764        4.45956250977479     
   4.38714710268031        4.60904185221159        2.10106589474801     
   4.22109104911594        2.89322929022124        4.31807792384633     
   1.81674997246306        4.39318405236879        3.74260267878107     
  5.422736937943580E-002  0.259605771570663        2.08391508547604     
  0.109539977725775        6.86952357137418        4.48895936367417     
   5.73966920880176       0.401066890595994        3.75708759333051     
   3.49135698957136        1.11807464210225        2.07481272327801     
   3.56306169250294        6.70007449089627        3.76001566285392     
   1.91386276635037       0.924704901690546        4.42099285723048     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.532965508479     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.830427147684418E-002 -0.638159189307212       0.305690160201981     
  0.387497018114924      -1.591794143731534E-002 -0.547330692214897     
 -0.345365012908104      -1.716013881901964E-002  0.784385075395932     
  0.121599264828429        1.52930851673400       0.284554733566520     
  0.449665054620482      -5.382903805712552E-002  0.931353676373353     
  3.826709557591190E-002 -0.506868550120081       0.492660659281689     
 -0.173767995793610      -0.589882337793953       0.127933840818646     
  7.031639844208350E-002  0.196987727818644      -0.521214592632865     
 -0.190915497640981       0.616844429777975       0.906788992628241     
  0.543787528623408       0.239705780756072      -0.478576580563622     
  0.364225119704459      -3.991586743188837E-002 -0.677719285401946     
  0.166180112052684      -0.514009299164452      -0.102000197282368     
  0.454261694176768      -0.388222846117473       0.292525667011701     
 -0.488201625209255       0.262236413881025       0.303136726827231     
  0.147540229866182      -4.134304798094766E-002 -0.383039479447100     
 -0.442237053226568       0.413984508523267       0.254023397694188     
  0.321008329008382      -0.489746825808666      -0.510842686450077     
 -1.288041764064132E-002  0.218027533896008       0.168531793816886     
  0.361122298584121       0.474376536379171      -0.164598176418855     
  0.192593750060259      -0.254658460241953       0.352701759969372     
 -0.167069645131249       0.114330778636725      -0.495763455831799     
 -0.252627985134917       0.136676621152450      -0.881944908581611     
  1.622700964458621E-002  0.381494648395944      -0.151435570795756     
  9.768485268598787E-002  0.252417734955099       0.242977458254999     
 -0.125903529494348      -0.261821990698846      -0.440873248820029     
  0.172564178624215      -0.535138849842640      -0.498680034335103     
 -6.522741810022518E-002  0.510635724522347      -0.224971571539860     
 -0.292376232921145       0.118585573694819       5.234482163786076E-002
 -0.732332642346394       0.121892456441527       0.586042511998925     
 -0.335400042178383      -0.443403639801671       0.427632977805548     
 -0.112767604606372      -2.650641371490615E-002 -0.750335871327339     
  0.326561270251704      -0.439962916107068       0.767667943430185     
  0.156163089587814      -0.120828863841188       6.797305631588017E-002
 -0.996523037646220       8.094200150868901E-002 -0.128270412827298     
  0.291496118872569      -3.848755540919060E-002  0.556555188749200     
  9.174314789118060E-002 -0.142230072853150      -0.532653548161431     
 -0.172879726334614      -2.987473155650769E-003 -0.633740184220265     
  8.040114114657021E-002 -0.204091192512986       0.615381258499634     
 -1.407720194964528E-002  2.455743530294069E-003 -1.669283807101515E-002
  4.847299499520177E-002  8.930588196944875E-002 -0.337628138371886     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5238013454693       -15.0252599109499        10.2448634058334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.35917487990972       -5.46134198321330        5.54420912899403     
**************************************************
     Configuration num.    694
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.249597023692119E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16194360751931       0.358664588933566      -1.282769434532453E-002
  5.268426399894619E-002   8.19237857014503       8.112819076981614E-002
 -3.612335330645514E-002 -4.129585060052770E-002   7.68518950286540     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01608392385930        3.26184799419997        5.94706504639428     
   2.04209482166944        2.85763841215147        6.00081576823795     
   6.21946489271496        7.16549663852439        5.91662678043206     
   5.69769728028186        2.32498005403395        2.06373483178911     
   1.99553772701086        7.00472378628185        5.92017788938974     
   1.48937144988641        2.52010704540401        2.07566531320156     
   5.71483091669911        6.73265547546292        2.07910861065836     
   1.67847208372732        6.52451681655324        2.18193867440241     
   7.98491826666046        4.97575192430707       0.153381425925204     
   3.82180626137354        4.77104802283357       0.265189010873049     
   7.88389623814391       0.876736861870106       0.168731913515613     
   3.78915721470583       0.763623832732340       0.189284827133934     
   7.98774679905584        5.02093262811559        3.99017024386736     
   3.91515518533979        4.76795479750970        3.98941438855902     
   7.92092637230720       0.951947582734819        4.04902970179737     
   3.82089593987655       0.661892662044422        4.04343132399969     
  0.102234379675605        4.27668643791549        5.98009384574663     
   7.59898415703078        2.77146178327939       0.464334127195990     
   5.98897515354607        5.15962462581936        7.56199306671704     
   3.42529150603973        4.98311661568884        5.93698875897947     
   4.20138245667134        2.85361990554991        7.65694736475469     
   1.76801526095324        4.35493218242446       0.601518706390008     
   7.41020739517534        1.16250213458222        5.93338673493133     
  8.209966289490214E-002   6.76030565074756        7.50202091239289     
   5.69458739530984       0.442348870728526       0.589158407561233     
   4.05092115571484       0.397263118943960        5.95881261391386     
   3.48359548285068        6.65760059596045       0.598635135369483     
   1.88841627222744       0.974041694922122        7.52354156204497     
   7.85940397851505        5.42741977998810        2.04419560171291     
   7.67971902776266        2.87809857433863        3.63822470581694     
   6.09351100583247        5.28146357590504        4.45018213581511     
   4.39780668052494        4.61623517723951        2.07366730773637     
   4.23034140969493        2.90965108944146        4.30305064393584     
   1.78517886900357        4.40289124055335        3.75824598864074     
  5.487193581055991E-002  0.256678316292737        2.07902267046505     
  0.116583126532905        6.86931014380415        4.45947907540948     
   5.74851694551109       0.389013044723800        3.78361696943517     
   3.50447892557483        1.11145005974941        2.03589200662799     
   3.58145098958919        6.72859326962536        3.71323020851479     
   1.91454766787730       0.908459706022022        4.41645022859554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.468199660711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111409992430971      -0.494123331701311       0.259781502992182     
  0.379810662464736      -1.319361721303902E-002 -0.518833057935874     
 -0.433602066755253       4.612454923619150E-004  0.598507372061246     
  6.416865184253076E-002   1.54932096147434       0.347046854834227     
  0.462015362025062      -0.189719149805548       0.904536517802861     
  4.266586544800607E-002 -0.333511021073153       0.308271320272138     
 -0.306368906649017      -0.608729123099018       0.176564725889469     
  0.203579848341594       0.136712789165716      -0.539021064810187     
 -0.115648349261588       0.474727106869569       0.471082722108122     
  0.443830896900854       0.485406548792540      -0.619403974616990     
  0.395693854986185       1.433705549624223E-002 -0.852164486042519     
  5.416531319954201E-002 -0.628575412717078      -0.785079856717574     
  0.324009042537579      -0.413038642046373       0.592939974575608     
 -0.421795369937757       0.610777528049208       0.127693819404684     
  0.112643640623419      -2.538460669705063E-002 -0.325625774059362     
 -0.134193361836161       0.304589259974306      -0.139720705440070     
 -4.650893723665028E-002 -0.340772409760287      -0.466473409814791     
 -7.291535071554146E-002  0.185452186570379       0.265782916297859     
  0.578219493597157       0.429757182637366      -0.237996178440693     
  0.133460387961314      -7.147351717192676E-002  0.287463606401814     
 -1.373820947843676E-002  6.418056932317844E-002 -0.545810434617188     
 -0.379359375116674      -0.194665411962369      -0.556495932109255     
  2.256531144321283E-002  0.217132068513993       4.015105000405943E-002
  7.287364910483253E-002  0.554062559058626       0.252276444698109     
  0.136013750052197      -0.234942474522793      -0.383776778989133     
  0.271258923684433      -0.578639360656799       6.126333086646868E-002
  1.697737345894966E-002  0.309660938910655      -0.292218737976653     
 -0.364239400488475       2.433917987860427E-002  8.863755135640503E-002
 -0.756989785402096       0.195959677981549       0.784487730529814     
 -0.295981350885015      -0.563302860898010       0.208138172244136     
 -4.764432497985993E-002 -4.109480668460921E-002 -0.689479489678092     
  0.299320473367819      -0.468346819200146        1.15631690429261     
  0.121005596999122      -0.352715864864561      -1.761504294304983E-003
 -0.663623213516393       3.404308658819224E-002 -0.353349049466898     
  0.220276236473457       4.966189082409779E-002  0.548761195059849     
  7.192150593181255E-002 -9.641308097558633E-002 -0.397913470853327     
 -0.252072537949877       0.132579322267823      -0.805603546448922     
 -5.724244092367026E-002 -1.942728689764772E-002   1.33033542437028     
 -9.773375586921271E-002 -0.329650984319054       0.161221108654461     
 -5.926735610272352E-002  0.209536350281409      -0.423528380111446     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1838853888709       -22.3152701969997        8.05531962348545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.66133175939707       -4.39272010505588        5.82101125074216     
**************************************************
     Configuration num.    695
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.249597023692119E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16775894789032       0.355116948215977      -9.936827552363837E-003
  5.276575019580668E-002   8.19958475411451       7.366693528885725E-002
 -3.612752242925548E-002 -4.130061669936717E-002   7.68607647751883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01494302896069        3.25675089512379        5.94768737282226     
   2.03746334747576        2.86382170771411        6.00260687203228     
   6.22760685433880        7.16506723080688        5.92105692263822     
   5.70843908398601        2.32197902230756        2.05634831728152     
   2.00094252059321        7.01112996351290        5.91324937650867     
   1.49258158627370        2.52405501801937        2.07286913065062     
   5.71728375676704        6.73771163889660        2.07631332761045     
   1.67362494622457        6.53832810064148        2.17050629978450     
   7.98592891974738        4.99038435723746       0.160977574934201     
   3.82863234060853        4.77671541096506       0.256451051148681     
   7.89200472841870       0.866271203019761       0.166647016527250     
   3.78764577985887       0.762172291451478       0.197459105041062     
   7.99550412617210        5.01855370332000        3.97576429383219     
   3.91187619353792        4.76835097465107        3.97938370258921     
   7.92674499850508       0.946067704891130        4.04482571180516     
   3.81082536190969       0.670160526911806        4.05560392099338     
  0.132653843450672        4.26234752798387        5.97296579289849     
   7.61874460526652        2.76974032169037       0.461991727124758     
   5.97384404622775        5.16787640616698        7.56045483540093     
   3.44341682851606        4.96759380024785        5.92963093750452     
   4.18156709875654        2.85829381195964        7.65623392134783     
   1.77669934538847        4.40065303553121       0.565693952861529     
   7.42680479292163        1.17481280887247        5.92988201671166     
  7.650841696317064E-002   6.74999534692730        7.49360081688592     
   5.68131699121982       0.432084794214862       0.564812632992184     
   4.03130654313135       0.402853939707088        5.93279755598942     
   3.47097543956155        6.68982144471751       0.578436167547337     
   1.88121294123307       0.992793333471607        7.53047584078336     
   7.85563746810342        5.41406246562519        2.03469875495980     
   7.67594083796877        2.87677329990849        3.66591456353934     
   6.10224903673393        5.28726188160010        4.42972213857271     
   4.41312086352557        4.61557963651508        2.06278912608409     
   4.24231253039184        2.92274151021791        4.28762123313002     
   1.73983544965518        4.41115571557459        3.77049254214929     
  5.818080905391267E-002  0.255634614833015        2.07927826728643     
  0.123890888176250        6.86583425620294        4.42501318148412     
   5.75125615414922       0.381125187614904        3.79755337996439     
   3.51528316695022        1.10537299281206        2.01787358403148     
   3.59847580189157        6.75237359918713        3.67033666634512     
   1.91481338145790       0.895367177429670        4.40442095858446     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.392297598526     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.197916644487657      -0.365757922159434       0.142534885730981     
  0.365189480904528      -4.589581869208836E-002 -0.502712866518507     
 -0.487945038910252       3.247216821192156E-002  0.345117658326677     
  5.697033952673840E-003   1.50683697320429       0.427262345979331     
  0.431032328196238      -0.292637248744000       0.837575773144826     
  2.330879825450017E-002 -0.240590104638682       0.167589853673146     
 -0.393969259943455      -0.583650113330725       0.265581522251501     
  0.273205309093635       0.106168066346291      -0.511544053126357     
  8.050824206424669E-003  0.274706609156733      -1.768583424301511E-002
  0.357815877500222       0.663717654699981      -0.612046772549024     
  0.419315003935643       0.162267221038342      -0.869378304725498     
 -0.105330822198662      -0.689201909195872       -1.26301752403338     
  1.334958176499372E-002 -0.386654301411266       0.853706680454329     
 -0.292079384998206       0.801384351422395       3.863443488810333E-002
  5.404479525433075E-002 -4.353029364100568E-002 -0.213341298483786     
  0.165066986869537       0.210866472738852      -0.563205661478833     
 -0.456828792049855      -0.138270156740533      -0.273945938209113     
 -0.144600501021641       0.148148265977957       0.345677946460303     
  0.714471797277679       0.385582427212139      -0.293996774742499     
  6.883459525662242E-002  0.123320997321235       0.167091049164615     
  0.112374930070109      -2.751308947512575E-003 -0.525438742610013     
 -0.469461791419601      -0.432270308034282      -0.206436414443667     
  3.284433847692030E-003  8.689453335840036E-003  0.142469367825886     
  5.568557412731794E-002  0.733145600280167       0.218110219192561     
  0.364676669650004      -0.158962429079533      -0.288119745700930     
  0.332408893616376      -0.611101513806576       0.572856725043719     
  9.847027339020634E-002  6.800478858791033E-002 -0.315199231353963     
 -0.310390849582683      -6.886649672796265E-002  0.129726154635253     
 -0.699023029640881       0.248775680646562       0.844096718456385     
 -0.246384636203786      -0.610317072026141      -3.335029749379539E-002
  1.101820956170649E-002 -2.887992782090102E-002 -0.515223553898468     
  0.183337212799280      -0.430673967043451        1.17456485980881     
  6.027281050217013E-002 -0.517231455193890      -2.185765432870846E-002
 -9.695396979250023E-002 -3.080583894785425E-002 -0.574657284264710     
  0.147339766948317       0.129136658238313       0.414911867018988     
  6.448730383643325E-002 -1.607717731699378E-002 -0.200361091308633     
 -0.256529874582048       0.217097084471969      -0.866250985857147     
 -0.154388517187402       0.153722009581918        1.70812256601405     
 -0.212654248082968      -0.605498832570471       0.316640328549865     
 -0.177161448988517       0.310085877991557      -0.416592312408302     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.3551629557028       -28.6343922719457        5.64447325980742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.76710329206302       -3.61622712762681        5.65347511892295     
**************************************************
     Configuration num.    696
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.249597023692119E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17239683915051       0.351543525085930      -6.940975636789103E-003
  5.284745068040099E-002   8.20644969607471       6.568601402158331E-002
 -3.613245281449474E-002 -4.130625306569732E-002   7.68712540961989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01416232146313        3.25066495551060        5.94918371804413     
   2.03354463448466        2.86997908028663        6.00409569278260     
   6.23453244163862        7.16356772476806        5.92510775682967     
   5.71842944559180        2.32141326858458        2.05000667549174     
   2.00612290107358        7.01592666611941        5.90589965618635     
   1.49581712295323        2.52753067461197        2.07028525651930     
   5.71830144455425        6.74163718387141        2.07369407110531     
   1.66938434794849        6.55161883235624        2.15759458817800     
   7.98573299154777        5.00462743714191       0.169391125591572     
   3.83628079691397        4.78475476117577       0.245805236475463     
   7.90073921490361       0.855459250525168       0.160723987276352     
   3.78442723951160       0.756425529316892       0.199419907312581     
   8.00143483808389        5.01385967777234        3.96326517998179     
   3.90581623072042        4.77207991289978        3.96947332487850     
   7.93148296426953       0.939879873781705        4.04019301719761     
   3.80199546260844       0.678882959830630        4.06490984308499     
  0.155971670285390        4.24722910122375        5.96009322028485     
   7.63523991605134        2.76859106104622       0.464709486948890     
   5.96752785775180        5.18152125285583        7.55679976312650     
   3.46142399006868        4.95417784448466        5.92396623217118     
   4.16206719595707        2.86398929624165        7.64589727003683     
   1.78378952521954        4.43925867698554       0.526519370607611     
   7.44260288979334        1.18865793896084        5.93247603807779     
  7.186687636936213E-002   6.75066583475598        7.49160136285482     
   5.67156119155191       0.418903951397257       0.534375064996139     
   4.01642274348851       0.401081077610386        5.91678221983254     
   3.46014331313794        6.72224026962092       0.552474690590784     
   1.86774658761463        1.00758426398021        7.53852622194418     
   7.84032726749695        5.40390394973235        2.03574730543619     
   7.66451599782926        2.86493699569566        3.69299879729581     
   6.11215246780848        5.29220781674338        4.40457509546663     
   4.43187866546991        4.60849935419724        2.06955302338391     
   4.25625229168154        2.92894990938744        4.27225811441933     
   1.69211721421343        4.41845136962640        3.77513341512392     
  6.186518709510733E-002  0.254495272595278        2.08288426202328     
  0.133146139547455        6.86355269274784        4.38905022202182     
   5.74759304767984       0.373521157838562        3.79974579088961     
   3.52192069772927        1.10179477610364        2.02626149748073     
   3.61263689581348        6.76646966938051        3.63225811528095     
   1.91209067752505       0.886012942600323        4.38629778724153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.350646754690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.269567043674672      -0.265324312842236      -2.954520648000967E-002
  0.357442289224013      -0.103835092235556      -0.517451623414758     
 -0.529772053092693       6.732029562547616E-002  7.891433933267333E-002
 -5.910363482192096E-002   1.42084434001752       0.525274541791198     
  0.383315325849939      -0.353615884866643       0.743526623343868     
 -4.964570873355638E-003 -0.241041943122435       9.555792058499295E-002
 -0.434415310288180      -0.526454236006780       0.375449175104026     
  0.280181865518182       0.103937449548173      -0.442646643850220     
  0.134073261836354       6.931488832989166E-002 -0.429996831793142     
  0.312462728672856       0.736821597366474      -0.466381996990340     
  0.420007530036698       0.383223601018638      -0.732850024805626     
 -0.256905486185836      -0.651963105008053       -1.28704319072040     
 -0.451788046204620      -0.322738685061318        1.08794044206607     
 -9.381178887295019E-002  0.793286946617527       3.774766047600361E-002
 -4.438528047552232E-003 -8.339769336687118E-002 -7.641276832755317E-002
  0.388126387620653       0.152098373876372      -0.929325485574699     
 -0.807409313036566       7.920202696915436E-002 -8.278141586076168E-003
 -0.206040711329694       0.117253014056880       0.388775382680401     
  0.758566854773013       0.324115730983786      -0.311549705404316     
 -3.353069806057392E-003  0.295669469545074       5.082427348035855E-002
  0.201943810722832      -6.314991936319014E-002 -0.423422102559854     
 -0.558487368918039      -0.565319987242083       0.116194778198219     
 -2.626616110809241E-002 -0.205026265870615       0.149806292111666     
  6.509810673831488E-002  0.770632120478722       0.142339776861187     
  0.487078824439397      -6.042885900579571E-002 -0.163315024494759     
  0.337995173981484      -0.634226533662548       0.911344055705972     
  0.160670398549646      -0.160170521926384      -0.286917814385945     
 -0.148142215333790      -0.151681426025688       0.166201229037486     
 -0.552185037433355       0.277108047412865       0.710577170293651     
 -0.192236165750356      -0.563788446899352      -0.257052909502891     
  7.774902812567273E-003  9.064197148755691E-003 -0.285419751287266     
  9.476010463166606E-003 -0.345956367906534       0.816085322365010     
 -1.971986555379529E-002 -0.552292513974848       1.409842417097749E-002
  0.628855258695432      -0.125078812569586      -0.767051088768086     
  8.368928289026881E-002  0.189544148451112       0.189203434043108     
  5.603054498479426E-002  6.177941011279532E-002  2.142943924489923E-002
 -0.191194794983965       0.259600047586510      -0.829359153360472     
 -0.168056523112403       0.247023838614705        1.52398410105633     
 -0.342572923969996      -0.778200327416028       0.441405298936635     
 -0.252849539592541       0.378604562699515      -0.320487769370295     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.3157468151186       -33.9616828967763        1.79667733684588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.85278118270013       -3.17804449583298        5.18280859050642     
**************************************************
     Configuration num.    697
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.265276626951588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17533059438648       0.349054895468624      -3.728580520073514E-003
  5.293013724772589E-002   8.21271678899343       5.666376380977695E-002
 -3.613944876052889E-002 -4.131425076014546E-002   7.68861378669733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01212583993958        3.24392481842680        5.94928129252738     
   2.02987816612708        2.87545485553736        6.00461861853166     
   6.23960855362154        7.16269811855731        5.92854787533242     
   5.72802857563432        2.32342560377904        2.04516855801670     
   2.01193584220326        7.02115664021426        5.89862797382254     
   1.49896200388263        2.53070045795783        2.06703426214107     
   5.71679178468018        6.74470408321420        2.07116955316769     
   1.66543796309752        6.56390353520228        2.14301226790652     
   7.98312763080414        5.01981261152985       0.176652968478327     
   3.84351536634732        4.79706024146418       0.231616188203227     
   7.90952084592216       0.846835365575726       0.152639634514082     
   3.77934221876849       0.748559530062995       0.196034112997057     
   8.00334649627050        5.00855194895062        3.95514498008025     
   3.89833992785245        4.78055340383708        3.95910680268041     
   7.93507951582629       0.935084095722772        4.03596097438977     
   3.79460021183072       0.687772438305638        4.07035937647641     
  0.166145051692208        4.23103247190141        5.94688622838746     
   7.64561557980513        2.76800950475942       0.473219211346284     
   5.96993411525063        5.19933392391527        7.54889005848894     
   3.47900185772541        4.94615956047161        5.91908809294126     
   4.14209504540957        2.86928177085598        7.62870727183973     
   1.78407555628463        4.47027864926641       0.490307897340940     
   7.45624895027356        1.19992424748439        5.93908121082144     
  6.794866084699559E-002   6.76263100075684        7.49130181190486     
   5.66717191290420       0.406746535820726       0.500809703400785     
   4.00472760575415       0.389996906224294        5.91844479556811     
   3.45129982040008        6.75202792566111       0.521484524176939     
   1.85168682503841        1.02164755855982        7.54716825357777     
   7.81534213754152        5.39767763614034        2.04397912736252     
   7.64829781453236        2.84460476603667        3.71727833012147     
   6.12128144349093        5.29738114979092        4.37380242546344     
   4.44777859720842        4.59782540071687        2.08808793588684     
   4.27097421323644        2.92549773321896        4.25653208736297     
   1.65355524105899        4.42310749128801        3.76991529073638     
  6.684809706921192E-002  0.254312445830227        2.08735555167716     
  0.143697956605509        6.86255588031363        4.35381984139320     
   5.73612023228523       0.371619652655851        3.78997553000448     
   3.52579408266720        1.10078409950716        2.05766670038145     
   3.62192695701633        6.76483203026081        3.60093265113679     
   1.90645056171273       0.883454199801613        4.36325353741138     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.364590516576     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.320437915747163      -0.200730164404015      -0.202568154905402     
  0.355389833072878      -0.150139889265965      -0.551984873632712     
 -0.561423975834170       0.106524591063039      -0.162853283324404     
 -0.142418830827367        1.31347169590242       0.625060225636751     
  0.321733113600830      -0.384459474521511       0.629745717986076     
 -1.924307497890804E-002 -0.288050946835092       8.346098938300114E-002
 -0.431780228339796      -0.443951638655778       0.470022707506966     
  0.233645195564830       9.941474160683934E-002 -0.342191751597134     
  0.234856100805613      -0.116227979620339      -0.686090835621518     
  0.278620846643256       0.677182614941948      -0.249425353620904     
  0.377001954548048       0.650012866006149      -0.499096185313110     
 -0.325618761419859      -0.530188495698722      -0.937140083562084     
 -0.911003009198331      -0.237309788270384        1.23673959868435     
  0.113624395629642       0.547038572751790       0.114276694028810     
 -4.755451607318231E-002 -0.166693440021931       5.893784980930632E-002
  0.529790754241286       0.134530694392027       -1.08584245056695     
  -1.04121378235327       0.271192234688330       0.210388614038296     
 -0.246940357772365       9.191127408149877E-002  0.381364286987678     
  0.711711459674104       0.257073506376294      -0.285928237537958     
 -7.905678370612039E-002  0.424475076889205      -5.402629596445625E-002
  0.262096604980351      -8.391379490626072E-002 -0.275910524648123     
 -0.601762728725115      -0.606176868188789       0.361718788828548     
 -6.324958569885014E-002 -0.376409964519977       8.686162767596962E-002
  0.104323512410660       0.666571209554473       5.379526558898799E-002
  0.493409781334960       2.405817391857071E-002 -1.563878417622289E-002
  0.293549358078373      -0.626355549565661       0.882658100619524     
  0.193550681526989      -0.342391288168505      -0.208202133109238     
  5.311886901368001E-002 -0.230386621761725       0.191813246385285     
 -0.363876991883124       0.289888846381047       0.434376840673544     
 -0.145545982767098      -0.416630956352995      -0.434773611818647     
 -5.407919992415442E-002  6.152438084677050E-002 -1.525408172973889E-002
 -0.153389769062723      -0.233334447906200       0.225191030616500     
 -0.109749212603583      -0.409996846000592       0.109490248341925     
   1.30700378644194      -0.224841040865508      -0.882068320250758     
  3.202774823668057E-002  0.220217871442493      -6.115672502187108E-002
  4.779875357749203E-002  0.130089180987198       0.232474964207611     
 -6.497663983975806E-002  0.230722207020252      -0.697953883611109     
 -0.138497777619967       0.254309498699297       0.882638263165476     
 -0.460020979234971      -0.783557146422713       0.535670467490741     
 -0.264676334561440       0.395072622485375      -0.150570863401704     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.5389748098525       -38.1129386655467       -3.14414227871402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.93857008134445       -2.89600021037633        4.43334219557887     
**************************************************
     Configuration num.    698
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.265276626951588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10652486206156       0.370499006591357       0.197688819123878     
  5.146466019496553E-002   8.03945009931283       0.130226535527648     
 -3.690073563288470E-002 -4.218454617831813E-002   7.85057643240828     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02210088400608        3.04156262600499        6.07948086151326     
   2.03026996473039        2.82624045087019        5.96952370064701     
   6.10804788694947        6.99572805680328        6.24667814232127     
   5.59344183497017        2.68079771573264        2.11060995300982     
   1.87767202131398        7.04716968792415        6.04670200220049     
   1.51723747301471        2.43158459530038        2.07231771806034     
   5.49747743893397        6.70759823101858        2.18091308548326     
   1.65058118105745        6.26193766231286        2.12971272689122     
   7.82734091318588        4.82989312122086       0.278245505751651     
   3.76393343511321        4.78306099878788        7.98511940469761     
   7.83119402109109       0.869168967096074       0.294716138350521     
   3.72289903881768       0.703414487854956       0.149421860999311     
   7.82132595975782        4.87874768096017        4.16454901432175     
   3.90742303725041        4.87948656952008        4.16842487376137     
   7.78996064422352       0.830498573146326        4.19175757848066     
   3.81533918029143       0.801763832863211        4.05413474851519     
   8.02883570073109        4.43627056928376        6.17574028852640     
   7.38780026302684        2.77220551568627       0.550758042913847     
   5.94876444373560        5.16569168124879        7.75455322543873     
   3.22541793770381        5.08614848372975        6.08228223697536     
   4.08012379208373        3.00528421129590        7.46744485724958     
   1.64096426624904        4.33536311844941       0.498878901751705     
   7.45224914666129        1.05199131678712        6.14761136750491     
  0.156970928250743        6.68892221881284        7.76703211280844     
   5.66373835013022       0.428315935612594       0.465217180850514     
   3.92988204626374       0.313569311767337        6.09885523274027     
   3.43962398290458        6.64315585916923       0.525266192922791     
   1.77612956606157       0.979956804629893        7.60960360828558     
   7.52561410525668        5.26379862868959        2.29006485267008     
   7.41087492920532        2.75920183074452        3.76880800320213     
   5.91275773432789        5.17330032245898        4.59744855174398     
   4.13727566778671        4.63836515230851        2.20385970244965     
   4.27694227407593        2.89998151271698        4.42074520136556     
   1.65198440037358        4.16049411890179        3.78667391012111     
  0.154629500724392       0.199324405374785        2.11112564398072     
  0.199591135617316        6.57711761397020        4.45590363231131     
   5.71947918120231       0.326998833188384        3.84588939545780     
   3.59612154236752        1.17624628794824        2.14226999366947     
   3.46217467612364        6.69777908154892        3.83930871485750     
   1.93736400407662        1.05109043501929        4.29811978986868     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.387932405276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.289971737540414E-002 -0.181149882494911      -0.183779415700301     
  0.198761392399383       0.599731776635246      -7.829723359629205E-002
 -0.241760196816355       0.319336527998293      -0.578990998861165     
  0.228137888285482      -9.218803987366508E-002  0.587486106501675     
  0.434470690057954      -0.468707307459625       0.267047557131773     
 -0.476966401638219      -0.270895696939455       0.370977162648583     
  0.698429803725947       2.444630107642285E-002  0.581043264905799     
 -0.573896242309428       0.233135924102138       0.229038339238379     
  0.587148481982320       0.820558000539058       0.480851226133177     
 -0.344051428347038       2.740400639560401E-002 -0.410421107532430     
 -3.614232831980008E-002  0.438571941221930       0.258202689250016     
  0.259670804509494       0.325372275089285      -0.194245721525926     
  7.909794169785916E-002 -0.122116866357184        1.16347778437188     
 -0.786713445341245       -1.18824194843363       0.653236293924618     
  3.620395011852483E-002  0.159849981821158      -0.748557732252574     
  0.432467404025527      -0.744810874541989       0.875655513407604     
  0.357947331509084       1.957774546576254E-002  1.198737034356287E-002
  0.297457264943466      -0.333531371287906       0.287110439837111     
 -0.529907603373787      -7.654127006387641E-002  0.366724231739471     
  0.431131632344070      -0.172679866248309      -0.312131703704116     
  5.798606109121173E-002  -1.02473478264098        1.02151332917681     
 -0.225016556737499      -0.554007482400903       4.583583034778363E-002
  8.234201760139000E-002  5.141798089900475E-003 -0.331787244715698     
 -0.312474903893277      -0.533113720559939      -0.169180096016625     
 -0.110070850566449       0.244067471616374      -9.674153318011617E-003
  0.537065250359443       0.200480255928542      -0.523514854720777     
  6.950153332485302E-002  0.483895915940456       0.400434869361974     
  0.388638554020990       0.252345936178647       0.504713772237147     
 -4.253058712057499E-002  6.130804985286316E-002 -0.701560820511958     
  0.118033232762030      -0.471995651890977       0.206530912749156     
  0.371607938809618       0.270937737445934      -0.234440506101286     
  0.220775735218964      -0.459636082696894      -0.664834948812705     
 -0.390652662760787       0.269598267600932      -0.120652880684105     
 -0.358910246845887       0.217195481014593      -0.684476626021012     
  0.115705759469884       0.313537348866173      -0.660027395775096     
 -0.461463478333446       0.635438252124539      -0.194712619080478     
 -0.427504503644190       0.359333978683688      -0.132764136933639     
 -3.531319732757598E-002  0.159204999195746       -1.19740239530818     
 -9.536544273098753E-002  5.271425742263627E-002 -0.322250056231411     
 -0.461024237127159       0.190857809259764       0.187911695852195     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.45932305951495        9.82969155742108       -16.9368711742827     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.16686317827869       -9.37566266169621       -14.5740041050621     
**************************************************
     Configuration num.    699
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.265276626951588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11129897812612       0.365810932212796       0.193351175546692     
  5.144998547762072E-002   8.03997669556314       0.134102907530764     
 -3.693838890815605E-002 -4.222759102003865E-002   7.85858711051434     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02544046456106        3.03904416919251        6.08401423092126     
   2.02751661895766        2.83148680151510        5.97782011851228     
   6.11336580084368        6.99558566707655        6.24627115440376     
   5.59860227812622        2.67616969410521        2.10631722350717     
   1.87137968834931        7.05511392102899        6.05577581138544     
   1.51536662000300        2.42789584580509        2.06854030899320     
   5.50799083860217        6.71187447289494        2.17108692078104     
   1.66023728404561        6.24876837690163        2.13794674317949     
   7.82614717554531        4.83488104034005       0.276861857967053     
   3.77670811303735        4.77606686275645        7.99062103435465     
   7.83264678296411       0.857032478563457       0.283935358269621     
   3.72661232256069       0.685153517191543       0.145709648341663     
   7.82282034562226        4.85335827615932        4.17456064982370     
   3.91082495553915        4.89296868743293        4.16661489963830     
   7.78186244009703       0.833832166525800        4.19276044022220     
   3.80910529070573       0.807081314234545        4.04930611061808     
   8.05282029485469        4.42465309972803        6.16016539295933     
   7.39042944059816        2.78145980321204       0.537967523859605     
   5.95341249992465        5.17075392873721        7.77901911601072     
   3.22478001557759        5.04780776254889        6.05425377660699     
   4.04161980937678        2.99077016668529        7.44991594008312     
   1.62993968845331        4.35510561016463       0.492752394545978     
   7.45220599225121        1.05532533520712        6.15599482904955     
  0.132428448819800        6.68353186129805        7.78874515178610     
   5.70038743624719       0.450563428202997       0.458048335028181     
   3.92005828426831       0.335055754095437        6.11708446898233     
   3.42596694201640        6.66299420722776       0.532325367170054     
   1.77281354879280       0.972923048087196        7.58964599963591     
   7.56091365223767        5.24078944142641        2.30120014979591     
   7.41665139634711        2.73901591559965        3.76807204494583     
   5.91141961816463        5.17206719778941        4.58996656283306     
   4.13178452591054        4.63699297729305        2.19995049955345     
   4.27573984274046        2.91104363184953        4.41199036092773     
   1.65638409106585        4.13773356216505        3.76608246757929     
  0.152997790766091       0.225190649651830        2.10874373118685     
  0.180467068704506        6.57717849752594        4.44705542481516     
   5.72100922470912       0.317858786093608        3.85293256698975     
   3.61511115145199        1.18568278434987        2.15518169927606     
   3.48658288072515        6.69998281214302        3.81931600071919     
   1.92199139746730        1.06130442988852        4.28141522777639     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.266847739054     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208173281327255      -0.217101945023197      -0.252135450483506     
  0.238809814482922       0.487267806737120      -0.265499688954902     
 -0.241034597843656       0.346533144898397      -0.666710791740359     
  0.246561452992955      -5.695447584690189E-002  0.654023107929766     
  0.401527039264893      -0.562705442485786       0.164629280430543     
 -0.473380790123762      -0.262426942166193       0.373545274856770     
  0.757886102208086      -1.786525091784691E-002  0.717509432464585     
 -0.749658487868039       0.273639806995728       0.275758726493036     
  0.834344130013919       0.708144526576469       0.500182375177549     
 -0.602527436767607       0.178504729474716      -0.518533953099284     
 -5.616842084603714E-002  0.777009604468126       0.428892072623191     
  0.211839415806681       0.630648992346197      -7.671185929555294E-002
  0.236364642198903       2.592716284029075E-002  0.920321584845195     
 -0.710462060804019       -1.57104113712614       0.561541567070204     
  0.174095716626598       2.333150512926225E-002 -0.881399798246098     
  0.440711268272720      -0.697545566006457        1.00444792746726     
  5.690088594191831E-002  0.127284058277319       0.153916151406280     
  0.307002354853258      -0.406965542061947       0.250917944218939     
 -0.673969606986320      -8.585826042685613E-002  0.217294396348154     
  0.353003269430538       0.316445703443002       5.409962049518001E-002
  0.337874588795175      -0.830410529723605        1.20887117460940     
 -0.120623087587615      -0.584737434905818      -7.729468095491058E-003
  8.796823065859197E-002 -9.195032752116791E-002 -0.425527574579946     
 -0.192609965557179      -0.609666147816323      -0.332076940566844     
 -0.447477843887145       9.852642945311212E-002  2.310347913200106E-002
  0.610840432446378      -1.104233245285577E-002 -0.782131431019747     
  0.276897759155597       7.220265782053197E-002  0.221222341864422     
  0.360187605068703       0.136343288826154       0.651061586584834     
 -0.276277599704354       0.156712733152828      -0.732831088949251     
 -2.081720403476553E-002 -0.303660316408426       0.258452241360978     
  0.472233600370022       0.250741364834671      -0.106939628047979     
  0.284412306133796      -0.403154129191329      -0.765990714619868     
 -0.251147340764311       0.178149701779102      -6.236552790999768E-002
 -0.444957250443182       0.354167948790548      -0.556366765358851     
  0.154803554971528       0.145890292758570      -0.701268590276456     
 -0.296368466910124       0.690369992982781       2.826041091875389E-002
 -0.463478800284952       0.382352859352994      -0.126195858219245     
 -7.363515984239219E-002  0.103402633915813       -1.48774814526387     
 -0.245581360227173       0.216656213744155      -0.184082872416944     
 -0.302406099685695       2.460546620969153E-002  0.278055563060609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8316996181391        7.32140655159084       -19.2224918791292     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.12909273636049       -10.3021287524708       -14.2122578038268     
**************************************************
     Configuration num.    700
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.265276626951588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11610696745310       0.361131901011437       0.188237398978615     
  5.144652609565198E-002   8.04131346577174       0.136700175114582     
 -3.697593455080252E-002 -4.227051281734760E-002   7.86657488994949     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02844646000524        3.03642574316147        6.08785528745591     
   2.02488153884535        2.83822359761058        5.98569843278960     
   6.11848155701020        6.99712655999037        6.24315209348183     
   5.60458383410242        2.67207955310368        2.10221952791122     
   1.86608136759750        7.06378938223791        6.06379092871589     
   1.51273660353772        2.42429944941598        2.06484220122578     
   5.52023142870705        6.71703251668675        2.16037690674804     
   1.66915053964434        6.23638530987838        2.14581066804791     
   7.82919463730138        4.84397518065889       0.276563508467572     
   3.78666731817705        4.76972315187401        7.99244070915948     
   7.83314460126215       0.848424769653808       0.274350708983506     
   3.73164153281019       0.669165393204643       0.141081144307974     
   7.82656119277557        4.82798781506488        4.18642847172653     
   3.91127168731457        4.90206884829345        4.16505462581471     
   7.77498625945828       0.836553150957835        4.18940027221682     
   3.80481885321864       0.809009098236445        4.04846899479791     
   8.07755318523518        4.41614560618402        6.14423731883321     
   7.39762602232396        2.78559123624665       0.526309451718897     
   5.94867718969048        5.17287761683855        7.80506952956731     
   3.22932435066574        5.01487797523914        6.02516128111450     
   4.00813662253259        2.96196451344215        7.44866285201397     
   1.61771197766349        4.36425335578124       0.485437719352216     
   7.45481037285317        1.05798719648762        6.15541021866913     
  0.107777986412581        6.66861880319694        7.80615867786199     
   5.72807218058289       0.473637724111519       0.450622321039556     
   3.91868326184587       0.357730888340779        6.11892718860841     
   3.41393844622861        6.68347019445204       0.543179514165761     
   1.77330264645958       0.967505894989079        7.57970315420892     
   7.59124942449101        5.21858048672289        2.30435894996394     
   7.42082537709184        2.71376633616497        3.76966156407896     
   5.91859089245533        5.17709242330151        4.57812158966994     
   4.13355118888316        4.63223846187195        2.18437684367786     
   4.27263160857286        2.92407001662639        4.40049155698997     
   1.65671055304973        4.12200673901613        3.73610183916510     
  0.152036061459833       0.251269322890433        2.09796480911959     
  0.157981357151491        6.58846458688049        4.43841990814166     
   5.71405584519617       0.314339774932025        3.85692291995778     
   3.63352918048866        1.19736426095310        2.14799226004178     
   3.50612553133943        6.70782713707005        3.79772887783450     
   1.89987489104486        1.07131368852492        4.26799704230784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.201084886736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.333239395882841      -0.248612041149784      -0.264356518835625     
  0.269473111468689       0.294930256685288      -0.398533656308239     
 -0.226092883847826       0.344299192363886      -0.711650766254322     
  0.238627849027367      -3.060477039796915E-002  0.659717636963760     
  0.343593073373355      -0.580565064349740       8.321137417348595E-002
 -0.430490498994425      -0.288095796240996       0.315368201177779     
  0.783478293137427      -8.088271452887430E-002  0.817084999819853     
 -0.898918252358721       0.315102000978247       0.292197636092409     
  0.881338582715200       0.581849540464189       0.488397559223147     
 -0.751959655308492       0.177669960319215      -0.525585842693111     
 -1.211936453729739E-002  0.912320615026427       0.505382974531168     
  0.164572915710434       0.959267876222562      -4.536859992597564E-002
  0.338597210357814       0.221694761921037       0.515611538414257     
 -0.554683150585805       -1.77974423071557       0.305494983270198     
  0.301055760257762      -0.110365023805710      -0.990756133210973     
  0.327229524716577      -0.592758718726427       0.900407971050233     
 -0.222850714539012       0.207196299307185       0.292551132285753     
  0.303754706650880      -0.398617349627306       0.182769162013722     
 -0.657235439207484      -8.709689039440391E-002  2.687560268996270E-002
  0.270883607583456       0.704182846068499       0.407749801674409     
  0.577441000537836      -0.487764427542640        1.28141412947358     
  2.433002767104761E-002 -0.550903432816390      -7.649224650784585E-002
  7.249888523539234E-002 -0.162435408769867      -0.399920272734442     
 -0.110920687826253      -0.508037261402171      -0.459383065423275     
 -0.667173685571235      -6.395183553205096E-002  2.775680996631224E-002
  0.610706700257765      -0.222646512783910      -0.860994539593035     
  0.437730243394632      -0.293275451068406       2.965804623817128E-003
  0.291675335990228       1.253768310882447E-002  0.675376044159736     
 -0.454175412288674       0.220146205812872      -0.643186903337452     
 -0.158397193740569      -5.334477742567915E-002  0.296839674158712     
  0.459335014792218       0.185812921121000       2.622633974118154E-002
  0.283159119369453      -0.302789505453983      -0.684464098595031     
 -0.130230260144352       8.660678696888424E-002  1.487374090361731E-002
 -0.465476871300260       0.483057767806559      -0.333110653384170     
  0.149482570292055      -3.151788359520646E-002 -0.670942058013731     
 -0.122802142623721       0.652231804363952       0.211207482762742     
 -0.391664395430626       0.392062841360515      -0.122548874223595     
 -0.126726754418557       1.960108545696707E-002  -1.41349124463730     
 -0.358478444335641       0.230559605104871      -5.887362395609858E-002
 -5.401022981852380E-002 -0.127443294925181       0.354642728432857     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5343090442097        3.05936937184300       -23.0686983368248     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.84447587089082       -10.7767973501790       -13.7994069375463     
**************************************************
     Configuration num.    701
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.265276626951588E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12025346674149       0.357381583859724       0.183018632647321     
  5.144444721414957E-002   8.04249182717927       0.138781638046754     
 -3.701048922905584E-002 -4.231001537455223E-002   7.87392634617535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02979157038618        3.03388911477714        6.09076559661396     
   2.02181946250609        2.84500600157918        5.99213105240573     
   6.12345169765772        6.99955981972449        6.23780516313560     
   5.61073978726188        2.66850743514086        2.09808190779207     
   1.86200309145048        7.07191187669926        6.07074769875214     
   1.50843912655699        2.42064076743733        2.06062660809012     
   5.53336026756289        6.72186779375867        2.15049785343694     
   1.67672206313092        6.22516903744177        2.15366093740838     
   7.83618102269373        4.85616767154270       0.278159914264191     
   3.79363768979493        4.76384623669964        7.99137603910071     
   7.83303326305266       0.845354172132856       0.267038531401946     
   3.73764415773292       0.657224770653544       0.136097720342007     
   7.83125113220033        4.80327338614816        4.19970990872947     
   3.91036676197399        4.90410310461995        4.16351921419706     
   7.76996464005342       0.840160798708122        4.18124704979036     
   3.80067279166728       0.808410220475890        4.05103495213638     
   8.09712426689978        4.41419200736405        6.13048472211158     
   7.40762548223656        2.78606590672170       0.514684758701627     
   5.93255309174938        5.17362798139473        7.82948177024644     
   3.24052016161577        4.99070620754406        5.99978653137434     
   3.98420367535577        2.92514775591135        7.46383156562317     
   1.60519568650397        4.36346576642504       0.475049158717770     
   7.45732201619517        1.05943498401957        6.14668099267430     
  8.111676013665066E-002   6.64694073623432        7.81447920429135     
   5.74366909288511       0.496281271204033       0.443388138078171     
   3.92531570305978       0.375614585401075        6.10601963546629     
   3.40808941508821        6.70030873329863       0.554492206409370     
   1.77565979261070       0.963774596197311        7.58199164996920     
   7.61285980849018        5.19998017700796        2.30424410774412     
   7.42192189272655        2.68873950687604        3.77555484984847     
   5.93269222933668        5.18584222495427        4.56477658007119     
   4.13789179258812        4.62320539131872        2.15994491644137     
   4.26759928399039        2.93676668680540        4.38940910455993     
   1.65070281920586        4.11508010282141        3.69970502988950     
  0.151227598032876       0.273925898639281        2.07983031814366     
  0.133846210117136        6.60874750352285        4.43451245044970     
   5.69854662317953       0.316584833096114        3.85754894236243     
   3.64927935423734        1.20955248059997        2.12289514825548     
   3.51927240315410        6.72047252069536        3.77458076470977     
   1.87874059270772        1.07773692461026        4.26170329713108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.208375624497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.426715053818059      -0.283056339936290      -0.222391157782037     
  0.311752320339896       9.092171220127768E-002 -0.439397676235879     
 -0.212923446941628       0.315938864883491      -0.715228291701573     
  0.184839455872533      -1.051978220595968E-002  0.604344534339479     
  0.275952687680049      -0.545791450561381       2.787748486733454E-002
 -0.332294377675992      -0.337252608129642       0.198946615224264     
  0.753892536838013      -0.152435201263909       0.867137486189591     
 -0.988684951503925       0.352045563220298       0.263636951725348     
  0.676035555468042       0.466474915223711       0.421887351280822     
 -0.795183236648664       9.488677295043278E-002 -0.456441078247733     
  3.715679433380557E-002  0.853374577149150       0.449959816956641     
  0.133116721496039        1.25155863979910      -0.110663851656528     
  0.367377051845778       0.452990254261957       2.092062027359332E-002
 -0.370631087011758       -1.75121559469391      -5.116054755064928E-002
  0.377887526105588      -0.274019525249976       -1.01543635585561     
  0.208730088247625      -0.474791576387960       0.608660992881541     
 -0.409477633486300       0.231518902424607       0.419157203306992     
  0.292868038857827      -0.332987085973036       0.118110918647558     
 -0.435863389232762      -0.103136345758918      -0.150368262642059     
  0.167081708503875       0.938910849907582       0.706223152888420     
  0.721485589455982      -0.115172408531722        1.20163744718382     
  0.194637307369028      -0.472644198777926      -0.123766967504346     
  5.638452379953347E-002 -0.182034315173496      -0.268717293561982     
 -4.580633885112672E-002 -0.270433086382566      -0.516798465551780     
 -0.759325514627270      -0.211941934451845       1.555126711122820E-002
  0.529122985950791      -0.382156889717562      -0.737526356092239     
  0.504733182249526      -0.550452221226933      -0.195495152645735     
  0.229362623387563      -9.506709932628989E-002  0.576850201709172     
 -0.566118987624511       0.253170197613210      -0.503399431130075     
 -0.267680730607778       0.251499731230323       0.289006373778784     
  0.339976031399069       8.722773573859309E-002  0.136841074215664     
  0.237178005378357      -0.185233677931397      -0.447767518193602     
 -5.214502030575089E-002  1.597808508272709E-003  8.560619114939565E-002
 -0.406876480434445       0.572620494007579      -4.052504075127111E-002
  0.112630661316896      -0.191019435467542      -0.567175406949246     
  5.221406181012412E-002  0.533334838705456       0.314125657596261     
 -0.221755196759174       0.397549478986704      -0.135072266989254     
 -0.203407886220310      -6.630930328051488E-002  -1.04941823574378     
 -0.425493726876525       6.176726872204127E-002  5.878094570590026E-002
  0.159438430223289      -0.221406086713603       0.398876133229661     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6469091325691       -1.51008119894196       -26.8930334809123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.17865837108701       -10.6171796085744       -13.2992562090873     
**************************************************
     Configuration num.    702
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.277729543832528E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12416205954980       0.354592736395981       0.177831281028965     
  5.144885030594117E-002   8.04390316321482       0.139797215438220     
 -3.704564229002107E-002 -4.235020199680271E-002   7.88140510743037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02927175197615        3.03279420538903        6.09348209052834     
   2.01958842063188        2.85162950117751        5.99729310225590     
   6.12707800360615        7.00344082164956        6.23033301318369     
   5.61698298405693        2.66572521981065        2.09421624767449     
   1.85883624154377        7.07903891273526        6.07738716943124     
   1.50349388760168        2.41637761818979        2.05659108299112     
   5.54731599334076        6.72777556857696        2.14129928367854     
   1.68245376659742        6.21508143110939        2.16031248614997     
   7.84401893173401        4.87161868001648       0.280021177727460     
   3.79715440055232        4.75833826864590        7.98658488552384     
   7.83298273889948       0.847665381038753       0.261555040409028     
   3.74464531723475       0.651578577685936       0.129313915733197     
   7.83831745051452        4.78138120013236        4.21244774684734     
   3.90759363504878        4.89974772738161        4.16087273048103     
   7.76779016143549       0.842447758683133        4.16979530435467     
   3.79638600443899       0.806208222057048        4.05662343009585     
   8.11007860293586        4.41525073005331        6.12018272777582     
   7.42011726744219        2.78288833013215       0.504332789908551     
   5.90948210673134        5.17314063403617        7.85027960139073     
   3.25292660076872        4.98000204271989        5.98102442417937     
   3.97223447556849        2.88613540951189        7.49456023547021     
   1.59633653622637        4.35411136531830       0.460218657702411     
   7.46125533383506        1.05768265440877        6.13135674167911     
  5.419262159755423E-002   6.62207423337112        7.81489283471273     
   5.74951204898565       0.517065468414738       0.435806912720660     
   3.93986528160522       0.388790275581201        6.08144666423559     
   3.40907047416182        6.70959890470806       0.561361211139483     
   1.77896154697991       0.961321801009853        7.59527481341286     
   7.62566159063131        5.18508278223869        2.30050673915653     
   7.42075703922002        2.66875532178291        3.78491170564001     
   5.95326709696504        5.19878739211591        4.55414994924703     
   4.14484834384641        4.61387394259692        2.13179752413233     
   4.25972402002348        2.95002559442697        4.37766680536298     
   1.63858891094771        4.11854488648098        3.66382494186136     
  0.151667951327960       0.292065713526995        2.05389097866543     
  0.107827396654451        6.63840759180660        4.43677130767148     
   5.67752759944831       0.326200070627994        3.85491568860050     
   3.66110450036749        1.22175022360643        2.08439843256592     
   3.52618819595977        6.73370591750634        3.75054940407181     
   1.86178820293361        1.08171778611083        4.26039414345196     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.251944946336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.459103112257137      -0.338136600452091      -0.159501759600912     
  0.353195747536549      -8.750448469740452E-002 -0.380651116134547     
 -0.200437512013849       0.276159871901285      -0.682001375942629     
  0.101926848027286       1.071675310776733E-002  0.507606304107004     
  0.204660884230125      -0.471927486285195       1.315382922370857E-003
 -0.208036822095147      -0.383042877067392       4.404140741485334E-002
  0.664756615084678      -0.237290014089865       0.870508255535100     
 -0.999570163543712       0.393635777337011       0.171888706696314     
  0.375938613663950       0.312744541952607       0.315487658688836     
 -0.762379577785316       3.681202586323789E-003 -0.299447188833115     
  7.107117423673796E-002  0.659490641010363       0.276108156741740     
  0.112288232885078        1.44010697132775      -0.221186306812249     
  0.292914430265947       0.683386236727838      -0.478758443742655     
 -0.176426023532242       -1.52726015695116      -0.419028462278970     
  0.389686958378192      -0.361629666301167      -0.977977997144836     
  0.109739057582325      -0.362814974581257       0.211671099473311     
 -0.483630753892150       0.211485986791167       0.528188129330828     
  0.265831987818065      -0.219225627162402       5.977122773235573E-002
 -0.103855555006573      -0.120892963246067      -0.308246922705061     
  6.923513073634267E-002  0.991848419915465       0.908685306320523     
  0.759935594089376       0.232798074215330       0.949261085982979     
  0.331454852281591      -0.362749859950756      -0.128693979756569     
  2.859336879625383E-002 -0.134567268500681      -4.642144072894611E-002
  1.756979846496733E-002  3.870969461809928E-002 -0.516472590272381     
 -0.746286907460716      -0.335887588844700      -8.753441270563156E-003
  0.373859624082796      -0.478851857557195      -0.455914947665265     
  0.485799737589902      -0.653907211124427      -0.353219013343161     
  0.200869886456419      -0.172376208742556       0.375666726597371     
 -0.615836668687771       0.277151251138256      -0.339913442790336     
 -0.335665234323937       0.542298038716748       0.234182625401563     
  0.130367414825246      -3.878682861762173E-002  0.210602776593078     
  0.164937349618554      -8.080352215954525E-002 -0.137685629441447     
 -6.499110729851590E-003 -8.497914985748713E-002  0.168818087746007     
 -0.266194187370671       0.604831250365746       0.264135383743763     
  5.303778740231267E-002 -0.327455351048620      -0.362111744618863     
  0.241429222069495       0.297410210691046       0.328299805156028     
  1.177085062027547E-002  0.382521827600628      -0.173213540444512     
 -0.292326799386663      -0.142586551330158      -0.514937030120946     
 -0.458683254175047      -0.183173351183056       0.164036963494984     
  0.311547358002468      -0.260918543139313       0.421348945750570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3561987355614       -5.58984885016439       -30.2529977964686     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.96406298051140       -9.83437294620950       -12.7042084704306     
**************************************************
     Configuration num.    703
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.277729543832528E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12754624412798       0.352834801998570       0.172760696667148     
  5.146266210931553E-002   8.04652678564710       0.140479153082121     
 -3.707548586712831E-002 -4.238431887103502E-002   7.88775428391908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02765711439775        3.03298104285137        6.09485210144727     
   2.01847709616925        2.85887562879298        6.00071106694464     
   6.12953725367054        7.00956878551263        6.22048725331040     
   5.62315700798792        2.66373528181714        2.09083207394990     
   1.85524978898030        7.08644862565455        6.08407372441778     
   1.49841647129721        2.41239550698449        2.05201818104196     
   5.56180869317808        6.73536381072127        2.13279598234766     
   1.68614810387503        6.20622835770085        2.16653777641013     
   7.85101809528516        4.89015684014431       0.282348449402893     
   3.79783566834932        4.75431081004665        7.97955944521446     
   7.83382557416358       0.853430148098210       0.257808672162133     
   3.75128709499235       0.653652091948421       0.120453994113331     
   7.84645824155450        4.76343356024318        4.22295167208085     
   3.90408451695464        4.89255720265136        4.15495723580876     
   7.76623552289082       0.844805692669433        4.15374188563234     
   3.79230117612323       0.803145419396499        4.06382806284333     
   8.11650135621308        4.41916271195084        6.11318903752999     
   7.43313737015608        2.77797153522353       0.496330189143610     
   5.88395990358330        5.17311348960157        7.86785291021002     
   3.26548579514865        4.98197827905136        5.97345472236835     
   3.97224716860352        2.85077185232546        7.53944964485778     
   1.59159897365403        4.33892614084130       0.444448360323293     
   7.46613816237411        1.05477764125222        6.11432200446642     
  2.611109177317284E-002   6.59688745298482        7.80748913816567     
   5.74663887475291       0.534828751149670       0.427567503343981     
   3.95957091250406       0.394280666131205        6.04894545280427     
   3.41633834014605        6.71066728711116       0.561798008826472     
   1.78146165183474       0.959937829584689        7.61455664691855     
   7.62897222488315        5.17585244881584        2.29580749183649     
   7.41448580992576        2.65869205839684        3.79952987472520     
   5.97718943578737        5.21214200550314        4.54818893852529     
   4.15085644271388        4.60634826912133        2.10209423519833     
   4.25163586931895        2.96343685106422        4.36748492260803     
   1.62424717010215        4.13295000995959        3.63123902173299     
  0.150984132836170       0.304559864355284        2.02502028705536     
  8.411899878103622E-002   6.67127495176111        4.44359260499622     
   5.65485951622822       0.343578539164155        3.84956269407163     
   3.66975892594987        1.23247035127350        2.03803711588679     
   3.52685184022542        6.74459639023122        3.72894238393342     
   1.84979837044335        1.08207832684740        4.26421893798718     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.272402401126     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.441086181723517      -0.392325538931221      -7.251279286705728E-002
  0.384660344507779      -0.210486293885016      -0.242418762716297     
 -0.193968507162328       0.221659102213887      -0.605117911633718     
 -1.095010432903235E-002  4.195565658074486E-002  0.373924295876569     
  0.148842948454172      -0.402176116332670      -1.067276855196747E-002
 -6.618927480952190E-002 -0.407336921525797      -0.112823698141298     
  0.524475426661574      -0.322006713596659       0.817688625608604     
 -0.932041107682022       0.446970370171091       2.828046379491879E-002
  6.932425706543952E-002  0.117668963198936       0.184175633199745     
 -0.679856397125106      -6.903539755201964E-002 -0.102172354883632     
  4.987638020938855E-002  0.420432590916625       1.389681693351513E-002
  0.109908602068370        1.47235168150963      -0.330569284027705     
  0.138704825763175       0.899060130039333      -0.900928462707121     
 -2.093140557209306E-002  -1.21914598965683      -0.657033156129997     
  0.364308622997782      -0.369483534045667      -0.825108861700952     
  1.879209195433529E-002 -0.270301425208114      -0.189336922566640     
 -0.452622574805460       0.153272347676732       0.607955247297416     
  0.235039721618941      -8.175380501752764E-002  2.625128814715357E-002
  0.259996340417790      -0.127049036835244      -0.442424459942318     
 -4.498638570040806E-003  0.902113308033191       0.944438390657873     
  0.704964650333057       0.521718834747539       0.559830510877434     
  0.402260322463281      -0.242788259170349      -9.890758394228283E-002
 -3.888942544976232E-003 -5.665781121558634E-002  0.174302648453318     
  9.353086341540583E-002  0.363937732731165      -0.465468078758588     
 -0.643628862958180      -0.434690791201210      -3.222319120332943E-002
  0.181580221944768      -0.496320061038329      -8.741639711346427E-002
  0.393044541616890      -0.601852659449777      -0.447947541867982     
  0.211227476880931      -0.212072093248190       0.127697705700530     
 -0.610378641636930       0.292843081424850      -0.188809505488203     
 -0.335871056044685       0.740811865264990       0.129077265012922     
 -0.125566895917346      -0.149402356828639       0.242010326372952     
  9.634532914240519E-002 -7.506306089144781E-003  0.203255431365135     
 -5.407016969720038E-003 -0.173116443886967       0.242226217567879     
 -7.147947976079289E-002  0.552931432764708       0.520220557466298     
 -7.137217474033353E-003 -0.419643287692036      -9.255393904622213E-002
  0.410779527361968       1.616972742660900E-002  0.268524299441062     
  0.274067069368413       0.330549137441341      -0.239938555201621     
 -0.401566341883638      -0.189021396139680       8.340198381447800E-002
 -0.452481132936314      -0.404119763425826       0.230989257358371     
  0.399994717377853      -0.238998143208143       0.410770492256175     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4225631825632       -8.89980711629604       -32.6594850951170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.34286212672310       -8.86941417665300       -11.9055108769200     
**************************************************
     Configuration num.    704
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.277729543832528E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12995899775089       0.352515741370953       0.167263077867230     
  5.148554973142567E-002   8.04988537692770       0.140236155758297     
 -3.710024979897019E-002 -4.241262874640044E-002   7.89302277345920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02514720717493        3.03365267621424        6.09437979902446     
   2.01812235055012        2.86628249774918        6.00271840918340     
   6.13085594676303        7.01709052188200        6.20786044376824     
   5.62858358182764        2.66218554874207        2.08730153608493     
   1.85231319014238        7.09446762111746        6.08917754933338     
   1.49364657130915        2.40835568546345        2.04612430850129     
   5.57513002574001        6.74404365685556        2.12447891181046     
   1.68834723166806        6.19955724623683        2.17206196072741     
   7.85735105216367        4.90982521815935       0.285239930020476     
   3.79523713200763        4.74962343737368        7.97046420948998     
   7.83361628736842       0.862504516647084       0.253864719390675     
   3.75791136265598       0.661735995102554       0.110004367368366     
   7.85567385844045        4.75084361948723        4.22850202443715     
   3.89962551543508        4.88229731574380        4.14500116881409     
   7.76580055781449       0.848109862778522        4.13285605627390     
   3.78815431775552       0.800444671898146        4.06883480376833     
   8.11380009525961        4.42397122893085        6.10923267120281     
   7.44601234430375        2.77519984042870       0.489102999790419     
   5.86034020840909        5.17057473854322        7.87800991422787     
   3.27905846283907        4.99916438724555        5.97772811481842     
   3.98319355472282        2.82457908807876        7.59149182917568     
   1.59084736412743        4.31812298122865       0.426019005147151     
   7.47025180648614        1.05204345413835        6.10024276634542     
   8.13106377908374        6.92766658495677        7.95881774016838     
   5.73562061591147       0.547677081774445       0.418121128728462     
   3.98040658148057       0.392496167325048        6.01465692571723     
   3.42828869630225        6.70606405774105       0.556890804205294     
   1.78608482754342       0.957656782363961        7.63397159667113     
   7.62069885284269        5.17315755067212        2.28994404582525     
   7.40117551177450        2.66057196896912        3.81439380659859     
   5.99970618629151        5.22412568985795        4.54348531745037     
   4.15626626533723        4.60077217907029        2.07639247419331     
   4.24270721363152        2.97624322626784        4.36008134252925     
   1.61147415172441        4.15656227265068        3.60624476987517     
  0.150583980860569       0.312399950159604        1.99717380372649     
  6.683574674600876E-002   6.70284396542407        4.45259580124403     
   5.63455532761900       0.368993211135160        3.83842341337899     
   3.67330046596801        1.24096180580333        1.99258383778067     
   3.52136979305461        6.74956096964378        3.71037404114035     
   1.84481046300781        1.07841077733522        4.27179701347660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.256045293921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.381528676628838      -0.408559880101473       2.037062897852731E-002
  0.383577537666978      -0.256096539745279      -7.016210015209917E-002
 -0.194770162486837       0.135018290185546      -0.498351634411291     
 -0.135411664314856       9.293499281770209E-002  0.229159803551614     
  0.117864010822667      -0.361950820429186      -1.139556030930579E-003
  7.846891058271288E-002 -0.394161594323296      -0.243997311841478     
  0.347845091956910      -0.417761961250175       0.725206973287316     
 -0.804016507245770       0.516078649641866      -0.148860976313120     
 -0.232799183885634      -0.110935838332819      -1.481777863337211E-003
 -0.552262079892958      -5.780350051270911E-002  0.132757765138750     
  6.860918706016026E-003  0.177524574728189      -0.303938758078115     
  9.853754116114798E-002   1.34736314558780      -0.425938091980047     
 -0.114502756769460        1.08038555932180       -1.16502950432331     
  7.230274038357148E-002 -0.851108370847873      -0.719975433049898     
  0.291747365639024      -0.275262659938411      -0.576958414595989     
 -5.501436816438894E-002 -0.211120672963312      -0.517021649855967     
 -0.320007501352095       7.057446320675419E-002  0.624746007719891     
  0.200058195054906       2.902813228037019E-002  3.084088984703739E-002
  0.595452056205213      -0.103549470019274      -0.532524028366331     
 -5.728906689564991E-002  0.681157709936003       0.795825624681682     
  0.586622050351496       0.728663170899341       9.344129663803868E-002
  0.425551013389850      -0.118370271822820      -1.785130201965116E-002
 -2.871765274308438E-002  3.409229974020355E-002  0.312022816381359     
  0.170651205933243       0.660117463722284      -0.367911708002411     
 -0.460714460900198      -0.501473315653684      -4.587408082044736E-002
  4.107469607242089E-003 -0.443460596952530       0.277077019652949     
  0.253446713265244      -0.474428087375727      -0.481363289690158     
  0.225620607838490      -0.196173888569695      -0.111878209544357     
 -0.524665883066335       0.301225109289838      -6.760214478649219E-002
 -0.242116620203917       0.775305445548854       1.531937256556354E-002
 -0.358031609888106      -0.226380635500906       0.245954814589261     
  3.213000085484402E-002  3.109473043591885E-002  0.498831820884193     
 -3.715512704522685E-002 -0.278060973164793       0.310365231287551     
  0.141477369674062       0.409273080362698       0.689669554894768     
 -5.729900173965610E-002 -0.472598602706847       0.207697815464774     
  0.533307701475987      -0.248999426527093       0.145063836017103     
  0.526330264610026       0.240643180668517      -0.315191563229109     
 -0.516331854119064      -0.202841960272246       0.656422920837520     
 -0.408290255479907      -0.544236628960194       0.265384214662993     
  0.402218794281338      -0.158981361547995       0.370694428257749     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.4249536577238       -11.0910253829559       -34.0465066376513     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.51518922296097       -8.06326247316756       -10.8563139975348     
**************************************************
     Configuration num.    705
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.277729543832528E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13090989096437       0.352590118199052       0.161834554813586     
  5.150653103984706E-002   8.05323640595468       0.140391250801791     
 -3.711996914442110E-002 -4.243517170183606E-002   7.89721803477373     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02080057358741        3.03333143722764        6.09382958535549     
   2.01855318030203        2.87363386621873        6.00448791681340     
   6.13124247341629        7.02520920282620        6.19389401525762     
   5.63282502567571        2.66122927690137        2.08397473867354     
   1.84983976039603        7.10202472517475        6.09395768881848     
   1.48940454571544        2.40431268698471        2.03979727595393     
   5.58800161786777        6.75249433176912        2.11733496871073     
   1.68828880235813        6.19449828636777        2.17692310058968     
   7.86142848925697        4.92950284405452       0.287338003253503     
   3.79056420295586        4.74514215015934        7.96146489280354     
   7.83140383895006       0.871530664341110       0.248967853355454     
   3.76401541769382       0.675288397708245       9.776035695233448E-002
   7.86355043403966        4.74281066655911        4.22922398793072     
   3.89501756700293        4.86900832220777        4.13112603926310     
   7.76646423492951       0.849978750877424        4.10945974603097     
   3.78373368270618       0.797521148104519        4.07003629719168     
   8.10337222953756        4.42871457450678        6.11326570240246     
   7.46062960814308        2.77573448089559       0.483472983244315     
   5.84699951196778        5.16611664998252        7.87892151290425     
   3.29118358986278        5.02541124275493        5.99375294376068     
   4.00447114894245        2.80899765101142        7.64299470903956     
   1.59741388603458        4.29626985254461       0.407735667530913     
   7.47074825892782        1.05155965951366        6.09237189900673     
   8.11067328321053        6.91399117839546        7.93126459320434     
   5.72030833640602       0.551130558717955       0.408248308957451     
   3.99831825801412       0.383481010994027        5.98471377829581     
   3.44091533821621        6.69381819340306       0.544779907279315     
   1.79423234497783       0.953148558895853        7.65029579736161     
   7.60116135173490        5.17432199402192        2.28441212818182     
   7.38479770878218        2.67629763823587        3.82817844546897     
   6.01535046265761        5.23400349279968        4.54226990143092     
   4.16199897241014        4.59780937768238        2.05932810403031     
   4.23484472445274        2.98485785506402        4.35750993847488     
   1.60113813301292        4.18639936110318        3.59213812601350     
  0.148658856851970       0.313418576089628        1.97572495370757     
  5.663248074712251E-002   6.73172656386400        4.46077341142288     
   5.61835883431343       0.398261874492845        3.82104438060022     
   3.67046419341603        1.24678049234248        1.95773561037927     
   3.50867023063190        6.74354348596978        3.69577560759007     
   1.84739775763324        1.07313404744855        4.28222088913794     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.240283101288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.284333087438991      -0.368160475635038       9.938338816681637E-002
  0.328750141653816      -0.233709486729689       9.249850992900698E-002
 -0.213154163123455       1.854065464285208E-002 -0.372790934260169     
 -0.241417765257138       0.149891337495552       0.105439116323746     
  0.131124817457417      -0.364572918813082       2.517628292672390E-002
  0.196861244994633      -0.345281143204169      -0.337546805906600     
  0.148102382021716      -0.516424667296772       0.618923473233610     
 -0.638737053877558       0.602562673595978      -0.333478211832851     
 -0.429730114040986      -0.362332856647355      -0.195347695988881     
 -0.384545870170282       8.291198897962615E-003  0.382476286149909     
 -3.686168471054905E-002 -4.053312507384438E-003 -0.603807891329587     
  7.962590203665403E-002   1.08300508448446      -0.455942138075163     
 -0.440044155745264        1.21457701038426       -1.20270002595234     
  9.942174868589729E-002 -0.478741683403413      -0.604633831175503     
  0.165381245459667       1.455218581897831E-004 -0.279789763362674     
 -9.765111048124619E-002 -0.180387312652839      -0.735708509517792     
 -0.127014107126260      -3.409093685209804E-003  0.513465120354305     
  0.152899193673492       7.070170015276561E-002  7.903099728355384E-002
  0.789386842815062      -6.581231867775449E-002 -0.550212383910787     
 -7.967858338239210E-002  0.386542954783971       0.469788090288192     
  0.442780463844144       0.850634147427848      -0.349499947251478     
  0.354666609021365      -4.805848884582097E-003  0.100672503613994     
 -2.864600846892924E-002  0.108736101076500       0.328688357703395     
  0.251814074298458       0.879840651058650      -0.237753740480609     
 -0.245873966862974      -0.507738763960233      -4.556575419570822E-002
 -0.129796818708042      -0.336998005097804       0.543978425701429     
  0.106571848939733      -0.279076011570898      -0.444428443061384     
  0.212121892608746      -0.130481612602618      -0.301981085511362     
 -0.367884091127045       0.308722369208625       5.334189493732564E-003
 -7.369956831954756E-002  0.565536218660659      -8.923304388461417E-002
 -0.505821599925633      -0.274063935889282       0.213819484949892     
 -1.123057460781145E-002  3.089354883764002E-002  0.689498748730439     
 -9.290234594398566E-002 -0.374733204403538       0.355965706142077     
  0.341245688569039       0.194896333120609       0.758982470544564     
 -8.480018190555969E-002 -0.477626784415345       0.463630652747828     
  0.602559573039292      -0.493395404220960       3.928517357361223E-003
  0.736711158644949       0.127157856876997      -0.376580287201612     
 -0.606977624627035      -0.201801522650001        1.10120865862118     
 -0.324044796300227      -0.553562123970419       0.281588753167036     
  0.316594846537781      -5.184998504542970E-002  0.309720445191170     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.6408725494748       -12.1555215314482       -35.2487328417418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.75924419784212       -7.72652532344721       -9.61536109375107     
**************************************************
     Configuration num.    706
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.277729543832528E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13073851785882       0.353899163475358       0.155778307232203     
  5.152479774932556E-002   8.05587455216279       0.140138506564438     
 -3.713325357020274E-002 -4.245035832244409E-002   7.90004427653042     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01507941613510        3.03272353901140        6.09165024087397     
   2.01904196342481        2.88136014204129        6.00553774652548     
   6.13004725149045        7.03376767298266        6.17733749475568     
   5.63534209232387        2.66115126678577        2.08093698323492     
   1.84789958349341        7.10792868855730        6.09748423686992     
   1.48570847881617        2.40001673888966        2.03288689160853     
   5.60079087984683        6.76127154979334        2.11000261868109     
   1.68667251889557        6.19092672310514        2.18006547008478     
   7.86373770149630        4.94929350496262       0.286934650809483     
   3.78382978471481        4.74031334703839        7.95326910838012     
   7.82796557534916       0.881465037476094       0.240903680896466     
   3.77130817879798       0.694261240703810       8.392623281528575E-002
   7.86930489721098        4.74086555490316        4.22344031043359     
   3.89011990519212        4.85379406631174        4.11237490761310     
   7.76537086614139       0.851842146733153        4.08338384160161     
   3.77724921599225       0.794043586735956        4.06616292840183     
   8.08727919049544        4.43138724435728        6.12064795644915     
   7.47703347845953        2.78086107423003       0.478656424182691     
   5.84381705828881        5.16176228161898        7.86876275315948     
   3.30343128621705        5.05687785710736        6.01706960112438     
   4.03290829802186        2.80533134497536        7.68915976990595     
   1.60985462643737        4.27368116887297       0.391010440124422     
   7.46907184568712        1.05450733250807        6.08863780725853     
   8.09278274952640        6.91225971318104        7.89570521494532     
   5.70203993463303       0.545844371569247       0.398254148434007     
   4.01448429365451       0.371631753556173        5.96570191486126     
   3.45387742767756        6.67708692037265       0.524502689391540     
   1.80475612790697       0.948042329699268        7.66050622624586     
   7.57362052657503        5.18210583610169        2.27982030483383     
   7.36470022610864        2.70345336009884        3.83832372719849     
   6.02048386331515        5.23782991267303        4.54252042964344     
   4.16817307129638        4.59875037633913        2.05069694743609     
   4.22518110075049        2.98800263516510        4.35930954923038     
   1.59767745397490        4.21822823522585        3.58756840405578     
  0.144515757721315       0.307103229661641        1.95993055476273     
  5.552681324031879E-002   6.75073432881361        4.46840710352760     
   5.61262067331086       0.429369859769169        3.79983041400454     
   3.65691916981858        1.24903929963276        1.94152612052438     
   3.48934782496540        6.72707039128108        3.68706080288038     
   1.85536628522956        1.06810282511213        4.29448790890545     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.262382625224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.177775942765348      -0.273140745515486       0.156652072863355     
  0.237757739216958      -0.176181534481232       0.215950858002498     
 -0.238948939783046      -0.124572839917988      -0.238208223842901     
 -0.337214465703215       0.205392711618709       1.098395778257661E-002
  0.188956012080580      -0.393909236273930       6.165237353131096E-002
  0.285294093763740      -0.280284203212895      -0.396428284242043     
 -6.444249034602653E-002 -0.618039217971379       0.513001914594869     
 -0.455828164859947       0.701893704471476      -0.499303809213103     
 -0.548970812114451      -0.602145138837429      -0.393812431258453     
 -0.166386996177775       0.147449448532837       0.630202782492732     
 -6.559952722794773E-002 -0.124686075242733      -0.847562173316097     
  2.895772381621705E-003  0.753199649479102      -0.388602876357844     
 -0.774318340436283        1.30845585593470       -1.02873908333982     
  8.789993299320681E-002 -0.147920068595503      -0.357715282191801     
  4.113104447251314E-002  0.296849888882391       4.809304043990971E-002
 -3.315389060204889E-002 -0.166917587226693      -0.822229310978222     
  9.026355124800355E-002 -5.093226547308136E-002  0.304700048780573     
  8.877911948985202E-002  4.189684629994637E-002  0.163399120834830     
  0.853590906506486      -2.793788753778062E-002 -0.486785290580804     
 -9.755701545338108E-002  5.596466932481650E-002  5.253366878914039E-002
  0.300770084172804       0.857707591550291      -0.703923559184621     
  0.215692815944783       0.108349173370348       0.234208824487080     
 -1.410059189908599E-002  0.168165727371758       0.258024598985573     
  0.326876367752795       0.979454667085785      -7.589240874162684E-002
 -7.478706203716389E-003 -0.440706374111001      -1.783956407486301E-002
 -0.227523717993141      -0.189641828657659       0.613897391863631     
 -4.548091336505956E-002 -6.804922379386348E-002 -0.324948588520505     
  0.181648762250543      -3.086409125693555E-002 -0.423985557635858     
 -0.153223089931147       0.307017135606654       1.686371068821081E-002
  0.148890755488547       0.176651239163951      -0.188903668143357     
 -0.538548153916962      -0.281837720666106       0.150539005762653     
 -2.867811629998171E-002 -4.127008524645011E-003  0.760026582138269     
 -0.144953982214916      -0.448158534768818       0.370164158964033     
  0.452711902776561      -4.847269923685018E-002  0.745102875724250     
 -9.415964638405548E-002 -0.438671839370502       0.643601638667223     
  0.590853587486320      -0.608296570195721      -0.160985574120950     
  0.797213353075509       7.780597536032199E-003 -0.414272247285174     
 -0.614436344620570      -0.203607032969821        1.32500349632450     
 -0.204890982951391      -0.433007253401471       0.275577091322989     
  0.155516599637357       5.049502730755964E-002  0.236450109418981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.8324122730032       -12.5635814558245       -36.5864934208975     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.17712569043433       -7.74529713983733       -8.22002404444280     
**************************************************
     Configuration num.    707
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.281152432942906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12953576195229       0.354514225145293       0.147827958182974     
  5.155143041944243E-002   8.05818841110620       0.137642440902048     
 -3.714291553385110E-002 -4.246140378114304E-002   7.90209984487536     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00763323268960        3.03040850337337        6.08736222316323     
   2.01888484673499        2.88818622670033        6.00492638719632     
   6.12735676648446        7.04050695071566        6.15573290941158     
   5.63697387982172        2.66121821536155        2.07496212413257     
   1.84633674612782        7.11262130283994        6.09870416168394     
   1.48258937338475        2.39532371070208        2.02486689181099     
   5.61323198778068        6.76804425462610        2.10030033847243     
   1.68481250963124        6.18832379603932        2.18043510491285     
   7.86263582556349        4.96608630435751       0.281319626610446     
   3.77563282574169        4.73627274718693        7.94630285109409     
   7.82272341878954       0.890205992727349       0.226848579856637     
   3.74077311343122       0.673007617323402        7.96924407551484     
   7.87072876314186        4.74312129069634        4.21130900514499     
   3.88516451491406        4.83764026165166        4.08961527553081     
   7.76284890547302       0.853467302622696        4.05452876520822     
   3.76938890552176       0.788580427851915        4.05743421891524     
   8.06976602076595        4.43020183864454        6.12576102993127     
   7.49300382770764        2.78631304465656       0.474620193861860     
   5.85111417652985        5.15722471959188        7.84813487410265     
   3.31330228125531        5.08789593784034        6.03926472910488     
   4.06570248566373        2.81184085415217        7.72233844428555     
   1.62625555687182        4.25284564875866       0.377289887094041     
   7.46461587180012        1.05913217681531        6.08796437893696     
   8.07913812855286        6.91973375356635        7.85407188770410     
   5.68542177612757       0.532936104450840       0.386801484096470     
   4.02860388315630       0.358488805535361        5.95915054474234     
   3.46474604174559        6.65914494367840       0.496725282195665     
   1.81607235263381       0.943585647878296        7.66226773143057     
   7.54269179349140        5.19393400367882        2.27088351349913     
   7.34643907883340        2.73171031728933        3.84099767623705     
   6.01422123904426        5.23599130461104        4.53934455718341     
   4.17296134538092        4.59961439485509        2.04821846680429     
   4.21369869269893        2.98497416920983        4.36588387176359     
   1.60245524133756        4.24985752623086        3.59022993163848     
  0.136269392566909       0.292785136674652        1.95365176161042     
  6.317171665560160E-002   6.76062488741459        4.47371324925479     
   5.61699883008208       0.458607260263939        3.76972053195134     
   3.63577275820286        1.24795718653705        1.94351195856584     
   3.46647061756759        6.70212112250683        3.67912923078267     
   1.86656388063430        1.06433370630965        4.30849208527970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.315197413896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.311841690749898E-002 -0.151880060331267       0.183092641085326     
  0.143980962574922      -9.480291066509239E-002  0.280199668729312     
 -0.250314894602409      -0.258928895281477      -9.700633029138277E-002
 -0.424073992423418       0.234972680855993      -2.888713453638257E-002
  0.265762839966748      -0.451650629117365       8.977487350635249E-002
  0.340226848452445      -0.206203203231350      -0.410438346386964     
 -0.265348894650666      -0.684718069639514       0.412108032413002     
 -0.306409649010523       0.798437809431615      -0.633599709430756     
 -0.554982210255268      -0.782848467675502      -0.576679003864074     
  5.958357162888442E-002  0.319569066113980       0.816653281553424     
 -6.325366749607030E-002 -0.229444925331441      -0.948438230906725     
 -7.580844841515871E-002  0.439230558048847      -0.204349519022055     
  -1.00893496968865        1.36301564625243      -0.768372056702122     
  4.995484977217896E-002  8.773810470689947E-002 -6.366547254658667E-002
 -4.618370941140269E-002  0.458249915333927       0.395159716833112     
  0.144651311244694      -0.153622772410700      -0.800280213019194     
  0.276680908719030      -6.585417685312314E-002  7.373886687368218E-002
  2.772848725098346E-002 -2.212655442657614E-002  0.248585318327596     
  0.784239692529155       7.434630486737374E-003 -0.370988447252048     
 -0.108851102971148      -0.250414714766778      -0.327122225547837     
  0.171494338885793       0.737961139842710      -0.917652945025162     
  2.986410417621422E-002  0.203391975392623       0.352461791812992     
  4.365458002202395E-003  0.212756637679153       0.118165392979767     
  0.378873239276727       0.970379057332268       9.315411200713165E-002
  0.186984093562661      -0.318496170773110       3.020564970293906E-002
 -0.284449627279070      -2.803372253028998E-002  0.466432194736183     
 -0.175540775302734       0.125719619941386      -0.142296889112779     
  0.129798015402104       8.508809456734215E-002 -0.460774360472643     
  8.460018145255130E-002  0.277600444973902       1.415917351655656E-002
  0.363731740364412      -0.198789143931818      -0.280861086075713     
 -0.462636085058974      -0.263990035471058       7.407308429169637E-002
 -1.699834584614832E-002 -5.080550535247887E-002  0.708223364957768     
 -0.177004191818781      -0.478709629836427       0.348307450571308     
  0.413823367676070      -0.295381110475527       0.679080250326524     
 -7.389683688869400E-002 -0.350408714992883       0.642990295511561     
  0.493493782939393      -0.589994159452508      -0.325399191293218     
  0.691089459159588      -0.106999199417582      -0.373728536718846     
 -0.555706364402253      -0.213212972451472        1.28350350138828     
 -6.014794000180974E-002 -0.208068898345620       0.271168454573890     
 -3.928609718196462E-002  0.125541422217113       0.156658618631977     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1725119072321       -12.5042757295714       -37.9966680746050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.72488906897311       -7.57511716122420       -6.70742914251255     
**************************************************
     Configuration num.    708
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.281152432942906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12749520364683       0.354993723513609       0.139406714896805     
  5.157975272261639E-002   8.06047340545871       0.134744154918976     
 -3.714473749779351E-002 -4.246348663181438E-002   7.90248746498421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99940933559873        3.02831053627889        6.08152006585940     
   2.01887421265475        2.89475792053914        6.00360235788895     
   6.12359308644260        7.04628947289049        6.13261884421535     
   5.63758505525984        2.66162306721602        2.06799582513012     
   1.84575196557753        7.11668506268654        6.09738935690707     
   1.47922991725044        2.38989825412728        2.01637424221141     
   5.62459791397718        6.77384685737452        2.09034606440772     
   1.68230260081359        6.18692696001772        2.17800566658961     
   7.85877537186656        4.97864652731263       0.269925292515242     
   3.76780438926930        4.73441891103510        7.94196776315463     
   7.81650108324679       0.898465593470760       0.207456279387759     
   3.74637659798126       0.695927521267287        7.95304118817211     
   7.86672940519936        4.75068488642332        4.19519996643516     
   3.88022594544592        4.82273839442567        4.06486561224205     
   7.75870597884742       0.857485219299968        4.02698914881382     
   3.76116860453305       0.783551988936270        4.04452023327147     
   8.05690363763074        4.42701541061806        6.12999576081158     
   7.50893458800852        2.79283299519545       0.474695296975305     
   5.86850727921175        5.15491116612469        7.82004930628772     
   3.32074612726504        5.11538599791001        6.05729370098630     
   4.10137921298211        2.82719644601608        7.73716665027980     
   1.64323797352286        4.23457725002022       0.367746625707760     
   7.46025121720365        1.06555669963742        6.08755172326466     
   8.07108961454052        6.93923018725881        7.81267435352776     
   5.66980405950387       0.514512528480115       0.376001671656105     
   4.03981898422107       0.343176030934275        5.96011167209469     
   3.47252506649288        6.64409415884228       0.464248734205638     
   1.82719335452294       0.942018297270726        7.65473571394857     
   7.51176458337238        5.21137658372001        2.26033461302159     
   7.33328186434395        2.75308573597491        3.83702259801688     
   5.99901863506544        5.23079805619816        4.53445374917819     
   4.17490345654108        4.59831496520267        2.05400055447864     
   4.19984897933856        2.97399848060646        4.37668538839475     
   1.61585159649371        4.27714844319330        3.60241240737172     
  0.124960046245821       0.273220519090680        1.95391165289147     
  7.709052383176732E-002   6.76429150482311        4.47341383620346     
   5.63192955801959       0.485671225982441        3.73071438679126     
   3.60738908088826        1.24146880968247        1.96448777322536     
   3.44177898184314        6.67282842347922        3.67495732844215     
   1.87647131509942        1.06285146892082        4.32280691072897     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.398777774484     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.057055530613315E-003 -2.523710708202707E-002  0.168135994219555     
  7.010455804382722E-002 -8.417496368540759E-003  0.262621862347130     
 -0.243951803204365      -0.366761902278061       2.160428804756380E-002
 -0.480956062006686       0.224943160880426      -1.569231668535936E-002
  0.352386107697861      -0.521625615054243       8.914460140547707E-002
  0.349819120977452      -0.125072564141618      -0.362407717605484     
 -0.432171587789812      -0.704750920774454       0.336883181960388     
 -0.209959386790481       0.871018752115549      -0.702871407749802     
 -0.459811867073793      -0.853329581165621      -0.692219925255868     
  0.242598617228790       0.503100206948003       0.884534915128262     
 -2.280268011072331E-002 -0.316837109375382      -0.882672824790182     
 -0.162356450060374       0.147811804085762       1.866537647041438E-002
  -1.05588920076456        1.35681260858392      -0.467958918523399     
 -1.630494227384584E-002  0.169072014238879       0.278500601677630     
 -5.856614415688645E-002  0.425347305221113       0.693400921868304     
  0.378619870130591      -0.136514231547808      -0.693942463723012     
  0.377720632603093      -4.366916794039997E-002 -0.158504831086523     
 -4.669772880703309E-002 -0.114200536608860       0.307665341440462     
  0.607384388488215       3.853417031096638E-002 -0.228148037018495     
 -0.102015764041577      -0.510520041265479      -0.602469070025225     
  5.651478865343415E-002  0.485940548365528      -0.954092968731261     
 -0.155335449283513       0.285426058284412       0.452657132613834     
 -1.292544464268531E-003  0.250433395917407      -2.165762328283210E-002
  0.393149537466893       0.826031381189310       0.246825220295880     
  0.333239239928451      -0.144059597767178       7.794618855251040E-002
 -0.300880296724747       0.136869256847305       0.191088028599434     
 -0.272201789815083       0.279240080264098       0.100881085980780     
  8.677301756252279E-002  0.202080589628444      -0.411812250600760     
  0.326760894240328       0.210928932711723      -1.993891113750805E-002
  0.523723687754794      -0.407529246036527      -0.362101027753410     
 -0.313744226472143      -0.238768252034584      -1.040028128767911E-003
  2.220355164051271E-002 -9.043100182982759E-002  0.517320578023255     
 -0.169218545794776      -0.413869391872148       0.292603364370616     
  0.203093387713108      -0.500592549355908       0.555707123343893     
 -3.003187470162880E-002 -0.229878028539046       0.466638611827826     
  0.330165785799190      -0.488384962424372      -0.452794614400616     
  0.423691410993403      -0.214319456187983      -0.258651702148239     
 -0.425996339410613      -0.203433193879655       0.988928599764039     
  9.293408235050661E-002  7.802088879255983E-002  0.247660422401143     
 -0.207150518499395       0.159474946625315       7.860101346611252E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.3946581408646       -12.0322732449303       -38.9024071761670     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.20695224433479       -7.09019792484302       -5.33507555394508     
**************************************************
     Configuration num.    709
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.281152432942906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12485536821111       0.356561975561166       0.129869497697845     
  5.160387420727579E-002   8.06173172539822       0.131320951670248     
 -3.713900877930384E-002 -4.245693761902360E-002   7.90126868867570     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99086687471703        3.02733687469286        6.07345763165723     
   2.01898931797380        2.90123828738156        6.00134701959885     
   6.11943356014365        7.05191645224653        6.10674547132033     
   5.63661082212186        2.66298058180454        2.06027477580433     
   1.84497131247661        7.11943106130434        6.09373093141663     
   1.47584746200728        2.38429153871895        2.00670063502068     
   5.63510112193580        6.77801669812585        2.07947665512973     
   1.67894050123510        6.18694001858817        2.17316286380023     
   7.85431845853921        4.98827405933056       0.253432294172663     
   3.76028382153194        4.73492558117828        7.93817824333953     
   7.81132067278937       0.906419164001909       0.182220041591357     
   3.75020567830667       0.720317519510824        7.93506123740906     
   7.85727615656150        4.76453237182937        4.17449014158474     
   3.87415115051931        4.80837072906037        4.04074900863790     
   7.75377264853752       0.864601333768385        4.00244007293983     
   3.75398965730518       0.778272443559838        4.02917445554687     
   8.04914925620431        4.42337991735634        6.12954201074311     
   7.52229957910813        2.80009536985095       0.478859813311586     
   5.89674146661198        5.15474555917284        7.78458556099013     
   3.32703133085517        5.13467301784498        6.06540277865660     
   4.13979258278001        2.84778876037183        7.73552436865450     
   1.65764362957236        4.22071270040608       0.364658462746246     
   7.45601819644964        1.07813244013796        6.08619424146347     
   8.06918831986266        6.96852161519411        7.77176937449347     
   5.65540518938762       0.494330382959980       0.367742696034835     
   4.04695484041596       0.329972746084262        5.96474213602037     
   3.47473899179682        6.63333774502996       0.429653620500483     
   1.83997326547842       0.941101908223922        7.63966822774813     
   7.48335649315847        5.23262482468895        2.24848263163374     
   7.32673306873739        2.76952946223121        3.82404370094536     
   5.97758199804795        5.22314875468860        4.52816640337851     
   4.17489709109635        4.59462456662867        2.06203833941522     
   4.18505957006728        2.95619374697987        4.38845444587784     
   1.63361084241162        4.29628891449434        3.62463152573743     
  0.113546090624900       0.248659848947024        1.95989408968846     
  9.476808576211236E-002   6.76176960207111        4.46640343758583     
   5.65419860704375       0.508693340365641        3.68614993896171     
   3.57089746005332        1.22909236524374        1.99833465371163     
   3.41518495779569        6.64388564018480        3.67345180360011     
   1.88350199892711        1.06467291040932        4.33729222119382     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.462871335731     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.246469842533934E-002  0.118003461859504       0.113920379964002     
  1.266762932826522E-002  6.946090244823742E-002  0.159949020521957     
 -0.228093324075167      -0.454783755684370       0.133797724033316     
 -0.494634645168701       0.176346154834800       2.611744869023967E-002
  0.465707221360825      -0.596855157309903       4.380467849490074E-002
  0.300892094039483      -4.766594593742962E-002 -0.235638488363938     
 -0.577167526647572      -0.675336449734099       0.282837883032886     
 -0.154024065944929       0.905101735812059      -0.695612442294340     
 -0.302909004495009      -0.854252686498697      -0.757068077486297     
  0.371643619309546       0.673017889596667       0.838180723357055     
  2.186705846827439E-002 -0.355911448976849      -0.648166451882355     
 -0.202799359224409      -0.129561056652358       0.238729438963828     
 -0.931478504239357        1.26399121939973      -0.144340224822590     
 -0.102913818977606       0.144158216671322       0.634220698545214     
  5.197175751398284E-003  0.300072614624104       0.899115939042049     
  0.552550842322818      -0.101590778830257      -0.524248231446217     
  0.412714996120958       4.349736704394018E-003 -0.333231632392162     
 -0.110101603440873      -0.222449469318997       0.326639009348066     
  0.331537904952070       8.914552846475227E-002 -7.701769330355925E-002
 -8.394108402310319E-002 -0.700545018126754      -0.724116892975244     
 -7.315140498876956E-002  0.158939123625881      -0.845888188863654     
 -0.302889966763052       0.348520969266765       0.510526218564475     
 -1.883831486706071E-002  0.247086440811441      -0.163897315020488     
  0.369218651360037       0.582616605584490       0.371694387631901     
  0.427001540616493       5.095183633727777E-002  0.103859701782270     
 -0.266937236017969       0.268539603864761      -0.124387641310173     
 -0.325598067027416       0.382160177571636       0.356999840521368     
  1.579744330856129E-002  0.330297660229084      -0.306502538272580     
  0.553349194238631       0.122938143904869      -9.978543069597731E-002
  0.620131260121175      -0.500295475948665      -0.413732001017725     
 -0.140356523497254      -0.195432734108319      -7.708844831489642E-002
  7.309545980797764E-002 -0.114508113999530       0.246406567310994     
 -0.126194794977903      -0.268271620203977       0.210190055303064     
 -9.505121631651646E-002 -0.628095725770689       0.363653661885028     
  2.812484693767630E-002 -8.880588013921013E-002  0.151068507075105     
  0.118979662684536      -0.338715910535087      -0.514902727751297     
  7.427682482519928E-002 -0.311541669441287      -9.303392238348920E-002
 -0.226175093153643      -0.164904340762182       0.530621877012087     
  0.250295925293665       0.353112270631438       0.212305918544752     
 -0.322706215498688       0.144630421932094       1.103114064478536E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2819862080350       -11.1626182796929       -38.3041047997905     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.35999177819564       -6.20212321580284       -4.23240243827892     
**************************************************
     Configuration num.    710
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.281152432942906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12140085854731       0.358092434682779       0.119551345684943     
  5.163514227071692E-002   8.06349051645828       0.127060771848750     
 -3.712742227779599E-002 -4.244369204819000E-002   7.89880367777268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98179806005917        3.02688894582349        6.06384749908886     
   2.01879531576361        2.90870863521494        5.99756905423947     
   6.11424443984157        7.05693174243441        6.07939827512516     
   5.63334699024505        2.66449653139875        2.05252558041232     
   1.84506459181135        7.12130803173364        6.08853405962521     
   1.47293293229975        2.37854335360811        1.99544561109561     
   5.64506255633626        6.78175993348555        2.06695748910963     
   1.67493322529679        6.18890345831307        2.16567234104747     
   7.84825405385943        4.99489579776247       0.232205769280172     
   3.75384268486962        4.73913004431877        7.93561354300839     
   7.80621436032121       0.912860619245954       0.152823287360270     
   3.75254778288937       0.743887698483013        7.91691496154665     
   7.84343821121700        4.78394757848708        4.15179861321420     
   3.86714179855983        4.79536498881567        4.01902239000066     
   7.74744664973000       0.872007073765552        3.98073065698728     
   3.74913194268633       0.772194835072473        4.01087386890008     
   8.04637924846944        4.42136066108391        6.12303638625774     
   7.53192148411581        2.80618190824909       0.486408802132804     
   5.92863485556811        5.15753853876161        7.74564470677831     
   3.33159731335337        5.14553920995137        6.06115483910494     
   4.17572776655880        2.86948768885849        7.71925708973615     
   1.66749909068820        4.21334900309258       0.368415443720367     
   7.45089008680716        1.09464275711420        6.08258393728895     
   8.07360718794775        7.00568767131925        7.73353698523681     
   5.64338815797200       0.474494449173174       0.360245143501483     
   4.04987319874867       0.323841314778486        5.97005825173575     
   3.47269279500696        6.63038485371133       0.399580505888791     
   1.85515240384619       0.945664565309363        7.61410676679913     
   7.46279212191458        5.25433682135031        2.23591104514354     
   7.32704317528778        2.77746430732550        3.80569834294807     
   5.95295420407330        5.21408083154228        4.51997484330274     
   4.17652998833664        4.58894222318438        2.06905099817874     
   4.16717503364591        2.93289244507125        4.40014149195856     
   1.65000963578891        4.30665153286137        3.65252955830053     
  0.102632766893344       0.221898870484772        1.96778735914677     
  0.111760500639172        6.75683708099359        4.45147980773098     
   5.67739009744590       0.526562956358444        3.63619090792565     
   3.53048828548014        1.21338115353945        2.03833690967328     
   3.38983243250669        6.61995043093984        3.67346493156294     
   1.88683284685941        1.07181982123318        4.35034631498189     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.466538565532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.147085335984428       0.254638452769716       1.216063270868983E-002
 -1.289052336723750E-002  0.111736304914529      -6.834456570331917E-003
 -0.212971914449467      -0.499153945116215       0.227571846360387     
 -0.438200829931144       0.105020198073415       8.214123503951767E-002
  0.585625497676619      -0.641206773383749      -6.783316753242145E-002
  0.184620818744041       3.774712149986002E-002 -3.892145329420100E-002
 -0.690311630425097      -0.620147365030817       0.252154838914973     
 -0.139482163788560       0.897473991160585      -0.613630738169308     
 -5.833592393733672E-002 -0.827180977701435      -0.743889034980205     
  0.426438024614047       0.778924078023734       0.680308894813035     
  6.211284632820331E-002 -0.322876305247403      -0.307284733669732     
 -0.189054565057010      -0.361394259669327       0.385684238517867     
 -0.694645751558845        1.07112102173039       0.151061769203967     
 -0.208610776276341       6.178517385289183E-002  0.977230335339589     
  0.140356805883923       0.156253007294873        1.02040486171312     
  0.570726129408755      -4.419710308764713E-002 -0.250709443680940     
  0.375102639170849       7.365933250111820E-002 -0.417708341365011     
 -0.170022986812156      -0.321925569621557       0.297878047054198     
  4.422001856451824E-003  0.162635786774194       4.504938512024586E-002
 -4.825607210974684E-002 -0.803717223216995      -0.671583343996288     
 -0.212176602160057      -0.136557974168454      -0.619137456618896     
 -0.398830043995262       0.402373194803354       0.516177761299187     
 -5.134075190237174E-002  0.200032037243965      -0.304099126538305     
  0.303723230348817       0.261184042141673       0.449166518745137     
  0.465798965025405       0.239871529182904       0.111476616168846     
 -0.169036036127654       0.319597131811411      -0.424556686800087     
 -0.343005739951312       0.415274039251152       0.560709820461176     
 -8.825414354812666E-002  0.428917245147347      -0.133963446458308     
  0.715319374747752       3.697641561937264E-002 -0.226847047522123     
  0.636896334149052      -0.463743360676600      -0.448457077058292     
  2.586698092531779E-002 -0.135955299653112      -0.143367213283290     
  0.108702671211978      -0.116821447284235      -4.918821215519969E-002
 -3.325937835507604E-002 -5.189889881179369E-002  0.101891009076691     
 -0.379380513482148      -0.660692774333669       0.121562892873870     
  0.101716160532475       5.019403284375818E-002 -0.218535116353353     
 -9.516424499412093E-002 -0.195964284578343      -0.493092452740044     
 -0.263989352018240      -0.397930839705902       0.102638105926955     
  3.561149333391792E-003 -0.112708365417931      -2.466147075688984E-002
  0.396409470041938       0.568860037496653       0.166471647028071     
 -0.367166763511330       6.168372350618927E-002 -5.595914392841186E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3687548710137       -10.1480564856304       -35.8960579097925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.155396983578779       -5.21607532172753       -3.43755933723310     
**************************************************
     Configuration num.    711
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.281152432942906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11664650443197       0.360438940712610       0.108851806244220     
  5.166862700880198E-002   8.06546687472414       0.122627522007766     
 -3.711311127950419E-002 -4.242733186031088E-002   7.89575903424635     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97216958295389        3.02738333251895        6.05387712977115     
   2.01791301301044        2.91708394535746        5.99254623689789     
   6.10761867653077        7.06179722995474        6.05273158247776     
   5.62809802287176        2.66700033847716        2.04355340968424     
   1.84608980877647        7.12219234092973        6.08221087987885     
   1.47044400992597        2.37361373093667        1.98443132131837     
   5.65248342944831        6.78602447636053        2.05390419185695     
   1.67049401706628        6.19275301324685        2.15644665202664     
   7.83983932989874        4.99895819473007       0.206211697577741     
   3.74888798318014        4.74752160144085        7.93674932814023     
   7.80007904161024       0.918668207936194       0.121564707808971     
   3.75289562154233       0.766249253564710        7.89975968544279     
   7.82494404699717        4.81039373718511        4.12939909504342     
   3.85901313300189        4.78219696276996        4.00218207231418     
   7.74103792471996       0.880925330584068        3.96209017290832     
   3.74641139836774       0.766544890364685        3.99181364505640     
   8.04617652164305        4.42168722045011        6.10863427564294     
   7.53611605882664        2.80883531781730       0.499293556497729     
   5.95954690358512        5.16295843523957        7.70740850850960     
   3.33546345445197        5.14274231180574        6.04584620080530     
   4.20512762493837        2.88913976595988        7.69451680461955     
   1.67116632433996        4.21304696602210       0.378028460100475     
   7.44383991086641        1.11484168943198        6.07437608758411     
   8.07965743104436        7.04674072493276        7.69895085056449     
   5.63425977245794       0.460926044798623       0.354720242599491     
   4.05024205265019       0.327484697617256        5.96797503149297     
   3.46437322863548        6.63397683423614       0.377015244077292     
   1.87006190575459       0.958199420604299        7.58387786367747     
   7.45097124879275        5.27784890696731        2.21998039111493     
   7.33209660563227        2.77984749466558        3.78133795293927     
   5.92785905017384        5.20454834348544        4.50983775564279     
   4.18016169789471        4.57991745813125        2.07373037447521     
   4.14844916399748        2.90867509640769        4.41320660483003     
   1.66029021572797        4.30818877128119        3.68470127884394     
  9.054184424355052E-002  0.196617337650869        1.97205829677897     
  0.126147297226644        6.74796704036987        4.42756387179080     
   5.69699634797844       0.539506757237983        3.58528093931713     
   3.48992156544764        1.19552194174341        2.07617472639210     
   3.37108575928302        6.60442238512286        3.67504528111857     
   1.88485642244910        1.08286950521924        4.36371863795161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.419601695336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.209438644528327       0.373644499412600      -0.133379900397227     
 -6.743876178691425E-003  0.129337421334527      -0.195453731351115     
 -0.206244383678504      -0.499629666475729       0.284185063906409     
 -0.316029580433432      -6.350942957924653E-006  0.150035376962890     
  0.697243244312451      -0.653200245640774      -0.232370246014925     
  1.180549105054568E-002  0.129253729190982       0.185999416831624     
 -0.753237519021338      -0.543020727673991       0.251644351148982     
 -0.159948885830565       0.864923226141516      -0.462382389791480     
  0.280512154515948      -0.799929661718141      -0.637179680281925     
  0.417156671990816       0.746211028877107       0.408744851368940     
  8.746655401499115E-002 -0.217139246355075       7.293930880637256E-002
 -0.124528258497973      -0.540800583379207       0.431464512274895     
 -0.385265996517525       0.791926376035701       0.377789301946616     
 -0.326051056084329       2.760284265380623E-002   1.26235498674695     
  0.303762279214330       7.550588897472945E-003   1.03948487696059     
  0.456106396633920       1.144140834127825E-002  9.345818258786462E-002
  0.274656178405936       0.156851795533771      -0.386813994542701     
 -0.217413635984581      -0.360652949035378       0.194965856370060     
 -0.378982603303739       0.249564988930987       0.111769928194577     
 -1.287563169723138E-002 -0.776323270630566      -0.456554944012081     
 -0.357354606923213      -0.324248949473799      -0.321590245516081     
 -0.437975916326513       0.446010271175762       0.470636151628711     
 -8.238333397049551E-002  0.108972510864973      -0.421477565090747     
  0.230793365988373      -9.242179167147735E-002  0.453487252287639     
  0.440438118380195       0.383543107883098       7.903159520993989E-002
 -3.861384873568188E-002  0.278277604420332      -0.596145035877730     
 -0.320052579039690       0.404102586361530       0.671530083281885     
 -0.199722545586010       0.457084298768837       5.736778070126631E-002
  0.798757722509029      -4.118955297738178E-002 -0.357971927820011     
  0.594963187403646      -0.338060887191076      -0.452478555072611     
  0.161771669543641      -5.413329926132115E-002 -0.193383281874190     
  0.103227475610737      -7.403612380892194E-002 -0.318742570576482     
  8.436688935315233E-002  0.163004539867555      -3.832454014122462E-002
 -0.582053231318768      -0.599877765522619      -0.164708727757528     
  0.195504834155846       0.158640258228836      -0.525905893849041     
 -0.275268142706221      -4.949914167960012E-002 -0.376888663097277     
 -0.541158199971466      -0.459133067160752       0.294816689991714     
  0.215152124262346      -5.640045990177224E-002 -0.580397376208468     
  0.497387611474578       0.662916482889933       0.106027881559308     
 -0.345616654259211      -8.022279239635496E-002 -0.139816569184266     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9049175121747       -8.98582806296981       -32.2589415913310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42180998466200       -4.56176696525611       -2.90575840170852     
**************************************************
     Configuration num.    712
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.286332163873257E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13026029090059       0.293264230305845      -0.156193941192724     
  5.288962257105339E-002   8.16714714715146       2.084498352359118E-003
 -3.627534668423327E-002 -4.146960788423876E-002   7.71752586695861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98514082689317        3.13748766392071        5.55563088311792     
   2.01426033674468        2.85185006974020        5.64744031656757     
   6.05791819511953        7.14092600345124        5.58029093723714     
   5.56761221603448        2.58540222609345        1.73700310296406     
   1.99567770028751        6.99233631686237        5.63476365091811     
   1.36814519536588        2.60115493055638        1.79574225917353     
   5.55331891730965        6.73050908552441        1.72565943695341     
   1.53327742073460        6.65580885407592        1.73251914330047     
   7.83249388603078        4.94105618848448        7.43908984570280     
   3.76879607847293        4.73337957929448        7.49603470880367     
   7.74045184771368       0.843413303032160        7.52185902970374     
   3.66529555151766       0.709942340808424        7.55989819692078     
   7.83953938475830        4.91494619768233        3.61158058023473     
   3.82521401686165        4.82333196206761        3.64098049689108     
   7.73286771065921       0.912575831132310        3.57397650029982     
   3.73238393652359       0.894718549183716        3.73832643240054     
   8.08898538262974        4.47150325089452        5.54026849952204     
   7.45832763872117        2.77926948145528       0.140741640196034     
   5.97897742049582        5.23148409443389        7.06358821663017     
   3.37366246080025        5.06794981494097        5.49499611157217     
   4.06651790275113        2.85244550642473        7.13554348854205     
   1.58357482474398        4.44615840766620       0.249170738814432     
   7.27161221899813        1.20721935426245        5.53805602246246     
  0.174923983808271        6.89271624905598        7.18170842042907     
   5.67838516382470       0.408764567223244       0.160653260248186     
   3.95470881485948       0.268525891980320        5.56578958139845     
   3.33260886904546        6.71095367022792       9.298064454999287E-002
   1.77054894956104        1.03093213821965        7.19230831559510     
   7.59150916827476        5.41751099339326        1.65994999197485     
   7.40657007221400        2.82082198019681        3.32518617639493     
   6.01711165478841        5.28560403000533        3.87957100538371     
   4.22094622891209        4.52509226040068        1.71327776236503     
   4.27659062934357        2.99435714604406        3.96314765382914     
   1.56395995045993        4.20934425412296        3.51031243481442     
  8.900017581952267E-002  0.341868538111756        1.83018871228678     
  0.192443346755499        6.94434299684903        3.96148277944844     
   5.58891751864584       0.449909051754276        3.28662842012408     
   3.29533562672791        1.09902503153602        1.71183996287934     
   3.51221810644449        6.68006499208419        3.24952557943051     
   1.86292268426829        1.09993752316064        4.07874133666022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.429456705475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337091370061122       0.162993193202497       0.233795613754990     
 -0.624794703633120       0.434054756224779      -0.182605828925623     
  0.152898466097513       9.951668051750610E-002 -0.459039127777687     
  0.162158336057484      -0.275839161427908      -0.219626401517981     
 -0.427799273659175       0.485350701183291      -0.536484479160200     
  0.254155082877186      -0.456614256561395       8.727641202347240E-002
 -0.212497855065816       1.316751215466876E-002  0.265533243413609     
  0.534621311528916      -0.640223227847175       0.446795439185586     
 -4.140280388249428E-002  0.151191665613977       0.159086637803762     
 -0.468312172893357       0.963138750735043       1.264444201305320E-002
  0.192079201065006       0.546277015197334       -1.31979980621979     
  7.838159363145603E-002 -0.195461539831819      -0.338692372718226     
  0.475155350606795       0.398313127936831      -0.231493251532688     
 -0.274612716409869       0.390643412959463      -0.546645854498379     
  0.510916897902108      -0.160481977018152       0.628096385595333     
 -4.343008934771694E-002  -1.12734508906913       -1.10315521160410     
  0.179578178368940       0.222155468505757       0.141249536926561     
 -0.193583695578232       1.683948633784493E-002  0.153019782307663     
 -0.705114459267784       0.240991907426670       0.256673672305130     
  0.248254749388272      -0.265979023203931        1.23941140495537     
  0.189887394946164       0.179650772558366       0.265894697066201     
  0.610395501434554      -0.239684727762643      -0.261086903502273     
  0.240875991309249      -0.903809774633108       0.130026679170730     
 -0.758152917005068      -0.138231948840480       0.473582725737313     
 -0.640065708044089       0.104592157972684      -0.160165193393633     
  0.342579661134800       0.188296326082457       0.763663024669893     
  0.762209241111431      -0.339137125066742      -4.767483087189679E-002
  0.304694832413311      -0.170121664366284       0.191355091096295     
  0.150273890997190      -7.903027267030882E-002 -0.189982710264201     
 -0.147573022548753      -0.394059259881803      -0.511897385110773     
 -0.653964959827601       0.424792047531269       0.490695778730225     
  3.195192527776966E-003  8.967145044799400E-002 -0.344229881711906     
 -0.545979001609209      -0.890231459554669      -0.204270906206908     
  0.401437868338946       0.421766969727880      -0.371627707361649     
 -0.255641589828970       0.506593592258880      -4.225354388285361E-002
 -0.431215930821504      -0.323755694871201       0.568037206929070     
  0.168217854520710       0.216354177480291       6.036521279622330E-002
  0.630195318598830       0.362848378015830       0.602854955563746     
 -0.383991035413503      -7.728442576456754E-002  0.158762082988978     
 -0.107807647521605       4.637243938071277E-002 -0.204791180293351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.41566578507841       -2.89707124243203        6.17806650869534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.45097990966760      -0.160159283416331        14.9085932313570     
**************************************************
     Configuration num.    713
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.286332163873257E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13830976152569       0.289970040234973      -0.149600814550931     
  5.290862739082134E-002   8.17152111418567       4.083340134213666E-003
 -3.630284509961998E-002 -4.150104379341246E-002   7.72337611379199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99871879380896        3.14086303668917        5.56738122005461     
   2.01590240142494        2.84606761960560        5.65309701471351     
   6.06502884518882        7.14493673534676        5.59264882006502     
   5.57396792482906        2.58253142034036        1.73779198891527     
   1.99174819510167        6.99335855430722        5.63738353232955     
   1.36755968255151        2.61428130420802        1.79984697430152     
   5.55126164754693        6.72909349149062        1.73124839769489     
   1.53212922898947        6.66094794826321        1.73006422245087     
   7.84353493952056        4.93217968630206        7.46141533168439     
   3.77702820805665        4.74277110153556        7.50576169717729     
   7.74195756516996       0.848798156286533        7.53542147491056     
   3.66131032352304       0.708404162058901        7.55772720503723     
   7.85350341107664        4.93477812190425        3.61664750520076     
   3.82116738360532        4.81016238330015        3.63711993626390     
   7.73778022235435       0.918326507760905        3.59685275383937     
   3.74250062150161       0.890699506827417        3.75053257026761     
   8.09058475788183        4.48251852270290        5.53927223588120     
   7.48152619914095        2.75908247067629       0.137086922226051     
   5.98960564986667        5.22260139346689        7.06132933252924     
   3.36922547947453        5.03955033730280        5.50302190983415     
   4.05409798482549        2.87137057003467        7.13582606677746     
   1.55210472998176        4.45486776745620       0.245342460022899     
   7.29434115425702        1.20231605458833        5.53718125516014     
  0.165099278624624        6.89622117129273        7.21002722888836     
   5.69619793203334       0.412636576229941       0.151619689748295     
   3.94430052169929       0.267716619954123        5.56416093981598     
   3.35159044373055        6.71358813012699       9.361498134192779E-002
   1.76989637177104        1.03756562454930        7.21536724033930     
   7.62776118839206        5.42463263146342        1.66892020150526     
   7.42273111016973        2.84737282768295        3.31479132545729     
   5.98577977854928        5.28656683231524        3.88959677473577     
   4.22172680116081        4.52994948857063        1.71538342237603     
   4.26519988915451        2.95378488121891        3.95711120442160     
   1.56429211193678        4.19168428204064        3.51471712815771     
  9.837256006649549E-002  0.358138402700034        1.81724934234196     
  0.160425508930436        6.94248350691165        3.95674452940205     
   5.60766474051611       0.467148666015226        3.29337055080976     
   3.29117455539329        1.07297908296176        1.68346838354143     
   3.50389963967230        6.68042991314054        3.24921712435373     
   1.85368764778425        1.06483066453391        4.06698426690163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.414230293165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.212451577317863       0.185235072160607       4.676437605645987E-002
 -0.688726858094530       0.367414333186068      -0.242507986393187     
  0.187477077088122       4.611326930509610E-002 -0.438424554949646     
  0.155038242147613      -0.358841992903712      -0.177508405548141     
 -0.462669431840770       0.405577385251766      -0.496837617149097     
  0.294323035005126      -0.755803856671934       3.309015766818466E-003
 -0.144303915165324       0.141225507622423       0.289585600443652     
  0.503704386064709      -0.378228946005581       0.414965976113090     
 -0.406915963161573       0.304810530401524      -0.145313855448114     
 -0.492786318858973       0.906500377112696      -0.144398061293080     
  0.351571108282871       0.232931408369781       -1.33475190428700     
  0.165607454777033      -0.187314260416914      -0.302238454774826     
  6.688237314521192E-002  0.312557001996220      -0.106540050107556     
 -0.233409542908068       0.367676707471648      -0.353043746862508     
  0.622287852430914      -8.000340063374738E-002  0.162191506637756     
 -0.237449849044597       -1.09611164687812       -1.38485301664575     
  0.223853469778823       0.185889096799600       0.241123449283903     
 -0.379982420342296       0.404946269960982       0.171194066736539     
 -0.736677122851096       0.242986427189623       0.389886274423200     
  0.161781565427534      -5.978660994103105E-002   1.14578890489404     
  0.307586436648740       6.176177340047334E-003  0.302841986864092     
   1.15780642629822      -0.290480465049225      -0.212928652908123     
  0.145805858896047      -0.778992196543001       0.207576886331094     
 -0.644611430309984      -0.105525100192443       0.263784792517945     
 -0.767724254537844       6.525389423673664E-002 -0.125666464896347     
  0.406021495505313       8.768332525564196E-002  0.948597401180046     
  0.683957905239453      -0.375885213472837      -0.107142691506747     
  0.279927377218830      -0.200243551340674      -4.757067820213228E-002
 -0.127236390979316      -7.686299882707366E-002 -0.122829494477213     
 -0.229693517813541      -0.647519306091725      -0.395653574180894     
 -0.144094079879286       0.359991361075760       0.375791041453613     
  1.653744123169099E-002  2.361134681368791E-002 -0.369651786235383     
 -0.469471590305689      -0.483783261593208      -0.165751105255045     
  0.436616743184947       0.607056247006900      -0.297093024361991     
 -0.294906649792673       0.438807619101252       0.293638873867324     
 -0.331789003250777      -0.342983363674064       0.680966902155234     
  4.518124369962129E-002  0.100097621911119       1.531490062236962E-002
  0.702913362017681       0.465074940019037       0.898979698321661     
 -0.318848803415806      -0.210039428403244       0.220807842553843     
  2.073859700225969E-002  0.173308345010702      -4.819505854468398E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.90631315865048       -6.60258869010683        3.45882876628028     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.54044550247599       0.111315542587671        15.3582585650906     
**************************************************
     Configuration num.    714
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.286332163873257E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14766936833092       0.287044449979781      -0.143038049439858     
  5.292122116842985E-002   8.17522115341078       6.520701981700648E-003
 -3.632914388010371E-002 -4.153110829214417E-002   7.72897114008983     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01330482729754        3.14488824586955        5.57941551425572     
   2.01687827777604        2.84029943653284        5.65852027831066     
   6.07319341755038        7.14841453910865        5.60426733826794     
   5.58098744875712        2.57859991771528        1.73842098359503     
   1.98730082169726        6.99375324437947        5.64013072085933     
   1.36739783591833        2.62639321415559        1.80438817781911     
   5.54959370650949        6.72856969972025        1.73771337076210     
   1.53261840380602        6.66454002101515        1.72862414314698     
   7.85592843071723        4.92511903098668        7.48350403276138     
   3.78368535463642        4.75606424047378        7.51385587070384     
   7.74604472223058       0.855441100598104        7.54224523560407     
   3.65906357670968       0.706976282877921        7.55272379585803     
   7.86894867377982        4.95642925682901        3.62210350104175     
   3.81460147903419        4.79805746544287        3.63054083292715     
   7.74724511265071       0.923881089214343        3.61873041908554     
   3.75143016491915       0.881674469957078        3.75694574855220     
   8.09809153959854        4.49618504715598        5.54289297334838     
   7.50220861086252        2.74856899347857       0.134618268505315     
   5.99085878864499        5.21719600786505        7.06504025549672     
   3.36724813348220        5.00845065570200        5.53137758122316     
   4.04665788435637        2.88940237301234        7.14241411230261     
   1.53648647300472        4.45908003671764       0.241277408661261     
   7.32154182078813        1.18482069741944        5.54029931322713     
  0.142847112523572        6.89426887348037        7.24346271826856     
   5.70471067171932       0.418899698539655       0.138269673602565     
   3.93981419574770       0.267563814357927        5.58067825836745     
   3.37888803629757        6.70943330810172       9.410292769925406E-002
   1.77309542971012        1.04467879504187        7.23771167857232     
   7.66405898318819        5.43237350565099        1.67381004586637     
   7.44065019202873        2.86630421729777        3.29679306173933     
   5.95240581774968        5.29384382487557        3.90535192421100     
   4.22557152284304        4.53459782302096        1.71352775086422     
   4.24689233128094        2.90815222889295        3.94909269851370     
   1.57154066521323        4.18200136029395        3.51525325940390     
  0.102035660147990       0.380621963598754        1.80676217033958     
  0.123242509432090        6.93663750499658        3.96112444175707     
   5.62649142985675       0.485109140202429        3.29937617795558     
   3.29965878963232        1.05248247596420        1.66993980027522     
   3.48945136275429        6.67768953717907        3.25069479650837     
   1.84492201001273        1.03474029351851        4.05318097709253     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.444193151241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.186678631052311E-002  0.176203341312022      -7.831754376164494E-002
 -0.658009740490738       0.326364845858501      -0.236974942634016     
  0.189751973617016      -4.067126741874098E-003 -0.355893080080071     
  0.116133027909622      -0.434264305009538      -0.193924591649638     
 -0.471573648428059       0.323828749106461      -0.394615150546571     
  0.355235988089358       -1.03808127531679      -9.587378986887354E-002
 -8.358651643050682E-002  0.267292556472312       0.244567942709318     
  0.433638535654570      -0.107012139791657       0.332378732241600     
 -0.756218279334287       0.441982474382801      -0.397453457458348     
 -0.448933958319529       0.709368389065118      -0.234014113643847     
  0.462671862906829      -7.121135080189780E-002  -1.20578480663690     
  0.294583636986192      -0.146478221229130      -0.120493092861516     
 -0.232821560035124       0.192459049754391       5.302121722892126E-003
 -0.212943891693266       0.264805702574452      -2.526533935501871E-002
  0.695208821135025      -7.556367848786552E-002 -0.265902069030281     
 -0.375749313675220       -1.09221897428316       -1.46392382827208     
  0.206246062907090       0.132302172916285       0.226765354620508     
 -0.517580045749785       0.714564816319100       0.112457921684921     
 -0.591077229307521       0.192204396526693       0.483979395840246     
  6.705636184407084E-002  0.154719034233613       0.730090219765257     
  0.411170561128817      -0.156655287781345       0.281586301194261     
   1.46900472500773      -0.293872685599451      -0.170873656972775     
  2.916339236268506E-002 -0.515526212244230       0.245258802689411     
 -0.438327281952655      -5.888912792950288E-002  4.578813994047541E-002
 -0.799761023187915       2.804370424824463E-002 -5.237878920936911E-002
  0.369544963650117       1.783276740095794E-002  0.782596284983586     
  0.496761516547637      -0.296268528057335      -0.100211929691187     
  0.205479399597586      -0.253133412684439      -0.250174828497990     
 -0.357328521801929      -7.749787024858414E-002  3.389388608032613E-002
 -0.291875471224257      -0.748019906294770      -0.185594790712976     
  0.302349002778697       0.236891684691675       0.238586740738142     
  2.982629015649853E-002 -3.448234690945066E-003 -0.295936735413809     
 -0.342673659014759       3.007314650615425E-002 -8.303318472386614E-002
  0.400872623336620       0.789367951103555      -0.183437286860266     
 -0.275598377176410       0.283393336593439       0.529966378932704     
 -0.202137260010611      -0.326639321108262       0.708176330985119     
 -7.548351528838448E-002 -3.171177184168679E-002  4.934886646458001E-003
  0.703743173917570       0.507977472996255       0.999889655882670     
 -0.251776857326641      -0.275115488604797       0.301172388479665     
  0.125016363154613       0.220411430891300       0.108491782751553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3061124871773       -11.6605762781405       -1.40055334336484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.78851941765324       0.910244793300314        15.8454085987349     
**************************************************
     Configuration num.    715
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.286332163873257E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15769844385880       0.284560052162797      -0.135307115580309     
  5.293092802184979E-002   8.17863927964245       9.185462789028110E-003
 -3.635549136494974E-002 -4.156122846920967E-002   7.73457652816735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02797777384295        3.14974888973240        5.59292520323023     
   2.01733077959580        2.83552460379480        5.66376833804305     
   6.08196371335341        7.15203042845816        5.61677069307152     
   5.58849250061960        2.57376323491746        1.73818368424867     
   1.98246058663440        6.99403969755435        5.64298722285816     
   1.36777605297639        2.63656727281942        1.80880867769937     
   5.54760927394714        6.72920874562486        1.74624826685485     
   1.53377185816751        6.66765748823456        1.72814765531668     
   7.86582350374768        4.92100132519023        7.50504660002077     
   3.78804176774193        4.77295717350879        7.52064332376335     
   7.75318099156169       0.861678249824808        7.54486304137913     
   3.65835638162677       0.705274676920849        7.54702790411447     
   7.88409871665410        4.97952378305961        3.62871032632823     
   3.80707698720536        4.78630211978664        3.62488055806763     
   7.76072870617639       0.928177269314022        3.63960939970733     
   3.75821097189237       0.869292137500374        3.75578666010083     
   8.10934667303743        4.51166740353154        5.55185092326868     
   7.51599688234276        2.74986985670120       0.135138693664556     
   5.98424509115468        5.21522536235849        7.07589281355418     
   3.36613225555254        4.98025894649326        5.57109618852667     
   4.04634319993539        2.90347031697759        7.15250742336044     
   1.54407355176621        4.45573587061814       0.235720241966700     
   7.34961867865635        1.15944324931514        5.55012468280814     
  0.113014171106693        6.88841820642957        7.27931586693111     
   5.70035001728298       0.426925303908907       0.124666190031638     
   3.94136037187129       0.267740216764319        5.61203571066027     
   3.41574015828765        6.70220674969061       9.515475043657998E-002
   1.77732380291825        1.05067506806559        7.25449772820162     
   7.69437682474694        5.44250662181530        1.67635820296700     
   7.45685468625193        2.87395968290795        3.27535755902221     
   5.92519635556445        5.30512135678910        3.92688922360815     
   4.22857775042168        4.53938343252454        1.70909275615446     
   4.22224125832020        2.86229762181113        3.93926497244251     
   1.58443478327271        4.18428702541122        3.51220293082391     
  9.849835484440482E-002  0.406803470126630        1.80169263562658     
  8.636993922356181E-002   6.92374246937588        3.97463035805870     
   5.64413541390930       0.500765315447015        3.30702975127859     
   3.31913987884469        1.03973879253259        1.67370513566215     
   3.47122680339130        6.67189226501594        3.25751275299394     
   1.83614287921381        1.00881533936487        4.03981129522440     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.513801839923     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.137661138281734       0.151578852928954      -0.147342888453894     
 -0.546363850911750       0.319212497187112      -0.186457244433675     
  0.149499617035618      -4.544936447885733E-002 -0.250370367868475     
  2.716231141076794E-002 -0.489565816188914      -0.238608440061404     
 -0.431546945004206       0.248280822036838      -0.290612178977672     
  0.427990164718037       -1.23701357537870      -0.188300830897005     
 -4.981923519630552E-002  0.369603777489712       0.153429475211992     
  0.370706113825224       0.111443152901729       0.244713751208508     
 -0.790675745149979       0.508684502026119      -0.560193506159987     
 -0.363334911602573       0.324712169864346      -0.226529669801779     
  0.492068572024517      -0.256682583131203      -0.950592392151874     
  0.435189608832835      -6.458297037152246E-002  0.214963999267702     
 -0.387341503679644       5.179544578161629E-002  9.484254655849496E-002
 -0.210101712965005       0.149542824135902       0.263537944115138     
  0.707871028765527      -0.141084599562633      -0.600443083201298     
 -0.456228909785422       -1.13336863490672       -1.33843038073786     
  0.150249303104406       6.610941375346226E-002  0.150796633627481     
 -0.573487624831067       0.848006117413842      -7.088996896794305E-003
 -0.326903647955982       0.118173885693269       0.530375575475765     
 -3.255307183594727E-002  0.353688745273598       0.173755085415107     
  0.482704897838608      -0.266605288584446       0.227661817657448     
   1.30230743458838      -0.213002264194019      -0.162324125046084     
 -7.437842217778637E-002 -0.206278410296680       0.238092578185053     
 -0.205614739659828       6.639062338718063E-003 -0.141646740539909     
 -0.702570078058565      -6.950523887611259E-004  4.073468134719510E-002
  0.259299871446722      -2.170085580741070E-002  0.300708884794193     
  0.214185239292966      -9.332157995356986E-002 -3.154395690439603E-002
  0.116646554609517      -0.321133380488849      -0.360282369379524     
 -0.496975429552577      -9.481269910522232E-002  0.222588939400398     
 -0.302762470340975      -0.692969296620261       8.624682910440282E-002
  0.587443837516141       8.477424072934285E-002  0.100335208034364     
  7.432964353394882E-002 -9.852099826738877E-003 -0.139661157515604     
 -0.181436972085984       0.559348616677682       4.609504476416441E-002
  0.296122257628065       0.920018142630197      -6.485777268577911E-002
 -0.217037242195136       6.451741134611162E-002  0.617766880099295     
 -5.636941440701789E-002 -0.227139830971380       0.659505558650564     
 -0.176223196274722      -0.161387868503279       1.754931442122113E-002
  0.637288573137324       0.489936291666300       0.884820830484138     
 -0.184740729138310      -0.270803505235728       0.368401727254042     
  0.202072798933375       0.218067538491547       0.254180268676259     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2802983426933       -16.8131341236166       -6.92089693951608     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.00458947097811        1.85852664368699        15.7275435316266     
**************************************************
     Configuration num.    716
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.286332163873257E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18638122905569       0.304520932484083       5.395499711515981E-002
  5.254986979404007E-002   8.14249092541855       4.067608983063352E-002
 -3.655804874437818E-002 -4.179279000778878E-002   7.77767030830926     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06980076517038        3.21260355229258        5.76699735205655     
   1.98184307258429        2.82525330342643        5.72211918605848     
   6.11268089191647        7.13775411887611        5.81127417496104     
   5.60038246016769        2.50562393044489        1.78805645676113     
   1.90135676477535        6.95651935619303        5.69690726968274     
   1.39395412614623        2.61221910045280        1.86047627185041     
   5.49621462262800        6.71838592915215        1.89293059513855     
   1.55974781539786        6.64130823875470        1.79151787710962     
   7.85948960537446        4.98718601859080        7.70586520143954     
   3.77230394441671        4.76825397882551        7.64881454709405     
   7.83391833263922       0.945268653468113        7.66840276687698     
   3.72669142748379       0.723148123315733        7.67181223662009     
   7.84836053142906        5.13880761950190        3.87273696116059     
   3.66609584673603        4.73945805852627        3.75885695318256     
   7.90389248528322       0.921969242451358        3.81362441190127     
   3.70098539663338       0.565919279969874        3.70584543823287     
   8.17990056310802        4.59917463290625        5.76804877987388     
   7.46888131248548        2.82621130429368       0.139048775167737     
   5.96765034868423        5.27334643299070        7.43472168677089     
   3.27836483713875        5.03074591472692        5.72885074202304     
   4.22960686261765        2.87807978505567        7.31206120871587     
   1.57224030107776        4.35942138790081       0.223366361170799     
   7.42911314440557        1.24179560716512        5.70354546666472     
   8.18856414056732        7.18080957849549        7.42482102922486     
   5.68869367977813       0.485447045655668       0.257190735445594     
   3.94426755077851       0.231277618362153        5.55208182786472     
   3.41537766188029        6.73936908117645       0.279164068677836     
   1.82673506656342       0.912473129687389        7.34034498178048     
   7.62712900832243        5.45937549728437        1.90297801504256     
   7.50708118505014        2.81752349037240        3.59065106078499     
   5.99438400801204        5.28476487392723        4.18542910136453     
   4.29367120308932        4.57908666664007        1.85473344517772     
   4.02571846764635        2.90396693983955        4.13161715923457     
   1.50365754092873        4.54443595387959        3.36223285432697     
  4.719496262953458E-002  0.431512384718937        1.76786366008040     
  3.077648994170791E-002   6.94217585901317        4.26471164700412     
   5.61292156600193       0.333901919238326        3.42609804884538     
   3.44942779467232        1.23585084340948        1.80296372836231     
   3.29306054549474        6.68182012132345        3.45507956337737     
   1.79432885893513       0.986175754355040        4.11086944411453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.424655151815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.179651527046191      -0.287736284812485      -0.851232900816693     
 -5.387968331294733E-002 -0.154492740335219      -0.109439298301702     
 -6.590520901886815E-002  0.471580776138542      -0.237197609466962     
  0.294932014520389       0.263524977264885       0.788998514374568     
  4.655346460955782E-002  0.460839308364525       0.497022909467270     
 -0.132659350878638      -0.131911452099807       0.191099149216801     
  0.767371385654264      -0.441364454354848      -0.190035294890477     
 -0.618950718692377      -0.446578418435123      -8.006507758233514E-002
 -2.076125945074161E-002  0.249008245911743       0.566931977611332     
 -1.149386823914287E-002  0.255866955093517       0.517354679768977     
  2.732977212822084E-002 -0.795467338238969      -0.474864305565555     
 -0.135975007999346      -0.376957652251854      -0.650833391470885     
  0.407724352101622      -0.742273573313963      -0.780270730284657     
  0.289461080153371       0.525365414820053       4.706859912707519E-002
 -0.750916598724507       0.941000673700058       0.285545338586245     
 -0.122359012296790        1.43030024305730       2.085881431203099E-002
  3.559513022234541E-002  0.178753608228820       0.205695550785605     
  4.137005839192984E-002  0.475097188734738       0.661678736547514     
 -0.245739254199991       5.431474581458148E-002 -0.566892779515223     
  0.218868626609980      -0.379304169153306       0.183617267382049     
 -0.630300669946566       0.173012957490624       0.178568759682887     
  0.482021049509377      -8.051587489790573E-003 -1.916818752042580E-002
 -0.155145965113990      -0.407150407511307       0.738604636098629     
  0.194305726370638      -7.990403103308913E-002 -0.308476469744421     
 -0.513664058905291      -1.267189108106728E-002 -0.259812105443989     
  0.272427650513615      -0.162567699561738        1.76045639703124     
  0.329317682282818      -0.423409351133586      -0.331936793751708     
  8.067721117653730E-002  0.620329439770655      -0.215343046107990     
 -0.199416990060515       0.178007719978030      -0.186621498328077     
 -3.068285209312792E-002 -0.129131599847972      -0.942521962381668     
 -0.654843925506347       0.316799051439619       0.317085500911514     
 -0.415388189680730      -0.386157734929045      -0.309054041300581     
  4.060334856818997E-002  7.160823183735106E-002 -5.735232793798169E-002
  0.782538731803680      -0.508245420523468       0.263457281857865     
  0.120026907375806       0.190464826838252       0.408260683299192     
 -0.110622963893490      -0.818751876330300      -0.577245582331128     
 -4.391657113807526E-003  0.311370534924348      -0.141459591531457     
  2.950329537489803E-002 -0.244497702104824       0.224362006087683     
  0.334554469739155      -0.349755367702318      -0.273752932082814     
  0.277135534813700       0.111609293131085      -0.290131388308461     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8788247306830       -17.6367773813122       -20.1379828098985     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.46389863071171        2.84478702307400       0.331027219922858     
**************************************************
     Configuration num.    717
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.287616611078920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18232498698808       0.308239349440519       7.096661588327578E-002
  5.247089703636670E-002   8.13452295187354       4.654105570966874E-002
 -3.655440136217407E-002 -4.178862035764418E-002   7.77689433320120     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06380366712446        3.21810233170556        5.77377393355811     
   1.97657379992690        2.82643742483263        5.72573545790010     
   6.10792522826985        7.13550706399713        5.82773710014426     
   5.59829135553036        2.50024281869127        1.79558208566933     
   1.89253384453319        6.95092757232807        5.70423032699025     
   1.39534522424899        2.60376084277287        1.86544913808035     
   5.49273567600746        6.71332621039360        1.90637294495950     
   1.55869900478093        6.63116991674665        1.80172077731222     
   7.85957438137960        4.99933130183874        7.72208841077235     
   3.76976317336120        4.76059924935648        7.66441890300783     
   7.83793976613860       0.947910195210879        7.68189208517823     
   3.73057938911644       0.720161870721299        7.66921390179723     
   7.83762389506525        5.12906258396130        3.88960155403308     
   3.65529905942715        4.75908840729746        3.77823134748097     
   7.89499346490277       0.926996751145688        3.82804825915545     
   3.68776871553399       0.548867154084426        3.71094782711697     
   8.17479197689728        4.59751936551226        5.78127172121181     
   7.48339164689774        2.81617422892519       0.168644554691314     
   5.95094998881327        5.29014353317413        7.43399874123712     
   3.28056645999937        5.02254827093815        5.75437839774960     
   4.21502957832378        2.87558164184837        7.32102859348317     
   1.54398286055777        4.35738313777934       0.242117503219305     
   7.42241239540655        1.26185596758226        5.72892251367920     
  2.585710806355110E-002   6.87476205500179        7.34869591399742     
   5.69964396601288       0.488874863210659       0.279505711649188     
   3.95961748162988       0.225383329544604        5.58944030026854     
   3.39308686071867        6.71208641424608       0.286498209291193     
   1.84047118684716       0.936465477474685        7.34400634485971     
   7.60858232152930        5.45864841042739        1.91041153195831     
   7.51982044840639        2.81605481844958        3.61159100915264     
   5.99249183285176        5.28810380240823        4.21413839780088     
   4.27700368190931        4.56453648239387        1.88180403439473     
   4.01749117893796        2.89010281000541        4.15512961067859     
   1.48519030312077        4.53781572005890        3.33614712934655     
  6.001259022397998E-002  0.424156357672489        1.75664586134955     
  4.573234939506059E-002   6.95522155965710        4.25893170572086     
   5.60790776545247       0.314130159970248        3.41841316935933     
   3.42215278385774        1.26434059734080        1.80099696463138     
   3.30276584635912        6.69678516639257        3.44495402965100     
   1.79830651122091        1.00547160153014        4.09475105718344     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.433208675255     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.260010683757186      -0.287824197821103      -0.723310284417821     
 -7.397691146889101E-003 -0.205876763859462      -6.725175357592388E-002
 -1.482995054049082E-002  0.482905138631102      -0.187414814132162     
  0.223358968915913       0.271880854603184       0.787460995084417     
  0.123812405514660       0.469176096216640       0.648347471450549     
 -0.148277110273501      -0.121790063579592       9.927821320499544E-002
  0.750978261878497      -0.550938829625885      -0.313838578012657     
 -0.710283713636434      -0.461683167440398      -0.196133922936464     
 -0.309912638545884       0.155862872920626       0.523520966711801     
 -4.009925466959967E-002  0.242716820527544       0.559014130311859     
  3.541775559777528E-002 -0.765336116439443      -0.470203471071815     
 -0.170455252750242      -0.260671435654863      -0.513587512272152     
  0.460880823669424      -0.660945995940674      -0.905105909974737     
  0.419814986829873      -5.231096203205093E-002  2.738031433245722E-002
 -0.651739956379299        1.06004753119156       0.247019675231978     
  5.591577705885036E-002   1.76505123491369       0.107233851916339     
  6.620016903676255E-002  0.238598676838190       0.220871337712442     
 -0.116633091333351       0.654179362094372       0.608273294416470     
 -9.033846394116517E-002 -5.777687218244713E-002 -0.459874688767363     
  0.101695224883627      -0.254961491529408      -9.195037127301650E-002
 -0.489873467848388       0.209613627371357       0.193722070441077     
  0.746997225446785       4.162030624132720E-002 -0.131568619744668     
 -9.444119676819823E-002 -0.517132816852838       0.538847999457611     
  0.129105183378400      -0.126537424006333      -0.231941499163945     
 -0.631855532335452      -4.896323182782914E-002 -0.286845218106791     
  0.112771402091606      -0.124012940284790        1.35808321479736     
  0.403806894816192      -0.263687719407387      -0.290031622761474     
 -2.638293523661931E-002  0.475301301599921      -0.326730698061119     
 -0.256943434207034       0.210170560515965      -6.315394655438634E-002
 -0.178727555918741      -6.321865737262700E-002 -0.962369977459815     
 -0.713291677905543       0.280938761237086       0.246522058402420     
 -0.361511491622626      -0.313655615779623      -0.362517865997573     
  4.263393665438060E-002  0.398067570523603      -0.101475903675614     
  0.949276627212052      -0.335653230798227       0.489999660936787     
  3.283485512666595E-002  0.168805192293993       0.545973329241437     
 -0.149366159040810       -1.07688030993442      -0.540258656476229     
 -8.007364812267131E-002  0.485579819789142       1.135455827135674E-002
  0.339760991577326      -0.490478406247191       0.248851226181175     
  0.255904367400831      -0.514515213137062      -8.920316856623095E-002
  0.250440716106368      -7.225290116832712E-002 -0.142072010927426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9285056380814       -10.6294401470653       -17.4451524838835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.80054483211417        2.53321981249274      -0.737766975385758     
**************************************************
     Configuration num.    718
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.287616611078920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17799001843888       0.312603732941190       8.752990553776414E-002
  5.239073670495439E-002   8.12588651072641       5.173254684558729E-002
 -3.655199559036753E-002 -4.178587010374962E-002   7.77638250883991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05658625119028        3.22223561336899        5.77926996973806     
   1.97082645128170        2.82689817048960        5.72987600400138     
   6.10313643940528        7.13388750888657        5.84272223944190     
   5.59725003648966        2.49558351265485        1.80336774668040     
   1.88284698030704        6.94665793043401        5.71144539430960     
   1.39638328346621        2.59489445243024        1.87025118906473     
   5.48968949285159        6.70706280712005        1.91889681519441     
   1.55646215704606        6.62038799748686        1.81088765498406     
   7.85779179624318        5.01048588690259        7.74061893359140     
   3.76639507352825        4.75441338720087        7.68131296155150     
   7.84155938375203       0.947780670749674        7.69320405590253     
   3.73397978593108       0.715387596023107        7.66510211347305     
   7.82840099171550        5.11607901272101        3.90064000748853     
   3.64565044413827        4.77807714100144        3.79798791893855     
   7.88294836222626       0.936773172352129        3.84288334045942     
   3.67627703802045       0.539326204967173        3.71710941251177     
   8.17164406659824        4.60131878975274        5.79596663819840     
   7.49983389621408        2.81318212193843       0.207473170950822     
   5.93446706560707        5.30624478854171        7.42656369057896     
   3.28196635106547        5.00995495927515        5.77767412679025     
   4.19251572615207        2.87558216673413        7.33202185551875     
   1.52529551602511        4.35641063622813       0.259022741722334     
   7.41336313791786        1.27512005988807        5.76103906692103     
  5.066211092170161E-002   6.87089505279623        7.32192151539484     
   5.70013626464916       0.493214624496389       0.298235234628070     
   3.97634651484418       0.216243363318729        5.64524408528878     
   3.37765680687929        6.67944889685808       0.289205096911881     
   1.85385518580171       0.965809250246055        7.34351515097925     
   7.58727159540645        5.45918066118713        1.91659409216746     
   7.52896296475208        2.81359761987910        3.61726902730122     
   5.98056370792947        5.29844257238816        4.24754516381309     
   4.25563362906218        4.54401677786861        1.90454076024298     
   4.01026796152004        2.87924402338938        4.17741591144077     
   1.48198277633277        4.52401490111411        3.31776602874222     
  7.195020089393157E-002  0.419976226404797        1.75698424193937     
  5.908218873440267E-002   6.95003088659077        4.24261879169502     
   5.60112119765292       0.302855466103208        3.40942690757831     
   3.39786824529393        1.28728628041135        1.80333538725186     
   3.31707115914699        6.70076596524519        3.43352689759007     
   1.80608351207344        1.02607606107099        4.07576223473302     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.493800957709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.395513072181787      -0.234045381518122      -0.541257268522594     
  7.522740148033315E-002 -0.175968298832972      -4.078664442147696E-003
  3.299313440780705E-002  0.458460413002799      -0.150393452252229     
  0.104511954322846       0.279563633964420       0.753070051372116     
  0.246116158244563       0.402604070935130       0.720874878949928     
 -0.120372725120722      -9.445120932144192E-002 -3.891844070653654E-002
  0.669753717086876      -0.647057707772514      -0.434950744787907     
 -0.717151255205186      -0.489767532597199      -0.269425312494021     
 -0.505944571649451       3.720082586489337E-002  0.407164631750943     
 -8.154448352353408E-002  0.153559218210098       0.549052947005060     
  3.788517353101895E-002 -0.590941638893859      -0.308057839808680     
 -0.225130062643191      -9.941664163417258E-002 -0.309690098557143     
  0.459983140618883      -0.542003361225732      -0.896167406944977     
  0.555188591111361      -0.606474650384210      -8.608822408755164E-003
 -0.499864079243869       0.880025002590910       0.224862417521953     
  0.238848558716793        2.00315749424419       0.221101175872450     
  5.364605112537615E-002  0.237534415764705       0.173581830980554     
 -0.258906546921855       0.683443239287444       0.473651256184321     
  6.949369701033281E-002 -0.183709195566359      -0.293187035049509     
 -2.914900284350882E-002 -8.546831804662172E-002 -0.350576347412075     
 -0.270353354366111       0.210811637642014       0.164911378055581     
  0.866732138704487       0.112400097011486      -0.214646360038289     
 -2.088198733281955E-002 -0.558146695146766       0.217024744164508     
  3.986750883891992E-002 -0.141312999043170      -8.219076435653679E-002
 -0.624775452170727      -9.461571099223839E-002 -0.277433399261508     
 -6.830658259854304E-002 -5.259158665586662E-002  0.788045397454497     
  0.388325393383941      -2.738869435741128E-002 -0.173340250896855     
 -0.151138315150074       0.274875082979120      -0.396694044700719     
 -0.253680417130230       0.211580880903298       7.078713891002694E-002
 -0.336596047070987       6.153196194625446E-002 -0.838028012695483     
 -0.574007375928376       0.153226681510766       8.378709934459928E-002
 -0.259441118954204      -0.197084053417871      -0.357811402594046     
  9.594859817035459E-002  0.590753705049309      -0.104077097180621     
  0.867291761296423      -0.142527540791481       0.671310825983912     
 -5.625578127948085E-002  9.035386758551284E-002  0.512732068779366     
 -0.175544216921507       -1.01892392206631      -0.491205553371855     
 -0.139453007803938       0.637208774496468       0.192284785948759     
  0.634783019669572      -0.730105220094373       0.189478655215843     
  0.148618432556719      -0.509502353922845       8.286379931792708E-002
  0.170119353465700      -0.276556958113348       4.168775633004602E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7728617554863       -4.22343351821588       -15.6338969520500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.92563630960617        2.10006378498534       -2.36763262483153     
**************************************************
     Configuration num.    719
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.287616611078920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17390838526751       0.316876480498284       0.105471670852464     
  5.231314515440757E-002   8.11834172652234       5.788897230185125E-002
 -3.654692126204355E-002 -4.178006918314769E-002   7.77530295306224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04936825043844        3.22621893995242        5.78491962123796     
   1.96516520183554        2.82703738849245        5.73424912525709     
   6.09918367050994        7.13470339288434        5.85874538500508     
   5.59718891981723        2.49133792805477        1.81329248108404     
   1.87348151374839        6.94398558014866        5.72014865070783     
   1.39724115303435        2.58616931619769        1.87484371119856     
   5.48703580357052        6.70021330936434        1.93251248876292     
   1.55211788384687        6.60987428782041        1.82122823597142     
   7.85283196197308        5.02166395926634        7.76310766548084     
   3.76256465367193        4.74979869208881        7.70096901392303     
   7.84644354285699       0.945725130800413        7.70367456038660     
   3.73679878216818       0.709606295464365        7.66141721697736     
   7.82085265646438        5.10211690595172        3.90933284238932     
   3.63804368323479        4.79361216563992        3.82027457570049     
   7.86864061641514       0.949910249271212        3.85894400746699     
   3.66684281652735       0.538287021090390        3.72537429827955     
   8.16780821064201        4.61102035460379        5.81410625785427     
   7.51353493279612        2.81776632654148       0.255659395656655     
   5.91935429229007        5.32246318766004        7.41618888251033     
   3.28115253458048        4.99768411525398        5.79413425874410     
   4.16746532677230        2.87886929980436        7.34423547038200     
   1.51938293154609        4.35719444264225       0.275875222051125     
   7.40300352397861        1.28001565394761        5.79639301626758     
  7.285024499796282E-002   6.86597150540967        7.29410751768550     
   5.69249425184062       0.494350383789886       0.313518426403050     
   3.99228042342522       0.207732625538446        5.71037966778867     
   3.36818656036532        6.64630795616869       0.290456859564157     
   1.86644349420240        1.00059682964755        7.33426125300524     
   7.56422194545649        5.46484415017139        1.92373261183632     
   7.53281896129800        2.81345373439877        3.61022715396252     
   5.96141853425200        5.31208657098949        4.28530011829987     
   4.23156383386379        4.52136422101707        1.92423006608158     
   4.00425642122244        2.87818321284808        4.20083659965780     
   1.49155370712335        4.50929171632733        3.30851598435663     
  8.124278905765070E-002  0.416099453617525        1.76668295567396     
  6.944328147039784E-002   6.92911230426944        4.21791805672858     
   5.59185504783786       0.300247331103330        3.40313148086076     
   3.38035252240516        1.29715174041894        1.81061301777425     
   3.33742027373001        6.69706422602017        3.42469525312813     
   1.81760802588834        1.04491513105530        4.05925198774965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.559562305389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.563640256731576      -0.139432484669207      -0.344386116470223     
  0.175308214574188      -6.784272224803893E-002  5.626303155527684E-002
  7.583487654451575E-002  0.405974839938294      -0.142035997456523     
 -4.450943581885638E-002  0.279809444754026       0.694424969432839     
  0.386586179470285       0.290771909068253       0.690128042154385     
 -3.680042530802868E-002 -4.326286857880871E-002 -0.191744303378301     
  0.521437066650104      -0.676720069856910      -0.504617108771769     
 -0.620034294211937      -0.528922496375804      -0.284136190091283     
 -0.532520005167546      -0.114294579633209       0.247213879392784     
 -0.145944191164345       1.136285732391704E-002  0.451920087975330     
  1.954933495935404E-002 -0.311588565048255      -3.033690423720996E-002
 -0.288065793813553       8.307844206132284E-002 -4.264811328219782E-002
  0.412009893360500      -0.377541568142344      -0.777303808817156     
  0.679433482268763       -1.01449205796955      -8.698151513743181E-002
 -0.308389181825908       0.435758903427414       0.202557168536832     
  0.413260803205718        2.06456586126947       0.252307906019404     
  2.547726977911641E-002  0.172936517360254       0.101220566605595     
 -0.351308022395540       0.548945987329929       0.268593426049558     
  0.213195421315798      -0.326943986340139      -7.658041363915770E-002
 -0.143216176186461       9.022191979217714E-002 -0.490685425675463     
 -1.644150972278041E-002  0.171495109620692       0.121259040809987     
  0.784338767078736       0.201334661633935      -0.284192875304338     
  5.180933966394977E-002 -0.510606215684250      -0.154963910203843     
 -6.428432467300967E-002 -0.114089241003934       0.131479702059316     
 -0.516320367980334      -0.120983786536553      -0.239502701528711     
 -0.234082022250411       1.885753864971148E-002  0.166408365040551     
  0.300582463132906       0.270844091217352      -1.429114408986015E-002
 -0.294971908935653       2.634324297934789E-002 -0.371549114787945     
 -0.174175685468184       0.164046026115023       0.202305935931762     
 -0.472132382978546       0.190025309368938      -0.601100742666430     
 -0.302116011660191      -3.643054757724615E-002 -0.150492545737010     
 -0.122680541726804      -7.523106805861256E-002 -0.313230629019760     
  0.185666674775233       0.619741847095289      -9.424129135348898E-002
  0.598895769598243       2.032490192268800E-002  0.788766707684583     
 -0.135151859777832       1.067476606895768E-002  0.339977265137371     
 -0.192642917647585      -0.677563727908719      -0.417901062889149     
 -0.150358982688645       0.757541889640511       0.364111244952856     
  0.841312624771847      -0.895598044649779       7.600026259352673E-002
  3.171137874524888E-003 -0.353153594335980       0.229080842965784     
  1.088097047349826E-002 -0.455032008193729       0.229516541753593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3552059940385        1.14853750679797       -12.8322738414591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.14837980141474        1.45095528203936       -4.30489212754415     
**************************************************
     Configuration num.    720
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.287616611078920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16902398770130       0.321928851877951       0.123994821719870     
  5.223931332707619E-002   8.11220142290881       6.518935470449223E-002
 -3.654033599939565E-002 -4.177254097777359E-002   7.77390194826223     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04042761218548        3.23112769350901        5.79055901401996     
   1.95997340015742        2.82772559128495        5.73869593188736     
   6.09502731125292        7.13796583077550        5.87513284033061     
   5.59749128646023        2.48845737330592        1.82433905309808     
   1.86412036946014        6.94311025826517        5.73026786643967     
   1.39870891914182        2.57831589182057        1.87993417155492     
   5.48438333551885        6.69341593518048        1.94705627659099     
   1.54680961962290        6.59895344770464        1.83288234132047     
   7.84420482885822        5.03426560808510        7.78689033427363     
   3.75711453345828        4.74725256366867        7.72296889723436     
   7.84959865667892       0.943175794173428        7.71423470292014     
   3.73826660638632       0.704152491431203        7.65801591716421     
   7.81509085523931        5.08654345214626        3.91438171004053     
   3.63397923779244        4.80559204499505        3.84280168057629     
   7.85137991374589       0.964312090974223        3.87640340925830     
   3.65781905691394       0.545537265923272        3.73355168065479     
   8.16406432017967        4.62464746006675        5.83378426128353     
   7.52198871069512        2.83220517295676       0.309777080703976     
   5.90639457609155        5.33584983380165        7.40710076365514     
   3.27631193439394        4.98917596949620        5.80367879019329     
   4.14062676403123        2.88514448800430        7.35691151503028     
   1.52350751292298        4.36279339595057       0.289348436058318     
   7.39340568079773        1.27986100074260        5.83136123957888     
  9.543839055726622E-002   6.86109074784259        7.26769911146196     
   5.67527998104281       0.493977874718403       0.324662547964713     
   4.00496661393708       0.200295067805122        5.77673825110403     
   3.36645129122597        6.61867936181933       0.291309470618023     
   1.87515949805566        1.03550014248860        7.31879173102340     
   7.53763626910322        5.47518852808292        1.93285440833430     
   7.52922395515900        2.81775018776438        3.59356576276903     
   5.93680369269766        5.32618436726854        4.32160292529319     
   4.20489092753575        4.49992492428702        1.94127762609911     
   3.99722774772856        2.88893526215721        4.22394239432241     
   1.51081511840351        4.49476233281902        3.31147830307802     
  8.678824667027547E-002  0.413087991829682        1.78142569177036     
  7.717883042988330E-002   6.89811983080396        4.18894100366458     
   5.58274092776187       0.310915076067262        3.39993423175852     
   3.37348873264643        1.29313541992621        1.81972353511011     
   3.35939141033369        6.68864057743613        3.42251215642578     
   1.82922777667349        1.05615083991544        4.05013604585999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.574411247231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.727214058550504      -2.094569320458008E-002 -0.156840598421518     
  0.269859629581316       0.103259021558584       0.103332713294694     
  0.107005651632407       0.327584672243274      -0.164133576725306     
 -0.203041668326409       0.275632075825557       0.627465125201158     
  0.562140436267090       0.158034599193941       0.558704604777035     
  0.104496153130195       1.220191220775739E-002 -0.357817064813964     
  0.311851333811480      -0.603278375163767      -0.507308169931999     
 -0.445121504788832      -0.555604808575343      -0.257293767979614     
 -0.425250772217742      -0.294575471055552       6.607022680065815E-002
 -0.228315583356774      -0.156978668090890       0.271981591751643     
  6.457548368792475E-003  4.318508834110592E-002  0.297622237867089     
 -0.392382576931602       0.269000509414819       0.310437813596333     
  0.315590900225363      -0.174137725127870      -0.536064009325767     
  0.768497098420662       -1.28584352154328      -0.165965548274625     
 -0.115163980231207      -9.568321061790180E-002  0.143062888595409     
  0.614011845498092        1.94812176501790       0.205486134145599     
 -3.453593241213179E-002  7.436602097225074E-002  2.097320120040612E-002
 -0.382545351365699       0.272465360516260       1.375212187333554E-002
  0.319661731686114      -0.446311983253110       0.134543897565308     
 -0.209643069109454       0.240001567885660      -0.494724088920122     
  0.231739193880570       9.692151916962884E-002  6.851945069992217E-002
  0.563515153377575       0.273271662035699      -0.296378527241628     
  9.143104340442397E-002 -0.393602885259327      -0.505474394592777     
 -0.232342586514521      -6.566545350488943E-002  0.395543127924228     
 -0.275231683768279      -0.141257282450225      -0.184739969122885     
 -0.343566265203769       6.826911505364468E-002 -0.507906775322176     
  0.158028152340789       0.583680450591315       0.176048526857488     
 -0.423790778539292      -0.225820914351933      -0.255069530545374     
 -2.886366144580564E-003  7.676887054139434E-002  0.302439637198606     
 -0.552849875070773       0.286288542301686      -0.297469207888277     
  1.842202840451422E-002 -0.240243122922825      -0.392651224900938     
  2.797670054495172E-002  3.228430918725580E-002 -0.257278443526758     
  0.295072310992659       0.498068319840791      -8.076235577591000E-002
  0.233890058513197       0.123364732788461       0.791562447207371     
 -0.182245247490803      -6.307693137962388E-002  9.718647575786957E-002
 -0.218405317045712      -0.215715431355202      -0.319158854474082     
 -0.132653995645734       0.798472709445623       0.497903976608901     
  0.875972619532476      -0.944733285421879      -2.377153367665641E-002
 -0.150188840679895      -8.714486068960758E-002  0.314941311754203     
 -0.199551776854782      -0.551929856734336       0.367725019497632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7537575780732        5.05727680406147       -9.14152898044539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.10607768862637       0.437398329840284       -6.87202892580046     
**************************************************
     Configuration num.    721
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.287616611078920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16412570575991       0.329674134297808       0.142303258739612     
  5.216293866197061E-002   8.10615987294877       7.317185448818202E-002
 -3.652818752439507E-002 -4.175865296454526E-002   7.77131737833743     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03028500382303        3.23776976475675        5.79517551329622     
   1.95576609535785        2.82982937314425        5.74313978883647     
   6.09097465090122        7.14383010108439        5.89078937054386     
   5.59748725125662        2.48735629241548        1.83702393072480     
   1.85512741644090        6.94362633194167        5.74017420800605     
   1.40024218832580        2.57109975211923        1.88439122733290     
   5.48188819821954        6.68681317707220        1.96126042373231     
   1.54053364343633        6.58771825214667        1.84473977215525     
   7.83377371226876        5.04802573469760        7.80958019226610     
   3.75075162938649        4.74590396198853        7.74571673545715     
   7.85140718569014       0.943908688218421        7.72409344012226     
   3.73628517393237       0.700095370413207        7.65414035819457     
   7.81085994281179        5.07229357510899        3.91538845131260     
   3.63287092880508        4.81246178452547        3.86321711824708     
   7.83199801352928       0.979913593508326        3.89540963001877     
   3.65118355534118       0.562349772315512        3.74287999525875     
   8.16102034866072        4.64414210138155        5.85398369531561     
   7.52423593509777        2.85467947986633       0.361891228955200     
   5.90101393746786        5.34494633739142        7.39864308319687     
   3.26804506454164        4.98634151978966        5.80511672397660     
   4.11682847828955        2.89394133540284        7.36835907717214     
   1.53468022818570        4.37319645800757       0.298748521256740     
   7.38311276460347        1.27692761645806        5.85804922846282     
  0.113401229710137        6.85642330632040        7.24598834094114     
   5.65201935283358       0.492432113523880       0.330915286674261     
   4.01367297333391       0.194699623633999        5.83516963622151     
   3.36666327064589        6.60029985377629       0.296350916077208     
   1.88011981250305        1.06879769126534        7.29816819634307     
   7.50858832190755        5.48620918788199        1.94589188776200     
   7.51838538127932        2.82608219752642        3.57244341516786     
   5.91228427272115        5.33842322880406        4.35396217812695     
   4.17980680380246        4.48143498827848        1.95591803630530     
   3.99333208385120        2.90921344033335        4.24445906947639     
   1.53331918854659        4.48247671764881        3.32704024640491     
  9.046591608956983E-002  0.408270649372503        1.79769753978878     
  8.053415743808694E-002   6.86295648563588        4.15579705611391     
   5.57083679980934       0.334355909844590        3.39980613262251     
   3.37888137284547        1.27633487087150        1.82624517803131     
   3.37700899661116        6.67962114798223        3.42828616674578     
   1.83605271076978        1.06127117533516        4.04830226625850     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.516152043121     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.848036327698563       0.114181551986698       2.207949987515632E-003
  0.327502801979502       0.332074244019023       0.104896136355554     
  0.132490034727330       0.219667110556631      -0.211600195077780     
 -0.349428770294695       0.264733186128164       0.545533627194981     
  0.741781843447465       1.466599906972354E-002  0.333810645067678     
  0.283344306626441       5.809039574058432E-002 -0.488907178307630     
  5.311911395238521E-002 -0.429516264203118      -0.440677006531908     
 -0.237126772935939      -0.569805473918154      -0.177558125651903     
 -0.248724031508860      -0.477171212916193      -0.116214672302760     
 -0.318189766211629      -0.282611990517544       3.363387117751413E-002
 -2.005377595463052E-002  0.369067224304143       0.587290256112377     
 -0.484150596177833       0.440754155390460       0.748724564281721     
  0.208700837738228       2.063753581424665E-002 -0.208821690674044     
  0.806594365243091       -1.35284890099259      -0.236267489787323     
  5.875804614633520E-002 -0.556238068775276       8.973937588851474E-003
  0.763907504360644        1.68920055006835       9.912417891721445E-002
 -9.867372739276652E-002 -4.977550245157747E-002 -5.299481916911084E-002
 -0.348978141990808      -4.235558939478419E-002 -0.236009944265714     
  0.332560773220587      -0.524855025375045       0.333984257427317     
 -0.225597273542276       0.346495790280758      -0.350622950112136     
  0.429674102177760       4.865512944704302E-003  1.454558172935683E-002
  0.287939641511213       0.295610231788055      -0.246622000833890     
  0.109843339556199      -0.245260472843184      -0.733443192939547     
 -0.420039514256173      -1.500448005867652E-002  0.661568684444816     
  5.599392462279630E-002 -0.152298503180470      -0.115344450440114     
 -0.409276626550212       8.926196787249943E-002  -1.19761018289953     
  4.136355154064781E-002  0.827503513813386       0.325107192065934     
 -0.562401352241172      -0.465340051583720      -6.694909964791773E-002
  0.230537568789418      -3.334306983691117E-002  0.323204640137009     
 -0.570698665109542       0.357293284093047       1.064993649685922E-002
  0.281538338567564      -0.412723313371594      -0.606338154176988     
  0.166564783121953       0.119393929249180      -0.214357531859289     
  0.390050998070671       0.245950597829991      -7.102321958125059E-002
 -0.119616915534271       0.132077340998878       0.668066611285266     
 -0.214627376898420      -8.001156009580900E-002 -0.166404043322427     
 -0.235502313511623       0.220897983784339      -0.166560433828491     
 -5.550030388876185E-002  0.754336673941695       0.583000683124807     
  0.712675193016479      -0.857185569274854      -6.108405528899419E-002
 -0.268863869946521       0.190984059734208       0.342608551912933     
 -0.377994650392080      -0.559823358760759       0.441821859479341     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7200977766881        8.39686693087219       -4.21825927316301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.50862774999000       -1.02459530156996       -9.87446147798882     
**************************************************
     Configuration num.    722
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.294479986201727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15845029997803       0.338043188438473       0.159101366555846     
  5.208923535032999E-002   8.10032837231906       8.087339356200718E-002
 -3.651085625161920E-002 -4.173884002954521E-002   7.76763017592122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01877039302282        3.24481812296393        5.79828571790376     
   1.95181899059384        2.83328164262784        5.74612706225096     
   6.08735543592861        7.15052781339439        5.90485838254189     
   5.59610956077564        2.48632198698011        1.84917669330223     
   1.84757246169223        6.94494210083231        5.74997638780430     
   1.40200359491552        2.56529219992838        1.88757813853501     
   5.47911646242877        6.67996543300024        1.97289389055015     
   1.53346266912628        6.57646530795674        1.85514225353190     
   7.82068328779317        5.05942391205283        7.82908197225248     
   3.74210044592439        4.74597512133684        7.76696994384276     
   7.85304620347769       0.947006123026757        7.73360735171326     
   3.73071909306529       0.698610602053902        7.65250692212562     
   7.80576902173274        5.06002928019539        3.91240494097825     
   3.63399790124046        4.81297976318731        3.87999586804632     
   7.81148442612549       0.993871209214053        3.91229537622289     
   3.64779674505646       0.586084615240417        3.75123047122190     
   8.15540155532770        4.66568167354666        5.86990743341083     
   7.52332327977172        2.87496434469183       0.407195601389104     
   5.90101673545457        5.34625759809885        7.39353340169836     
   3.25490406856658        4.98997725628621        5.79923376005042     
   4.09901606380897        2.90060869716606        7.37683406270781     
   1.55036277306904        4.38951918979992       0.304561530925446     
   7.37178557825480        1.27119006094747        5.86921993733052     
  0.125361743497238        6.85250802613063        7.23393148479103     
   5.62893098350472       0.486590447548062       0.331977350003264     
   4.01702630203812       0.190649048069149        5.87352446156250     
   3.36738763355221        6.59388601065911       0.306252519306588     
   1.87702872693414        1.09859616197348        7.27490152901306     
   7.48292507698963        5.49807597660336        1.96003601630579     
   7.49842935729425        2.84112822714853        3.55240831870449     
   5.89241588788342        5.34555060714195        4.37740261647002     
   4.15992850344620        4.46625978903447        1.96744503958085     
   3.99474969796189        2.93158203750752        4.26344997798677     
   1.55518728150961        4.47054851898436        3.35256044136164     
  9.009337426976380E-002  0.402430652937509        1.80996548871442     
  7.929226564481275E-002   6.83083371351780        4.11622604104516     
   5.56010677577250       0.369073010885854        3.40631970524369     
   3.39396041998488        1.24435515080511        1.82706062939481     
   3.38971180650232        6.67330682135829        3.44190600032487     
   1.83406333570363        1.05998197859882        4.05349207938236     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.453027268530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.896595554287518       0.214515545623912       0.103998948317086     
  0.334387089200653       0.576037963992647       5.374357585042113E-002
  0.128225873894797       0.106263253535407      -0.284744607726654     
 -0.441746995001196       0.251143856005911       0.468169130878012     
  0.884948845095295      -0.101530110497304       3.877108825279200E-002
  0.439653282490983       7.836972982743572E-002 -0.560873629841290     
 -0.216746194046500      -0.173193174381375      -0.294132560067053     
 -4.036377790086292E-002 -0.551292215692581      -4.618010292604560E-002
 -2.766542965012077E-002 -0.616391161335088      -0.288928167515645     
 -0.391533600670473      -0.359826716938022      -0.216820795265502     
 -7.274926686337907E-002  0.602909327106486       0.728656630266309     
 -0.549438624733292       0.529553607161733        1.04906004181889     
  0.133826489141236       0.164024295862033       0.140636156466926     
  0.795701726416687       -1.19197264101005      -0.310456142549301     
  0.182692320156835      -0.840563384797407      -0.175220649654493     
  0.826271141757871        1.35899878606011       4.211977543334945E-002
 -0.142193582460693      -0.168592875062260      -5.651735044789800E-002
 -0.279853123299327      -0.264427163688538      -0.444685294270462     
  0.258753171561616      -0.545168422786514       0.488002703676163     
 -0.184223730581682       0.387055460099583      -9.689438582951543E-002
  0.537377981203426      -4.230596725176718E-002 -1.608084415660936E-002
  1.237691909637385E-002  0.248542138749920      -0.157590857991254     
  0.122928897612397      -0.108417571249398      -0.743345942462839     
 -0.585424457789001       1.765028246384196E-002  0.863208353559574     
  0.380475429265124      -0.140195226584788      -4.886281214840563E-002
 -0.454418432002418       0.105441995400495       -1.70479421059825     
 -1.306490389447892E-002  0.929964159613997       0.394514543532678     
 -0.629576481682791      -0.688382923948794       0.180623070091072     
  0.458418500469872      -0.157514464627492       0.261598160444756     
 -0.501327640358683       0.340980705941445       0.256348853584149     
  0.426564084915500      -0.508707312433266      -0.751618632522328     
  0.263086101933398       0.181075415682485      -0.182489919964021     
  0.439786487981118      -7.114031037447575E-002 -8.538122891149548E-002
 -0.406233529932511       7.011943313346988E-002  0.446858783552834     
 -0.213762775935634      -3.632068051679564E-002 -0.381952606725630     
 -0.229343542208327       0.542589172499474       5.651983741253449E-002
  4.554243505294929E-002  0.617554955662465       0.581024161304402     
  0.394879939201448      -0.634130930778674      -2.184847337972061E-002
 -0.342302156902407       0.367027175910650       0.306431034760254     
 -0.445613875860468      -0.489500578706600       0.420230976329425     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.33390270993914        10.5654170583519       0.599870863115753     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.115779579130599       -2.94272665725525       -12.9004916984756     
**************************************************
     Configuration num.    723
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.294479986201727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15251185962832       0.345941010548608       0.175232437433627     
  5.202072859701956E-002   8.09480629520334       8.789068899299840E-002
 -3.649320536439787E-002 -4.171866171455390E-002   7.76387497600860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00579335013160        3.25220679690667        5.80085845391931     
   1.94831690873264        2.83767403526301        5.74875780422035     
   6.08400276807073        7.15690602614629        5.91820391478851     
   5.59323807276400        2.48515308580549        1.86168830133976     
   1.84067146345985        6.94622473132167        5.75907645933565     
   1.40429157951499        2.56051372565624        1.88968271039676     
   5.47536365364661        6.67272734801175        1.98226007599292     
   1.52590841207503        6.56531227178147        1.86506039029560     
   7.80761880253905        5.06668232466804        7.84626027279394     
   3.73109368564317        4.74474105659565        7.78603120703936     
   7.85443148573891       0.953111276738354        7.74613273290484     
   3.72246774756162       0.698563656512958        7.65566444405670     
   7.80055617264442        5.04799377114085        3.90945649767614     
   3.63974521246589        4.80933792457185        3.89372078827768     
   7.79047743263629        1.00353993604546        3.92811475406919     
   3.64749833400391       0.613876040278060        3.75968967989916     
   8.14819396456905        4.68815443483635        5.88632437673048     
   7.51886601914672        2.89093537360443       0.445583947639484     
   5.90573710147745        5.33798878261794        7.39471766870315     
   3.23868190786753        5.00004429539663        5.79379310044310     
   4.08951283542825        2.90547571489157        7.38371956991219     
   1.56684787591698        4.40830919835678       0.306120118471796     
   7.35930994159346        1.26344782017664        5.86642124084152     
  0.128675198698953        6.84899119623894        7.23392386390662     
   5.61152183455282       0.477159720249933       0.329600082734541     
   4.01629733542462       0.187793897032967        5.88597517503165     
   3.36975587249291        6.60404433425989       0.321172819586571     
   1.86656603858264        1.11763121101269        7.25326421392449     
   7.46611983739547        5.50718249675682        1.97585399368148     
   7.46950565208427        2.86205543668621        3.53629797538004     
   5.87809587424212        5.34514636605040        4.38741235519086     
   4.14339658612089        4.45366989586360        1.97594101539943     
   4.00388767459248        2.95517590761054        4.27896076877542     
   1.57011958080568        4.45930244732828        3.38553874084302     
  8.632018426254939E-002  0.395664009328775        1.81535126494893     
  7.552189381471396E-002   6.80618102228888        4.07546387718953     
   5.55206357761677       0.410394038775332        3.41812715747577     
   3.41376556774127        1.20162240821293        1.82370387182168     
   3.39725441591774        6.67426915420906        3.45818488937605     
   1.82157543917784        1.05337812706751        4.06559052540243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.464617414480     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.854508165216703       0.256896203572407       0.162294092052405     
  0.299286000768183       0.791610895977907      -2.300460598599182E-002
  9.774849096937183E-002 -2.356471802506416E-002 -0.353437570126165     
 -0.465251797657479       0.248523686680868       0.396490875292036     
  0.967492282440210      -0.170681073602878      -0.232220175391681     
  0.507634334874731       8.309636167519417E-002 -0.569696899494114     
 -0.436983716367521       9.493109804775457E-002 -0.123565379891638     
  0.125449638238567      -0.490481867326548       8.048888110027264E-002
  0.180425532949969      -0.694695153839097      -0.413919250947714     
 -0.446538362970637      -0.246095420009614      -0.410820016305639     
 -0.161145482039797       0.718414185442968       0.700419564852002     
 -0.532275332004226       0.466588710405687       0.999953673276637     
  6.087118720138316E-002  0.278216595239301       0.463473934264021     
  0.714030630529198      -0.806684859007685      -0.382344719078454     
  0.263569360349843      -0.918599389269172      -0.420007775772290     
  0.777033690274874        1.00860545948337       6.763800366092536E-002
 -0.157445722808904      -0.277844899907066      -4.287217753780959E-002
 -0.172855706092122      -0.397682620593929      -0.601427942571711     
  0.109073157504776      -0.488934584190306       0.567677556169983     
 -9.012791384283352E-002  0.342188074562925       0.137002529904100     
  0.538349754369882      -7.738404131963421E-002 -3.309780202892786E-002
 -0.201493848117627       0.133536933359007      -4.500792949877103E-002
  0.134129459583775       4.886530079918752E-003 -0.535537105044868     
 -0.680550699877877       3.983484175451878E-002  0.954905691085894     
  0.599331401505307      -0.100548862266894      -1.039104177948432E-002
 -0.513683043544211       0.188219321741983       -1.82609530969218     
  3.402733581155329E-003  0.775935023941554       0.374764249277889     
 -0.607434617031112      -0.834518719451068       0.427109613900992     
  0.613381394272027      -0.256912662876635       0.140197801779916     
 -0.343191848887154       0.218211059711919       0.442768079896023     
  0.473718428693966      -0.505066926685194      -0.785365496910815     
  0.311347327567126       0.226842149406323      -0.150766891515471     
  0.417561770071883      -0.422031059585757      -9.624098043091800E-002
 -0.555148917541358      -4.055952688035241E-002  0.181865884446035     
 -0.189656088546914       6.312035276342903E-002 -0.495859574937408     
 -0.230366917147975       0.724270712516277       0.307050909117032     
  0.146231305457187       0.430037286769768       0.522675851499109     
  2.122773052588356E-002 -0.321678103856542       8.246531470814072E-002
 -0.363209898317381       0.349610426563896       0.252459913216886     
 -0.355845488188406      -0.357699930182463       0.313744407008224     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.97221598739595        11.1814969149115        4.31001277240203     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.17785486050690       -5.18519676883349       -15.3677258161226     
**************************************************
     Configuration num.    724
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.294479986201727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07762157371714       0.391501882801159       7.222342157048742E-002
  5.275493057394627E-002   8.15955088435075       2.040811404319634E-002
 -3.640437868411971E-002 -4.161711595562738E-002   7.74497723233078     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54169282886751        3.19442734395800        5.34569559872936     
   1.65928387922647        2.95485298517538        5.51550465599964     
   5.55079958835525        7.10679664100529        5.46789794337269     
   5.25146564293754        2.68504145277331        1.58089043890568     
   1.52189658761697        7.17469542639915        5.49126166311936     
   1.06911945700135        2.38715031010814        1.53902063521965     
   5.17590063094031        6.72381823663005        1.59112796317290     
   1.19771103946404        6.40960118300166        1.59153183980040     
   7.43039124099391        5.07347899290101        7.36549681405845     
   3.41867177049552        4.82125956602741        7.41035329980283     
   7.36457127467409       0.839131198809334        7.44337235730443     
   3.33168984479047       0.793420752045179        7.47141325585059     
   7.40605863632270        5.15507665995658        3.57651277036618     
   3.21290394546949        4.81577837353406        3.45847495883511     
   7.32662405968469       0.894732078083227        3.59110999768957     
   3.36525419436811       0.711386075536947        3.54642862149408     
   7.58747414509900        4.50264413982195        5.45189689659464     
   6.95530589743661        2.80826107973155       0.114691206856793     
   5.51977669743255        5.32106382917411        7.03530078426862     
   2.92640078117021        5.15685376308714        5.38998070701447     
   3.67983779883064        2.87626227724282        6.91404925717441     
   1.23025258879162        4.26459232721115        7.66390698970329     
   6.89206608127640        1.05884725515145        5.49422044970740     
   7.75816366445931        7.16572550084336        7.10014865484818     
   5.21366031401540       0.514935299748839       0.146645932206733     
   3.58700099905907       0.350528602877153        5.40688230508411     
   2.95664500233641        6.77066140728711        7.72553516160260     
   1.37341749929705        1.03182954122633        7.10984264038275     
   7.15021493850609        5.40972198237069        1.60010267397196     
   6.93329768025729        2.77673113052426        3.26251304835959     
   5.48567065005670        5.26255257890233        3.88515748066272     
   3.83588379859411        4.56650156270950        1.52097449153328     
   3.66861632880951        2.89740867515018        3.75183186808604     
   1.18138393411794        4.37753956308838        3.24024428944843     
   7.92065717339260       0.609319418994146        1.59575805818241     
   7.88011495185397        7.24216945232329        3.85248812265419     
   5.23534003417508       0.282326730024360        3.22304788369431     
   3.03302033637306        1.18173153213844        1.61315361072020     
   2.95777149918230        6.69470706145094        3.24038074285409     
   1.42904189320849        1.10087373725978        3.93626545734007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.314926506806     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.540529554977949E-002 -0.477796937907563       0.341264175041054     
 -0.329710563945446      -0.402484629260601      -0.785616422545909     
  5.877690941416257E-002  0.470768998336499      -0.101988939627280     
 -0.482403142061250      -0.692505535020120       0.411067440646159     
  0.398313339613010      -0.218336189271641      -0.342652373208976     
 -0.682291139517295       0.564374483199893       0.681519553385700     
 -0.367432217397940       0.345717550959866       0.205235072264262     
  1.589421688221144E-002  0.424588982443057      -0.165298878570780     
 -0.264670837861865      -0.838762145810209       0.151407588851505     
 -0.827835793871296       0.287237932605826       -1.47575708850653     
 -0.705036516055278        1.11293980644294       4.580725027416918E-002
 -0.317148072639797      -0.520942848968984      -0.594670227071606     
 -5.026884185559327E-002  -1.05686452203165       0.127847229139484     
   1.05673518625266      -0.425282593570144       0.448801346942599     
  0.459720881627267       0.431996370124163      -0.680968626457095     
 -0.752852177802695       0.616049046626683      -0.648962245768433     
  0.327854881397536       0.515066706132443       0.497589347811453     
  0.928563604756416      -0.302763067616980      -0.808782650024205     
 -0.141667427174790      -0.200431475092794       0.292298266613412     
  0.230280646464907      -0.345107942709631        1.04724125578125     
  0.227968912937196       0.608483371654097       0.721394311216753     
 -0.252691194997657       0.275277137552565       0.137288558786155     
 -0.157625677709322       0.261855010946932       0.465621789122094     
  1.467422563692540E-002 -0.466328585737527       3.516470439498322E-002
  0.176042709644215      -0.162569650236434      -0.499934496262617     
  8.777200824304747E-002 -6.051391581829629E-002   1.04883616041033     
  0.485670558496444      -0.728431111152217       2.161799649224682E-002
  0.608286697463525       0.119601792341692      -0.233085753744930     
  0.120127463037083       7.868236005208662E-002  3.454821206062676E-002
  0.116186162063218      -0.300588140483365      -0.167672395751755     
  0.179027151431960       0.367943336698316      -0.314891718667631     
 -0.432375516556627       0.530331086774110       0.384028608628556     
  0.113933014451257       0.618855868525817       0.363737049991840     
  0.201121211415147      -0.144900653920714      -0.626743841642450     
 -0.516580436199406       0.394584781697338       0.398030032749865     
 -0.327741312157506      -0.742023547046053       0.294206279081186     
  6.493291533414953E-003  0.337442217707178       1.375671525735319E-002
  0.441751248185527      -0.147677777321757       0.172000844424997     
  2.124804729933618E-002  0.271286406601037      -0.564658320229378     
  0.247172398584548      -0.386486420147829      -0.343719417031161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7164137169594       -3.58418427876119        9.39529244268084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  9.070905260221807E-004  -3.95223250784405       -5.68447316594780     
**************************************************
     Configuration num.    725
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.294479986201727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08308095383726       0.394903140896334       8.490944103445774E-002
  5.268954370515221E-002   8.15684847165744       3.067116494643529E-002
 -3.641827577533854E-002 -4.163300296915543E-002   7.74793381774637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54062019985709        3.19509065849933        5.35599658777868     
   1.65369126501464        2.95106730828995        5.53277511700056     
   5.55054515533831        7.10773288138179        5.47712236081539     
   5.25582260370608        2.69022107646905        1.59542029451323     
   1.52332960694231        7.17214201516176        5.49752509991081     
   1.06563974544052        2.38999935911087        1.54000771162829     
   5.17849550770039        6.72201025223094        1.61086086406172     
   1.20080087088871        6.41064432851127        1.59855084910573     
   7.44478991094029        5.07131456371143        7.37645652882599     
   3.41946173097149        4.83600889784521        7.41832511817114     
   7.35998720472051       0.840158308530942        7.46739048480423     
   3.33145757577969       0.799810661321244        7.46963660856447     
   7.40874846947327        5.17267799217561        3.59524394336648     
   3.20882131727092        4.80518457914748        3.47296994841805     
   7.32480268163827       0.889084663852635        3.60004445240176     
   3.36522070043988       0.727711044896113        3.55275350105185     
   7.61778806706673        4.49707104586281        5.46713022069681     
   6.94272271330493        2.81422642925813       0.144501821688715     
   5.56602118272614        5.33330406989050        7.05841126202624     
   2.91712214940035        5.13096374557538        5.41996835609366     
   3.67911232669496        2.88886658384207        6.93915647105180     
   1.22932023941136        4.23817363521714        7.68362916035177     
   6.88653934499287        1.06642665558705        5.51939462154408     
   7.76536002167286        7.13734284927807        7.11931386424010     
   5.21178976076063       0.527102040247093       0.139394720772847     
   3.57014923618913       0.346291140538277        5.45408263215207     
   2.97190927200973        6.75814416752589        7.74102870795704     
   1.38774015409372        1.02735452989561        7.11009189082811     
   7.15272324944052        5.40077575564124        1.58892835885790     
   6.93949090614942        2.75282683495602        3.27006992162012     
   5.50411042681925        5.23983084809147        3.90013084682770     
   3.82709065271338        4.58551570689548        1.54945902224161     
   3.69006322931777        2.90947110030113        3.73063212047845     
   1.17757081509488        4.35320578107381        3.23121925257227     
   7.92943586044465       0.596749623191938        1.60117910366122     
   7.88524992742853        7.23651846643524        3.87231146610885     
   5.25205591525093       0.269395478374894        3.22835014311654     
   3.02770207324600        1.17502882438565        1.61987171726483     
   2.95747089797443        6.70989361559831        3.25966646359007     
   1.43551707633088        1.08179499965905        3.94955739304971     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.357073164232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.201978065993534      -0.441805379973159       0.453225677370729     
 -0.282304648736463      -0.445383253950964      -0.761578272116027     
  6.768575493658116E-002  0.488139760967739       0.113195595936960     
 -0.707885042841443      -0.606732703736797       0.349093777185763     
  0.342284320578490      -0.235742024486437      -0.224049093320628     
 -0.673785722868690       0.539916415959561       0.682492655809942     
 -0.358483417862442       0.330351642612173      -3.720045603127251E-003
  8.336815548894150E-002  0.290006317356663      -0.218038717766499     
 -0.155948824399722      -0.843669552331849       0.245246520352305     
 -0.743814805448853       3.920019224849738E-002  -1.19196769600923     
 -0.643938761274293       0.825994765702409      -0.113533966366292     
 -0.246306213662008      -0.518980920081974      -0.395760300227718     
  0.236868249426389       -1.28050258215974      -6.795801975135226E-003
  0.979347898741788      -6.823321442041097E-002  0.356184017241587     
  0.490463683743799       0.434359216722924      -0.595281015512418     
 -0.652211938612257       0.345693612340351      -0.402986281301710     
  0.129135295543203       0.486020539807298       0.421845914136881     
   1.14500146657910      -0.387930666038341      -0.973633754105518     
 -0.609889748778199      -0.225290720581974       0.106215013600238     
  0.298422192615018      -0.216162051499244       0.750435707267194     
  0.298783221847934       0.600696687350803       0.614789766992254     
 -0.226806138222295       0.340157420032332       6.787220083052731E-002
 -0.105914905958896       0.193996175409511       0.297762097427479     
  4.858965774192475E-002  2.532339978576032E-002  3.364822163405723E-002
  0.229368772737324      -0.259345770084555      -0.378356450289266     
  0.257512726046995       4.154251764180437E-002  0.443992646392950     
  0.408608245447389      -0.659629297135386       1.132851963105596E-002
  0.387210470668175       0.137954456960459      -0.192433388148554     
  0.121612906511667       0.140405414837408       0.461818204719571     
  0.104118354803905      -0.194511489563131      -0.102342035193358     
  3.967106763181456E-002  0.516717924836967      -0.249924590683082     
 -0.353668893979115       0.482928436872493       0.162909332679309     
  4.802105279468843E-002  0.374800805375475       0.592073445031340     
  0.182963097612724       1.078603285781776E-002 -0.548735135812006     
 -0.556146758073094       0.462665723665873       0.453178298036007     
 -0.347900551950392      -0.755067836225835       0.295811255960692     
 -0.184224540469633       0.463604948288903       0.147624604896689     
  0.466786025338513      -0.144524805001504       0.131404200753224     
  5.049017265217587E-002 -1.684175257455095E-002 -0.437105944173556     
  0.233431980074081      -0.263804127499721      -0.381409649928536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7562261816024       -3.37182360721993        6.32962925683850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -8.088377524824908E-002  -5.55276445219971       -6.53208105659489     
**************************************************
     Configuration num.    726
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.294479986201727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08932479444612       0.397771353603048       9.726143516624372E-002
  5.263033225631798E-002   8.15451393670399       4.012131763669786E-002
 -3.642876831688768E-002 -4.164499793607999E-002   7.75016609030088     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54092919107130        3.19468202003012        5.36666347766163     
   1.64789523941876        2.94668744950667        5.54809942799442     
   5.55104655279185        7.10947844725812        5.48584187367817     
   5.26044393164467        2.69479090668526        1.60970448862191     
   1.52567715439576        7.16998006600547        5.50215246891759     
   1.06104313756232        2.39377231990759        1.54208991136846     
   5.18153589557594        6.72084459466179        1.62902390739168     
   1.20361219311236        6.41203881734418        1.60481116228326     
   7.45943917790340        5.06493966643583        7.38730118658253     
   3.41847506298847        4.85159520958415        7.42054777129130     
   7.35391710367187       0.843649232961671        7.49107967527235     
   3.33006653342823       0.803831494722318        7.46521975276999     
   7.41372536163441        5.18445828824296        3.61275701941121     
   3.20969931340474        4.79416185314948        3.48768998047621     
   7.32606982835535       0.884008660583388        3.60587258786626     
   3.36220677905858       0.746728038805905        3.55605049782823     
   7.65049907196816        4.49755928628881        5.48963408989985     
   6.94902899064107        2.81547549576013       0.157937423336502     
   5.60561351488383        5.34240613958310        7.08378747477209     
   2.91233033163255        5.10311022673089        5.45872831922291     
   3.68230578760769        2.91131655417842        6.97226957146917     
   1.22366591267336        4.21865891047134        7.70210961002134     
   6.87762405689444        1.07796755676498        5.54826370862525     
   7.77545377168646        7.11040565632578        7.13758075193797     
   5.21268561261294       0.535228081673036       0.127102349744220     
   3.55713343943943       0.344217168112326        5.50679142243431     
   2.99312220405203        6.73652294785062        7.75273630991027     
   1.41093247182809        1.02543146243717        7.10873227430340     
   7.15942112443777        5.39225841885936        1.58503210698440     
   6.94828980001458        2.72777944304732        3.27114779055703     
   5.52147252097533        5.22383590128014        3.91043552815196     
   3.81291423433779        4.60911406402002        1.57954714625568     
   3.71384681175246        2.92913167826781        3.71670692368420     
   1.17767599615911        4.32737588158403        3.21133697755237     
   7.92986179540945       0.590325569156565        1.61236151822804     
   7.88670831873383        7.22083050557980        3.89618212850324     
   5.26699138336386       0.264860750443507        3.23422717039014     
   3.02933497566503        1.16654830019611        1.62659337161714     
   2.95886189617582        6.72600736202798        3.26811940660787     
   1.44585111746785        1.05861647691240        3.95739869434416     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.404695435805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.303632693024912      -0.398644510771013       0.604116457865836     
 -0.217779881124163      -0.468000368282771      -0.666568524240750     
  0.101542676903188       0.494406458579679       0.345619523733204     
 -0.840848889378133      -0.489453016401858       0.145797647777375     
  0.286431083985663      -0.285758195589762      -8.249455368472819E-002
 -0.614953562030554       0.499973124893020       0.622126482742661     
 -0.347296987195358       0.313269794653049      -0.191563636324688     
  0.148399342353770       0.167853985187551      -0.293607497225836     
 -7.185270905768612E-002 -0.788781361295107       0.391482465084852     
 -0.615327801473949      -0.263282409394715      -0.788724498864281     
 -0.567524808940839       0.533282747286996      -0.278907449875865     
 -6.545969897837375E-002 -0.487502245373207      -0.103815538043608     
  0.509828072717662       -1.45845243228373      -0.117144206204301     
  0.848856505403022       0.359747149060146       0.275709387120330     
  0.490696513977238       0.289951847207514      -0.438561539571359     
 -0.473198566420926       3.176459350909886E-002 -0.184721239785812     
 -7.313820967048894E-002  0.419487509948909       0.188899022240383     
   1.14596108726326      -0.404306409802250      -0.943662456821473     
  -1.01307213292287      -0.234906713996893      -9.743454049415556E-002
  0.317011717593536      -4.019453750580564E-002  0.274004261801288     
  0.353662679448523       0.495992872609353       0.456793544229447     
 -0.133216434294165       0.354140896286124      -6.185823069817265E-004
 -1.103033278035559E-002  0.107048728362581       1.469281211768532E-002
  9.511302227279260E-002  0.480236595619234       3.407798739534695E-002
  0.260444421649063      -0.311514994668632      -0.228555385903974     
  0.403059867981817       0.118434680058868      -0.236900050674973     
  0.257877110230381      -0.440993684799659       1.725352026197094E-002
  6.909732179737389E-002  0.130531922194874      -0.146024624569958     
  8.571848102833188E-002  0.181028617828810       0.791129639452235     
  8.790378526145917E-002 -1.945078160016969E-002 -1.307041012029614E-002
 -7.397043823091748E-002  0.596661660020108      -0.162612164287102     
 -0.215478994111403       0.353447918079505      -6.802056051090101E-002
 -6.340134234703069E-003  3.192735808953626E-002  0.771956335849441     
  0.135382975146885       0.161424668392588      -0.369743282848430     
 -0.530130507640137       0.467513889987971       0.483710566679048     
 -0.355367464505749      -0.589206483264675       0.277235779709775     
 -0.352294548254384       0.575119407612687       0.255889539476429     
  0.439744647126863      -8.689562156440445E-002  8.354841199090658E-002
  7.436709941976823E-002 -0.285467738514553      -0.226568695775027     
  0.158659476237473      -9.512113814108648E-002 -0.386735900549679     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.4959147986006       -2.24578049329408        3.74962601947805     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.527602800332327       -6.46114091584642       -6.69876343405227     
**************************************************
     Configuration num.    727
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.345197046661099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09586346728186       0.399694346026545       0.108556237819330     
  5.257594887374446E-002   8.15204424395487       4.834900840374017E-002
 -3.644271854661426E-002 -4.166094569701100E-002   7.75313398085463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54173779933778        3.19258258739725        5.37781409706103     
   1.64177105538043        2.94100893586339        5.56307207872262     
   5.55161859766009        7.11160277574668        5.49407987457155     
   5.26427714256880        2.69758607958035        1.62269057240659     
   1.52836109209609        7.16720358306923        5.50564571589262     
   1.05585971832540        2.39879579788694        1.54496583379797     
   5.18392609959854        6.72008079409251        1.64481526002445     
   1.20568478863225        6.41353054062145        1.60990313564045     
   7.47542907214391        5.05363758307574        7.39791489489170     
   3.41564275166932        4.86603366555912        7.41941356045664     
   7.34558800061394       0.848260725279699        7.51140323651789     
   3.32904318803433       0.804477900735232        7.46264581813016     
   7.42065971484054        5.18843516153152        3.62792661837138     
   3.21239909048734        4.78485344566253        3.50339178447624     
   7.33072894584239       0.878460289410384        3.60870464744473     
   3.35678510925620       0.765881566636373        3.55750481106281     
   7.68350022812249        4.49934863149592        5.51556922879577     
   6.97352435400948        2.80649115452449       0.156509807753595     
   5.62989644501870        5.34795513240194        7.10781734311174     
   2.91226210244661        5.07248596394624        5.50145019332353     
   3.69039466480086        2.93784167640220        7.01433506846722     
   1.21719761304692        4.20465508105522        7.72122902738792     
   6.86938608883771        1.09006260158010        5.57816459621938     
   7.78779793046186        7.09129106264267        7.15484647017346     
   5.21604573392490       0.538434059540615       0.111545169022333     
   3.55025533426459       0.342132419720397        5.55954045831787     
   3.01969184916658        6.70560839442578        7.76419643620107     
   1.43743069895291        1.02403462439901        7.10538003846977     
   7.16966337456337        5.38424641958487        1.58949099437731     
   6.95817213805994        2.70390994871604        3.26882540606997     
   5.53574196096885        5.21493171500993        3.91763537212629     
   3.79414016369969        4.63716520142509        1.60891647473398     
   3.73888601924304        2.94983802033636        3.71432074732321     
   1.18414053827830        4.30515946018265        3.18443918910059     
   7.92393317582265       0.589986984035645        1.62955651575420     
   7.88283294557465        7.19563914181682        3.92126265591053     
   5.27825928222442       0.266015921777378        3.24206999825882     
   3.03937184486294        1.15609924160149        1.63321292170687     
   2.96006553353091        6.73564142612280        3.27303372029658     
   1.45942966357700        1.03264753070960        3.95797446414890     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.405179979207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369495566913383      -0.345463667935171       0.770775915385698     
 -0.115532395224355      -0.492897156097328      -0.546593734320311     
  0.156860635580120       0.475857823831176       0.555528256790807     
 -0.886420898404962      -0.348515290209601      -0.137226607338648     
  0.228070348976224      -0.354151614492442       6.016339695894764E-002
 -0.518589570766946       0.415862387534274       0.523724011033199     
 -0.331712894406505       0.280851096535347      -0.336102486930083     
  0.202758261877665       6.402446948238448E-002 -0.363168029671946     
 -0.153751484177754      -0.637232896251691       0.577095225732002     
 -0.399840511811717      -0.669326483450134      -0.288891893131901     
 -0.455393413294570       0.255554326014963      -0.372074245426929     
  0.172245797280654      -0.422905083732715       0.236806262221520     
  0.711467301623668       -1.58257112355994      -0.210994517833812     
  0.727515283723682       0.746359194699432       0.196525171794356     
  0.452953586096424       6.202257121391485E-002 -0.252284220466637     
 -0.214883964060217      -0.279737524143383      -2.961316090637501E-002
 -0.250481321626411       0.342231293283812      -0.105844294977610     
  0.947073540586328      -0.310646181966007      -0.743985395475735     
  -1.16507146598752      -0.264755642345404      -0.254597175777874     
  0.258941598349096       0.168421185836354      -0.307118600640051     
  0.385504433882843       0.297708066619353       0.264571679809145     
 -2.356149417816954E-002  0.340364553457342      -8.102466780552019E-002
  9.356381713587647E-002  2.524917970502149E-002 -0.329733131496611     
  0.145632989096990       0.778717870065374       3.957082936502430E-002
  0.286653856835901      -0.324665302091369      -5.988087113912491E-002
  0.495657659324054       0.152878943464894      -0.916624805544885     
  2.610468025092594E-002 -1.059991694660278E-003  3.256310962871788E-002
 -0.275326166682614       0.114559569536936      -8.464033221412171E-002
  2.912121062088821E-002  0.186567613324308       0.957251377119289     
  7.427972205307265E-002  0.195785412295605       7.013495900019967E-002
 -0.126244685874259       0.604258180136042      -7.093922792479125E-002
 -3.331042305859098E-002  0.142903011712809      -0.253894279048433     
 -4.502704672828781E-002 -0.338922494033377       0.860299868145207     
  3.271416782835491E-002  0.280117990584496      -0.123253380397032     
 -0.453951053190454       0.411616205810794       0.455406916684922     
 -0.325423108594929      -0.285257480740801       0.252612842759196     
 -0.482124876593739       0.661285750332190       0.323707089651149     
  0.351447441435611       1.339363817812226E-002  3.937622126777632E-002
  8.141219619111587E-002 -0.441228618993347      -1.723838292988896E-005
  1.802039870516285E-002  9.910330490084407E-002 -0.342280939688233     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.3091277320610       0.425739131383367        2.05128459531638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.40248405107953       -6.67628091620153       -6.38120286978691     
**************************************************
     Configuration num.    728
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.345197046661099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10395275734314       0.400564948736299       0.120507794892731     
  5.252530410934205E-002   8.14984645413982       5.615285522783381E-002
 -3.646057384341410E-002 -4.168135769096046E-002   7.75693266860030     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54437785827898        3.18909543752388        5.39078951347774     
   1.63559795576757        2.93422522090117        5.57831519855135     
   5.55317043284107        7.11420524890990        5.50418446128235     
   5.26766467863192        2.69928153272906        1.63567213958116     
   1.53034286958429        7.16391880096298        5.50951087952636     
   1.04925844718083        2.40413287861701        1.54867352881120     
   5.18644630302991        6.72011079737359        1.66019626582718     
   1.20777530466858        6.41486859397302        1.61441694782191     
   7.49143463399253        5.03894172579002        7.41298619943013     
   3.41109990887742        4.87823507181403        7.41727349171250     
   7.33722697242988       0.852897998862787        7.52843475037053     
   3.32949686726609       0.800949860560136        7.46184069105011     
   7.43232474210095        5.18481953047724        3.64258773407745     
   3.21773387019416        4.77750542440207        3.51966425294216     
   7.33989319529137       0.872411854862597        3.61044657988185     
   3.35124115643663       0.783423370190991        3.55809070989789     
   7.71217111289624        4.50359322782964        5.54114444147101     
   7.01257635293236        2.79265824133247       0.146227773028681     
   5.63774251088321        5.34847804277538        7.12868861679209     
   2.91732084980359        5.04218368788800        5.53985329955746     
   3.70459364854086        2.96719709398061        7.06319177720455     
   1.21096251153608        4.19390226558097        7.74139956481891     
   6.86410085371746        1.10283468511464        5.60812344569939     
   7.80105502218537        7.08058244389950        7.17580426734042     
   5.22218434931476       0.533884117798754       9.515576753468435E-002
   3.55196521012917       0.342782874630793        5.60288496116354     
   3.04899166485902        6.67354194843289        7.77720539396286     
   1.46261689067590        1.02356084242207        7.10120331796809     
   7.18222873655986        5.37566446526310        1.60451341201006     
   6.97054797628611        2.68387559085827        3.26804197085243     
   5.54675487140903        5.21418371546349        3.92575518517415     
   3.77606338596401        4.66735142715037        1.63235669346687     
   3.76460269763044        2.96400082386860        3.72515108336179     
   1.19297708949263        4.28825808452076        3.15590800050548     
   7.91391456754547       0.596735005648934        1.65358057298695     
   7.87722442406221        7.16481161534278        3.95013180963112     
   5.28439106775083       0.274864815229248        3.25445091197299     
   3.05550409068607        1.14414684795947        1.63860349089582     
   2.96362486082163        6.73844086623237        3.27686018246347     
   1.47280462898666        1.00812278098799        3.95566316139822     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.340684905321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.399044670820004      -0.275564412073407       0.923133764265473     
 -1.429763715990193E-002 -0.503599919965329      -0.435994355685818     
  0.228033233741523       0.429167401873431       0.713569136602408     
 -0.869167566274916      -0.222594531579731      -0.413107411611099     
  0.183169944984411      -0.409646847864534       0.174501448452628     
 -0.395451860117220       0.300374981161933       0.416431303521885     
 -0.314436572540263       0.242821684001095      -0.418671041975025     
  0.235095635113317      -6.866763258710822E-003 -0.404174586215384     
 -0.412552234871969      -0.421270974450887       0.718248050424837     
 -9.022366074490287E-002  -1.15195909645388       0.235932557821923     
 -0.316667402670325      -9.236688480100137E-003 -0.378685363487446     
  0.426262304257148      -0.328292907660080       0.589149265396020     
  0.735518854172296       -1.64718986338170      -0.276523935487287     
  0.637656656850658        1.03139938172802       0.106469145494926     
  0.367730784104354      -0.165548977800823      -4.460958886419846E-002
  7.912334040638319E-002 -0.539228662734273       6.818780001606539E-002
 -0.345516988114929       0.255821682069351      -0.348176682111053     
  0.628968233053911      -0.131111710429043      -0.456499809938526     
  -1.02713495068949      -0.306406606832481      -0.319341846859814     
  0.120979800328832       0.377335763234309      -0.897233784548568     
  0.386259929451886      -2.778915918215187E-003  6.117975894570641E-002
  7.512813132719728E-002  0.336836863075478      -0.175090002660942     
  0.197547962238975      -6.063814236324735E-002 -0.661988074042870     
  0.197762738492864       0.925528674086221       4.610774197128100E-002
  0.298963017917320      -0.290282973832807       0.102087429689232     
  0.506350122822946       0.136305251019442       -1.48451053163679     
 -0.269327405284532       0.622363042490183       4.655788574852102E-002
 -0.583513513976539       8.821090038376295E-002 -2.350337811855700E-002
 -2.944128310768693E-002  0.173766424293181       0.962420898678545     
  5.599809008104194E-002  0.411505437325863       0.121268155232157     
 -9.859565403294154E-002  0.547007028873443      -7.981748880635235E-003
  0.141169735361292      -0.113107906410287      -0.307112798093663     
 -8.845433553913264E-002 -0.614691699463086       0.826950027308034     
 -5.201636849999320E-002  0.361767321416728       0.135729981143949     
 -0.336378316774992       0.280220691723048       0.342825628610712     
 -0.257019211254949       0.103993300270871       0.210943399606408     
 -0.547485111510898       0.689748973940691       0.325117227123478     
  0.228571157359993       0.130808922353052       4.303438429837252E-004
  5.603908057773434E-002 -0.501642604997861       0.198373456739370     
 -0.159433504295156       0.272438501672517      -0.272013774142128     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.6813448592009        3.95355838135248        1.24702705825229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.43401569518397       -6.27050077627593       -6.03805290472973     
**************************************************
     Configuration num.    729
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.345197046661099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11260343380979       0.401030400467259       0.133972879920458     
  5.247317870432770E-002   8.14763224080769       6.425125570583765E-002
 -3.647966045811766E-002 -4.170317731502993E-002   7.76099331739242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54859927411240        3.18436559442587        5.40588069443278     
   1.62896433283370        2.92593874121273        5.59358004769261     
   5.55530950074679        7.11614464761735        5.51738466266956     
   5.27024567133288        2.70059988737025        1.65011236822674     
   1.53258757805984        7.15931227368909        5.51496298181103     
   1.04156876868041        2.41008168170123        1.55313351496737     
   5.18890700200593        6.71930790686604        1.67653995168909     
   1.21088221525775        6.41584852304278        1.61901831956670     
   7.50505153187976        5.02340034972504        7.43240229782722     
   3.40554414063538        4.88554083666148        7.41659229155279     
   7.32832824966001       0.856707065099681        7.54448712429268     
   3.33167596471756       0.795618006837994        7.46354950418921     
   7.44686158834458        5.17559758794175        3.65642478001822     
   3.22645155796890        4.77426194200447        3.53743074512540     
   7.35232615756068       0.864550346347121        3.61359991145910     
   3.34762633089446       0.797647330116545        3.55898941062914     
   7.73458186386746        4.50737586420906        5.56311108648410     
   7.02588218935333        2.73743435333265        7.89395242684577     
   5.62609531960879        5.34078454486817        7.14403144741510     
   2.92548948657314        5.01761135738771        5.56594327055024     
   3.72412267518615        2.99635418884099        7.11390623986872     
   1.20721109409299        4.18900017418784        7.76126230136886     
   6.86083874463743        1.11305449542856        5.63299275413483     
   7.81529806673503        7.08281726892292        7.19981231223760     
   5.19522481875953       0.483715875938220        7.84112785850348     
   3.56345568056990       0.347124776208287        5.62970792044553     
   3.07443101480277        6.64963039609065        7.79221422669939     
   1.47906510514009        1.02400352921549        7.09626434654708     
   7.19450497846011        5.36931421474367        1.63184320105656     
   6.98419339565689        2.67330438138536        3.26944748648581     
   5.55417864824890        5.22085769052983        3.93723007972910     
   3.76065154066315        4.69362216081030        1.64961675645817     
   3.79239337613415        2.96815396337691        3.75115320060678     
   1.20273217816100        4.27707986781972        3.13063747407193     
   7.90075509966688       0.608198707448855        1.68350229159300     
   7.86803866034400        7.13437000600597        3.98634386459006     
   5.28015963690690       0.291681964944357        3.27261673992171     
   3.07625161300526        1.13511522396392        1.64417865496554     
   2.96819831962803        6.73603937178892        3.28320446665137     
   1.48247400115545       0.989096952712025        3.95151665777351     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.280385747516     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.414711125486839      -0.206664919297016        1.02531897691666     
  7.626444766546403E-002 -0.500185762828948      -0.392673110358610     
  0.301838134059678       0.379117537427405       0.788716696488513     
 -0.811133519098420      -0.135595212471833      -0.608915872798065     
  0.149720987075124      -0.422398785179416       0.240039149316263     
 -0.269936480069709       0.153001258730816       0.340819906194397     
 -0.305808259008873       0.237551396148074      -0.429298917603227     
  0.243776079685824      -3.568950576060211E-002 -0.412172250804281     
 -0.773469037951883      -0.175844326928920       0.782340527711247     
  0.231260894092430       -1.53003245744145       0.697666629038103     
 -0.136622284868915      -0.242808297586300      -0.365292165782996     
  0.619939361418576      -0.244484817928181       0.844795877489457     
  0.618116373582018       -1.67164517189700      -0.279090846888110     
  0.589931358264076        1.12549443998185       2.511565575162179E-002
  0.217018419932034      -0.233291383455555       0.173931353468241     
  0.336498364436183      -0.703972297694819       0.154814579746070     
 -0.368994261543167       0.191940807279057      -0.463298730880983     
  0.267196389635998       0.106789237657308      -0.159552981961520     
 -0.618283454495578      -0.340050825914647      -0.271210941811780     
 -5.111260463533442E-002  0.524322068173850       -1.33346610257661     
  0.345641092862170      -0.373555377677693      -0.119136282634046     
  0.132687816619151       0.359096128368592      -0.282274830887127     
  0.293930052663902      -0.128681588263416      -0.901249159544072     
  0.213649017036806       0.871297910734591       7.721766177901215E-002
  0.273587047364092      -0.229566314064816       0.244029285741693     
  0.403725445538950       0.117419866240734       -1.80151509030144     
 -0.544441081673637        1.22734611780164       4.592518059334551E-002
 -0.722613499798144       4.660563396367077E-002  4.529861989630680E-002
 -7.961661565813780E-002  0.150658697613936       0.784453746183141     
  4.703605811827293E-002  0.528849188410195       0.152671401806791     
 -1.797008052245718E-002  0.447748689317035       5.911179066785131E-003
  0.273869667966218      -0.347758848253151      -0.234782040842144     
 -0.179467890256289      -0.695270161128143       0.668065356998324     
 -0.107215867828275       0.413016373971536       0.356592472978552     
 -0.201724012043319       9.324539514592567E-002  0.157582703966655     
 -0.147632555733779       0.474911799021838       0.141682680723464     
 -0.508415003114215       0.638445111724615       0.237850904940460     
  9.175228589895824E-002  0.238361466132874      -6.388826885684606E-002
  7.479438607800621E-003 -0.495572116478430       0.331579694926145     
 -0.315785825369021       0.393004451205960      -0.188407082108849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.01510720439014        6.38391831870104      -7.802106572031758E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.27881412535920       -5.54522830616576       -6.13858185951956     
**************************************************
     Configuration num.    730
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.345197046661099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12164167868015       0.400312486942683       0.148700663685059     
  5.241646483890507E-002   8.14494391462972       7.267492943041040E-002
 -3.649527869109084E-002 -4.172103192032889E-002   7.76431607314728     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55389301676608        3.17795753887719        5.42298785169513     
   1.62267551660663        2.91557206378178        5.60776998204824     
   5.55822262861857        7.11788412442774        5.53248380596270     
   5.27209244013197        2.70153493052119        1.66429532061795     
   1.53543001717323        7.15217684161589        5.52094956347476     
   1.03449393092635        2.41697873918601        1.55855041203496     
   5.19117803534483        6.71735095752658        1.69314592101138     
   1.21414209191874        6.41648184591587        1.62264118487513     
   7.51541195403145        5.00668586766978        7.45491837560292     
   3.40064470996544        4.88606385599347        7.41903155030443     
   7.31929036324761       0.858181482083621        7.55876223247006     
   3.33617737237521       0.789080434503894        7.46776937141840     
   7.46489570421790        5.15848862225801        3.66933742370716     
   3.23847563622381        4.77607162280593        3.55483924659163     
   7.36638470726179       0.853725273404291        3.61834391710146     
   3.34551476880585       0.808224498186584        3.56212288618364     
   7.75126072747417        4.51201002173778        5.58081707649294     
   7.07982054281896        2.72215052978416        7.88410077719587     
   5.60028119195156        5.32674060273527        7.15516683536588     
   2.93376134923285        5.00127223521463        5.57335847915467     
   3.74857343306018        3.01568291929684        7.16263024951182     
   1.20831399727488        4.18881995057371        7.77957593076696     
   6.86108924635802        1.11844993126742        5.64614270034474     
   7.83279364132265        7.09721909743251        7.22722353269275     
   5.20975171017282       0.470961087096578        7.83297455089724     
   3.58321473483836       0.354186669143366        5.63202354656776     
   3.09143573490631        6.64538139252405        7.80904508587964     
   1.48426712006574        1.02593523190252        7.09117928850213     
   7.20428397386516        5.36535636979959        1.66703215962672     
   6.99957691299893        2.67232679760212        3.27174712082976     
   5.55819190537342        5.22998548164810        3.94905169762500     
   3.74903211819723        4.71375984724170        1.66240000265308     
   3.82061297572706        2.96085481054027        3.78812321404530     
   1.21152735233157        4.27203317148385        3.11358279851493     
   7.88675934658641       0.620555206972655        1.71557705342914     
   7.85789953827668        7.10810500798152        4.02706028613778     
   5.26802507352444       0.318182818692510        3.29275896461685     
   3.09779368918587        1.13012212272877        1.64544641431450     
   2.97255048492689        6.72545763256519        3.29395615373378     
   1.48568668481200       0.977280697438079        3.94515933787443     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.325839530669     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437074232561003      -0.154468714678710        1.03296527164335     
  0.127024046064063      -0.476534566454674      -0.426345441491632     
  0.380314462508794       0.312607833340866       0.765958728857271     
 -0.734768491920567      -0.100484071157866      -0.655515554208477     
  0.117959656028421      -0.382220454108845       0.257826288825041     
 -0.165211310806602      -2.329141536245068E-002  0.310824548898884     
 -0.304730784306373       0.265969378099042      -0.362694075293564     
  0.236424333008213      -2.651817926433271E-002 -0.377403264168143     
  -1.07928777634052       7.157566231983620E-002  0.768056704131978     
  0.437070592214859       -1.51359740978459       0.966240550565425     
  8.079208421093477E-002 -0.424283900118354      -0.374256546657794     
  0.695302282335089      -0.234353223958310       0.826259177209701     
  0.364580871684454       -1.59480035283171      -0.214624579879963     
  0.584141156698015       0.987184917185831      -1.546182454960100E-002
  2.813519598245329E-002 -9.690007417213048E-002  0.389263353360529     
  0.525576733289717      -0.778072150116190       0.202782621209273     
 -0.340273163042017       0.139722537781056      -0.429332789387039     
 -8.264385257973687E-002  0.412890331188021       8.791136063124734E-002
 -0.107117977869421      -0.351590379388226      -0.150856916564742     
 -0.177848601356075       0.567289963773208       -1.39151820558734     
  0.257662009277170      -0.653093782200088      -0.267695834231264     
  0.136537223379567       0.413556261709820      -0.398624744825432     
  0.366677138275306      -0.172937475504411      -0.987908566102537     
  0.181097749199243       0.628749835316551       0.118654479619256     
  0.181033567843802      -0.148657765626000       0.332444845233686     
  0.190453707842391       0.149560962234343       -1.71010527493738     
 -0.701695555835270        1.41049761571818      -2.539341210971357E-002
 -0.623726611660820      -1.109714253335928E-002  0.111779542595883     
 -9.758694093201627E-002  0.114742629903035       0.465923515522079     
  4.921218177537954E-002  0.530438853406655       0.175194627282365     
  0.100379691094852       0.337780775647613      -4.399010298706060E-003
  0.359271471262829      -0.528714237134960      -0.141835112248300     
 -0.332802095807902      -0.555675684009534       0.414196611742223     
 -0.114612929006845       0.420668472145338       0.492190281790874     
 -6.791931163234606E-002 -0.110424622915401      -7.167490189315076E-002
 -3.428570353110921E-002  0.732749633196951       4.968492000915044E-002
 -0.384804216412019       0.492416421241145       8.112216612584618E-002
 -3.178726663177445E-002  0.317771070680906      -8.646329898243831E-002
 -4.735728372715409E-002 -0.398702041620911       0.373424639787198     
 -0.406195091248423       0.449523393497467      -0.104100628588321     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.247655758696809        6.02660394108554       -2.58015572225132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.41417358895735       -4.96465866165962       -6.94861247120724     
**************************************************
     Configuration num.    731
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.345197046661099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13052055491763       0.398135196995714       0.162536898728300     
  5.235441489788959E-002   8.14221156177874       8.218119298615809E-002
 -3.650519840862894E-002 -4.173237204066648E-002   7.76642647824832     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.56060995367414        3.16993345214901        5.44072484445464     
   1.61609379792210        2.90394441587440        5.62068849006546     
   5.56232096930289        7.11923389517801        5.54828647784997     
   5.27300758891199        2.70150307081524        1.67553226965599     
   1.53780987676677        7.14351297661055        5.52724530123262     
   1.02794169821066        2.42370265667790        1.56414005905524     
   5.19251917687038        6.71427886437835        1.70915493747351     
   1.21781574946327        6.41706295555178        1.62550670312745     
   7.51969991863991        4.98885157245375        7.47957392780113     
   3.39791604706529        4.87975497218777        7.42447333349885     
   7.30951088062229       0.856555728337722        7.56930752062110     
   3.34446237780305       0.781303329560463        7.47422451453995     
   7.48435546604916        5.13421521786419        3.68004521144509     
   3.25344405078238        4.78157614325287        3.57285462769956     
   7.37995749583814       0.840829681907539        3.62248722630785     
   3.34472664486757       0.814686704073959        3.56637673407913     
   7.76271096088786        4.51800551497421        5.59359443380351     
   7.13217335395717        2.71246687287113        7.87487680508346     
   5.57267168232687        5.30760947578744        7.16555791818221     
   2.94072109204310        4.99149978065946        5.55910887494330     
   3.77593376971533        3.02124214920539        7.20784226046665     
   1.21294968989604        4.19637342203935        7.79220345680165     
   6.86694445454012        1.11843582427230        5.64388548272387     
   7.85307629123962        7.12263988429481        7.25570738250379     
   5.22914568467933       0.454590307902846        7.83008425834648     
   3.60638674120350       0.362944204386657        5.60480152962530     
   3.09753336287778        6.66233301330751        7.82488982779570     
   1.47823416216492        1.02659490445115        7.08430826082105     
   7.21166665977750        5.36251485969995        1.70479470926391     
   7.01430295961023        2.67659025384702        3.27544566505182     
   5.56078844588111        5.24195924142122        3.96035222961125     
   3.74285869164941        4.72643716055277        1.66935580610437     
   3.84416144597899        2.94596304304438        3.82970431223742     
   1.22109597690779        4.27265362217364        3.10181742689073     
   7.87306878692189       0.631687050958322        1.74298796501390     
   7.84673348813068        7.09151539252298        4.06683376331571     
   5.24842052741714       0.351088590605499        3.31543532546173     
   3.11905005145287        1.12764701153114        1.64220770851321     
   2.97567586971925        6.70958021258404        3.31093098600927     
   1.48475139609627       0.971761893016301        3.93828347935245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.478654793231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.463992085959064      -0.131708048493917       0.936548233794568     
  0.141127634795351      -0.448793046659642      -0.533447864224975     
  0.448064976997654       0.246731859366047       0.649551826322867     
 -0.651142484914858      -9.826494455045945E-002 -0.555915679139118     
  9.675343155720177E-002 -0.300424981689057       0.225747136089872     
 -7.267098052107522E-002 -0.194456783539255       0.309709327315944     
 -0.302580276942521       0.309133183728745      -0.217501808723627     
  0.216617759894138       1.229620827230816E-002 -0.310651069633569     
  -1.20797574546912       0.264975308170102       0.681197977910592     
  0.476317683045390       -1.10464762590489        1.00818946820491     
  0.334128174168589      -0.481517949101049      -0.410097730115222     
  0.606709748574292      -0.287780919528266       0.494464799644176     
  7.425773400922135E-002  -1.39311253688856      -0.100509362232291     
  0.593981098464986       0.700781180230694      -8.223842842087221E-002
 -0.161223431245857       0.160546020507988       0.604029515717691     
  0.617365218432275      -0.768756749599185       0.229939650586859     
 -0.287527464316996       9.668982695147200E-002 -0.294196954546071     
 -0.385636663318275       0.669947077934242       0.249314426438161     
  0.295122415811194      -0.316053132530157      -2.423575190698437E-002
 -0.217195393858374       0.520373481015206      -0.955857290706234     
  0.128626557012947      -0.762842480644952      -0.397600905820291     
  0.113777333731926       0.459477309257144      -0.484057373689714     
  0.393144589387516      -0.180935891052620      -0.893733142732795     
  9.862827048543966E-002  0.238760208982244       0.159925961576566     
  3.130101909666937E-002 -5.118064758508388E-002  0.331798067855901     
 -7.288406948178093E-002  0.225838063625906       -1.14767662459834     
 -0.695721095055835        1.06783873842026      -0.176431873314630     
 -0.297743389453643      -6.560539724186028E-002  0.196872193483308     
 -9.340436445124602E-002  8.294475441949005E-002  9.279830180014187E-002
  5.656655675646103E-002  0.490871508918736       0.173427748679628     
  0.210439633602386       0.210196971284467      -2.390535456524274E-002
  0.400276329640723      -0.623955805194954      -6.299700685332381E-002
 -0.488748101607920      -0.287186486371324       0.125946331691602     
 -0.121538429263774       0.384643056958000       0.552760445867210     
  4.923409230812179E-002 -0.289878977731570      -0.301538385682525     
  6.683332237805763E-002  0.795731941912913      -5.658326751958522E-002
 -0.154034893998567       0.268891453642225      -0.151428646815181     
 -0.144612356052322       0.373641677803681      -6.794906457803543E-002
 -9.657339637537722E-002 -0.239241076614750       0.308524213439334     
 -0.453078980066637       0.467113722859440      -4.686494255642092E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.82896099336056        2.72368887032722       -6.59521462655301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.90892882885547       -5.05676993441933       -8.41926726408877     
**************************************************
     Configuration num.    732
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.346226306172384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16015393356219       0.300864760835592       0.165027689271932     
  5.257958550282312E-002   8.15829591517958       5.624856183835643E-002
 -3.643358880047725E-002 -4.165050866552126E-002   7.75119164115652     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.63111542626581        3.13573382518261        5.46324399740411     
   1.71214126373814        2.93893553376924        5.37803406977496     
   5.72427313789001        7.17592513000128        5.53326292127085     
   5.18926579139187        2.74572026164204        1.56598217623082     
   1.54140763572226        7.07340514605204        5.18306465268781     
  0.980908247452494        2.59187681869649        1.45777231395051     
   5.27231953581830        6.92187416766624        1.54576949932006     
   1.20748775682962        6.48858813900185        1.43045286047673     
   7.46871357859950        5.02099045148858        7.46296112040649     
   3.46100577807796        4.94072228864713        7.34172469723707     
   7.45471371441965       0.850860769582638        7.38403028460139     
   3.33263235277744       0.835155857372034        7.31600519082330     
   7.49055684119559        5.03187178144945        3.60155659503536     
   3.47955624084723        5.00914074675789        3.49147342580200     
   7.47000098345655       0.964700204603384        3.49944706873589     
   3.34689206662626       0.859041139491995        3.33352022568478     
   7.73531137032829        4.50658098360522        5.58809317158419     
   7.06047744984577        2.77531452272236        7.76941022580151     
   5.57916158868914        5.39222866755736        7.09437214793609     
   3.01278243153712        5.26973677906182        5.37175754359209     
   3.80964735074880        3.00564557748382        7.04505434339424     
   1.29541121749453        4.34398381400947        7.55446554383928     
   7.02507799518570        1.13218082982996        5.41785449730805     
   7.89507525757773        7.08538648513664        7.11231501655341     
   5.26689087735399       0.426356142325415        7.61106875125146     
   3.68210875429395       0.490132232089490        5.25136055109281     
   3.19721899804299        6.78501335685202        7.76905424103168     
   1.41472270520020        1.21074500184985        6.93461962714595     
   7.27390849787392        5.41049519446315        1.63870737428653     
   7.07089116101374        2.81583625083668        3.05777883888592     
   5.62963293809291        5.40771929940092        3.95149533437406     
   3.84002842881985        4.74183718564599        1.46911322147693     
   3.89967858031977        3.10837814127677        3.85557827486376     
   1.26684506732780        4.43038147944807        3.21457766708511     
   8.03344470382551       0.684680934760275        1.50113271476696     
   7.93766716837764        7.23441142217709        3.84254875883129     
   5.20386361615817       0.562727788998224        2.88135011863625     
   3.02423218506361        1.32401930059436        1.40045054632367     
   3.08591644848125        6.83185083941150        3.06387815955335     
   1.45034277452821        1.17793029456827        3.72567245739244     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.315871713639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228521747999436       8.239745402602226E-002  0.321210866228907     
 -8.620208212886052E-002  0.748703729530068       1.644219417151511E-002
 -0.529252057591719       0.274856540632969      -0.185602890280840     
  6.084996231227454E-002 -5.987530035476626E-002 -0.556429046147647     
  0.407276917929036       0.603489433525054       0.979377761653218     
  0.223239014104726       0.166995197556168      -0.405093263741089     
 -0.325249290040011       -1.06365974378898      -0.206812449909497     
  0.553400915422002       0.184564623766661      -4.619792835660239E-002
  0.433543247480740      -0.695372373205282      -0.611472485087044     
 -0.176786578119857      -0.326637106292602      -0.272054572208942     
  0.144554035546700       0.862265000419441       1.951538208488619E-002
  3.977680389881684E-002 -0.409490340732359      -0.982539404820963     
  0.464146142307191      -0.193721263132221       0.340622904137648     
  0.161411497839435      -0.921111528280834      -0.544083043141854     
  0.109888495726978      -0.133014708245677      -0.654518200698532     
 -6.853792003126762E-002 -9.324123270149687E-002  0.111233516440332     
 -9.692177309749357E-002  0.152018716386159      -0.969780952280535     
 -0.136121686126106      -0.179185596986474      -0.107994247523730     
  0.282785524669482      -0.341664078125843       1.204491866736141E-002
  0.205851715010448      -0.201855116932830       0.365359132112958     
  9.052953297928402E-002  0.262268692778826      -0.438521139412270     
 -0.662712300529477       0.511724333482237       0.470295947505622     
 -7.156983272492536E-002 -1.319772734961550E-002 -0.121179199210191     
  7.901851872890683E-002  0.722909594033964      -0.158638261436756     
 -7.654203416242682E-002  0.508947333679867      -8.248236448079320E-002
 -0.274309611560656      -0.167463458162107       0.601547995478056     
 -0.779383654294050       0.452648512303885      -0.516883245557375     
  0.572203468617951      -0.737660480931379      -8.157930346243969E-002
  7.877273677855079E-002  3.339535966184554E-002  0.128084903411673     
  0.115262291017837       4.059440380717061E-002  0.833936060203232     
 -5.641852987543038E-002 -0.243252194602675      -0.427960762669920     
  0.179034007047431      -0.287667077359531        1.37319968922625     
 -0.460797903538903       2.942518698134578E-002 -0.494325477203846     
 -0.369608136822511       0.244832831519070      -0.432576631245738     
 -0.435475466020779      -0.388749999577226       0.845324801966094     
 -0.385659715654320      -4.670564942043605E-002 -0.104208781878057     
  0.469373206416471       0.569093276622196       0.884810858499044     
  0.329758157241382       2.020806779663624E-002   1.09799301737596     
 -0.432291560331579       0.217563619558273       0.271838427676473     
  0.186936024761059      -0.279452015276377      -0.172889705310967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4653663424291       -9.68307724187828       -3.67246140569291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.68601769477760       -1.00609532361280       -6.68643378109839     
**************************************************
     Configuration num.    733
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.346226306172384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16369839787787       0.299908739966388       0.169248028241333     
  5.260508092024990E-002   8.15784699025683       5.016075780475700E-002
 -3.642997163434887E-002 -4.164637355793848E-002   7.75042209446118     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64323226477262        3.14393631748431        5.46430612964640     
   1.71720006915532        2.94041869211651        5.36850878595784     
   5.72248065206682        7.17127502653096        5.53203662266465     
   5.19654965029025        2.75278399942699        1.56503845085555     
   1.54207961312264        7.07625689466760        5.18337589292642     
  0.978307785093993        2.58668884343020        1.44796682177480     
   5.27699281801323        6.92302285729854        1.54421523161656     
   1.20932773472409        6.49002172484446        1.42123179123955     
   7.46509748964782        5.00103450454040        7.46881493617731     
   3.46760358841165        4.94842285781645        7.33663097374311     
   7.46660213364208       0.858051174346620        7.37987169798205     
   3.32927547583395       0.841517411747544        7.32700495784286     
   7.48964444813593        5.02806396601036        3.60724428402699     
   3.48815008237777        5.00998365814166        3.49186589048437     
   7.47760853022229       0.961513339141989        3.50854531185313     
   3.35053353069712       0.850870684020556        3.33499713184858     
   7.68896954677379        4.50949965046567        5.58667892332134     
   7.03640928514422        2.77309096358281        7.77739676075813     
   5.58273647083383        5.37622205384095        7.08292103486248     
   3.01511666984500        5.27740547503983        5.38145125735368     
   3.81402815278125        3.01884403415667        7.06980713906152     
   1.27927385525564        4.35362674357256        7.56233770080447     
   7.02712636201140        1.15352036038426        5.39402826360223     
   7.89719978954468        7.08793679990396        7.10386570749065     
   5.28754792766756       0.435035470475236        7.60625088670016     
   3.69052001574366       0.478273771646356        5.24356461376413     
   3.18804211561316        6.79335817874759        7.77174707927959     
   1.42066826220600        1.19175643068466        6.90481718187184     
   7.30254387318968        5.40575626036231        1.64903188769168     
   7.08851761506376        2.79868949502379        3.05535630866475     
   5.63751397905518        5.41347228787664        3.93685646637216     
   3.84327016321820        4.75666089816840        1.47866763666419     
   3.90052880269947        3.10714203583371        3.84082093114351     
   1.25408969013263        4.42790460371393        3.19050836142311     
   8.02917158227405       0.698454946500126        1.52906572547190     
   7.93362364545813        7.24584465707357        3.83202618163939     
   5.17515478838096       0.557414618410242        2.87227471636458     
   3.03264438518417        1.28762353264513        1.43022008374527     
   3.08652909332227        6.81358412353681        3.08069032570716     
   1.44981460868453        1.19368995332373        3.70873699015032     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.360598279323     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.335440284689428E-003 -2.986624695300386E-002  0.239252922088293     
 -0.114138157684832       0.775513229806151      -0.123056823076156     
 -0.443534058345892       0.361025840696088      -0.232352162023808     
 -6.408649211523328E-002 -0.143355802471220      -0.386228047054831     
  0.386374391678682       0.648953352826446       0.826263255532377     
  0.299857173394919       0.197427234477494      -0.145728316718084     
 -0.284876944886038       -1.03002323283883      -0.201632365249710     
  0.517333983903957       0.192305774441964       9.085853682905123E-002
  0.441167665208043      -0.450080236138407      -0.550266480106339     
 -0.207057691575348      -0.301053786265901      -4.425797013744127E-002
 -2.433223716410997E-002  0.724962610532933       0.111808967388459     
  0.322924114044680      -0.541747738621273       -1.01984731792245     
  0.561237130882558      -0.143210836069508       0.155395948275169     
  0.120649468171287      -0.997584688748870      -0.516769067828736     
  0.156690101181892      -2.195594797705047E-002 -0.857416626802053     
 -0.275687418165357      -2.344725777763312E-002  0.159302027490093     
  0.330705756179962       6.707960205906170E-002 -0.917897606792028     
  0.123189747234608      -0.142279673450720      -0.242663955899329     
  0.202923224562544      -0.257225702939720       0.140148108279577     
  0.194951837948260      -0.317343615327431       0.291866186317717     
  1.152493477769236E-003  0.104961565444865      -0.551694081134873     
 -0.589877618266758       0.386764112218252       0.278569640559627     
 -6.669040655611110E-002 -0.131896860934947       0.243883753832650     
  4.201665157478148E-002  0.737450438994003      -0.107540335164519     
 -0.249044053730509       0.455225364483820      -7.003198377761664E-002
 -0.329838266543396      -0.100577293984897       0.772068291193470     
 -0.658580383328901       0.413750901160739      -0.581219833547638     
  0.455593279410399      -0.616377873732345       7.282553394636719E-002
 -0.152918734407225       4.599643057282067E-002 -6.071219767701845E-002
 -3.934130026419792E-002  0.274853228351754       0.801731270554153     
 -0.198050732310172      -0.241039915751057      -0.391796950960570     
  0.201935039442364      -0.304753372194883        1.15342263338883     
 -0.421000321666691       6.745987793370362E-002 -0.309808479978966     
 -0.276212444761328       0.202521065864392      -0.188295320374448     
 -0.391120227015414      -0.498105690772337       0.430113456052552     
 -0.273234458727694      -0.241668443156201       6.813513073684667E-002
  0.806711731477802       0.532871199162927       0.888790103706991     
  0.135681649199812       0.196672984507732       0.570202368240089     
 -0.485732050676264       0.418732234262420       0.183304695780385     
  0.259095146376389      -0.291610648411223       2.098863311898424E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2290098841582       -7.81621876628730       -3.62987660480768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.83959498712291       -1.09558190296397       -8.23140506448297     
**************************************************
     Configuration num.    734
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.346226306172384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16687739993392       0.298728239501510       0.172941266284940     
  5.262297524529877E-002   8.15635673365965       4.425648787938979E-002
 -3.642255578451915E-002 -4.163789583373208E-002   7.74884438347820     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.65517596438038        3.15133649914215        5.46526157967446     
   1.72197261151101        2.94306803525598        5.35836854392094     
   5.71914904133635        7.16676234615825        5.52994175586308     
   5.20372675769204        2.75942754665738        1.56285907062442     
   1.54263085301118        7.07838914793115        5.18417254642923     
  0.976245693547321        2.58145232150162        1.43876834446664     
   5.28059573813931        6.92200387780590        1.54238879897371     
   1.21146829468317        6.49085438892447        1.41233573176617     
   7.46266038708535        4.97641378958623        7.47148642140288     
   3.47338148558093        4.95448721961143        7.33111202962688     
   7.47834692401780       0.867998466447148        7.37417961982187     
   3.32716374644393       0.845651242618984        7.33277844523637     
   7.49088705809465        5.02407377160496        3.61387249683420     
   3.49720871036470        5.00697919993942        3.48973776059412     
   7.48461409655457       0.956219107907352        3.51219618620577     
   3.35337159955077       0.842674022824140        3.33650377092335     
   7.64824911602852        4.51188378591340        5.56989038643552     
   7.01325152220665        2.76879257270185        7.78076222233138     
   5.59064389189002        5.35680238647027        7.07433778592774     
   3.02172180198484        5.27956892249093        5.39588258867265     
   3.81770808642509        3.03415094944374        7.08598280006997     
   1.25395955879446        4.36797829062808        7.57108975919000     
   7.02812800830287        1.17161379224147        5.37727334813376     
   7.90003840926444        7.09919133524177        7.09501063023747     
   5.30079074656567       0.448761731985085        7.59927484025706     
   3.69538384445905       0.466935362786421        5.24696045250605     
   3.16713116957634        6.80788278811854        7.76553382832386     
   1.43156727657075        1.16493717246866        6.87571604740342     
   7.32901946179186        5.40142013730744        1.65634442268155     
   7.10526085763667        2.78480625835978        3.06368109530826     
   5.64259671734897        5.41501351116424        3.91701548430205     
   3.84795371379512        4.76509286701886        1.50499049293213     
   3.89331363705790        3.10667156259901        3.82147697608333     
   1.23876301936839        4.42898193306472        3.16289915112959     
   8.01547047640347       0.705031820637836        1.56475111994187     
   7.92447362330051        7.25171330850014        3.82218540444167     
   5.15618943145299       0.557545310932687        2.87555018358219     
   3.04164486982259        1.25474110141649        1.47178988916530     
   3.07977031917521        6.80126072372732        3.09813580289990     
   1.45289304426180        1.20561376184602        3.68957339864452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.407582583044     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.254287139706934      -0.174087749744163       7.656701944708474E-002
 -0.124775335984291       0.721840657340270      -0.293274059202098     
 -0.349938728620772       0.419730845450428      -0.306096975210778     
 -0.165304948952093      -0.259260989765769      -0.134471190529307     
  0.372548745155706       0.672948445983439       0.691221459111014     
  0.358591407138034       0.182847427349456       0.168476768797170     
 -0.239488146804590      -0.904197588717851      -0.120655228188901     
  0.433240890952851       0.211719155504933       0.253261290515609     
  0.426552254721791      -0.150660860259158      -0.487612367447788     
 -0.226834432068524      -0.209156236033504       0.242933893627186     
 -0.185740323896619       0.537566367142852       0.205519298366729     
  0.546520182361497      -0.647148056636221      -0.905172530778233     
  0.578602722530481      -7.089870729731314E-002 -0.116476901327619     
  3.513098577434981E-002 -0.978873640440242      -0.387521891102792     
  0.137150291139972       9.095286462664821E-002 -0.902783102043975     
 -0.424814029967275       2.045014388980395E-002  0.380008364162809     
  0.728913669205506       2.760683686126558E-002 -0.655221870390754     
  0.399462380963417      -7.812800658491746E-002 -0.359991396633433     
  6.323267511047009E-002 -0.151778175398460       0.258501559502438     
  0.160212335837449      -0.404335510447050       0.157595170350623     
 -0.118821777714586      -5.007947273270693E-002 -0.576902874291816     
 -0.422181556924168       0.209716177912838       7.637868829190286E-002
 -4.636610149538795E-002 -0.231685747821552       0.541878559406298     
 -1.554877945671163E-002  0.682467130702876      -6.746855448568884E-002
 -0.363037422821869       0.356306795389092      -8.944623453184313E-003
 -0.364860624360630      -3.368756347754194E-002  0.831696620914140     
 -0.441661619454737       0.226886007755715      -0.591352182055017     
  0.282240962218560      -0.423580610452126       0.221135647746867     
 -0.400978074860063       4.726509331129684E-002 -0.247658419289400     
 -0.177233089823748       0.499068439531342       0.668820302932058     
 -0.314548709467765      -0.198625142852760      -0.308082388242662     
  0.188530685230116      -0.236063638143397       0.649076130957894     
 -0.342244921532328       5.350101377152795E-002 -7.656758761859833E-002
 -0.121575521638906       0.127891487478298       4.895431706906671E-002
 -0.308309180212495      -0.531885646566250      -9.930432604933356E-002
 -0.152160709989347      -0.426499131887209       0.247594723001054     
   1.11304854330553       0.397922105410144       0.806372402926877     
 -4.132271869664229E-002  0.387819966172425      -0.249946559533325     
 -0.474648053167868       0.528232065570643       0.103408920701953     
  0.258561801607590      -0.262167522125893       0.251541588881526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2081231989057       -7.24723749286509       -4.21012603185403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.99550591583771       -1.41307946460799       -9.90328699383157     
**************************************************
     Configuration num.    735
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.346226306172384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16999584992423       0.297004991170595       0.176383888453218     
  5.263521843880482E-002   8.15371005087277       3.795802375196118E-002
 -3.641227739748806E-002 -4.162614568607837E-002   7.74665767197773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.66732147504229        3.15763911610723        5.46629597503601     
   1.72581114452335        2.94645115929878        5.34725841221506     
   5.71509041315874        7.16225307478635        5.52720154576219     
   5.21100261069439        2.76594339273849        1.55978695359948     
   1.54409134089876        7.08094350051361        5.18387790968985     
  0.975069023038132        2.57567428037750        1.43038792336984     
   5.28392981725692        6.91812707408070        1.54003472135406     
   1.21319463698583        6.49151989084273        1.40397006336317     
   7.46133573513395        4.94886185444561        7.47157967578957     
   3.47843356101168        4.95807969725633        7.32535884053791     
   7.48980636449203       0.879260324520412        7.36955665273874     
   3.32759063593500       0.845825425125817        7.33412843765551     
   7.49420996753375        5.01981704255166        3.61984205346246     
   3.50618432756376        4.99875570265246        3.48490233635587     
   7.49110408611668       0.949845387851892        3.51025586535582     
   3.35330096725589       0.834331000979768        3.34081291946111     
   7.61952175900341        4.51348033108078        5.54068274828690     
   6.99634923558208        2.76302788985851        7.77684158874239     
   5.59723473924221        5.33520680897710        7.07188735661632     
   3.03223606572698        5.27247226848936        5.40968233411781     
   3.82082884571050        3.04600037246415        7.09101049422962     
   1.22360500225428        4.38345457396790        7.58074397195381     
   7.02779499686289        1.18326513647698        5.36646576049981     
   7.90348036066084        7.11750147351073        7.08703160475908     
   5.30838215032086       0.467732059998107        7.59238003394756     
   3.69565891511801       0.458304317382624        5.26170771174316     
   3.13998803477344        6.82055703660451        7.74906781165365     
   1.44504559657143        1.13130575308369        6.85072038800514     
   7.34916407065339        5.39726033841775        1.66104502250576     
   7.11966654505849        2.77821778943021        3.08038672172057     
   5.64578969843054        5.41117048590315        3.89125645443848     
   3.85507156856486        4.76795655067793        1.54138727767105     
   3.88069887879840        3.10527296445768        3.80258658494723     
   1.22116191469766        4.43383140487655        3.13593675622984     
   7.99375524990858       0.704357322393907        1.60324480734153     
   7.91344944647614        7.24651649228377        3.81558734550880     
   5.15389285241768       0.560476717223213        2.89064900633992     
   3.05061207804956        1.22881453752206        1.50951863319371     
   3.06776460875463        6.79539076293388        3.11733826770687     
   1.46105804341390        1.21396850961757        3.67271878731723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.412652915016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.490080966097673      -0.342405662202927      -0.133863284806047     
 -0.112110276327443       0.627123509119478      -0.430475797846513     
 -0.245441444025020       0.456725650426013      -0.406137322400687     
 -0.234314797187641      -0.401631795464647       0.136742572043955     
  0.356597230965847       0.642097556335804       0.596721015618298     
  0.393248665402994       0.167060070285572       0.479551149967510     
 -0.178943708900919      -0.710882754509586       1.848221961146471E-002
  0.312529146307401       0.225396223496429       0.416211038351271     
  0.362922555384608       0.155732895956707      -0.421253156757561     
 -0.239778942198227      -0.137968127573277       0.478360919416123     
 -0.335824384267698       0.321824113096425       0.223968273993403     
  0.710006615012926      -0.703888389836112      -0.777233458370857     
  0.513655275348070       2.808876291576213E-002 -0.461734434313214     
 -8.549777304664025E-002 -0.816908925723244      -0.151730840093096     
  2.016979793680201E-002  0.162780319897255      -0.729317679653309     
 -0.339291759751205       2.908304030230960E-002  0.629492024183972     
   1.03439067863911       2.023204878534596E-002 -0.184210781824297     
  0.642623977538035       1.373955490585356E-002 -0.417212571076534     
 -4.576823584264619E-002 -4.133611882262626E-002  0.323987414064553     
  9.008052251892228E-002 -0.432596827323298       4.289957888241640E-003
 -0.245570859260618      -0.148190626073613      -0.515981915401000     
 -0.173735236137082       9.331232709452183E-003 -0.113040292967973     
 -1.546097588225287E-003 -0.302485387834534       0.740775452988138     
 -8.444241734591378E-002  0.567754129543391      -3.765738167045220E-002
 -0.431911853303630       0.211557268618939       7.814719024211826E-002
 -0.370423917685316       1.564734505627213E-002  0.785004583132059     
 -0.189881790612238       7.999415323036566E-003 -0.539352306467031     
  7.450501425893188E-002 -0.172527232591291       0.332455766382968     
 -0.621635542855685       4.438133189778750E-002 -0.444227989600850     
 -0.262172681504075       0.634592468160719       0.468676861316105     
 -0.410109718955447      -0.118360567886395      -0.164689820271463     
  0.151526074616229      -0.135430640683218      -5.674662651181270E-003
 -0.256230098202431      -1.107517710655243E-002  0.129816118369437     
  0.104476108638919       1.349770468468551E-002  0.228096212676877     
 -0.166669264158885      -0.500465011891879      -0.659852024271499     
 -4.538099853612451E-002 -0.489248229882483       0.388044188942430     
   1.20725261336422       0.234737973062119       0.690919051997326     
 -0.174376908786092       0.550228142852923       -1.04327683485954     
 -0.410734002339326       0.520831311849850       1.867934043612261E-002
  0.171485801809524      -0.215686612874647       0.452901104979592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1293126873606       -7.87107857591302       -4.21591781455357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.46817234888076       -1.58756164331692       -11.5045506398783     
**************************************************
     Configuration num.    736
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.346226306172384E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15048401161566       0.444733416237034       7.915941844200954E-002
  5.250517380002164E-002   8.12028906506565       1.943383733684733E-002
 -3.652861269899723E-002 -4.175913902169159E-002   7.77140783379920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93807692075620        3.30587696243673        5.35126894114787     
   1.99390509666283        3.09428759166780        5.27059040639430     
   6.01858513000595        7.34384183083989        5.38599053037814     
   5.55837792536789        2.82908251492812        1.53525536384378     
   1.92076736331430        7.10879743584211        5.25169899147846     
   1.38979255107404        2.78888184297491        1.36631470086100     
   5.42945863266184        6.89598619541767        1.42920451941058     
   1.50524531413508        6.65501656291371        1.47274217161042     
   7.71399824792038        5.21744352437094        7.31770633431650     
   3.64161562506460        4.91092806930183        7.30439831689925     
   7.74841869707669        1.12803764189521        7.21151235436605     
   3.58491029038582       0.925311045337373        7.27015042268290     
   7.83445279004404        5.25060494597006        3.45896168376797     
   3.71001340271891        5.05882950448884        3.41962709767451     
   7.81687384329706        1.26115224309984        3.39712975235184     
   3.62193866644528       0.983480693102458        3.40776336571460     
   8.13030244168713        4.80725923790252        5.40263891202801     
   7.34803650210816        3.04556021750605        7.59411214371881     
   5.80396183395850        5.42735392889948        6.91700942161779     
   3.28070684052262        5.25798852340853        5.29040604890588     
   3.87174110745271        3.05734482279375        6.93165664883814     
   1.48718498285265        4.63303523404734        7.61419129013133     
   7.28782390073887        1.31961457890708        5.36449146217902     
   8.14438001353541        7.35435684466920        6.94861010439119     
   5.44865801269041       0.568821723524527        7.60350308587393     
   3.86225826314954       0.471665280940842        5.34933754284597     
   3.19591697726543        6.84313167629959        7.71480338702565     
   1.71621890851113        1.34424614077702        6.96004482232624     
   7.47328325928050        5.58501851726625        1.48146302138238     
   7.35701838281077        3.14749260480451        3.19544425575396     
   5.89230088800228        5.44282376195613        3.82636680050320     
   4.21212010626080        4.84008420076775        1.41693770366615     
   4.08502939679510        3.15137173541458        3.72353644294520     
   1.50421371289636        4.44644495599730        2.99486158681943     
  0.111072203270282       0.566858896718744        1.37767675967726     
  0.151838929970528        7.00926718820852        3.75367636696558     
   5.43589675455204       0.685873087976237        3.10697091347153     
   3.35189298772279        1.44851271471006        1.42301582228683     
   3.30953754966650        6.91216363195254        3.05459513293455     
   1.72210709836007        1.31941980874890        3.72241933190847     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.356620638668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.153004823619658E-002  0.679613690635333       0.219918985447635     
 -0.565367714768588      -0.390458142212148       0.402359919325266     
 -1.775850472416856E-002 -4.868023215501133E-002 -0.229510060548745     
 -0.112179676185147      -0.401644432640582      -0.435540358447764     
 -0.682245856472546       0.863316810159570        1.10487187975509     
 -0.266473543847715       -1.13779182998583      -0.540667837124053     
  0.164788170050947       0.692288766871241       0.153265166802028     
 -0.770565330878310       0.251638202233352      -0.621964356339503     
  0.506012281346388       1.243834754033779E-002 -0.208555944628736     
 -0.328830620679287        1.19361742332616      -0.361893014996959     
  0.576596565174524       0.386015671580924        1.44332566208314     
 -0.329524348780672       8.401952962900487E-002  0.312400179980055     
  -1.25024763758313      -0.107528023731910       0.236194483624092     
  0.657700777802284      -0.718385987196542      -0.615250995272569     
  0.205612835154260      -0.838280566217530       0.503413875539604     
 -0.485867586233041       6.024745222822279E-002 -0.422353812326691     
 -0.482143356108958       0.210185876292324      -0.239512203970570     
 -0.424811437388096      -0.345465325815680       7.994762458925089E-002
  0.139469625534314       0.119777731395044       0.129511127274463     
  0.194775310911104      -0.313823745282912       0.442791507248124     
  0.899110699673365       0.245451136737480       1.438514686865584E-002
  9.371659448637625E-002 -0.420877061850915      -3.239791556591565E-003
 -0.292210671179556       0.481670483082701      -0.750759961202376     
 -0.267962045477981       0.366454421704556       0.110631401777967     
  0.520669230576326       0.139081840330307       8.414430589252665E-002
  1.586438055027254E-002  0.138708099256364      -0.137664351104249     
  0.806473017474105      -0.106523337475169      -0.641205442588287     
  7.323174363319525E-003 -0.513791038857285      -0.379428100120423     
 -1.946699436738095E-002  0.246013003274514       0.332096178375313     
 -0.160655613826875      -0.858284422341646      -0.427087831505116     
  0.232093901474169       0.411929976715599      -0.219912433500098     
 -0.262476512260730      -0.713102410154338       0.923619525080594     
  1.075151630666002E-002  0.138391998724266      -6.101523719773475E-002
  0.753124993310002       0.814271076150918       0.365721474956575     
 -0.591718216748654       1.975157254900208E-003  0.246250176888080     
 -0.730629487742317      -4.919694406792654E-002 -0.912454983247111     
   1.26500210440645      -8.941729099423400E-002 -0.371775432768803     
  0.463281099326603      -6.917420375043049E-002  0.454091648870302     
  7.783423381300604E-002 -0.132907994368347       0.176765323871267     
  0.318760144536438      -0.299684558727556      -0.172185241505947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.15641786755025       -4.02097100919842       -6.53847244678515     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.77283082266795        1.83019231073448      -0.497359821395372     
**************************************************
     Configuration num.    737
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.359414428185191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15191027107404       0.439237166939477       7.834102228350773E-002
  5.244918241878991E-002   8.11816623275961       2.848771561482719E-002
 -3.653784849275735E-002 -4.176969728731441E-002   7.77337273513781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94380973564910        3.31039006088652        5.35400624621365     
   1.99868800800431        3.09120366374552        5.27246799083949     
   6.02035190659904        7.33501004375430        5.39414070554032     
   5.56088634085822        2.82157276701733        1.54962417454859     
   1.92051515993653        7.11596051696056        5.25691157277888     
   1.39219668920815        2.78248759374723        1.36443700394143     
   5.43226496139695        6.89797861535322        1.43640619066966     
   1.50751474484678        6.65153798518071        1.47681018095087     
   7.72326730859549        5.20594828648114        7.32446202215145     
   3.64307229845715        4.92172724588459        7.30541856193924     
   7.76762952591976        1.12922875565253        7.21023522407756     
   3.59026190463036       0.922421826417309        7.27713757932806     
   7.82530336299390        5.23666967462348        3.44940803526252     
   3.72406109587866        5.05307326058706        3.43216555242564     
   7.81751846332420        1.25519884152722        3.40547704324933     
   3.62434870099688       0.999800187899081        3.39946138246605     
   8.12278075171732        4.81227175090842        5.39935988483441     
   7.33200079669000        3.06787880172597        7.57967817077108     
   5.79998642440647        5.42381780093979        6.90622570739594     
   3.28290263524047        5.24752946113673        5.29601311630293     
   3.87266811429084        3.06964560880367        6.93345582183368     
   1.49518564079837        4.63012918040309        7.61369121901356     
   7.28919752697381        1.31777584974643        5.34565814993767     
   8.14595925798408        7.33167637607206        6.94941776569959     
   5.44833941812299       0.572631584895635        7.60494844279108     
   3.84697983760112       0.449767870464956        5.36606730391212     
   3.19421713840414        6.84725711627661        7.74796954609330     
   1.71944907020547        1.33558885163000        6.97336741524871     
   7.48376078112283        5.57228356353537        1.51116895407462     
   7.35752133707386        3.14264313838244        3.21431030096515     
   5.91463334231892        5.44697421213534        3.81882283993371     
   4.20874391839543        4.80667330911034        1.43036951849506     
   4.09063424194536        3.12877236403765        3.74633794092610     
   1.52158579473162        4.43141887766356        3.01471723731232     
  9.875875434136477E-002  0.549701256181547        1.39901343556929     
  0.158767684624637        6.98756692367880        3.75530609260031     
   5.41867287424528       0.671680693098711        3.12299911213411     
   3.36450508190407        1.45216752021738        1.41603750351706     
   3.31258564558908        6.91424468888091        3.06105446243986     
   1.74917392086456        1.30960647339704        3.73192237946767     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.396459596996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.695837135676754E-002  0.644941733936842       0.321228832146159     
 -0.631743413647207      -0.267358752187628       0.397887102077712     
 -7.763402515728485E-003 -5.228189094778094E-003 -0.282181936304171     
 -9.830733932036502E-002 -0.361818719107321      -0.552624945611233     
 -0.644578955531093       0.687397735003263       0.986599582572412     
 -0.194123917994742      -0.976241207129353      -0.392814714783759     
  0.102310838288846       0.553229505448322       0.222368567930583     
 -0.800330714883561       0.176677207634964      -0.378514607922788     
  0.351449525339723       0.102374368101619      -0.282793665277423     
 -0.243349694581255       0.975484745273540      -0.205090475495092     
  0.378469653118633       0.313034330886690        1.25078891856397     
 -0.331655799923329       0.117511236119306       0.210960237764010     
 -0.708397630090356      -7.652060618505592E-002  0.469647719606394     
  0.491858880673467      -0.657630676305133      -0.708254018338820     
  0.285590679649525      -0.967878236630108       0.479303001435747     
 -0.515948563035285      -0.192106709109433      -0.124581242222189     
 -0.385590541301688       0.120391628636546      -0.149980251953890     
 -0.223914125670697      -0.614900782759562       0.196406250503817     
  0.216161463460064       0.155696543138737       0.302327412201872     
  0.196724375611689      -0.166083148502339       0.457835721556919     
  0.853740580819450       0.154996886129735       3.741031971140029E-003
  1.462441471890252E-002 -0.449504862909487       3.257783027752549E-002
 -0.190704703281167       0.393243093297605      -0.416108498512522     
 -0.304347322802666       0.578080899835386       0.218250369535107     
  0.629808448435178       9.792362093944179E-002  0.118653676090611     
  0.130788848018749       0.210821621820607      -0.190104033314873     
  0.931515256013815      -0.161449878239810      -0.752556391410342     
 -0.137920325698662      -0.459147896165532      -0.373501987073842     
 -6.610067798711258E-002  0.252980148791961      -0.103365809681215     
 -0.143902194996948      -0.898723618990978      -0.544346476517069     
 -0.110696869923807       0.384471318839188      -0.191092191535550     
 -0.193635785159182      -0.444747280247919       0.816686492641200     
  3.179651445042363E-002  0.264546582143630      -0.152776829466107     
  0.526044948945500       0.744388749953340       0.214256228387707     
 -0.578335027987766       0.204904908885704       3.804279269149808E-002
 -0.749399293594373       0.166952641494001      -0.848457086370968     
   1.53600054852157      -9.698752476013249E-002 -0.509679057537768     
  0.389275571396171      -8.112502110416539E-003  0.489709074301654     
  0.142283326411544      -0.265339546966080       0.169827551057640     
 -1.877133128058482E-002 -0.231997292100171      -0.240403780111829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.48798035251222       -7.12445254216332       -6.74986908531912     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.52493958883757       0.473457657369582       -1.07412364180739     
**************************************************
     Configuration num.    738
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.359414428185191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15370654084469       0.432632639677144       7.739520205221767E-002
  5.239410766836232E-002   8.11589032933602       3.713262315572165E-002
 -3.654418678023218E-002 -4.177694315317801E-002   7.77472119633851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94947399242838        3.31518464391055        5.35626732609439     
   2.00214633475468        3.08738030366175        5.27392663120765     
   6.02231944324944        7.32555280452265        5.40061746234841     
   5.56379041566275        2.81261573595444        1.56307670329506     
   1.92016375316467        7.12383991671755        5.26427291086956     
   1.39444054407592        2.77382691272889        1.36149204144680     
   5.43486273331948        6.90009073815991        1.44337540695019     
   1.50847995647323        6.64800530032714        1.47982797940951     
   7.73566933046236        5.19289740600630        7.32889600507336     
   3.64488167135912        4.93676154618176        7.30603310839417     
   7.78984083938495        1.12970484370350        7.21398710485593     
   3.59460025405538       0.920509325280418        7.28267219042777     
   7.81542156156615        5.22079118758740        3.44126610293253     
   3.74119435499394        5.04414128554742        3.44047169731237     
   7.81945264949828        1.24365882954415        3.41554717980347     
   3.62563926444671        1.01453872555260        3.39090423932085     
   8.11099104954021        4.81842841972666        5.39168622520661     
   7.31364667350201        3.07827552910084        7.56582565036291     
   5.80291347960666        5.42206621768789        6.89886845053095     
   3.28632734838336        5.23557763572799        5.31026130275683     
   3.88715250003334        3.08330484903833        6.93483151693946     
   1.50402166941614        4.62115716824914        7.61521458656470     
   7.28924119752655        1.32037815801562        5.31963497262651     
   8.14443105873737        7.31421560408324        6.95202518749067     
   5.45705797898360       0.575451482766472        7.60528010067219     
   3.83383192045291       0.429879459267785        5.38180795184113     
   3.20420705762451        6.84849373557591        7.76982251339206     
   1.72045723383731        1.32216594081799        6.98090664004435     
   7.49221312745155        5.56391067241822        1.54115515441384     
   7.35725577407739        3.12254491896753        3.22609225451594     
   5.93642443693528        5.45563125369527        3.81083254197870     
   4.20266688679664        4.76686594179151        1.45504869659518     
   4.09522108931332        3.11210080629793        3.76806686126105     
   1.54513890803558        4.42579713203972        3.04058724596747     
  7.756292141615272E-002  0.535870316074558        1.41741597827151     
  0.154276182125223        6.96741809228344        3.74350323243667     
   5.42011410999987       0.651711150202845        3.12904805900388     
   3.38538711282630        1.45255080333135        1.41444392689303     
   3.31873974336402        6.91173447591173        3.06849470070356     
   1.77783824981985        1.29604515501709        3.73594930726046     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.500026835609     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.703188317906342E-002  0.584577125839133       0.409659696977718     
 -0.645798652633252      -0.105964959482844       0.374938347737022     
  1.817632530260197E-002  7.683196461817308E-002 -0.340269481274206     
 -4.953489228683607E-002 -0.378430940420370      -0.668458793448738     
 -0.648407515277855       0.459436632297844       0.768832324104692     
 -0.111728472684544      -0.794856262243238      -0.165662507345790     
  9.724355468406033E-002  0.475099906030799       0.309277864007631     
 -0.815760643006095       0.120643401017438      -0.127559774944654     
  0.131992382143046       0.205553760717812      -0.327849993598718     
 -8.340312749346362E-002  0.638749002123081      -1.548987612797996E-002
  4.347148658989914E-002  0.241878583802227       0.955990150716616     
 -0.159120327095574       0.118553177259553       0.141396104558813     
 -0.145758662089444      -2.875787490924856E-002  0.692241480473784     
  0.259146709407651      -0.553386190864121      -0.647939169680812     
  0.262596203765554       -1.09682912599911       0.335184232798132     
 -0.168691525378120      -0.509300332728776       7.389414928135979E-002
 -0.241993605456882       3.835418650922870E-003 -2.070890030475216E-003
  1.357437509061889E-002 -0.735150171002154       0.302290335707971     
  0.256665328194698       0.160097524050029       0.458651095679482     
  0.182848652905015      -2.003368988066605E-003  0.348881460839988     
  0.710028893500474       7.414477467905679E-002 -8.039809369911079E-003
 -6.235357001913342E-002 -0.447766577117392       5.464383742911622E-002
 -5.894349895946787E-002  0.258467582012343       6.956855654205026E-002
 -0.250294747768003       0.679803047817402       0.295520824296247     
  0.593215250152602       8.320638950550180E-002  0.110860288547168     
  0.221673026412311       0.285390418474984      -0.242771003936627     
  0.923435909087108      -0.189868475189534      -0.769695617705454     
 -0.222270523916341      -0.382134768708918      -0.326882862062877     
 -5.424435353126630E-002  0.217445900713708      -0.597545972360982     
 -0.100995001207092      -0.748350493522761      -0.621747774385254     
 -0.475693894245113       0.305298091488869      -0.147049344523537     
 -0.165433076912445      -0.131447089127318       0.551465485978261     
  5.624483410429493E-002  0.296741732525737      -0.213917216966384     
  0.252494742728836       0.590446670755587      -2.561709448851629E-003
 -0.442890806738447       0.337706352337686      -0.157835938071727     
 -0.613043633283213       0.361924518360613      -0.650704350117663     
   1.44123009611235      -3.479863996523545E-002 -0.542744720040929     
  0.218656634241628       5.485120699874078E-002  0.443304550791256     
  0.155525070029836      -0.345378855678831       0.142190331383514     
 -0.397900945729452      -0.137076298596765      -0.262225285614253     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.62702953248768       -9.47851509418821       -7.27197293679898     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.20803826792031       -1.10561688732362       -1.91780048206832     
**************************************************
     Configuration num.    739
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.359414428185191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11902884297653       0.326559930543564       4.368835097573175E-002
  5.252797301931846E-002   8.13034472801376       2.850713669935917E-002
 -3.656087359979835E-002 -4.179601935480076E-002   7.77827129219730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18358330331214        3.26900360031786        5.02258822795418     
   2.22041152974298        3.16045025085624        5.02998304418283     
   6.25361595474559        7.20344851352487        5.11057138626539     
   5.90293827240907        2.75306860403541        1.13095432542716     
   2.13425425042648        7.11110082596574        5.00705389807233     
   1.82192802833000        2.71313559106943        1.18802453988299     
   5.89340630206732        6.94395953885396        1.23785092821865     
   1.78625653997662        6.65496083899988        1.01438911652756     
   8.10909329422271        5.03997202811624        7.01589881845986     
   4.03299383440527        5.01657563184035        7.06329345478153     
  5.244537591667593E-003  0.878048282451418        6.91206969262771     
   4.03862098730635       0.967988682388171        6.99692210701730     
   8.11271417799180        5.18027649376710        3.11029869628753     
   4.01829876853985        5.05306898785033        3.11147757048039     
   8.00051910280077        1.03693263762557        3.04026832170427     
   3.97142159711107        1.01878672610716        3.14020055752905     
  0.326749382530945        4.47841999879190        5.02972527487149     
   7.58130132300316        3.08034600610822        7.23891143389625     
   6.16579700961086        5.49028148851465        6.66013499193237     
   3.59656798916654        5.28748158290127        5.12605357251479     
   4.53466729491966        3.10298754004031        6.78302727745000     
   1.88957259909775        4.49186972308350        7.26203847275614     
   7.52555308583631        1.23925135292533        5.01381304279262     
  0.241622058957216        7.00719739296345        6.66769086046920     
   5.78253799573459       0.662156211087680        7.36111066626980     
   4.23892526820396       0.519756161775923        5.04439491276604     
   3.74925113103578        6.93608564473580        7.45512566249764     
   2.11930769336825        1.38123676446879        6.71805504818075     
   7.85017878325298        5.57109607693231        1.21453931366402     
   7.81829897085588        2.96573788904749        2.79644047774713     
   6.17565669391309        5.46878832619451        3.52219034247825     
   4.41183145100614        4.70920582190608        1.18974180512377     
   4.45060241182621        3.22604801883385        3.45373097894493     
   1.83869035429075        4.54049429132153        2.82180000331665     
  0.317175771836440       0.569799375352919        1.09384765328520     
  0.515448227477304        7.00127792022596        3.34339007071439     
   5.84828110827892       0.596880658691924        2.76351673535672     
   3.71875467500347        1.37000114757214        1.13344778369964     
   3.65675062135456        6.85412598376677        2.75462933573533     
   2.11522210845015        1.31652623949321        3.34346246286401     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.136886902117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.472450709402699       0.236570670319563       0.271310903123758     
  0.504371316232170      -0.703653173431567       4.790163846871859E-003
  0.115066723093564        1.02635387977359       0.269528645321516     
 -0.308684148773167       0.161125807047375       0.219630581305226     
  0.284076927927436       0.820865982375563      -5.204685541309823E-002
 -0.277118162728086      -0.371888598683347       8.834933945480397E-002
 -0.921730266135711       8.981866637576515E-002 -0.554950237782349     
  0.472012825925590       0.688637942726306       0.991532799821859     
  -1.09846213538145        1.07547832408039      -0.146422682438079     
  0.606794868127726      -0.251749845179733       2.677174378004178E-002
 -0.622029210146410       -1.14452927630731      -0.413097669978984     
  -1.86517400321290       8.961045187790636E-003 -0.287687568092819     
 -0.457719445039382      -0.332530091791514       0.751557479236757     
  0.167976864172772      -0.112743419856878      -8.769654649483738E-002
  0.583241190887473       0.673865297151575       0.718440875459359     
  0.325208862964452      -0.726027300884283      -0.611937071247615     
 -0.642415502450586       0.206393674539643      -0.167944853714861     
  0.542583706678610      -0.851912179227242       0.132032234647994     
  0.492936973071087      -0.574292860119363       0.447244393688113     
  0.118671873974771      -0.148139370840582      -0.320434934349976     
 -0.528357326006035       0.375178221017474      -0.594782704867723     
 -0.139300323326791       0.295205156488095       0.344944350764465     
  0.387978361674038       0.283905632499749       0.138031081762182     
  0.772012229249322       0.316909286875003       2.965210460608865E-002
   1.82851948747810      -0.286437231304576       0.318202747992094     
 -0.252022685804069       3.308184124739536E-002 -4.236059183830758E-002
 -0.440596497263101      -0.645833901048203      -0.445948784279793     
 -0.382437850332258      -0.293071760570235      -0.431299697203419     
  0.140329532136676      -0.199837144314089      -0.507078182191018     
 -0.701255543415809       4.871945104530833E-002 -9.510275942542147E-002
  0.520276514317477      -0.106880883350374      -0.555543866004867     
  0.165475105874415       0.215657412586850      -1.797293467699680E-002
 -0.431899656085502      -0.958505200205546       1.581598764990536E-002
  0.759759072311929       7.701450396409514E-002 -0.364979543131981     
  4.550312061654727E-002 -1.971030785214219E-002 -0.329922127501023     
 -0.708170288502334      -6.663878128750017E-003 -0.200839594597728     
  0.361541323914508       0.360797246744777       9.575840952607025E-003
  0.406597895549384       0.211805991287566       0.827482860839358     
 -0.258565893607525       0.475940284385576       9.362447619180379E-002
 -6.809706555761630E-002  4.026724043485837E-002  0.545678952785030     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.17702661233183       -8.63278102301624       -8.00623623449021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.13196068273039        1.74030531636242       0.638961188554510     
**************************************************
     Configuration num.    740
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.359414428185191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11845272755393       0.330335715824379       4.439791783488740E-002
  5.252771630819329E-002   8.13366646946079       3.317363555965672E-002
 -3.654255826563169E-002 -4.177508145083227E-002   7.77437473219075     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18004498578224        3.26214192039328        5.02496492525414     
   2.22008353878581        3.15855109572712        5.03357192670153     
   6.25375665874685        7.19852008150063        5.11684793650340     
   5.90331273417369        2.75579675382003        1.13064243439709     
   2.12548936004563        7.10494176035737        5.00741727578929     
   1.82551210758272        2.72311206268880        1.19230168183449     
   5.89441407540622        6.94737294431443        1.23774666888785     
   1.79576071847499        6.65838020872659        1.01886524328794     
   8.10345294792556        5.04563469447854        7.01263389580642     
   4.04666606746216        5.00538709131895        7.07320701505661     
 -2.778265021692824E-003  0.871498955786270        6.91756045325825     
   4.02783684791943       0.985783100818532        6.98763139329864     
   8.10908422605324        5.18657883038037        3.10935804544742     
   4.01089118553607        5.05818346730648        3.11142810041084     
   8.00339245624585        1.03931771544613        3.03012903554465     
   3.96959542898102        1.01768659629287        3.13739009230858     
  0.324029366921582        4.48032481686311        5.03967084192387     
   7.56765899245196        3.05579817411749        7.21673092255314     
   6.19002448717262        5.48075646038532        6.66986525705537     
   3.61498892684547        5.30327236644142        5.10226597192668     
   4.52977299113014        3.12977499157851        6.77474829554943     
   1.90800242491365        4.49825935921226        7.25518619508520     
   7.52154449513090        1.23937130716957        4.98472733331979     
  0.243723162206527        6.99523150565729        6.68406515963687     
   5.76179526568747       0.650223721355830        7.36549219439188     
   4.24356705052531       0.501231780786765        5.03292729092345     
   3.75537652125895        6.95040424390825        7.45020079233786     
   2.11537472299436        1.37012403203262        6.71081379784463     
   7.86694035132084        5.59725512348474        1.18350504229203     
   7.82658579816360        2.98557587252410        2.79750834755196     
   6.20313995306737        5.47293062090256        3.50681735093293     
   4.42022993893725        4.69215043150815        1.16866538245013     
   4.44436192886366        3.25736340774665        3.44883179867081     
   1.83881484485925        4.56603256103909        2.84707499120639     
  0.316809560084477       0.591739925986608        1.09533637988560     
  0.538406668886133        7.01333908500807        3.34264662735261     
   5.82979088331920       0.568731500406964        2.76546780799012     
   3.75419221635808        1.36702458596114        1.13772275474436     
   3.67527973446029        6.88167874872309        2.75285933351766     
   2.12329301172550        1.32957927966057        3.36976560053204     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.084701182546     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.555332557262665       0.305453509919602       0.142572326870208     
  0.483058618519273      -0.552406900694005      -1.682103543175180E-002
  2.369136261519821E-002   1.05074388600180       0.199206911244177     
 -0.280195650674592       8.358465576485863E-002  0.259884768665432     
  0.473799796320347       0.828814689013929       6.148658816415049E-002
 -0.145342349976419      -0.414136148009552       0.121822244110244     
  -1.00852230742383       0.117391628303076      -0.565189139974709     
  0.512485342424218       0.713639282251820       0.884838285898971     
 -0.797394384247310       0.998029305459090      -0.118783665189742     
  0.362516959802264       0.259453556165098      -0.414939360890768     
 -0.563243655541500       -1.27124861679146      -0.655135482131741     
  -1.68591908454203      -0.310443011800834      -0.286552154389107     
 -0.351966042061326      -0.307374051501937       0.631678952014208     
  0.207088558039922       0.291410620149123      -0.221185399451091     
  0.494831216247227       0.767660567294974       0.866249888709071     
  0.403487268352151      -0.881516503046107      -0.536141764684663     
 -0.631450956094143       0.184386507550463      -0.178242353098140     
  0.579219979199059      -0.552189574505361       0.213252186341186     
  0.261098018325295      -0.528045653005586       0.336748638218686     
  0.143031116624512      -0.205557801138651      -4.362443838953929E-002
 -0.471368203755390      -1.728141205738900E-002 -0.616333170837598     
 -0.316979408631330       0.201238220999870       0.396369241189584     
  0.376976837139619       0.193693571711046       0.354315226638630     
  0.722666457558209       0.517282117676207      -4.984841644514301E-002
   2.03997353068221      -0.144851337198701       0.174436285745477     
 -0.283820633873090       0.216118379408901       9.719291159516853E-002
 -0.442400820597877      -0.906986405327753      -0.398282253576728     
 -0.417828872304199      -0.176340512796924      -0.333922961250520     
  0.165984902227433      -0.375372440062333      -0.152064067702305     
 -0.701482449401827      -2.751624425641927E-002 -0.164215369630718     
  0.314314564603101      -8.185653992577446E-002 -0.500361922361490     
  9.321737101373896E-002  0.330126298123993       0.446809986079339     
 -0.336844835762145       -1.32612022969231       7.010383523336317E-002
  0.810218583256600      -5.482763252394141E-002 -0.560433884521358     
  9.568965073875361E-002 -8.771580090740601E-002 -0.303018264079174     
 -0.835721791879456      -7.190887844037708E-002 -0.330390289195259     
  0.622311099579442       0.548306384531742       3.374408453028734E-002
 -2.590513656627671E-002  0.478190339525309       0.793513776837468     
 -0.320558625880895       0.135094606157075       4.525574568209417E-002
 -0.130280098047696       7.606832334348748E-002  0.327298889901123     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.02539197688239       -8.56574590172055       -6.54229482031356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.63354655163019        1.38129011937180       0.989702362469005     
**************************************************
     Configuration num.    741
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.359414428185191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10646807109068       0.551372359359417       6.448458385874398E-002
  5.223308233421941E-002   8.13728375188386       0.101345942167474     
 -3.624716155105678E-002 -4.143738692668802E-002   7.71152952200481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.32598577118886        3.30568615664738        5.10577726322350     
   2.36033790355227        3.02958878565594        5.05435890480534     
   6.41922635319369        7.37056945836388        5.10893756116815     
   6.00936157522209        2.67818641839068        1.25123158550569     
   2.30087680286717        7.12276631303690        5.07602558914086     
   1.90878787696111        2.59708895203726        1.21652331454720     
   5.90634025523860        7.01854768234952        1.25064521318184     
   2.01968532763162        6.61736427308034        1.25808045718222     
  3.858834188369138E-002   4.70517169104473        6.98930546508147     
   4.15153215456349        4.97277348985521        7.01068516333161     
  0.118794935338356       0.611448108489611        6.93182160767181     
   4.04023113618135       0.865218109971766        6.97914227531789     
  5.989748427618221E-002   4.72104809775390        3.18476349838632     
   4.15429651824420        4.94403856948724        3.09754910260514     
  0.184895339025896       0.617973654819928        3.12444652356808     
   4.06038787860379       0.902842701719049        3.16141261631044     
  0.343613308843742        4.32303875848007        5.11582466866875     
   7.84525265228416        3.02415972790041        7.35654795276854     
   6.20961527392166        5.51353959449805        6.65027780169470     
   3.73013832801580        5.24536584792254        5.09595214130340     
   4.51571971335070        3.06585491488143        6.57314770146373     
   1.93411920846774        4.41680745591593        7.41194384469501     
   7.75620168107432        1.49540088127425        5.04338918693046     
  0.594810913261946        6.95645667578978        6.69308053673164     
   6.07409835786414       0.701800845257205        7.26041050682550     
   4.39902678120965       0.493411445534484        5.02400429210733     
   3.94333862244477        6.81406907148717        7.36814183767755     
   2.14025346763265        1.13735422081111        6.55117488041952     
   7.91004910867871        5.72902486005662        1.29072546192181     
   7.72367758245616        3.06735735997935        2.83210188936724     
   6.33230115910213        5.49611625847195        3.52050925096895     
   4.56108088842697        4.56118220272548        1.18793781533896     
   4.39709461388906        3.05582440554835        3.51052714224250     
   1.92395481825379        4.40021498786935        2.90000106813780     
  0.478287230358400       0.347838867116871        1.20383824828529     
  0.502535111266074        6.90172458009091        3.49166342992961     
   5.91026507532808       0.467657326094065        2.83510582272573     
   3.85522014674820        1.23339744285209        1.21014446023143     
   3.82905223658492        6.81686774770045        2.83929053282997     
   2.22909321206361        1.13053685822865        3.48562381294591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.421727341905     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.631539390316699E-002  0.783391054835667      -0.100102852705236     
  0.203924856242978       0.426069654742377       0.218990184749300     
  0.267660139784059      -0.171084846993119       6.203895164362967E-002
  0.185873555191080       0.254171101213824      -0.391299859614958     
  0.449036025160024      -4.828964607903317E-002  0.217320036862257     
 -0.889067240985403       0.588574784773932      -9.813049589921069E-002
  0.243579543806464      -0.871429959448924       8.558912109757245E-003
 -0.819461664077150      -0.631762533560555      -0.300075926961925     
 -0.144685001987960      -0.133586117883178       0.745456919840816     
  0.414878660278228       -1.11858176158562      -0.383855877806590     
 -0.478563283180271       0.770113547341729       7.895071184030518E-002
  0.959967742442337       0.181262918772237      -0.699828619156079     
  0.210635140757547      -0.216694019822267      -0.675774526537153     
  0.105743161803185      -0.328812422701562       0.835876694251893     
  -1.05637597489566        1.01643003858798      -0.316517093701971     
   1.07805184253647      -0.347439712670555      -0.252904220216020     
 -6.382835066444735E-002  3.105536221823161E-002 -0.303997480493829     
 -0.240162517451535       4.972745175777762E-002  0.231459256982767     
   1.02205882349247      -0.168429127262443       0.292999626507671     
 -0.169475327876174      -0.200416478757127      -0.303000574070715     
 -0.601461366158768       2.258437617024864E-002  0.558800116340005     
  0.269023214237059       0.217990751240034      -0.212254135363387     
  0.321535082537177      -0.864865568450363       8.979335419805927E-002
 -0.253276599676328      -0.874425380385160      -2.906904959561561E-003
 -0.621889475146914      -0.127079993507973       0.220538647287396     
 -0.595564944491179       3.222035812745738E-002  0.559213203723624     
  -1.07614500304237       0.699475694732041       0.372903622704088     
  0.665745648834684      -0.233201091087655       0.683832733127244     
  0.269595065796282       4.886525943864002E-002 -0.298878635815218     
  0.510279798688056      -0.519355169576996       8.660943923756541E-002
 -0.852658463913289       7.992350075527574E-002  0.154152715163542     
 -0.220254397711584       0.620201591460212       0.409877472040849     
  0.409428458922434      -1.288728144270290E-002 -0.335569368671011     
  0.592323613203989       9.661629892015311E-002 -0.456931815409206     
  0.291060031128192       0.337495189079174      -0.188704635957790     
  0.238405056392347      -0.391707334631576       0.266495477230112     
  0.478744981421384        1.02277934704176       5.197614922636705E-003
 -0.135568508580948       2.600307348342774E-002 -0.279385789439995     
 -0.461323743525300      -2.790328085780183E-002 -0.334837801544406     
 -0.626431266615688       0.102683230306023      -0.191731945523632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.15711153354889        4.86540291557041        13.1665867749293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.6669185832129       -6.54865769304865       -5.32501925877146     
**************************************************
     Configuration num.    742
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364026794888352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10508165023134       0.550577592095867       6.533376509460741E-002
  5.222947222497376E-002   8.13321503726994       9.647123942812273E-002
 -3.624354210368555E-002 -4.143324921091600E-002   7.71075948994823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33626387234408        3.30372548779854        5.10629628883273     
   2.35535685269873        3.01913891438133        5.06245001098548     
   6.41724167497258        7.35837554677323        5.10648268419136     
   6.01380926624746        2.66502069844828        1.23810510669842     
   2.30878304709835        7.12603375646557        5.06941711417246     
   1.91244008917981        2.59206124528048        1.21543887901421     
   5.90429937708740        7.00605162225443        1.25320664584105     
   2.01684276805076        6.61416262777965        1.25331790917921     
  3.729917364274569E-002   4.69366990264374        6.98654320932283     
   4.16077779382353        4.97574070146440        7.00795042840569     
  0.122110436180644       0.636328275746358        6.93540875948144     
   4.04902950919745       0.871175055816616        6.98961198292791     
  6.660661459415104E-002   4.72725201905136        3.17053056541761     
   4.14573686472204        4.94201962285482        3.10888262269336     
  0.188313442151077       0.618340335447063        3.12667602277476     
   4.06985447286676       0.898927560977250        3.16279998417498     
  0.339221453450763        4.33291324068687        5.09631466830172     
   7.81585327366928        3.03607935734525        7.35350616495667     
   6.22304322182783        5.54138278342490        6.68267631633804     
   3.72018102734231        5.24327570345682        5.09613324955985     
   4.53417346695655        3.06867035430976        6.57704868354164     
   1.91040980803764        4.41788257216895        7.38784441680580     
   7.78637553800395        1.48315603515463        5.03859211736467     
  0.593815517539604        6.95800715151273        6.69612844817600     
   6.08421493494679       0.715108911017131        7.26568981895708     
   4.38516882380098       0.492813370815996        5.02307193819805     
   3.98182286324233        6.84075190531877        7.38377712012984     
   2.11868950398237        1.13722541760131        6.53935864070463     
   7.90954261258795        5.70247837169741        1.29726642070578     
   7.73895482776675        3.04441753911482        2.82828055332986     
   6.34090024550414        5.52961475699963        3.50595121793656     
   4.54086816342841        4.56210100025894        1.16374525626508     
   4.37229096808397        3.03018689288090        3.52421761472942     
   1.92924674986913        4.41164442787165        2.91114084899423     
  0.457061532387027       0.344784127206556        1.18373003214611     
  0.512782490169524        6.86837993722770        3.49841744912263     
   5.93637783916888       0.426224931737591        2.83604432905110     
   3.83499121777595        1.25397551615837        1.16666546821405     
   3.82609035634564        6.83199489447626        2.86162511589588     
   2.18201923885944        1.12123663383457        3.47418260428370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.340179539096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.634730961440371E-002  0.668531520983804      -0.134398172771121     
  0.126727591038697       0.505492000844176       0.120515923709280     
  0.413596157490519      -8.722244382548255E-002  0.161425137384163     
  0.166009396840019       0.385153303985158      -0.333140713933872     
  0.176556229147275      -5.749568615758048E-002  0.307307821081907     
  -1.00651040904388       0.768940802206594      -2.511762390853824E-002
  0.434855305232169      -0.992806064232972      -0.124889591024384     
 -0.849091318511857      -0.599139972332076      -0.304309412784511     
 -0.198922175100742       7.749327969049286E-002  0.695696976755345     
  0.364962534568581      -0.897273991674951      -0.418341190941184     
 -0.478093214062588       0.101921131535250      -0.136634970128948     
  0.806088363437293       7.335116969968888E-002  -1.15764765842066     
  0.219598945531213      -0.190609158575281      -0.510583249807639     
  8.113383463887176E-002 -0.317825031354475       0.631563852167769     
  -1.04199666238407       0.529097065611613      -0.457838348962842     
  0.578585895550602      -0.318229813218525      -0.358275273065661     
 -0.140576309441639      -0.110787453443994      -0.119100823211233     
 -0.169308098952886       0.102973445764022       0.168172559046977     
  0.908387330120720      -0.348300692800158       7.033702030101743E-002
  1.002630630786798E-002 -0.256412049266869      -0.212296824170274     
 -0.599641270975804       6.446001422236391E-002  0.471491765243614     
  0.535600621842827       0.104829526461739      -8.159966023122624E-002
  1.549532443777047E-002 -0.605909181250747       0.221283867411955     
 -0.214567569970491      -0.703635950601454       3.794001158408212E-002
 -0.669812266151159      -6.571274451142635E-002  0.204643094109759     
 -0.495898195584958       7.288142082870222E-002  0.576265326813074     
  -1.29955423494991       0.349714646856448       0.221528683266745     
  0.912705989270472      -0.149647804003575       0.799039064013653     
  0.334287175463201       7.948847700443697E-002 -0.387782097932054     
  0.312813022853128      -0.344455007631129       7.526235996984404E-002
  -1.02996749893543      -0.208231637912063       0.190782127518832     
 -0.176581978799020       0.514550669503762       0.842730965842445     
  0.543079366361329       0.177683525977783      -0.449224271421757     
  0.693669794529437      -1.689519535914243E-002 -0.621723159882341     
  0.378822761743399       0.337747474290452       9.577185399549136E-002
  0.211325248875237       7.540250536495907E-002  8.539535759188602E-002
  0.101001662301932        1.44857500600498       0.113968552035331     
  9.626744425014501E-002 -7.674570957746667E-002  0.505293663562873     
 -0.480850520310746      -0.178016777900894      -0.445736063987093     
  0.311885350456255       9.690475908290112E-002 -0.311085388070457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.56614105305998        3.20795773465165        15.2393757840997     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.5053446599316       -5.41012204903907       -4.73155350328755     
**************************************************
     Configuration num.    743
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364026794888352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10347539330462       0.547731511311644       6.562507777829811E-002
  5.223880827325646E-002   8.12972450520458       8.962438863208493E-002
 -3.624050081800163E-002 -4.142977244382316E-002   7.71011246093882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34646536774995        3.30169623530066        5.10583458127408     
   2.35101494990632        3.00905149657839        5.06920539192795     
   6.41625159408300        7.34541727631819        5.10216445498917     
   6.01829196288281        2.65132316303589        1.22393112006262     
   2.31714512299435        7.12971483597284        5.06170739975635     
   1.91439756640802        2.58821740414148        1.21354249800862     
   5.90316786736359        6.99161777579887        1.25373862790607     
   2.01298992199956        6.61125374558407        1.24613374095050     
  3.557448084964327E-002   4.68324334430237        6.98541952471051     
   4.17193973367277        4.97422428331882        7.00217542405814     
  0.122538711652532       0.662009750012513        6.93813150971991     
   4.06057577322638       0.877179924572054        6.99356815648352     
  7.498773797755257E-002   4.73385107112334        3.15318961624914     
   4.13586815643248        4.93790627290348        3.12072967040741     
  0.187784925373036       0.620299301675412        3.12599521682378     
   4.08086530962961       0.892223260597292        3.16164550997179     
  0.332268431334983        4.34078291656116        5.07624850413806     
   7.78636070147933        3.04857536909381        7.35005219225954     
   6.25032285087693        5.56454210137601        6.71204341266028     
   3.70984660121009        5.23543435191967        5.09281222204881     
   4.54322412680939        3.07193677120757        6.58624628026346     
   1.89088224248056        4.42101011021234        7.36077308107722     
   7.81491091604253        1.45984894066424        5.03784257786799     
  0.588439446880324        6.95003257475017        6.70003774010859     
   6.08564606896978       0.724081381942173        7.27424544020353     
   4.36468618836494       0.490669738242553        5.03043912741452     
   4.00022264562701        6.87142514144723        7.39908961203885     
   2.11030935440062        1.13469306276663        6.53917297056773     
   7.91431047497446        5.67665827833595        1.29480965931691     
   7.75968408556180        3.01363042695922        2.82546389797009     
   6.33607273068249        5.56178139663287        3.49069420706868     
   4.51931987567428        4.57054814034534        1.15128076899333     
   4.35707984517753        3.00562687027885        3.53135891294375     
   1.94335646451376        4.41994281471101        2.91328678006118     
  0.443945149301395       0.345330319763140        1.16311908212363     
  0.527952638324411        6.83558925478221        3.50460383471139     
   5.96220858071108       0.407403907604627        2.83677547511790     
   3.81762186579942        1.27042404147923        1.12902991889733     
   3.81791769140425        6.84275002427044        2.87491523230705     
   2.14175760000187        1.11115993099951        3.45834992426871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.241924519374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.135355785227286       0.524050154151389      -0.179229045104999     
  5.354151686741330E-002  0.548297063363425       2.991963570299020E-002
  0.530656426219589       2.120057409220090E-002  0.255394730265236     
  6.830420924192868E-002  0.505736284662981      -0.227810119751927     
 -9.586195059841134E-002 -5.980312769316729E-002  0.434721674853842     
  -1.04482456460238       0.895658983530629       1.401232380849239E-002
  0.535203334912868       -1.03532386885908      -0.194635868099027     
 -0.834178561618449      -0.552964961110693      -0.351855817827449     
 -0.110553415215550       0.283416382368958       0.578333383298382     
  0.247167663892435      -0.542794484146863      -0.330711092060410     
 -0.399907054932259      -0.628645597542280      -0.320203116481716     
  0.637243683143205      -4.007936967973278E-002  -1.44954515656117     
  0.145801055642165      -0.162961328241240      -0.308111699139855     
  6.349246463090406E-002 -0.271641495941474       0.411902020723354     
 -0.987817245484266      -7.234925352515255E-003 -0.543388379799658     
  0.184325515477275      -0.259301968163954      -0.387631048775503     
 -0.202104414177669      -0.269970080045723      -5.107111318585562E-003
 -9.145624440342605E-002  0.129156889748762       7.589365800603136E-002
  0.528665728280021      -0.467862893885390      -0.127849872957476     
  0.185689950084270      -0.289906677277337      -9.732504897369104E-002
 -0.499894460168937       8.297240785002796E-002  0.333501202966947     
  0.790220428632535      -4.344228287219616E-002  3.488692695932874E-002
 -0.279927140746639      -0.304086546325722       0.288929309128368     
 -0.187774001065112      -0.420924264262924       4.666976439260976E-002
 -0.676212394558098      -1.467876497925388E-002  0.164294699409802     
 -0.315322534397085       8.716753584660643E-002  0.508829010929893     
  -1.35159299888277      -0.117793225572104       2.793064183639110E-002
   1.01592867635477      -1.773913268196438E-002  0.802775525857170     
  0.337203475069909       9.526187360611933E-002 -0.333615062649388     
  8.841393650209943E-002 -5.284674628288801E-002  6.278063422643602E-002
 -0.923378487107900      -0.495771558747811       0.178675529680133     
 -8.315771056278191E-002  0.390255364889730        1.04974537209123     
  0.635760397678897       0.327334933613448      -0.479965195196312     
  0.619406515480447      -0.110082159162277      -0.694962579851575     
  0.399378896100290       0.354605409918249       0.391026069294141     
  0.123796394985795       0.500734199699731      -0.107768087085166     
 -0.100439947947326        1.66624946111632       0.184725939612186     
  0.288470563492358      -0.118136062576467        1.09199430645001     
 -0.429547744695874      -0.252994496275818      -0.478402229723391     
  0.972883738835999       0.118943440518288      -0.344846829913585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.35033811426514        1.46068156006002        17.9934169758427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.5706183496466       -4.37152219911170       -3.92222786175963     
**************************************************
     Configuration num.    744
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364026794888352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04480297303978       0.367645270042357      -2.234313379285541E-002
  5.185294191799147E-002   8.05622908089489       7.029772285657515E-002
 -3.663140413830685E-002 -4.187664914947287E-002   7.79327655894408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40503949450248        3.00787711286483        5.14016877420798     
   2.49742289334051        2.85078876983287        5.08631514380688     
   6.54778893200557        7.00159875601320        5.12600258913504     
   6.08923247810850        2.57226889668963        1.24537335721680     
   2.40887290823406        6.88005804815765        5.17531561066262     
   2.04437252991598        2.40730452195256        1.20931862408968     
   6.10505581422080        6.80751973764648        1.17852658582349     
   2.15243445322696        6.30230933173930        1.24273388873843     
  0.230647551845953        4.53703481555807        7.06221102181152     
   4.29569271620112        4.75738934591868        7.07530745754688     
  0.213495522484315       0.589322246535597        7.09501499324663     
   4.28314376789949       0.712760540473147        6.97593377758225     
  0.285048351654144        4.54237884191974        3.18113152072844     
   4.40629056040351        4.80488544210384        3.18406065881146     
  0.207011594764605       0.511880684785680        3.24621178972598     
   4.20513679829864       0.841371171873750        3.10456118843502     
  0.493393666571998        4.16398632902157        5.08795449342461     
   7.92150838135226        2.80346552325546        7.36212878702913     
   6.41656385455929        5.19345539061044        6.71268815024283     
   3.78090474818627        4.88482716569547        5.14178838831045     
   4.55374782282751        2.84829889026633        6.78270213063152     
   2.06404412379947        4.27786207187252        7.43565798386612     
   7.95007487254971        1.19463350749008        5.12364047218173     
  0.574308494229469        6.64877790328725        6.77877881833616     
   6.18054472922391       0.515319823304956        7.27596988299472     
   4.61132640579968       0.503282869059999        5.04019201530582     
   3.87035567809084        6.63528829116769        7.35988777998802     
   2.36394317372593        1.04539369112595        6.71559834450945     
   7.94838397039269        5.24576104054340        1.26108071065071     
  8.262161318794963E-003   2.41689032588972        2.92065815999330     
   6.54615341321688        5.19170921649248        3.58543929834759     
   4.80103671962219        4.62194709701727        1.23037754224319     
   4.63513772406123        2.91684294253539        3.45424908599561     
   2.18437362179060        4.33906236155900        2.68132653068539     
  0.549653340577601       0.162412039949677        1.21172171161963     
  0.512687941443375        6.58242503827438        3.61064473243526     
   6.16861196819435       0.616850615396916        2.82407061337701     
   4.01004364825247        1.02108690088699        1.15933849293702     
   3.96809717922908        6.65056838484938        3.02226466382217     
   2.28771139699946       0.932821840033849        3.47291523566374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.375825027506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.496693263271755       0.195381449527742      -0.132193797788278     
 -0.412016145726680      -0.438820076744274       0.153269636957399     
  0.348217034779930       0.366768176468062      -8.590949210791277E-002
  0.704786879983679       0.464302133236041      -9.944413113021927E-002
 -6.159560620318072E-003  0.450299262503114      -0.176155387335447     
 -0.699294143903538       0.142776771246192      -9.742320874547318E-002
  0.398703053129662      -0.438284985043933       0.525652600234735     
 -0.456949536331742       0.466316823144455       0.162476296983506     
 -0.236226164724955       6.174122132141960E-002  0.307923789065805     
 -0.121169676796461      -0.377564737789369      -4.332731942224272E-002
  0.396684150004947       -1.52032745066419      -0.497313976284549     
 -0.814391474139467       0.429727305671083      -3.805905498640483E-002
  0.263550758297185      -0.223461896979348      -0.316310974188970     
 -0.660158159259002       5.407721321705976E-002  0.294831185973045     
  0.439549675147432      -4.713697146764508E-002  -1.05780118643432     
  0.589264670446513       -1.28149632080455       0.861781366873026     
  0.630515563578713      -0.309423484928966       0.600538023979166     
 -0.201456153210084       1.332045262984322E-002  0.472527672431707     
 -0.630691554282553       2.728612620608495E-002 -8.415935049697217E-002
  0.397879683598359       0.501422997368847      -3.347981330374764E-002
  0.351940898955684       0.359309913633239       0.150192540154042     
  0.730815193464013      -7.937932364958865E-002  4.327248257976962E-002
 -0.252930977942639      -0.286514410094239       0.331036938114148     
  0.123679972527809       0.532913422752099       7.677514688703045E-003
 -0.385715510673572      -0.274776597211624       0.385979996375089     
 -0.424616908902068      -0.183670083797419       0.206836085202323     
  0.369387398264226      -4.680770587408467E-002 -5.595481707527240E-002
  8.417052490190036E-002 -0.316260327164264      -4.435529486317437E-002
  9.205399829732036E-002  0.464630686543109      -0.468736127713647     
 -0.446056500202652      -8.267648188954838E-002 -0.527709643008057     
  -2.01863260167790      -0.217441614461953      -0.121812975816795     
 -0.169497959339010       9.797691762995392E-002 -0.160884353787541     
  1.010294063235706E-002 -0.146477903194144      -0.260485382444951     
  3.793723438626696E-002 -0.234554305046806       0.530760947246692     
  0.147406764878398       0.483377592038545       6.280798619367496E-002
  0.468257571963817        1.23279895768502       4.458501444185548E-002
 -0.316299085213236      -0.381699923671702      -0.356771134723672     
  0.182342406523851       0.258381586371862       0.115422437053103     
  0.182643331538424       0.144398826413640      -0.523838267043234     
  0.679725524277953       0.190862312020739      -0.107648620055942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.56003610496901       0.725920572283716       -1.45635096732222     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2122968933216       -3.98275663959618        6.70727644469127     
**************************************************
     Configuration num.    745
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364026794888352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04510011667985       0.368994102528846      -2.580267367025240E-002
  5.182385085384889E-002   8.05225162293126       7.101118390660910E-002
 -3.665787563655615E-002 -4.190691109743776E-002   7.79890833069205     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41483636312994        3.00128816963404        5.14691760714955     
   2.49371691171387        2.84705953072300        5.08378924128851     
   6.54348291537892        6.99509250679141        5.12029805182292     
   6.09008543338999        2.57423560733332        1.24778752480336     
   2.40315348806049        6.87975046867383        5.18349809336360     
   2.04819135437078        2.40432625284190        1.21030752606150     
   6.11105974505548        6.79757166632228        1.17778440225025     
   2.15795764984699        6.30098639867336        1.24876184781956     
  0.220808809416459        4.52869482229923        7.07117571304077     
   4.31077303375844        4.74237181446112        7.07203607222310     
  0.223945260251894       0.586778292594273        7.10820248179253     
   4.27437623845081       0.694330485360613        6.98072302546860     
  0.293452167642299        4.53778779141208        3.16314245017411     
   4.40106522139453        4.80622686851272        3.19096801327236     
  0.212140893854720       0.499630736076441        3.23954859774225     
   4.22339474542832       0.846754069151215        3.10087837221955     
  0.502670468459774        4.17242384684097        5.09085611055675     
   7.91339814744613        2.82074039771110        7.35190091155574     
   6.43823748646230        5.15576009941597        6.73670862618913     
   3.76114920086635        4.91053767200660        5.14964682558552     
   4.55427650917231        2.87770929913461        6.79287398594453     
   2.04225007378817        4.28158562064230        7.39192551844107     
   7.96606926341859        1.17235459273974        5.09174122936738     
  0.555191627654875        6.63483856100754        6.75045372569183     
   6.19396394149995       0.547530356988917        7.28963073645856     
   4.59065290156320       0.494152356984339        5.08144129925738     
   3.88582269389225        6.63983496670870        7.36941072043778     
   2.36256331671730        1.03263962652579        6.71811232003959     
   7.97079549993900        5.23440769691632        1.26364413208802     
  7.694267431481028E-003   2.41012784063074        2.91807812530930     
   6.55629040786353        5.20192129472162        3.59622067063485     
   4.82930724178606        4.62868124951170        1.24225938727744     
   4.63816272379967        2.88055221960200        3.44026590205827     
   2.19113570715375        4.33868194605432        2.70446537828653     
  0.542060377728700       0.205493198446416        1.23591073253396     
  0.512811903134298        6.56121055515985        3.61489761466835     
   6.17696325475489       0.619550531128653        2.79801725452455     
   4.00591982261871        1.01749244500436        1.13626111620839     
   3.96945481632283        6.63195519343179        3.01034774095956     
   2.28849654848231       0.943359367743229        3.47382289418362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.258024048628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.597550822509692       0.157085670451699      -0.168334039816954     
 -0.442965143316140      -0.328115703136076       0.223156213732131     
  0.450322480504139       0.308794514645597       8.109591474312039E-002
  0.802681943963928       0.421259425468369      -0.225753803611375     
 -6.312162993827930E-002  0.432579946868498      -0.181858940912296     
 -0.713811007913370       0.188501839577388      -0.131178329181015     
  0.359760416050758      -0.349080966711308       0.439760705902920     
 -0.412826843234907       0.419135025379378       5.368726956987240E-002
  9.156532541332134E-002  1.698816628588884E-002  0.123500422789765     
 -0.280601559345110       0.180367810865655       0.113505337961794     
  0.169785874537584       -1.28834028241909      -0.743416025507694     
 -0.536581359825518       0.586680313688051       0.184857429675556     
  0.142850477958555      -0.319933255169099       0.279022099279203     
 -0.512422433418884      -0.365093464289088       0.284644996346521     
  0.443465688172803       7.796635182786321E-002  -1.04436771761843     
  0.255837105520464       -1.32611542864036       0.888372379083794     
  0.528409012001798      -0.422702089638223       0.428958632365590     
 -4.996095629693694E-002 -0.274935646589188       0.411905648274731     
  -1.16361772903970       0.298554600732317      -0.304006438083266     
  0.616426987106646       0.231397355223632      -0.184660315133338     
  0.339748280708054      -8.123138242705849E-002  2.098258376697965E-002
   1.13970854691352      -0.131899934375243       0.469678208718144     
 -0.369718589633875      -0.169896617020410       0.609660979688102     
  0.116371891006006       0.632946723518137       0.365376583949759     
 -0.512739370297582      -0.406769662584379       0.331956093944907     
 -0.237908724865515      -0.218443397440429      -0.278005703129841     
  0.342303098700364      -0.296599420421424       2.374578308757591E-002
 -6.185643219676911E-002 -0.259511564044769      -1.088227499555310E-002
  3.491724074447815E-002  0.583546652925441      -0.609326112729784     
 -0.427755926132851       8.055890123742153E-003 -0.483260366323741     
  -2.08950297231991      -0.323298920693612      -0.231268087070407     
 -0.324770689335857       9.276785965826206E-002 -0.189652087412763     
 -1.357203045617205E-002  0.371352270399126      -9.528167992966151E-002
  0.141724515945961      -0.260906454891881       0.267189052138223     
  0.350254476856699       0.130053828737455      -9.302828650442792E-002
  0.512130074824024        1.41756988960751      -9.793363187410653E-002
 -0.394761012037942      -0.516913184070481      -0.124207994213307     
  0.166903149180254       0.239871711464778       0.281041865686462     
  0.152255483980675       0.461023453806876      -0.498583707206925     
  0.822674169821514       9.594449629987048E-002 -0.209958248342280     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.95072987151874       8.354143190322590E-002  -2.89992444773721     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4029909388144       -3.59498371297825        8.44704885513780     
**************************************************
     Configuration num.    746
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364026794888352E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09064562729844       0.367897340563485       0.105100736632603     
  5.333358702554374E-002   8.19038210163314      -6.081646560216997E-002
 -3.634907988948803E-002 -4.155389893664654E-002   7.73321249645723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.57516623924960        2.93753032611862        5.02942157530841     
   2.73369880675907        2.67104429358817        5.08730271196018     
   6.70437311305398        6.97195498536597        5.18044347307382     
   6.26225228241019        2.37096512761120        1.22329986426833     
   2.61146792994770        6.88786393329234        5.02041945192435     
   2.11524917489880        2.35310835197163        1.23327116282349     
   6.22474609007942        6.67367731550300        1.22850741521271     
   2.15738680532710        6.33621007671551        1.17846858926551     
  0.363949832739556        4.37613544926653        6.88184618470689     
   4.50153406088833        4.69157781074192        7.04093652992469     
  0.380604587228466       0.381195983353099        6.95716924420322     
   4.40457359035194       0.525477619470868        7.08190196867051     
  0.452741116680052        4.63305355460240        3.14837381985021     
   4.38187667927006        4.70785595176129        3.08747715930304     
  0.406036639285712       0.412351852329665        3.13941270854708     
   4.43961088970864       0.582177798709424        3.18629319092544     
  0.693216944730294        4.00348334789132        5.02486203063856     
  8.442336869513015E-002   2.25384863539480        7.33056486042010     
   6.58506460172723        5.11906046329477        6.63874547848349     
   4.07705253038530        4.93314414190234        5.04801763272584     
   4.84863460022770        2.69849966819620        6.68775175937200     
   2.34225016424728        4.19327047202823        7.31112092760326     
   8.03036631554191       0.967634248484000        5.07585813147198     
  0.646137249210019        6.62310659192752        6.53769848720024     
   6.24898058876835       0.335212747369227        7.39356719474602     
   4.55348617937708        8.36271641305991        5.11771198336559     
   4.29364518214906        6.51274739798288        7.25643783532875     
   2.42272556732238       0.807324213637055        6.75358758930329     
  0.232587809790319        4.80698477724482        1.06882037685549     
  9.607558694119233E-003   2.24108658552361        2.80163027235192     
   6.72694120012980        5.29806067767558        3.42284000811384     
   5.00100649204003        4.34303186021417        1.23840846169968     
   4.72087535688419        2.81114639059542        3.48621065317385     
   2.31115903932612        4.15728623420606        2.76882762796490     
  0.562893747393222       7.173110394307050E-002   1.23665183162137     
  0.960557792934113        6.60939793589182        3.31668118587933     
   6.34654058064007        8.44570055486961        2.88879349886106     
   4.11211109854090        1.00763175715551        1.26104185457252     
   4.04082046088137        6.61164595827914        2.61386973744949     
   2.55362898387764       0.896174227329611        3.46229385643192     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.264618968307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.551523718888116       0.358379183718892       0.146196862068932     
 -6.097961477760632E-002  0.436399355352629       0.293509727906402     
 -0.297638949167938       0.405405369706285      -0.415429375118023     
  0.518478952706975       0.246250196327897       9.675695669864087E-002
  9.200055104178968E-002 -0.138595972800235       0.256989050014410     
 -0.316475070547734       0.188159132829242      -0.292919078334778     
  0.558968297927779      -0.641514736500841       0.104120193831187     
  0.161925977439496       4.141246644910986E-002 -0.872943950187747     
  0.872012300685575       0.356908210611290       0.947383451637624     
 -0.105652155848686       -1.70105212888689      -0.561068402468418     
 -0.256105709894210      -0.227200382135272       0.118602106256992     
  -1.37611050043608       0.450413651154572       5.767168748374978E-002
  0.470727821785089       -1.39013055406253      -0.792139759463167     
  0.353417448406089      -0.310502723271684       2.963744583907169E-002
 -0.127461800312513      -0.699165820344244      -0.496074689404182     
 -0.815389851183164      -0.107045344592944       0.109808109922902     
 -0.192038937204892      -7.595430026876158E-002 -0.137648280641862     
 -0.350107518008595      -8.450585377338604E-002 -0.228590907761775     
  8.271384491419490E-002 -0.479279359384811       3.655823795657447E-002
 -0.152381607764116       0.192126047015435      -0.433094297529103     
 -0.241177709948773       0.579078722570273      -7.200805336839879E-002
 -0.154344886413709      -3.528788680275875E-002 -0.189282014721577     
 -0.141486292605765       1.151253121710222E-003  0.932446273787652     
  0.408206443208669       0.487613232115452       9.867650414635551E-002
  0.671943966589986      -0.321431419760691       1.203962992548492E-002
  0.851101681476054      -0.141966819259998      -0.775064333572327     
 -0.711440723722125       0.945761849935282       0.602071093294830     
  0.628153970987016      -0.244045434049873      -1.418575591804512E-002
 -0.531774363694176       0.491812511260022       0.406021028926156     
 -0.250787615558454       0.374618957031792      -0.136402417351162     
  -1.05682701906627       4.900949495282273E-003  0.548110400588956     
 -0.358406602054769       0.820984032496665       1.723064862456317E-002
  0.507690266742788      -0.191307420474748       6.809121903028090E-002
  4.015443727345468E-002  0.385003048700595       0.232641483277972     
  0.540153256640690      -1.453123159741467E-002 -0.419165844920594     
 -0.308705341367285       0.841253136895439       0.377317684860252     
 -4.570400877169513E-002  8.674386881283253E-002 -0.106328831591645     
  0.541542080042424      -0.143875325235532      -0.279942172482147     
  0.356247211678920      -0.497950051160221       0.734524860278052     
 -0.425127474880250      -0.152747587894734       4.902319112555025E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.243220048167849       -18.6756499292916        3.60581065508740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.37812445201098        10.4080270726198       -6.89168183715590     
**************************************************
     Configuration num.    747
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364933278393901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17175752333269       0.466917336805899       3.028292949090233E-002
  5.393609984044171E-002   8.19832858630411      -0.178924517598569     
 -3.614769783782296E-002 -4.132368102060167E-002   7.69036876552382     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82253808885207        3.04556220439783        4.95250418083219     
   2.69614889291607        2.68989130785556        5.04110719307899     
   6.85503524081152        7.07425972983246        4.87810294344836     
   6.33709448267521        2.45545779936520        1.07478295689368     
   2.66946125039666        6.80098740665654        4.88985782682291     
   2.20922175460408        2.25979277120700        1.16190496677179     
   6.36128274837802        6.57910056975521        1.10700314549419     
   2.39830443679681        6.23481781145478        1.02289150922023     
  0.405856479121242        4.41436190880556        6.90695058879540     
   4.47132517596339        4.52989913804185        6.82888188137564     
  0.441423035442697       0.241436397886334        6.94682537317847     
   4.47763210859097       0.539523627302556        6.93405858659879     
  0.430149220966658        4.35877885025958        2.98125705153264     
   4.57411018641100        4.64795408580068        3.06498250576680     
  0.398810160069558       0.285749266637664        3.08020418632016     
   4.49039090297065       0.552503289823954        3.07114455878118     
  0.653186231812588        3.93557598063117        5.01288774271522     
  8.562291575902445E-002   2.12168801216456        7.18559229809369     
   6.71055402017746        5.28738160447159        6.59128533116694     
   3.96693204905849        4.84556408496226        4.83964501593208     
   5.06331157853541        2.73657227069080        6.61640253840819     
   2.38620230301939        4.15664575658988        7.24213270919790     
   7.99741988682364        1.02166729974626        5.07327271722492     
  0.733038962966701        6.63693749689495        6.46222056323948     
   6.42426782582409        8.39768924924525        7.21628132725547     
   4.73395790938295        8.21173389111410        4.75340711612046     
   4.10400579414723        6.51210391733670        7.02266700408573     
   2.64872027956284       0.807641014721232        6.61464256993308     
  0.205109832845299        4.77721675548299        1.05201018146585     
  6.108949852247068E-002   2.24556606861657        2.80768127922092     
   6.67071620051222        5.05696489063502        3.37180680674676     
   4.90327118251575        4.48098244275145        1.10213758780254     
   4.85288361377206        2.75734155712379        3.31094312664878     
   2.25235852900380        4.18293929906342        2.64473595853287     
  0.909900842493323       0.107399483482096        1.18141905718437     
  0.641074073188366        6.55790927311472        3.23600456016935     
   6.40146360625963       0.359012334003192        2.70822176188874     
   4.16338432973573       0.869221829334155        1.14038920921861     
   4.24531630976584        6.51419699904618        2.56707201365511     
   2.56023002297394       0.818739661265613        3.47938581997651     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.202053616042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.297113327354473      -0.174854375611753      -0.157247990461607     
 -6.883612323241368E-002 -0.389031647285980      -0.807303926543972     
 -0.213294921833127      -0.357213707289935       0.388376667086652     
  0.315386651954170      -0.436523609292347       0.715241987742047     
  0.120957575048772       0.592578399477803      -0.277940650585011     
 -0.348265665139267      -0.193441020610819       0.155247532260068     
 -0.405357794473848       0.258515219772385      -0.511672590345691     
 -6.421517888520205E-002  0.268595711104584       0.282068794511172     
  0.111056595479871      -0.200728947973223      -0.828865655094232     
  0.418615950484433        2.10798175079552       0.452878797997099     
 -0.802920928921034        1.31149987275322       0.133329768543693     
  0.883769124775776       -1.00962737690919      -2.779004610310288E-002
 -0.695252622063540       0.362408389185890       0.373662859292078     
 -4.123361315512725E-002 -0.189828765569731       -1.47416627182301     
 -0.311868303646094       0.473836471678933       0.188582182544470     
 -0.189415515449927       1.504279593523830E-002  1.966306577765953E-002
  0.460910879131471       0.346295451546441      -0.244580448549681     
 -9.236002792261461E-002  0.528997592213261       0.517713400176585     
 -0.134200556612228      -0.633989950233077      -0.183070378288951     
  0.159434854755882      -0.431048261281743        1.37761019761421     
 -0.697353071859582      -0.391632706855537      -0.264023400243457     
 -0.374109193323697      -0.380672444934820      -0.339931975081327     
  0.701833260129185      -0.582175914097397      -0.392798834788760     
  0.907718841919138       -1.04211645254223      -0.294579793078343     
 -0.320730970121657       0.355044077839114      -0.557180307864174     
  0.352545959221784       0.316721912782372       0.991241347359179     
 -0.240916535864194      -0.612012537700647       0.127431277981248     
 -0.854468242454796       0.309753617479176      -0.371540111688572     
 -0.195316605397649       0.170999919902565       0.379805043098337     
  9.047252140278846E-002 -0.437330527248460      -0.498689003118503     
  0.299214377331421       0.256101140728744      -7.023024366483627E-002
  0.276726956578997      -0.588595321388310      -0.378040208113548     
  1.314577853126466E-002 -0.126601862864460       0.315617765093642     
  0.835913537052650      -0.112754304250357       0.245774971496949     
  0.220042382308523      -0.268222331653862      -1.581051767902086E-002
  0.596977466510448       0.278279679007594       0.196365683775756     
 -0.133100153430336       4.273450913488394E-003  0.276221908177491     
  0.128972702453549       0.531799414148790       0.206592293645156     
 -0.461702062151343       0.206754660279292       0.523961763798687     
  1.567636407494902E-002 -5.515346126455044E-002 -0.161899519017823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8363585271600       -13.5605176596338        3.12321479555594     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3371974172776        24.0963972738810      -0.679217923846700     
**************************************************
     Configuration num.    748
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364933278393901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17634582303589       0.469605115423964       2.641380860357898E-002
  5.387326424111603E-002   8.19285122331056      -0.173060676851929     
 -3.614336311520288E-002 -4.131872560973032E-002   7.68944655975586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82499836389789        3.04431448161009        4.95623192132097     
   2.69870180257197        2.68495805606309        5.03602944267568     
   6.86440774011855        7.06715904185880        4.87657174590960     
   6.33685692140856        2.45385851210766        1.07589786260715     
   2.67298106820897        6.79696912726906        4.88588238674084     
   2.21777763855869        2.24579824702138        1.16237122160828     
   6.36339703294097        6.56276268046788        1.10550665034433     
   2.40247843045630        6.22810875177798        1.02907317568094     
  0.401240691289888        4.42636707638473        6.91013958154037     
   4.48097586806176        4.52367255471889        6.82757108258530     
  0.436870012501925       0.232735610429879        6.94493194280136     
   4.49132207820211       0.532691463294265        6.92786681085364     
  0.435577846600240        4.36565543988509        2.97967614995833     
   4.56312692897016        4.63829714609032        3.07252357679648     
  0.405146015768409       0.267948544798724        3.08639025871492     
   4.49581874169013       0.569911393020764        3.06770578783329     
  0.662375203542024        3.94528363454784        5.00306465547861     
  0.103845834203446        2.11574104377230        7.18907418329192     
   6.72452495098844        5.27559673321410        6.57829387456786     
   3.96131671962776        4.85832702408616        4.85378278114756     
   5.07259768217292        2.73955019781661        6.64836037276537     
   2.39601984196465        4.16097612415296        7.21819027595588     
   8.00095577060003        1.00243414395377        5.08258769088131     
  0.751009665032477        6.64429960700128        6.44461216627299     
   6.42176809778121        8.43014155473331        7.20120821441827     
   4.74368370144300        8.21039169495647        4.74393822756715     
   4.08488629653980        6.48441612962882        7.05551267399198     
   2.65214649480960       0.792270686442260        6.61272701631649     
  0.181254763473795        4.74306190434864        1.06809682741399     
  6.826129498234655E-002   2.24285534495490        2.80087160132019     
   6.71524611897452        5.08076281511606        3.34586442806863     
   4.89978185623677        4.47666424815317        1.10303735409957     
   4.82729432239559        2.76437519054495        3.31217027923367     
   2.28731485945960        4.17190094451049        2.67898768574191     
  0.889849407916068       8.486200630210286E-002   1.18795518422855     
  0.664726959274733        6.55220964810647        3.22710087100671     
   6.47298509195419        8.53742065938063        2.50657969570679     
   4.17324494993274       0.865926331016950        1.15396607736577     
   4.26999598118702        6.49890570329999        2.54238214073602     
   2.55591131341867       0.810327232068407        3.49920149900420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.193677032294     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.167698815377697E-002 -0.188481568034257      -0.200496776723425     
 -0.197200753958270      -0.293254069514685      -0.703990821118741     
 -0.211412773742535      -0.321358780803658       0.246058061122087     
  0.525993822201870      -0.404468292489299       0.730694906708516     
  4.771584438117393E-002  0.652275400695066      -0.212028444783504     
 -0.500170987287803      -6.851173097397882E-002  0.136112311790983     
 -0.498803721794627       0.362714747558690      -0.425050048762834     
 -3.054723518342964E-002  0.209368400359429       0.286261936458503     
  0.473805070836814      -0.424071074087215      -0.917353792197970     
  0.198120371004790        2.21209821432080       0.652897095550034     
 -0.741779077062552        1.58629312183342       0.281643748090430     
  0.591608502760255      -0.884317247299264       2.161331737094594E-002
 -0.248432110763257       0.140683991379183       0.486707125354212     
 -3.365072597626093E-002  7.733972871825942E-002  -1.62789959939315     
 -0.377194999556882       0.747264637784789       6.483897191510775E-002
 -7.384921535053378E-002 -0.254327964577723       5.117052552534765E-002
  0.289121389260540       0.277968691196801      -0.118105464215046     
 -0.160087437727597       0.543887413316385       0.449982184680672     
 -0.301710940758074      -0.542704691331370      -0.182393281000936     
  0.436439776937678      -0.570487253310044        1.23336788178217     
 -0.633627686737421      -0.481495687669258      -0.574211283161465     
 -0.569677845354487      -0.440034331911749      -0.116005270838041     
  0.596556959598736      -0.353767724609363      -0.568972734230857     
  0.767931280379118       -1.38889127081559      -0.200692591657159     
 -0.199316173579706       5.872060759069905E-002 -0.479635145148788     
  0.405504163954273       0.277933375033037        1.08302800622036     
  1.079784436342597E-003 -0.389746527467834      -8.747099754187251E-002
 -0.708407896805638       0.324373012622883      -0.305301419228124     
  3.640376263638449E-002  0.214106124906742       9.702123029988211E-002
  4.463336496246038E-002 -0.542307198131481      -0.335640117537383     
 -0.189507374916889       0.111044726801249       0.110209973734957     
  0.343325755747255      -0.689448095300171      -0.369250153630521     
  0.223520039403806      -0.321859592007747       0.459285355793121     
  0.451617127163597      -9.772433219017208E-002  2.016343909752724E-002
  0.355320475416893      -0.203867681238584      -0.154839605097040     
  0.570976470036118       0.194710991884599       0.298818222544109     
 -0.283997250608331       0.139941165636118       0.463404955905781     
  5.022496352284396E-002  0.536905067211205       8.152197585916567E-003
 -0.530382719878397       0.301332876462451       0.712809571922213     
  8.014357736911684E-002 -7.003694601622951E-002 -0.316764900183190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1613899915289       -10.1564655908969        3.14705380406156     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2745030827795        23.5010286766862       2.853730774006351E-002
**************************************************
     Configuration num.    749
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364933278393901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16278852911734       0.542631194385941       0.122851751352629     
  5.331243261025018E-002   8.17411439827111      -7.886629907744960E-002
 -3.657608132557651E-002 -4.181340467165607E-002   7.78150671306268     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69396846893148        2.64191648436616        5.07518961570853     
   2.80951243249112        2.40638654410506        4.95024711725309     
   6.93343806553746        6.71878097375791        5.02904166536597     
   6.18502410043854        2.05181921021235        1.17462503206028     
   2.61041400818152        6.58147167818649        4.94976020588051     
   2.05676774797630        1.83094743324958        1.01755308550179     
   6.22559199290369        6.17728396588756        1.12989115437276     
   2.08248838301502        5.83041495905131        1.04963197510394     
  0.361578595180742        3.97654208646987        6.88911063549194     
   4.49356909166275        4.21941049754061        7.00769903097806     
  0.341098164133892        8.07855095229367        6.81336713536882     
   4.46462699036317        8.34333081496709        6.86601113773181     
  0.417886901860565        4.00515995267533        3.04738473062475     
   4.41480341242872        4.32195057942343        3.12594330034717     
  0.420585234833880        8.08818747536919        2.95870779682182     
   4.44869839250158        8.20462051472578        3.01735479878832     
  0.739594854553712        3.56944878451676        4.95457997393907     
  1.319338903829612E-003   1.75033892634362        7.17806376484958     
   6.60024455578035        4.77709136351140        6.65508621168692     
   3.97985431733781        4.59622239101186        5.09274634474183     
   4.77318659401814        2.31848378369537        6.63921483158030     
   2.34626774853799        3.64189454392527        7.29876231478280     
   7.97974938349673       0.703407358385046        5.00912440405917     
  0.733838183613876        6.08140980970868        6.47686859153068     
   6.29818041393916        7.93869104934593        7.30021512396662     
   4.67999414434038        7.89943914728812        4.94813730890622     
   3.95915459560192        6.12031504268962        7.45011520094138     
   2.55085346957661       0.429450791650976        6.59392561674145     
  0.151402936214590        4.38338587345396       0.999976609218954     
  5.022223144673605E-003   1.79708023916961        2.57567586236420     
   6.79115463336095        4.89363690999499        3.44922228531688     
   4.93350875041301        4.13668085860970        1.13721473900889     
   4.97402915676680        2.39791642415591        3.32211926562239     
   2.32538051747711        3.70832396243825        2.69205354718357     
  0.739678404217474        7.79515155666568       0.923508282869487     
  0.786308475312937        6.20549216326043        3.35294272960217     
   6.32013961961560        8.03640254590688        2.67992090179983     
   4.06856386019432       0.617131604367610        1.14035681594945     
   4.00520613880132        6.09737783706539        2.81950988678180     
   2.49185651104776       0.481221342786073        3.47915813905913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.097476985713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.452452394444290E-002  0.818238439205226      -0.480341644149807     
 -0.432170393269699      -0.627538834312373       0.371644345764176     
  -1.19600730231874      -0.783213932694483      -1.435700602467917E-002
  0.246825195571072      -0.328578245069915       0.431925643416179     
  0.202578795561732      -0.491470823575841       0.494457148369797     
  2.686108871936304E-002  0.296345134949488       0.369076720692771     
 -0.161426358559286       0.270777831462354      -0.161738572924976     
   1.34074960555740      -2.740709420563023E-002 -8.487809105187016E-002
  0.581659358168517      -0.443441458138873      -0.508634992320759     
  -1.15801282368318        1.38681707155646      -6.191921289609275E-002
  0.276024344567125      -0.735028878134894      -3.928028160506719E-002
 -0.397373434199371      -0.557735336822275       0.658806675555945     
  0.920389641716648      -0.467627851104096      -0.513858831464249     
  0.459234417102081      -0.893693579989357      -0.534463768158764     
 -2.141482728530984E-002  0.533012313134855       -1.13387428122710     
 -0.430907992275085        1.07394474086460      -0.502543906437909     
 -0.634503056370013      -0.119526801558453       0.183691758688414     
 -0.623644549478326       0.190649632347341       7.937582153650576E-002
  0.288516488468602      -0.238535558629627      -0.162849986804576     
  0.495287804256532      -0.677821683516631      -0.475571426487230     
  0.778065916911566       0.197612166541185      -9.686811681488358E-002
 -0.900737145029530       0.223976790981772      -0.239913130824235     
  0.329779508489688      -0.143563027745239       0.938269865943178     
 -9.117631879250075E-002   1.04379169474061       0.120786632427621     
  0.418928381793310       0.666940269917173      -0.401146472874801     
  0.775324630415841       1.602724909454362E-002  0.170288968737944     
  0.482526883077667      -0.358627432102526      -0.668883189023424     
 -0.659418739862501       0.140730554942388      -0.157134190846879     
 -0.194683576648030      -4.651327855405809E-002  0.535497956796891     
 -0.334422760926183      -0.324358031939766       0.387121021732884     
  -1.26991335590309      -0.210472726526354       0.213001927124881     
  0.269775384521456      -0.784136924752125       0.493900284807074     
 -0.319085810817117       0.672868055009089       0.756122695785000     
 -0.136385495161917      -7.833376548759428E-004  8.926899519370025E-002
  9.708544311134362E-002  0.166848073050421       0.799169005967500     
  1.779673436875813E-002  0.238796397185166      -0.345514177466707     
  0.259444597805948       4.662869193101110E-003  7.294561072911243E-002
  0.677448859489306      -0.177136209366276       0.246887484438134     
 -0.172278487595633       0.949572879374621      -0.398808578621453     
  0.150965075392326      -0.411682835704087      -0.430608580825638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.49158540588888       -7.01054198755281       -19.1141799917985     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.38582355964420        9.30157740463127       -9.09836621057514     
**************************************************
     Configuration num.    750
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364933278393901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15523590438554       0.546441641162185       0.127597583455685     
  5.328871516413464E-002   8.17367183494011      -7.439720460964863E-002
 -3.658698267984738E-002 -4.182586698906063E-002   7.78382595990624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.67932036892112        2.63700009043406        5.08052064486978     
   2.80475278392433        2.40468295818161        4.95136501170755     
   6.92908022383856        6.71491353742455        5.03791086990099     
   6.17376751225237        2.04439025451726        1.18039933742065     
   2.60907698656060        6.57790506717429        4.95592287041633     
   2.05858997163135        1.82583358170992        1.02071487044609     
   6.21754530265001        6.18406087753548        1.13804317436821     
   2.07433954105846        5.82888777787659        1.06087875342925     
  0.353586434396126        3.98059801456846        6.87837761349177     
   4.50025340661779        4.22364846287241        7.01201500488629     
  0.350200282969626        8.07399985516439        6.82695842888104     
   4.44550809522153        8.34490416240743        6.87624580395939     
  0.441732948655358        3.99620970348340        3.05662342568550     
   4.41003216264900        4.32033029536114        3.11679170045033     
  0.424033393978542        8.07749861932982        2.95620087791092     
   4.42547717647385        8.20882210320876        3.03199878980042     
  0.719772959761489        3.57647241620253        4.94488295305111     
  6.340301467755201E-003   1.72655826351036        7.18374361389908     
   6.59744420512237        4.77704162335770        6.68312891563437     
   3.97760138187814        4.63004908630724        5.09115556196190     
   4.75809050597264        2.33767333591098        6.65493122386146     
   2.32482612965138        3.62406663777674        7.31892348747127     
   7.97338489543037       0.704832340834482        5.02205120523791     
  0.737496931944449        6.06169336283705        6.48119920237993     
   6.25836178283618        7.94235225326968        7.30241295952631     
   4.71435581890694        7.90218831848753        4.94278449370669     
   3.96509803850078        6.13106536554890        7.44282662135008     
   2.54638436021653       0.428475226480184        6.62082099879409     
  0.147787914056861        4.36043579135831       0.993500175209635     
   8.13568366811035        2.32269877300544        2.67476608385115     
   6.79037048250966        4.90838457819475        3.46436703481926     
   4.93455231862784        4.15622189395106        1.12527887450363     
   4.98586241504522        2.39066087698729        3.32926275067360     
   2.31496125832022        3.72422982931985        2.70276038936406     
  0.762347726626903        7.78652787533826       0.974186945540793     
  0.787291614813548        6.21575820800851        3.34982040202402     
   6.29260989124530        8.04929087817581        2.67119499677498     
   4.06808077782891       0.582884370292942        1.15780555244684     
   3.98467622432128        6.09765824475788        2.82159329040841     
   2.48071706327417       0.482908931631279        3.45740098529175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.048837300237     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126407196922030       0.746595319060003      -0.515454607744706     
 -0.425981271716820      -0.508533042860894       0.455207093664764     
  -1.22825698213330      -0.720222368093871      -5.861751658820670E-002
  0.298401738015473      -0.342857516254713       0.424436459499569     
  0.248229384275502      -0.441965942294881       0.477795775563909     
 -2.835828690277255E-002  0.268503797534920       0.403433373440736     
 -0.121260185313512       0.313492885519569      -0.123806736044387     
   1.44981311290806      -0.127666786945294      -0.193778925916933     
  0.698472818239902      -0.534696667907295      -0.149082511329451     
  -1.31510805394995        1.65441613837209      -0.167800069707026     
  0.250867583144835      -0.901722662010443       2.450051718940354E-002
 -0.150519918565815      -0.717081121278341       0.678374811197737     
  8.023826901015153E-002 -0.271448610035273      -0.688097690092369     
  0.485725777399176      -0.711759443827573      -0.415922577319493     
 -0.199864580929297       0.722959691939325      -0.944657067203689     
 -9.487871042968911E-002  0.955741453191227      -0.738943422346102     
 -0.387755959258728      -0.283186372565259       0.348986115380194     
 -0.655085603535288       0.365988750083782       5.677435331935776E-002
  0.219771432943646      -0.239641605075987      -0.341094285664746     
  0.490763996000551       -1.02044505934665      -0.416554027933124     
  0.763532693261042      -4.377279283668957E-002 -0.224375260664326     
 -0.763938746554812       0.306448666118215      -0.473961081350016     
  0.379142485303965      -0.150139154980174       0.801577560225364     
 -0.101718344095997        1.20258511006750       0.183695600366024     
  0.823243577902624       0.653287540474009      -0.316154627144106     
  0.337439280521403       0.112254741002744       0.351712933064104     
  0.353762586126756      -0.425522577587025      -0.619678810115458     
 -0.823898135245639       0.170522058370400      -0.403213730269490     
 -0.158221531317884       5.392514011964914E-002  0.614531288813599     
 -0.185692226849413      -0.218135580191356       0.543683364162070     
  -1.09178090885269      -0.320006217416863       0.117099433067396     
  0.189612035047362      -0.942767048013217       0.752452989633048     
 -0.532112652242147       0.829222906768276       0.737720861008825     
  0.191886361983424      -0.188335007978247       8.846099142804593E-002
 -5.971842581000606E-002  0.167192590617503       0.203917012442757     
  7.692710277983431E-002  4.429470917558300E-002 -0.249261169131211     
  0.394364681018747      -6.723379023217144E-002  0.129243776144534     
  0.480271599370413       4.128912138756935E-002  0.128071062021787     
 -0.132835371524314       0.861687967577100      -0.398797241194244     
  0.152605092929917      -0.258389037425603      -9.015506026768089E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.00876128548838       -4.85885674298272       -18.1895490259642     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.110365427425091        9.35431774613157       -8.80960608321512     
**************************************************
     Configuration num.    751
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.364933278393901E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14797027555069       0.550850858410573       0.132057634588394     
  5.325298229600455E-002   8.17305922547778      -6.758884796425935E-002
 -3.658900839864980E-002 -4.182818276998362E-002   7.78425692853448     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66438778132684        2.63311165014707        5.08479776231339     
   2.79956620729305        2.40194062176618        4.95353110548234     
   6.92381309181386        6.71017010536982        5.04705615021390     
   6.16397180997826        2.03706170545424        1.18661762789302     
   2.60798724343633        6.57406289433665        4.96291615765370     
   2.06076846233872        1.82103523558332        1.02428408603962     
   6.20907891225595        6.19120113395587        1.14742127585638     
   2.06813995505069        5.82783565277973        1.07304481716589     
  0.347737758497393        3.98140533566299        6.86636838709885     
   4.50273751440945        4.23428727842135        7.01387994891117     
  0.360277212459289        8.06297847127483        6.84100932296730     
   4.42572102138293        8.34432055049928        6.89041980140568     
  0.464115531838799        3.98721653822552        3.06155697058310     
   4.40961769590233        4.31628200142743        3.10675868956881     
  0.426752480896225        8.06977942085628        2.94976672559664     
   4.40174078268319        8.21686297837592        3.04441936161626     
  0.694122287042137        3.57846037991551        4.94195788278294     
  6.879402538388772E-005   1.70815649316372        7.19299934578654     
   6.59875937829768        4.77367124010762        6.70420038429525     
   3.98290100033274        4.64748213631632        5.08597835791010     
   4.75516547533178        2.35930792943535        6.66606731012771     
   2.29289999102943        3.61078438832218        7.33125484950136     
   7.97264350490013       0.702633951155923        5.04704563730390     
  0.742485074331629        6.06412673151893        6.49021111905499     
   6.23346327646492        7.95460263122769        7.30089615385141     
   4.75265016804301        7.90609680262294        4.94427007147417     
   3.97718305735874        6.13536387635046        7.42266540920025     
   2.52987731982837       0.428601897705269        6.63855028707271     
  0.142966643112542        4.33835828885364       0.998842702576391     
   8.10098564716810        2.30508906834305        2.65627583928091     
   6.77462218474566        4.91824921648554        3.48120968554711     
   4.93713998074474        4.16242485732590        1.12483135455833     
   4.98987502071506        2.39553303890987        3.34823873711446     
   2.30744438908683        3.73849950265657        2.71421120725395     
  0.782406996605291        7.77763614353837        1.03016561278017     
  0.791414170725697        6.22476732978421        3.34220683594929     
   6.26778308981695        8.05959201007386        2.66659511630595     
   4.07538809487266       0.549887242645734        1.17495120300008     
   3.96198008702353        6.11337351598384        2.81817147075675     
   2.47235396933219       0.480841282082547        3.43275631541481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.084309056983     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.228163230125436       0.645232699270866      -0.475740527445262     
 -0.412982514826791      -0.396603191294562       0.520977188372202     
  -1.23136655361388      -0.632176668644467      -0.111456783050168     
  0.364813190784729      -0.334467514813129       0.352978379900586     
  0.310715503025433      -0.404948591836172       0.394027774166483     
 -0.125621672298779       0.242955135550018       0.404807638911624     
 -8.371239173682629E-002  0.340224670319839      -8.277536141106873E-002
   1.51493914883686      -0.223197369506318      -0.261652010274024     
  0.733832094805437      -0.592184748846748       0.286527539716457     
  -1.31539743546641        1.71604369073761      -0.233331832245902     
  0.148653082211234      -0.789221222528178       6.611332393229923E-002
  0.157267548032447      -0.813865800333128       0.624941175947004     
 -0.900944095890017      -5.853473132921327E-002 -0.740849804231909     
  0.478161222430903      -0.308792254607944      -0.268332593736159     
 -0.416152692820420       0.846705350260102      -0.473692865093961     
  0.316143559718683       0.753481475346940      -0.836791132130822     
 -0.108923264982850      -0.384004313332260       0.375029190034522     
 -0.605092563458019       0.363977189947279       6.196579473268727E-002
  0.114385471076745      -0.176257374693022      -0.447110823696042     
  0.407892575387069       -1.18611862518835      -0.361237289213788     
  0.619016408658622      -0.259552110954743      -0.290422880987122     
 -0.534994660131888       0.355155772924233      -0.645662525787311     
  0.431199424772701      -0.140058900092249       0.479203398927788     
 -9.505909191587392E-002   1.14522993236644       0.239788663886276     
   1.02488838311667       0.577493936693244      -0.183584417542338     
 -0.143920060481226       0.225000329303137       0.461672076473495     
  0.199673492323741      -0.435224077448833      -0.500881605794510     
 -0.799335476805196       0.177051289113407      -0.529162132922933     
 -0.108039300859523       0.167481564168580       0.580170734356910     
  3.344675915560013E-003 -9.204937666019650E-002  0.676454963654932     
 -0.759321140389802      -0.415480731053085      -2.028545804798338E-002
  5.886831066108841E-002 -0.946458474049464       0.821976554256470     
 -0.721586141310343       0.829677660050742       0.625970001714079     
  0.518132139427586      -0.369672680368057       6.691915532479167E-002
 -0.146338194495638       0.170964365235576      -0.453154547306895     
  0.115955020125009      -0.172798940362397      -0.114558174696718     
  0.507508662363839      -0.107216817372427       0.178729312864933     
  0.211467815059040       0.265945409591002      -7.249905139412657E-002
 -4.027978934535400E-002  0.503012444441551      -0.362020337758091     
  0.108475906256608      -5.501587329965935E-002  0.232893768326017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.52254313251504       -3.73128232756684       -17.0020711042658     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13707950148540        9.42334478504250       -8.77892935569177     
**************************************************
     Configuration num.    752
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.381104900769206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14144394835476       0.556189072194270       0.136013737223604     
  5.321479734878691E-002   8.17272371436673      -5.987023603651467E-002
 -3.659118656053890E-002 -4.183067282192942E-002   7.78472032916378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65069834356631        2.63038322562964        5.08742859512473     
   2.79474494647956        2.39847533519013        4.95682052424932     
   6.91701992556491        6.70446788137613        5.05606032030363     
   6.15523141962532        2.03072071699836        1.19274521090942     
   2.60761648034438        6.57095468480548        4.97101769037309     
   2.06217278534527        1.81606112477110        1.02827676578230     
   6.20033672607021        6.19877595196607        1.15654659049856     
   2.06511859723403        5.82633548619774        1.08530531268700     
  0.346738492172667        3.97938984043330        6.85574078962371     
   4.50091376288810        4.25199401120206        7.01480518943150     
  0.370925033519926        8.04876257517779        6.85591812227341     
   4.40726021727550        8.34275159456156        6.90755033812503     
  0.483358714797239        3.97774298025024        3.06308192134717     
   4.41082202225292        4.31142533090920        3.09650619149898     
  0.428451657421071        8.06585579294807        2.94089631761357     
   4.38008618987955        8.22924428618170        3.05507246954730     
  0.666878872201091        3.57646149815489        4.94706977661624     
 -1.572152923880395E-002   1.69342670355827        7.20657593045614     
   6.60481693495266        4.76972868967145        6.71796987417633     
   3.99688446563352        4.64185426171287        5.07698101583931     
   4.76102385115768        2.38064065797964        6.67364114381968     
   2.25034714426772        3.60339566066605        7.33468249554594     
   7.97671453234879       0.698589077410765        5.08019216359780     
  0.746454486256567        6.08896149303645        6.50636398622733     
   6.22507459523457        7.97463847221023        7.29755903326167     
   4.78830164716866        7.91410100231707        4.95336071232517     
   3.99339944757836        6.13437744986528        7.39438975205574     
   2.50093332169560       0.433855415429978        6.64941360968803     
  0.135649300520538        4.31718969073569        1.01087479708129     
   8.06652395108560        2.28651429848258        2.64770154795683     
   6.74626044973797        4.92367903643651        3.50031214196696     
   4.94064433344611        4.15611336672980        1.13679706654753     
   4.98142130009729        2.41346933613450        3.37776431986629     
   2.30934964729550        3.74789837554275        2.72829414217990     
  0.800040021832275        7.77231051682605        1.07900459908881     
  0.796350762859696        6.23158937046346        3.33184323420719     
   6.25076649237466        8.07014695266243        2.66510323910208     
   4.08808202570867       0.523990832307405        1.18855892883766     
   3.93723156556892        6.13770432359671        2.80858412749391     
   2.46612202028732       0.479695778614811        3.41079385992935     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.178709825668     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.332890855759937       0.544584065752876      -0.349137898007639     
 -0.381716615633601      -0.296531774394490       0.576586895846680     
  -1.17347482005302      -0.513545522419716      -0.134447653213039     
  0.443423462358041      -0.305459683870669       0.223921979107029     
  0.372081916838889      -0.411574719465029       0.267427168071654     
 -0.248428660052080       0.243198288912632       0.357369479575015     
 -3.255140830305583E-002  0.342580571383083      -4.136991629109586E-002
   1.49546226550821      -0.289461067089474      -0.293389012588705     
  0.622146152378551      -0.609672946278191       0.702747978683930     
  -1.13658460574519        1.47481670393615      -0.270367304811250     
 -3.257413280652879E-002 -0.448148234742045       8.006311296927633E-002
  0.445432723834152      -0.822292650237848       0.519630607672403     
  -1.76724604301596       0.124374564833186      -0.678267409587328     
  0.461652356646247       0.124162832667267      -7.510957940527639E-002
 -0.634828349767963       0.859147712187630       0.179994664108482     
  0.766593181655627       0.515692805523610      -0.819488184522918     
  0.158323956123783      -0.407393788300030       0.215548603864507     
 -0.502181613387518       0.262079852086083       9.307758955684148E-002
 -3.855768294558500E-002 -6.340136304840517E-002 -0.478020617944565     
  0.220431833529188       -1.08828642537032      -0.288495830704989     
  0.391756495422911      -0.380618879301857      -0.278085105563408     
 -0.177262852828591       0.367581953457717      -0.710783657018214     
  0.458030200345952      -0.125214841048808       7.077268215003688E-002
 -4.298803307859196E-002  0.856837788663687       0.249674647861428     
  0.979293307071412       0.455273320277372      -2.935848631628511E-002
 -0.613453731614960       0.317109261438644       0.473125326096165     
  3.134302807269648E-002 -0.359671211994093      -0.337619836099577     
 -0.516260827600933       0.122913517623753      -0.545654753401785     
 -3.325834183327631E-002  0.287810900160237       0.529958651294124     
  0.200836537934377       8.354264981226363E-002  0.767156776021287     
 -0.356088757738475      -0.485290085982958      -0.189270912620961     
 -0.102491270835540      -0.797407378565602       0.665482049364452     
 -0.831156563797099       0.658158946540080       0.420321808119526     
  0.682815090006521      -0.501151878646691       1.520429551866421E-002
 -0.142337556052592       0.147729390883057       -1.07400281928722     
  0.150913205181173      -0.375484747784856       3.706178554350684E-002
  0.545766799295730      -0.132237629833783       0.235035363207341     
 -7.179007147063288E-002  0.448603001803336      -0.307701834876637     
  7.388880501462411E-002  7.828939919243477E-002 -0.287342621024194     
  3.269526440544220E-002  0.122075442182041       0.486069904788028     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.00136917318801       -3.02727691424668       -15.8988690858343     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.81473051328351        9.66114641785433       -8.94192629954363     
**************************************************
     Configuration num.    753
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.381104900769206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11763382335512       0.569742736818884       0.147240542533436     
  5.308332931517220E-002   8.17601829518528      -2.711819060474010E-002
 -3.657641695082338E-002 -4.181378835401714E-002   7.78157811672991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60526735941372        2.62402624867466        5.08960454944423     
   2.76915491166205        2.38326549611033        4.97547094113168     
   6.87946939282311        6.67681425048657        5.08242068287187     
   6.13234265453636        1.99887137383093        1.21348284569771     
   2.61675143330759        6.55608699797228        5.00148246856951     
   2.05753808351734        1.79694170563120        1.04887366620823     
   6.16755324673587        6.23452397188215        1.18760454820793     
   2.07533741855070        5.81969988609029        1.12790671543911     
  0.360006905609132        3.95253901844630        6.84523514205732     
   4.45839770444190        4.33855763420684        7.00216531086905     
  0.401811779647168        7.99819922891989        6.91535539673626     
   4.37417575595895        8.30926493954072        6.98694277168735     
  0.479309055636839        3.94930658907603        3.04236949995320     
   4.42157608325900        4.31492058779220        3.06731749022001     
  0.404262261242243        8.08007925453593        2.93665808896769     
   4.34167016043145        8.27983433294606        3.06868844098832     
  0.608315006823565        3.52211175003713        4.96834915339948     
   8.00752804207061        2.22913824492729        7.42318510416205     
   6.60629149874638        4.76546534100537        6.70606680503435     
   4.04401823613981        4.50242828764126        5.01783688269368     
   4.80755685536387        2.43186023266531        6.69403617380399     
   2.11877839610557        3.62607374146252        7.26501346162122     
   8.04893365792743       0.656137694282072        5.15738490328835     
  0.763465890273510        6.23056258172096        6.60562124050245     
   6.30175025145900        8.07588619008554        7.28393837984662     
   4.79396843401230        7.99895614159417        5.02834749996185     
   4.02532742708718        6.11346707678424        7.26317599037606     
   2.39059544296993       0.457741586463154        6.63064886967512     
  0.114659061319633        4.28138445190130        1.10562600673273     
   7.96683414883584        2.24186361874180        2.70139750303428     
   6.62265083155647        4.89068868246737        3.53539426147844     
   4.93686811569470        4.05747120089882        1.22735697136134     
   4.83423930082258        2.51580969007394        3.50432196007725     
   2.38530382060846        3.72484052983468        2.76968578353222     
  0.849513097552587        7.78076819210233        1.08350383339485     
  0.825287257293296        6.19953555017356        3.31701861529112     
   6.26754071799024        8.08625793970485        2.69787051339643     
   4.10361098083446       0.513941067242945        1.16594679623851     
   3.86162172834073        6.20945060125687        2.73818504239587     
   2.42698552749365       0.487570190495341        3.41041275465436     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.189750388461     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.444075786875755       0.169210555274984       0.302907501573146     
 -0.145185156103146      -0.234542347874150       0.547973043145160     
 -0.751804143128098       7.210094454998274E-002 -2.064603804641657E-002
  0.672068847380889       0.167166860678776      -0.543979080847186     
  0.148012903352244      -0.280373076737730      -0.160040440297358     
 -0.596636262170212       0.520044547050455      -6.390109344573443E-002
  0.272257954756310      -0.166075971266697      -3.976135928138702E-002
  0.903624032775711      -0.350452325727609      -0.216395883914277     
 -0.989863626045924      -0.465153270847158        1.02536140294776     
  0.251237624793430       -1.48769250550362      -0.483922485913961     
 -0.960538157990525        1.95892587990532      -9.480310001159054E-003
  0.687334858982945      -2.408400089341093E-002 -0.496243557841956     
  -1.61829320060703       0.142645586185610       2.826587455740905E-002
  4.073564113439834E-002  0.584168857913414       0.811162407667486     
 -0.334007793624791      -0.415510367638354        1.16954079628709     
   1.01213150773077       9.792700846153436E-002 -3.548781289374191E-002
  0.322364777346504      -1.524807282524444E-002 -0.500059977213836     
  5.474956287857603E-002  0.186264186693841       9.773084653525804E-002
 -0.344068052960524       0.443010009870769      -0.129068378911362     
 -0.448669599515565       0.613639625725277       0.356388590979353     
 -0.368659065927317      -0.107580793780924       7.187815924718734E-002
   1.64597760193105       6.269041232722475E-002  2.847850827356305E-002
 -5.863623308425581E-002  3.735489526618044E-002 -0.943882403786082     
  0.373866932183617       -1.84766169934431      -0.301891558976282     
 -0.197102988813935      -0.333663121892742       0.487470428451780     
 -0.910275338190082       4.950546811409303E-003 -0.136501364360390     
 -0.371144585870249       0.864808083924193       0.429885151180287     
  0.968229779463947      -0.167802858713922      -1.264189521833175E-002
  0.103404862815016       0.513729030270491      -0.187042932277090     
  0.547761317239826       0.640335467725633       0.665071011806718     
  0.372116325793270      -0.177865292593189      -0.409139654660172     
 -0.390450168297206       0.536594929542601      -0.781383184334414     
 -1.451495470603414E-002 -0.982190635170266      -0.470058620580819     
 -0.750650401929222      -0.373743817613522      -0.313458061615572     
 -0.108184376083288       0.172366330636330      -0.349360734242425     
 -8.209104023025750E-002 -7.893411591345291E-002  0.185968511955622     
  4.549880419266360E-002 -0.172518160217441       0.331796294781208     
 -0.365576856566351       0.299945680374323      -0.151263784186805     
  0.635267865219474      -0.447830311905604       6.360779460227611E-002
  0.315705455145758       7.306577831797267E-002  0.151793181410768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.164325092937755        7.61233080044531       -13.5377067311798     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.99821990496560        11.2824752167074       -8.30541219228520     
**************************************************
     Configuration num.    754
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.381104900769206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11197335175844       0.570959510062268       0.147531799248032     
  5.304750106795804E-002   8.17820112807527      -1.640855992728274E-002
 -3.657013417886573E-002 -4.180660595293058E-002   7.78024146637282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59615056589485        2.62242444695505        5.08884636196980     
   2.76149691197331        2.37767919755302        4.98188442624690     
   6.86708814586548        6.66820374152581        5.08781805978863     
   6.12814310514910        1.98928126896362        1.21601065619878     
   2.62088965328654        6.55048226144268        5.00996768570881     
   2.05460871805253        1.79258466213994        1.05399487452066     
   6.16080806177860        6.24319235518536        1.19551431335919     
   2.08256983832758        5.81702184877903        1.13874558980283     
  0.357227404652399        3.94200003945574        6.85490558057020     
   4.44589588106629        4.35081585565611        6.99304259097913     
  0.402571028877179        7.99922458964896        6.93439162282278     
   4.37472947906371        8.29848646769115        7.00436597882425     
  0.458784116256516        3.94487111661394        3.03814001131930     
   4.42469564433125        4.32008842679183        3.06775871453165     
  0.392735595466551        8.08330333080731        2.95079006896410     
   4.34437327739402        8.29483884476928        3.07008999671737     
  0.606974714345122        3.50399932756332        4.95945525822091     
   7.97746340609548        2.22858996989863        7.44473544585694     
   6.59292174067339        4.77093092113103        6.68965711275022     
   4.04366363834288        4.47295468651821        5.00964583813262     
   4.81242620947882        2.43737487864402        6.69950460258813     
   2.12897734855738        3.63598640068247        7.24305687334958     
   8.07657705653802       0.643349093628231        5.14298206191618     
  0.775395388838986        6.22657667699435        6.62984441607446     
   6.32376071856818        8.09862999138514        7.29629333763861     
   4.75980776721498        8.02683041038856        5.05144413711201     
   4.02111215158527        6.12964546426251        7.24019516817031     
   2.39189317859043       0.460307034056288        6.62145476302434     
  0.114177812575653        4.29353926055826        1.13170163860442     
   7.95945842448706        2.24490534647597        2.73712269400628     
   6.60192297614139        4.86982045055555        3.53281887508320     
   4.92603182587689        4.03775262151204        1.23631593240188     
   4.78454318522213        2.52429438636897        3.52502446794614     
   2.38962846301832        3.69968561498215        2.77305225136780     
  0.865061167798567        7.78857565817026        1.05372367945036     
  0.831552047325416        6.18450519062290        3.32091977023359     
   6.28474718232521        8.08302433590390        2.71859200252940     
   4.09374857714700       0.527506920004897        1.14396431867627     
   3.86180890749526        6.21116831947049        2.71663980926954     
   2.41882909307018       0.488913235465267        3.42398213356758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.210749560436     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.378629397007870       9.382869901842555E-002  0.328908015044535     
 -0.144799355910412      -0.299197745281027       0.504713096581333     
 -0.624087040374303       0.205025326560150       2.331890228894606E-003
  0.647848744433005       0.352659496717534      -0.598810261970476     
  1.515162897230761E-003 -0.176820508520447      -0.161296755350832     
 -0.544164773542572       0.633780959773483      -7.483179468469489E-002
  0.282143620312507      -0.310662097826133      -8.621414639981047E-002
  0.761528762865531      -0.367748571601575      -0.273466558629939     
 -0.962636624009561      -0.398826064522677       0.776790211972583     
  0.367676709020779       -1.83096677701454      -0.411720509080675     
 -0.935008728612236        1.79501294600198      -0.358771458938609     
  0.549356852744570       0.200171847941178      -0.737449096767367     
  -1.16290326439440       1.225208539202774E-002  0.221665677683940     
 -0.120030611075527       0.416994172722052       0.827266326414112     
 -4.451447005383934E-002 -0.680219715117617       0.977860633675105     
  0.694875339143724       8.971521965450804E-002  0.196699472335391     
  0.139129411520279       0.102456738091837      -0.260951195073479     
  0.207451714523381       0.277893118113325      -1.916522592684832E-002
 -0.203145157839731       0.460068957423020       1.200792974179356E-002
 -0.449790105200145        1.00843600628282       0.470119148444333     
 -0.367246778025056      -1.469764246038832E-002  0.109706344261294     
   1.44812987112058       3.575636403780705E-002  0.201208820141427     
 -0.263955389214010       4.406619279533976E-002 -0.733718100099268     
  0.275352590011631       -1.79337240700677      -0.410351877539069     
 -0.380633467902000      -0.509486948154988       0.471505924127081     
 -0.574161020864506      -0.183991710810946      -0.365694957922050     
 -0.302613260190630       0.819676547195998       0.516075385851806     
  0.930248726126358      -0.189662290871968       0.110243140824711     
  4.751779494791023E-002  0.451105943699534      -0.519572581196769     
  0.435513009662482       0.630473709952712       0.452634193995837     
  0.350556852701514      -8.797023851344815E-003 -0.334165668968536     
 -0.332924110542978       0.734065631399324      -0.927548768854719     
  0.375920221582184       -1.28582623885711      -0.620510462164978     
  -1.02297359890160      -0.200608758328835      -0.404707991645637     
 -0.175450280211334       0.207854413938038       0.430402806507293     
 -0.189903835508577       8.311710051218391E-002  0.147739463832456     
 -0.118106858805748      -0.149565412091311       0.282293075450026     
 -0.219721531033031       0.164819902773723       0.217891851400848     
  0.764272023582190      -0.316851980779937       0.193029033658819     
  0.467849008285354      -8.736778283785254E-002 -0.141040719801983     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.34803496609600        5.91023468240482       -12.8265868621205     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.63147576855830        10.4421809261337       -8.14982933255267     
**************************************************
     Configuration num.    755
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.381104900769206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10643063503079       0.571582886756593       0.147534809179845     
  5.299942220220925E-002   8.17999619522855      -3.611509844585262E-003
 -3.655829305468059E-002 -4.179306930004300E-002   7.77772228487637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58834167927977        2.62042117204068        5.08847506709626     
   2.75353562394937        2.37053804467579        4.98916708446170     
   6.85310617902855        6.65849414824445        5.09367651158791     
   6.12494655374430        1.97954049956157        1.21681996994101     
   2.62592333647832        6.54394494810808        5.01863725472759     
   2.05115300280954        1.78904571637386        1.05992704826841     
   6.15512636666370        6.25070749288429        1.20397464307316     
   2.09078864936569        5.81289127725434        1.15002157871412     
  0.351169489814877        3.93112297601830        6.86773537493014     
   4.43539480631736        4.35532658805998        6.98195922157625     
  0.399246118829663        8.00704986457399        6.95319958569675     
   4.37774610888443        8.28843539378914        7.01843482277459     
  0.432893602947779        3.93993876332137        3.03565154685557     
   4.42736278180157        4.32706228486349        3.07226943633615     
  0.379606036403343        8.08370565646358        2.97117770742675     
   4.35021157038257        8.30938400137266        3.07470172702276     
  0.609219175891565        3.48329277025221        4.94684247804945     
   7.95077183987160        2.23153422529920        7.46241074402024     
   6.57483952029702        4.78227988612619        6.67162221424902     
   4.03637631943708        4.45697930316894        5.00872703036741     
   4.81074125141519        2.44342171153890        6.70719376680037     
   2.16151405010546        3.64449483557081        7.22436126091814     
 -1.629310914337120E-003  5.891549934129006E-002   4.97089160071113     
  0.790156900360643        6.19542346706830        6.64935007630357     
   6.33748655912620        8.11344794122407        7.31670037637751     
   4.71762606367210        8.05002016194560        5.06998634910117     
   4.01237479142967        6.15752409954491        7.22715531064467     
   2.40968567480908       0.459220926469838        6.61279011980998     
  0.116807915374092        4.31417927502609        1.15239342035462     
   7.95673393342658        2.25586658785819        2.77803586453014     
   6.58785979743011        4.84692223925272        3.52606123186675     
   4.91275889329464        4.02969878752973        1.23070799200026     
   4.73981799761281        2.51370727430736        3.53678094348242     
   2.37829874545147        3.67202062419043        2.76904752198839     
  0.881001530291603        7.80028567962647        1.03134121534814     
  0.833963348283338        6.17457417543022        3.32757627571327     
   6.29690247319679        8.07527614530282        2.74472280082461     
   4.07955876112876       0.543524315577159        1.12371725804810     
   3.87347893737285        6.20742054624497        2.70032204886833     
   2.41545096140059       0.488963658114698        3.43511436521910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.336757327925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.303648944103115       4.302786969496260E-002  0.285431078226306     
 -0.151355310721216      -0.367330581047283       0.429845001187226     
 -0.485270315344047       0.315837168045583       5.737777243440372E-003
  0.544068878959253       0.553055132109460      -0.551153995427299     
 -0.172608363339901      -5.740455959740395E-002 -0.112188178268271     
 -0.421019304538163       0.754582185245436      -2.941637475443148E-002
  0.255949666108280      -0.427983327114738      -0.139955091170083     
  0.653828555577563      -0.366052694231986      -0.362793992520968     
 -0.561585230434249      -0.293487193927863       0.511342354180553     
  0.308935864593376       -1.72845215106552      -0.212633490027108     
 -0.721418144873586        1.10162838923294      -0.805082668033519     
  0.360399662860229       0.386129507518190      -0.872016225638348     
 -0.679986370747993      -0.132790373016869       0.350708736663020     
 -0.237251291613255       6.081499496330810E-002  0.697846235368009     
  0.246564097600224      -0.763570248022792       0.754584964281886     
  0.338212576472076       0.104767817323278       0.383362813085458     
 -9.227158643334038E-002  0.209312357463289       5.135844410982300E-002
  0.344950960369675       0.359214203813128      -0.170293014928531     
  5.267205007931743E-003  0.383578616142824       0.141206604861164     
 -0.367494852608357        1.22001750685305       0.424715186596633     
 -0.259418507393426       3.094054624037943E-003  7.162775925823360E-002
  0.823870526176955       4.397888549656855E-002  0.299587590451386     
 -0.480588268559433       5.647729707522103E-002 -0.316001937635829     
  3.691134618247818E-002  -1.15398920125365      -0.422467214187112     
 -0.474126971658736      -0.605187104014065       0.385683070478357     
 -0.158517620755062      -0.348722297941820      -0.512927575983302     
 -0.149970669021926       0.438350959552329       0.527661141838175     
  0.700556248406826      -0.180358875713593       0.200613308687949     
 -4.415918063215392E-002  0.340121978441343      -0.797106872138567     
  0.275894552205800       0.517825008056463       0.199138612892093     
  0.263930551390711       0.140631981235844      -0.217601308034023     
 -0.252381800129511       0.801020162063302      -0.819728443070789     
  0.698580403221211       -1.26194758323204      -0.724858014732280     
  -1.11006904076824      -8.577933737425658E-003 -0.432793494271369     
 -0.248084533575072       0.192005772310491        1.04002155227536     
 -0.276755741552835       0.157739042242575       0.103278459220433     
 -0.203920198934749      -9.729159514809217E-002  0.203988919425316     
 -1.383546537043927E-002  3.712362187328790E-002  0.532087378912303     
  0.827544517117351      -0.174532904116372       0.319155218806803     
  0.561818857115447      -0.240870888671678      -0.406347041275331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.00465945774822       0.330013366655696       -12.0567377258560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.24448697807986        8.65385894836056       -8.24854581965706     
**************************************************
     Configuration num.    756
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.381104900769206E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08427802008512       0.565360517923751       0.133436271141803     
  5.267280224791202E-002   8.18890845544915       7.876739273665406E-002
 -3.647085774088354E-002 -4.169311413675492E-002   7.75912055229536     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55159902209334        2.59930264931720        5.07497806668557     
   2.71287749401998        2.30095713799908        5.03705614640093     
   6.76255737684457        6.60051800567754        5.11834503154499     
   6.12469672743881        1.94260184839271        1.19471033330229     
   2.64332965145327        6.50175662501562        5.06890229118303     
   2.01976139597893        1.78894782845974        1.09352157447313     
   6.13239765541385        6.27938503057635        1.23632650902064     
   2.16673698970830        5.77942778156248        1.19800513178453     
  0.328273652470934        3.87270097343371        6.95126870890595     
   4.38855857165321        4.28234982862765        6.93396881432015     
  0.360147834278374        8.04940679232994        6.97991210743666     
   4.41897530076058        8.27735684428813        7.03349688905794     
  0.277285359397807        3.88178120393934        3.03769878250837     
   4.43137274850987        4.31196872551219        3.10894844379662     
  0.347737128504162        8.05660512979286        3.12483642072492     
   4.39945172845886        8.39992794450566        3.16356110252956     
  0.544563596395482        3.41817381089525        4.98322099217216     
   7.94178099806678        2.31464351436376        7.44529141072042     
   6.51886549348217        4.87301805203737        6.64215652189655     
   3.94768721512223        4.62449509489097        5.00590289561818     
   4.80626922564635        2.43483135775990        6.69862705416468     
   2.34196661234131        3.68406362087001        7.23499978886251     
  5.507753045911099E-003  1.411129317206019E-002   4.98878403500248     
  0.798183838035773        6.03570278949609        6.68401563798707     
   6.29816242171282        8.05139583264916        7.47479033926975     
   4.60978702981114        8.04044045972418        5.05756820450428     
   3.96672895110217        6.22326161029396        7.27443559350689     
   2.54110391020673       0.441741737768372        6.60407347842135     
  0.116190779798616        4.46153871734190        1.06782746256545     
   7.96564425185430        2.32933208511715        2.96221097069811     
   6.51895783857679        4.80021787086118        3.47561194321703     
   4.80776521358294        4.14040940834377        1.11788547825573     
   4.73856950420222        2.31093486798015        3.40135357105581     
   2.08297935399589        3.55903217101867        2.66456643670223     
  0.868525522083499        7.88940787851135        1.22123279482442     
  0.754809974086460        6.17949646686800        3.38817559256004     
   6.29951778078637        8.03536345378973        2.92387241916418     
   4.09118637099352       0.617803575516311        1.16544139206845     
   4.12387589063427        6.15641154386911        2.73380404376799     
   2.50278785226347       0.428320347825062        3.34906043317777     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.305164580444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.738521181281601      -3.278454850903137E-002 -0.102990626402783     
 -0.427162738511012      -0.150526944777890      -0.450922163166674     
  1.132814817382995E-002  0.477960894035206      -0.218313013787085     
  0.166205361773495       0.981407260849390       0.224961819240748     
 -0.997995218536374       0.647506114474084      -2.049662187076593E-002
  0.314621336404623       0.274946080729535       0.313838717498882     
  5.314333351222333E-002 -0.662513456174464      -1.660458372568982E-002
  3.228514868689204E-002  0.148115046206555      -0.428775760550497     
  0.241129114211653       0.631217121643063      -0.621070540433496     
 -8.951892895174269E-003  0.799988286913873       0.941729947413707     
  0.358053177791221      -0.927271736868753       0.518543793639165     
 -0.293925321266152       0.359968554153809       0.287472014368218     
  0.193556198117546       6.639892421341392E-002 -0.222401408117598     
  0.227394686034491      -0.627151027677847      -0.644315321331329     
  0.395178872235857      -1.301833961112496E-002 -4.076675659418567E-004
  0.229152153368136      -0.460322222875490      -4.229610309023513E-002
  0.140796588731353       0.194045525199349       0.463881973554836     
  0.273707999934657      -0.167554413232379      -0.397270855841639     
  6.729689513142824E-002 -0.612196647354969       0.360724512699720     
  0.412196589168822       -1.18037539974589      -0.126107485063382     
 -3.074617372156181E-002 -0.481261307364285      -0.430234228246322     
  -1.09686772512184      -0.275533329457928       5.061788587271023E-002
 -0.549817931130470       0.335451646966909       0.167699153519950     
 -0.185101372412619        1.19392935384145      -0.164696755094704     
  6.495966174476281E-002  0.295840238455653      -0.542896587044727     
  0.785097594928300      -0.324037957086918       0.691483240215980     
  0.153694187049972      -0.624010559121571       6.925594915965892E-002
 -0.772780547834956       0.128233096646108       1.410389666062588E-002
 -0.221283826790290      -0.469357648209864       0.426817316862718     
 -0.361096364052088      -0.383208202660236      -0.695705779953453     
 -0.232816541086447      -8.541286475561495E-002  0.209416868904723     
  0.153865591307575      -0.452905515894407       0.559293820325026     
  6.827413227059682E-002   1.10914980357181       0.293093910053581     
   1.14240411085381       0.565397726510473       0.401654228530411     
 -0.417049783269648      -0.328419632182606      -0.766370138273152     
  0.133713626267794      -0.376401350354692       0.155093316274459     
  0.195673795905423       0.371001791973661      -0.364988437512883     
  0.391362351273214      -0.285540830595948      -0.553090840809290     
 -0.705952533545901       0.214355668629455       0.334650545136205     
 -0.632479893013961       0.142224164848094       0.340078630959040     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0957566585248       -9.45346181267491       -6.64001847512692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.65739967066043       -5.68214058609565       -12.5604386431360     
**************************************************
     Configuration num.    757
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.393366809227336E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08223993972007       0.562474908345709       0.129627981641523     
  5.262622046672300E-002   8.19019418791579       9.053646989908661E-002
 -3.645576405514601E-002 -4.167585918852962E-002   7.75590939318212     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54896545907883        2.59511515278271        5.07019288544908     
   2.70457814108680        2.28678582745306        5.04128252819450     
   6.74871960685040        6.59278654985950        5.12020724887245     
   6.12708927199427        1.94290432672315        1.18853445938654     
   2.64112956927620        6.49868396321923        5.07529033642157     
   2.01450007586087        1.79118961892782        1.09884759260352     
   6.12935491272862        6.27811371031609        1.23980496273943     
   2.18156138512871        5.77411778704007        1.20040958370441     
  0.329089366484729        3.87146813978100        6.95482347949738     
   4.37995810437105        4.27274502265218        6.93304359837810     
  0.356467912767770        8.04259653413783        6.97588984698900     
   4.42566769660316        8.28230603426062        7.03087110427791     
  0.261616097553015        3.87268206540798        3.03411446064689     
   4.43409123562261        4.29478168772987        3.10725354499405     
  0.351155160465066        8.05133640039968        3.14613171354471     
   4.40799552221368        8.41241854838407        3.17814858572655     
  0.527749369181269        3.41791898957065        5.01566774935014     
   7.96360017471332        2.33322544828923        7.41620423377548     
   6.51178334326149        4.86134625670100        6.65614005360057     
   3.94665916316735        4.63455197436697        4.99258295196634     
   4.81228487558524        2.41050835025700        6.67325063849784     
   2.32109964558760        3.67290692231031        7.24760947624667     
   8.05472072096492       0.579139599357096        5.16104943829938     
  0.780762557562891        6.06821226205293        6.68215589888833     
   6.28713846412292        8.03640629204263        7.48331484245673     
   4.64215814000980        8.01237764222849        5.06306292654589     
   3.96906738192595        6.19615202766123        7.29250593141863     
   2.52654839478525       0.447629921572620        6.60450575962831     
  0.102884365459759        4.46388775036687        1.05231077310739     
   7.95735165103089        2.32208630393992        2.96063238306794     
   6.49231340680350        4.80254327141888        3.47363484582781     
   4.79974400173250        4.15738793926607        1.12237997265550     
   4.76235240739127        2.31873201419027        3.37182970015723     
   2.04534916371990        3.56533206379251        2.65023538660074     
  0.844794495243294        7.89619729572106        1.25471576316517     
  0.733810219531638        6.17805473027335        3.39696012434279     
   6.29831184310313        8.04044321691778        2.93975301001758     
   4.12120799933827       0.614053295615222        1.17606606010757     
   4.15395410557139        6.15339981856539        2.76081094099617     
   2.50911818910381       0.420460626032574        3.33126952974289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.296211729008     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.801924708446697       1.249342702115576E-002 -3.759517892128727E-002
 -0.513932728572960       1.105463698052940E-002 -0.423783360676672     
  1.878767399481129E-002  0.368084692820121      -0.172156908680891     
  0.347782971999013       0.943850542574450       0.165867185427242     
 -0.948015364125414       0.609160326951755      -7.255268097992436E-002
  0.314786364777701       4.948975812307829E-002  0.203959597786786     
  7.002533425023168E-002 -0.633383147118080       6.634153529777290E-002
 -0.137406960149403       0.198526303222599      -0.315606288083655     
 -7.421154165257180E-003  0.609444332674318      -0.606966299465319     
  0.129340213680476       0.709416679084898       0.859168436739977     
  0.365265350232449      -0.695245893988576        1.08275343086168     
 -0.386936961778650       0.304345625088739       0.437632278773665     
 -0.172041121729033       0.217037570689255      -0.112594757516415     
  0.273850703264585      -0.253186988463119      -0.657569817378672     
  0.178799546836216       7.169587880208575E-002  8.839591054206482E-002
  0.397311720189598      -0.674791714824247      -0.102575883744145     
  0.326112543431527       0.203222293724255       3.812287881541888E-002
  0.117050502236417      -0.463890125911198      -0.177765553098434     
  5.850518494331806E-002 -0.549176863469529       0.260642255885234     
  0.324420439901868       -1.37604550743455       0.100148254972148     
 -0.258211415136175      -0.291047706730966      -0.266431542407981     
 -0.832729159056657      -0.202932528662761      -3.050786729746028E-002
 -0.430901481439489       0.349459597414353      -0.705218824877792     
  2.661526231157919E-003  0.956865565630821      -0.118184052257729     
  0.124263658849878       0.425669018856213      -0.603377221792675     
  0.451167097134242      -0.168633633012270       0.787499966410032     
  2.071916741415058E-002 -0.365601674404778      -7.489538845318103E-002
 -0.454745916818172       2.263274665459726E-002 -5.732115786262555E-002
 -0.106778333213313      -0.422829115224488       0.631634512593210     
 -0.275527213033852      -0.315020648219839      -0.618200114082493     
  0.134267342006315      -0.224338422707655       0.193082337629864     
  7.999822807527511E-002 -0.683586271343397       0.471627694788182     
 -0.159494646071169       0.971531027969351       0.440685239844318     
   1.48483835463895       0.500265830887903       0.473882444732620     
 -0.274694571717524      -0.370516988106803       -1.00134424029484     
  0.266827092926615      -0.408103689332393       0.225778131430870     
  0.280873179099482       0.415701488091687      -0.364868958836407     
  0.114550443293588      -0.222829074151828      -0.783250877589857     
 -0.972419246509653       0.169476493227154       0.204934325320060     
 -0.724201843998474       0.215506950855789       0.572773630927127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0272423408100       -8.62550974792322       -2.93176168539441     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.97850334834389       -7.76630508154134       -12.9226656375319     
**************************************************
     Configuration num.    758
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.393366809227336E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08180207297213       0.559474265506162       0.124298613633055     
  5.256982052311123E-002   8.19034780250188       0.102838242293973     
 -3.643883132643969E-002 -4.165650186505911E-002   7.75230698042205     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54940420081476        2.59065033959546        5.06484022740831     
   2.69546309781885        2.27200719098109        5.04447771569050     
   6.73566546427294        6.58491408017045        5.12127844263507     
   6.13125546379658        1.94462830791338        1.18128544601410     
   2.63829414163548        6.49653099255156        5.08076618160062     
   2.00871929522322        1.79276921193640        1.10457746702294     
   6.12653223762950        6.27496196292959        1.24273548964557     
   2.19664952382225        5.76873970108023        1.20237573616537     
  0.330165134967378        3.87209237973219        6.95522200291817     
   4.37297155044444        4.26545790484178        6.93397968358911     
  0.354624008023071        8.03067743906992        6.97497862647482     
   4.43077310024621        8.28651659048736        7.03053173432299     
  0.245511224829642        3.86290966457107        3.02937876637257     
   4.43967808814673        4.27659248582828        3.10154799627705     
  0.355359999537042        8.04478645810151        3.16729810835413     
   4.41947171476047        8.42030972705493        3.19137828835832     
  0.515792800315548        3.41938992882799        5.04919177001339     
   7.98692462808664        2.34403056342020        7.38213720346199     
   6.50623283110551        4.84169292450690        6.67254776918710     
   3.94968711811308        4.62081703787977        4.98106774366258     
   4.81646407928718        2.38297524152239        6.63952274899332     
   2.28762276347244        3.65771411867740        7.25901424549862     
   8.01795988242936       0.581434915167683        5.18906723634395     
  0.761468736516914        6.11469146407320        6.67742076814463     
   6.27754234603581        8.02511581193972        7.48123831107451     
   4.68403342520357        7.97914755672395        5.07890246765581     
   3.97322264500113        6.16347343228678        7.30720206613534     
   2.50456849197926       0.454249254062849        6.60677828108755     
  8.530380952508962E-002   4.45853395374364        1.04510089658122     
   7.94839942207459        2.31094202218393        2.94890392775285     
   6.46972416604007        4.80230241554368        3.47346908949976     
   4.79544274964962        4.16203062452954        1.13307155850782     
   4.78329295050042        2.33907776476492        3.34641770751234     
   2.02938670665173        3.57797572755507        2.64344635679579     
  0.818309353971750        7.89773679866539        1.27093863249210     
  0.714507059471870        6.17058803937490        3.40868477650478     
   6.30262544258065        8.04777075838569        2.94947249285704     
   4.15366107528346       0.607809253859274        1.17348435510181     
   4.17143163829333        6.15204011554720        2.79090064202697     
   2.50467703954760       0.417074016042971        3.32464762965546     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.325620006093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.836773808458992       6.344806741024145E-002  4.971864094673614E-002
 -0.589513312355199       0.210343525416440      -0.371012615140322     
  8.384448327488202E-002  0.233413925108018      -8.405088271190704E-002
  0.542553766931007       0.911121436846167       5.450385572772175E-002
 -0.802379663835343       0.438688109526268      -0.130402839961445     
  0.276285154686582      -0.112341750568874       8.874070176454378E-002
  9.652920816521787E-002 -0.587670760890206       0.108230904379589     
 -0.339307261228620       0.194005386239149      -0.183745276415579     
 -0.313782803361499       0.534273723315614      -0.485454973028447     
  0.277726930309917       0.437630224932734       0.704275541202344     
  0.329963494653976      -0.291957831654790        1.56230192166126     
 -0.463203602648508       0.294765775515181       0.527189425049397     
 -0.262007811012414       0.339597583211987      -1.336376884076890E-002
  0.205166145440219       0.134030762515179      -0.548361234594690     
 -5.689003332591000E-003  0.106183471981516       4.906182405173539E-002
  0.407867498325284      -0.803806988017185      -8.294918719808829E-002
  0.456816866136709       0.216976033237706      -0.480324390581195     
 -4.445534970689038E-002 -0.720970034179583       7.506338178414500E-002
  3.241740533541878E-002 -0.418928400014333       0.138091545001087     
  0.148808582665321       -1.30799279400813       0.318373794486367     
 -0.493757572345081      -6.041037652252347E-002 -3.201315456334530E-002
 -0.420082246504026      -7.376574043485674E-002 -6.363932941520571E-002
 -0.337123035261826       0.347105654045059       -1.50068014170211     
  0.222996189060579       0.498684328059898      -7.591187268701605E-002
  0.179067603371525       0.453380672927815      -0.571757314598464     
  1.781036002630367E-002  1.959485035597761E-002  0.663393415465657     
 -0.123889731155718      -0.105405373513690      -0.184954764496763     
 -7.655524812838757E-002 -0.125348284784924      -0.136812969884394     
  2.315962181477635E-002 -0.334236297695425       0.776889547790722     
 -0.154154453626751      -0.203602731413536      -0.516231330808909     
  0.463902883049368      -0.322065464486979       0.155874761782531     
 -1.058754083689376E-003 -0.806102966404006       0.302214122625301     
 -0.314595420310277       0.600238569821976       0.512835972089757     
   1.52312287555392       0.425969464645324       0.497070452144430     
 -0.121824049812989      -0.404001930204675      -0.981305367667259     
  0.383806992169366      -0.354170157910266       0.269260180054472     
  0.275183207712222       0.430915794336213      -0.343903085197423     
 -0.185515358372052      -0.182650829472483      -0.795452705829647     
  -1.13388521804866       0.123026543893755       3.977903842024973E-002
 -0.563700800295933       0.207476862923140       0.681042070773313     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5578507434082       -7.44394797141712       0.332694994617939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.27660884259902       -9.83694920562957       -12.2189687054819     
**************************************************
     Configuration num.    759
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.393366809227336E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08241659344282       0.554762828886914       0.118491511434377     
  5.251124633321749E-002   8.18997443129156       0.114874434017225     
 -3.642661683717244E-002 -4.164253838498837E-002   7.74970836606027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55278792284865        2.58459234969399        5.06030892331500     
   2.68563490252343        2.25633399758329        5.04759531974268     
   6.72219222201679        6.57608704201618        5.12219843091521     
   6.13685058010843        1.94589641217924        1.17438213161222     
   2.63388885519555        6.49441342920569        5.08589573936580     
   2.00277235057586        1.79358076049350        1.11188504173621     
   6.12363179093123        6.26930533649947        1.24506074488186     
   2.21232621629634        5.76365615861754        1.20385851392307     
  0.331498789645539        3.87428997484963        6.95436712424457     
   4.36763066291477        4.25888459637563        6.93795399370965     
  0.353780005378429        8.01816681464242        6.98073192267262     
   4.43521138823726        8.29104145301583        7.03297179813046     
  0.228311837153395        3.85404422362234        3.02371723633406     
   4.44832750076909        4.25679498661925        3.09280062803081     
  0.360174068776284        8.03829567988766        3.18935760324209     
   4.43303626696746        8.42322128978421        3.20493349419053     
  0.508276434279025        3.42355715364260        5.07589519263946     
   8.01178480053152        2.33999762169747        7.34872454158470     
   6.50211888815220        4.81014396087440        6.69198276309360     
   3.95562212237957        4.58209154217903        4.97644219436788     
   4.81467119950579        2.35293716314103        6.60440417269104     
   2.24868406930969        3.64167566170444        7.26959278874378     
   7.97910007045851       0.585819917071845        5.19533987848539     
  0.747589164818027        6.16856099978430        6.67358543329240     
   6.27309671147630        8.01780863817293        7.46928387503634     
   4.72944419548278        7.94677234194823        5.10385000022518     
   3.97533145302547        6.12888374573698        7.31796643971188     
   2.48206156736791       0.458399557307311        6.60806030856612     
  6.583321251934850E-002   4.44701367930814        1.04645416170506     
   7.94050867458934        2.29446291120436        2.92983670353828     
   6.45428623025221        4.79412429703312        3.47448972930136     
   4.79237257178934        4.15236575259286        1.14752865127771     
   4.79972141579148        2.36801028276599        3.32930082584064     
   2.03449795319234        3.59570022735802        2.64310655359600     
  0.789210611963354        7.89338655329842        1.27113654109121     
  0.700411639818137        6.15868728301749        3.42349576320636     
   6.31233020434364        8.05862475225811        2.95287088982256     
   4.18363397897619       0.595183845699085        1.15952489347909     
   4.17173792968584        6.14878388788020        2.82130250463002     
   2.49451975352389       0.416894545765474        3.32962350358370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.379028025956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.813708402223231       0.109933914307919       0.148998756722507     
 -0.632794856007409       0.443548423927477      -0.316109653056837     
  0.230030586612976       8.360109718039388E-002  2.494280645454439E-002
  0.713218836383674       0.867760753985262      -8.533604437908486E-002
 -0.593122820840513       0.171815127951444      -0.194782153391925     
  0.219762667074328      -0.215341057598020      -2.513112896006101E-002
  0.121901230081142      -0.507669435891551       0.110979519394781     
 -0.547896571299562       0.161935133283799      -1.979721200545198E-002
 -0.651608029808359       0.409469400560381      -0.295678284646508     
  0.416931757394567       2.882261873469621E-002  0.485100519032513     
  0.206887955546545       0.304996306010882        1.69464011005183     
 -0.498268589265600       0.309360947569489       0.563795558467976     
  4.592109730582291E-003  0.416598711307018       4.879435473163658E-002
 -1.592107094566972E-002  0.535118494184861      -0.287587358833091     
 -0.150714685723847       8.884258385717979E-002 -0.123671035788823     
  0.319636557696119      -0.852259483556139      -7.506883380788584E-002
  0.527237282947058       0.229925600317587      -0.949886022492960     
 -0.199046516436460      -0.836789734765704       0.318721979817428     
  1.157300220063167E-003 -0.216544687331813       3.558511026277615E-003
 -6.236302728985468E-002  -1.00283521530701       0.469427525287173     
 -0.666493975828838       0.152893009262363       0.229437179642821     
  5.702751779317203E-002  6.674334784338271E-002 -4.776469345273986E-002
 -0.202861963959405       0.276550944228657       -1.85747217459239     
  0.429913988411169      -0.210497393805040      -7.895858056775872E-002
  0.212027390230946       0.372274138258062      -0.438886944202443     
 -0.448841175134746       0.207254451175738       0.364723142133951     
 -0.223015739889916       0.147667712890818      -0.244092471708778     
  0.264126988338687      -0.278688459983579      -0.192638712038609     
  0.129002411592691      -0.230514422407973       0.834962628547687     
 -1.901476519298342E-002 -5.111563342917901E-002 -0.414499937356979     
  0.664026002531260      -0.325230715455348       0.102978676334456     
 -5.370692945653369E-002 -0.801988752212081       5.637927980851732E-002
 -0.375785558524888      -1.555994457821269E-002  0.499943950803391     
   1.24940355435039       0.340319046443331       0.482978930763229     
  4.230421362135383E-002 -0.419327885288716      -0.724605011425735     
  0.453265245839558      -0.226863880076684       0.292403769473866     
  0.161876874690696       0.380721073551675      -0.305581157122921     
 -0.449263777025526      -0.149176670345166      -0.599787308747882     
  -1.13837208687508       0.104017879370072      -0.129545926970548     
 -0.273288772307376       0.140888295590804       0.670082716702391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.4824615465709       -5.14807941538996        1.53837035748585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.06457801024147       -11.3020810473050       -10.7473613089192     
**************************************************
     Configuration num.    760
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.393366809227336E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08323431491704       0.550053800752557       0.111094924121752     
  5.245808036109387E-002   8.18945142754882       0.125543721862783     
 -3.641929781587001E-002 -4.163417135417400E-002   7.74815125520176     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55740485412343        2.57857684980110        5.05595352436205     
   2.67552663341226        2.24107901725544        5.04970462632363     
   6.70874679964781        6.56697851747651        5.12205231062743     
   6.14382349696457        1.95017469603345        1.16583148211928     
   2.62819681809278        6.49270935184293        5.08930237842558     
   1.99747251634908        1.79402625848684        1.11892563513158     
   6.12131940483390        6.26176922326791        1.24520996836428     
   2.22718166663282        5.75919058980642        1.20401272127061     
  0.330902448329817        3.87768746164543        6.95337985101535     
   4.36350843437230        4.25198002911527        6.94308791017612     
  0.352821691003037        8.00682192147092        6.99337443291568     
   4.43802755424055        8.29739702073201        7.03620960115199     
  0.210801951485861        3.84611145740936        3.01790704643954     
   4.45762483392059        4.23927438661203        3.08207971632327     
  0.364881147539401        8.03299010110011        3.21086358117339     
   4.44682677156741        8.42066022271301        3.21792424957290     
  0.509101082445024        3.43027143921881        5.08636259036395     
   8.03561583399377        2.32405814673866        7.32085265474388     
   6.49618068715867        4.77288898913327        6.70989223718563     
   3.96125396779867        4.52742553320187        4.97876917352348     
   4.80368318362825        2.32746845219740        6.57154866400937     
   2.20937193281743        3.62839115165160        7.27827513846020     
   7.93826608179640       0.594778155985038        5.17374535297443     
  0.738900714770628        6.21710794815710        6.66768440088021     
   6.27501630378024        8.01668677120653        7.44859835836333     
   4.76869572735551        7.92036723672186        5.13487957723793     
   3.97526181248144        6.09442040950646        7.32382803999487     
   2.46316225361186       0.459768399391436        6.60768796118755     
  4.691437907045737E-002   4.43270237005197        1.05658992783884     
   7.93214951541623        2.27722148051063        2.90442770006574     
   6.45220207182246        4.77901633216327        3.47468576080390     
   4.79087446217200        4.12923348565143        1.15988056027353     
   4.81184519112977        2.39628416662465        3.32010456681076     
   2.05831452590195        3.61878740116133        2.64732408408127     
  0.761481993987733        7.88102652112660        1.25762657940700     
  0.690996271528698        6.14217169841217        3.44275620746846     
   6.32325058674096        8.07343479187995        2.95209973514342     
   4.20910415122630       0.580981380506162        1.13740417303465     
   4.15397937746343        6.14784846637299        2.84798562758933     
   2.48135294851446       0.421536949957837        3.34475507998935     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.417224131648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.725375948757359       0.149263099949180       0.229695294863571     
 -0.634911567700523       0.685643248644829      -0.281383307040954     
  0.438806090680882      -2.684180593833096E-002  0.118087894006320     
  0.806640175255035       0.784016259164626      -0.199314226797458     
 -0.401228167572578      -0.113982431292888      -0.246902956947425     
  0.175281031277601      -0.255803323974842      -0.106724106167421     
  0.129328733989789      -0.372988420305800       7.441522034548623E-002
 -0.736417262574387       0.112053133713906       0.155211461417014     
 -0.953053527983166       0.253552358614624      -0.156429884286925     
  0.517146799712250      -0.421372056955725       0.228909892068571     
 -3.007951478689384E-002   1.02327187219508        1.35851427825871     
 -0.470020529189570       0.317841924047236       0.570868725165685     
  0.595419915377476       0.453294588635786       9.762304772378133E-002
 -0.341357745489561       0.893170904835185       7.352743628761335E-002
 -0.274084401676109       1.512858232219913E-002 -0.360652190073813     
  0.181765345570726      -0.811181653055620      -0.112976663202407     
  0.489729411221507       0.241506099856260       -1.17393995739248     
 -0.325697974579738      -0.784177748994332       0.487880872173606     
  1.460378031512500E-002 -9.020997854506989E-003 -0.107260807696217     
 -0.223801242174958      -0.568333549644671       0.511971166167518     
 -0.723215679198976       0.286488661731575       0.463210770460480     
  0.504964684089163       0.176731068465596       1.380340486314559E-002
  3.337398789732943E-002  0.104753330021940       -1.61819052969049     
  0.594683375343259       -1.03810818470031      -0.128325800211698     
  0.211887060396220       0.212465277901022      -0.229211863020550     
 -0.865762976553546       0.354699698722210      -3.747576991612000E-002
 -0.272954309036767       0.404781377201034      -0.240874454861674     
  0.502551329126751      -0.419211282634082      -0.205787434490934     
  0.192770998241071      -0.143013416504036       0.765237966399503     
  0.128773406189552       9.547036217485498E-002 -0.336375739498061     
  0.592332198208809      -0.226948380899294       4.476789156715742E-002
 -6.872682347147299E-002 -0.663978351932316      -0.190542070214940     
 -0.350648654993428      -0.716737169968264       0.431530917704728     
  0.778329567722135       0.222170670963627       0.409370104773786     
  0.208838380342796      -0.410755637064516      -0.295042433918080     
  0.471587796283900      -9.597227757875507E-003  0.280700825054520     
 -2.330677723211211E-004  0.245577179455955      -0.275158789549255     
 -0.652468924235886      -0.123989836196655      -0.281136696581757     
 -0.973864168788788       7.720893195581420E-002 -0.275490750047026     
  3.079243177046215E-002  2.623965262404258E-002  0.548298724545809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.23766344641918       -2.14878679347320       0.380923445330814     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.81373845744295       -12.0579397362563       -9.01828050500403     
**************************************************
     Configuration num.    761
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.393366809227336E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13639679583803       0.422300811012275      -1.314984358429697E-002
  5.222138796279763E-002   8.18915706002364       0.175866658848362     
 -3.630313394239398E-002 -4.150137399396196E-002   7.72343756450004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.67247914173603        2.47145519134485        4.94390852895403     
   2.52005573840477        2.10273965483003        4.98940772434536     
   6.65823934495960        6.43923762521222        5.03020971883869     
   6.30385692224447        2.01312949056520        1.01416846459089     
   2.54781991164984        6.34001746300887        5.02632950833587     
   2.05528211105538        1.74619920030476        1.14153155664611     
   6.11861850028578        6.05936468248134        1.15489328349532     
   2.29483191849171        5.70988291699751        1.11406247390062     
  0.318686322684648        3.92493765029196        6.93818550002713     
   4.31665884281771        4.01179548135746        6.93356628030079     
  0.337543548539728        7.84250572644964        7.05230622578429     
   4.33953564841732        8.18279264550408        7.07049131208623     
  0.403957489582515        4.02963783444725        3.07261014963375     
   4.33447695680715        4.00569000631787        3.13480006677056     
  0.314643037880000        7.92433888640826        3.09024049702812     
   4.36410916704952        8.21662186431453        3.11337133391295     
  0.629771345619366        3.34257169174133        5.07181015357598     
   8.06311701903608        2.01703570742517        7.22082784467851     
   6.55849990450130        4.51004327201528        6.44552090863014     
   3.82803557059013        4.33141174067104        5.02401347832608     
   4.78099903329592        2.12429518225964        6.64915233487506     
   2.23207603062732        3.61665605210181        7.23566311873887     
   8.04640694687585       0.414041814771285        4.92669673897238     
  0.563495601795195        6.00667289384763        6.70648820240195     
   6.23147196501870        7.95826170372002        7.40381530765535     
   4.68890876638512        7.75371285641502        5.09560063475582     
   4.13010332087889        5.90272862575662        7.25928441709104     
   2.39449103682609       0.213669831621171        6.55569453815680     
  0.110662726232970        4.31154841773448        1.11695186225151     
  6.935675474779020E-002   1.65012013677039        2.73965464105941     
   6.71341850935057        4.57584508362544        3.38280747740588     
   4.83137911036286        3.86524460959863        1.19297183601669     
   4.77306196671764        2.23267866824634        3.45003457698929     
   2.30045880055994        3.54393015163134        2.71653446840107     
  0.911900569740240        7.69800671819542        1.11753427525367     
  0.673109297754352        5.96466352158616        3.45333592943378     
   6.29610649223672        7.82316571101943        2.79202418852354     
   3.99420961512911       0.369230478331736        1.04768842376565     
   4.07220351232226        5.90177357708193        2.81354533818531     
   2.42055226959597       0.278549495548789        3.33117181827689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.179738667364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.314824193254628E-002 -0.523458928856437       0.255899595864500     
  0.621488321123703      -0.337257086356079       5.656279721025684E-002
 -4.733841896891357E-002  0.364003606135411      -9.773553732809605E-002
 -0.285814634822178      -0.806069417268755       0.135690108428584     
  0.133088568571471       0.214808092670996       0.164538712863372     
 -0.391627645270749      -0.120349827154774      -0.522950421834484     
  0.331541239799822      -0.119101939787227       0.227181247139664     
 -0.237456944202918       5.828129198269923E-002  0.234184252352576     
  7.783640166746754E-002 -0.685738367976600      -0.438176817939222     
  0.640835407969358      -0.236313242567886      -5.920065343103102E-002
 -0.632043101264919        1.60054136023010      -0.774082950194442     
  0.670852348667738       3.906648981225430E-002 -0.774972058767073     
  0.269016516016913       -1.57320186306975       0.186897342509388     
  0.181153999666305        1.18290777626453      -0.439384657876885     
  0.186916108284343      -0.144466948510328       0.558712623045164     
  0.833115421468315      -0.332622051506675       0.767767712371882     
 -0.342184229248356       0.761868313895735      -0.655836808459261     
  1.946651594909280E-002  0.138531346064797       0.168652120298759     
 -8.981178054336686E-002 -0.154579811911756       0.729047297385392     
  0.302093918625360      -0.362766773307603      -4.619395933611356E-002
 -0.295596276377281       0.663016758583565      -0.235388815291679     
 -0.111932147486278       7.190041223655304E-003  0.447352032818349     
 -0.170018196146788      -0.318051452578320      -0.348483093217339     
  0.686510562799509      -0.322096858028493      -0.546073917801415     
  0.263209788966108      -0.339497513756969       8.941636081375576E-002
 -0.665951349842781       9.657907630033774E-002 -0.360887925400888     
 -0.637405695625266       0.409963354963665       0.210611095074124     
  0.410926806640534      -0.138496324483245      -0.474253754595530     
 -0.236873516776122      -1.196093776795285E-002  0.184638094608092     
 -0.602090139001030      -6.036705481495048E-002 -0.541055711047903     
 -0.975460884588722       5.807964224149554E-002  0.153036135429711     
  4.630883627006304E-002 -6.097448141405095E-002 -0.471754720310761     
  8.469004316123703E-002 -0.993808470671412      -0.114646513218780     
 -0.581439784909387       0.503657558945055       8.454241919180816E-002
 -0.179979264076249      -0.291545211615317        1.80793648697924     
  0.482624073701414        1.21296551905605       2.436202784151821E-002
 -4.239633896821364E-002  0.472963554046111      -3.959806526462822E-002
  0.301955975632597       3.409201154010183E-002  0.680766865316717     
 -0.414043646276595       0.502747724790759      -0.144315957576701     
  0.369406587878633      -0.324049586728407      -6.775514214696982E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.71467488159990       -9.81670715381749       -2.90737375889414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.71125104845122       -11.4648306986045        4.24413930721729     
**************************************************
     Configuration num.    762
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.405523560181033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14282621338631       0.408255436512758      -1.984021082903522E-002
  5.221957041670945E-002   8.18601633959783       0.171896053267908     
 -3.629402333011748E-002 -4.149095883454323E-002   7.72149929533563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68038606380774        2.45813875989493        4.93402805676614     
   2.51439698301791        2.08954464903422        4.98244863832402     
   6.65908584703901        6.42707837323323        5.01714124146276     
   6.30921992982668        2.00966433345032        1.00972900715891     
   2.54703382266800        6.32519972076093        5.01552087432999     
   2.06535409009208        1.74043314205448        1.13621679316082     
   6.12041549408238        6.03448223882130        1.14522499235605     
   2.29488179484624        5.70152411845696        1.10077741394032     
  0.319430434056174        3.90740868496464        6.93999987316897     
   4.31830361983470        4.00688081442913        6.93660079888380     
  0.328804608464058        7.84061568833824        7.03823591601145     
   4.33445257315132        8.15024252955638        7.05914474481359     
  0.389531011486260        4.03311436792027        3.08618569975432     
   4.33751642127710        3.99941033534581        3.12901321386961     
  0.310380380807695        7.91312761595110        3.08906436731589     
   4.36049504623058        8.19496041866921        3.09496948127991     
  0.644198357415811        3.34019484716772        5.06560386482245     
   8.07889417473587        1.97007588683359        7.21078929603240     
   6.56385860386894        4.50229790845737        6.44852106278236     
   3.81854694781245        4.32241354625478        5.02426086030992     
   4.79353329042248        2.15141302138964        6.62950564247103     
   2.26520782799935        3.62105299812435        7.22467339760847     
   8.11698656068398        8.56109356917670        5.05844206348554     
  0.570389035719017        6.00850467610700        6.68490553591505     
   6.22319775754525        7.95204893546431        7.40489279359335     
   4.68586124693828        7.73741919959335        5.08773035342701     
   4.10640351304437        5.89639029251673        7.26090653948155     
   2.42967621018668       0.214981579872282        6.53274582194303     
  0.130214052398727        4.31396754661639        1.11526897397999     
  3.050179091199103E-002   1.63110138193048        2.75876447382048     
   6.74971286676178        4.54683893169264        3.37996871060811     
   4.83415629162551        3.83502770643452        1.18752279673307     
   4.76165044375086        2.19828908210826        3.46081166469697     
   2.30540417724739        3.53805425751139        2.72510431477985     
  0.895745403076281        7.71439960941276        1.09322430056851     
  0.687830355241986        5.95636366927445        3.41826099213999     
   6.28236068774388        7.82993023165983        2.81121898960579     
   4.00563132605042       0.368350142256449        1.03094191715049     
   4.06653615682682        5.91104649350063        2.80925117005332     
   2.41834110293726       0.263542349603712        3.32731960108130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.121222294860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.800594445374162E-002 -0.683130899589477       0.224881822096860     
  0.853550061711242      -0.333218811996798      -6.254325394198498E-003
 -6.924596147700249E-002  0.455869768915446      -4.739938651640044E-002
 -0.269614859488922       -1.03443457055826       0.137381837800929     
  6.643825241512655E-002  0.233528351881046       0.151215559297057     
 -0.423624967539247      -0.107085440991172      -0.394920533719619     
  0.371009791224137       0.125710311178218       0.231672591743052     
 -0.425133997097777       0.132717204671328       0.342713699074476     
  0.277605064526418      -0.468593111422705      -0.510388137246752     
  0.616630624291152      -0.288481821051865      -0.315530975498274     
 -0.544076888490677        1.39080275149293      -0.923308779293002     
  0.929082588576734       0.218061590808043      -0.821576415139084     
   1.24828198027852       -1.74900032030057      -7.173868448431002E-002
  2.548239565182403E-002  0.821492181411971      -0.228212189269434     
  0.211533628626112      -8.576280235728434E-002  0.353801262317090     
  0.794203327278651      -0.229275842996760       0.923755338068831     
 -0.577239913260460       0.806730632399514      -0.473965830656571     
 -1.998438361960643E-002  0.539265223401000       5.380670586029707E-002
 -6.489017633394834E-002 -0.152672882876120       0.722167376133577     
  0.459610122321012      -0.311959701399612      -0.193066618566445     
 -0.231919326885992       0.381147662309978      -0.155027648960139     
 -0.516579110119657      -9.345920716553377E-002  0.533996917885995     
 -0.249074294259907      -0.224100808448818       2.775498168454830E-003
  0.630210595399583      -0.429190950393864      -0.475831497003735     
  0.360015408238249      -0.493042808846682       4.790094150759346E-002
 -0.573961682999363      -1.890626186928865E-003 -0.288316076850622     
 -0.405226766835198       0.389288475874790       0.245471457333289     
 -5.554206923172075E-002 -0.168395665696400      -0.362147544850956     
 -0.387456671426246      -8.457262064593918E-002  0.116541553376877     
 -0.420995559048907       9.248957807312838E-002 -0.661158204944519     
  -1.75839231212025       0.200888283722174       0.209961376038166     
  5.640409893475864E-002  0.185710103299962      -0.300930997644489     
  7.650395774318798E-002 -0.476887909082709      -0.232326970089803     
 -0.693273359639692       0.445235427799636      -2.355389258340460E-002
 -2.166915431110658E-002 -0.459125157197763        2.06038108221381     
  0.371230832743803        1.28983038377648       9.282736167355211E-002
  9.392664331593335E-002  0.166400549163492      -0.295173897010800     
  0.190764928468379       7.566504370230295E-002  0.760196333455391     
 -0.223174800460927       0.235450126838274      -0.199643904264652     
  0.335215250168420      -0.285039405651817      -0.207895458125024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.13159320339570       -9.50915077146003       -2.47318381747857     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.94737315183515       -11.7045090273591        4.15651398627769     
**************************************************
     Configuration num.    763
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.405523560181033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14935615072696       0.393939347806750      -2.682562130285854E-002
  5.222134308434703E-002   8.18216097600326       0.166163818984458     
 -3.628517681864227E-002 -4.148084559247659E-002   7.71961721322254     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68784859485564        2.44354577571806        4.92389164370113     
   2.51071314757457        2.07586801804177        4.97420285149000     
   6.65995557578534        6.41504341143331        5.00284576921841     
   6.31400398877041        2.00449440332319        1.00440320934264     
   2.54568310750349        6.30990469090832        5.00259348865841     
   2.07444735363969        1.73403732717765        1.13018455275052     
   6.12260652809750        6.00933120486435        1.13450523395141     
   2.29310455951388        5.69247554739612        1.08711068231578     
  0.319410140470396        3.88812572565290        6.93912333591270     
   4.32274245428527        4.00054369100941        6.93768323497507     
  0.317485446049312        7.84357871540680        7.01770170427232     
   4.33281510820879        8.11747409409600        7.04279322179396     
  0.379992353226866        4.02857238512605        3.09821913549420     
   4.34151677851563        3.99597828479550        3.12187890004540     
  0.307814875382445        7.89964545801228        3.08823779218868     
   4.35956298629499        8.17174084223436        3.07853102005266     
  0.650749000946353        3.34995012231051        5.05232100743865     
   8.09360064291519        1.92966226251463        7.19901187686675     
   6.56870050417545        4.49220610200268        6.46151044968354     
   3.81641193125435        4.30679312758058        5.02133595153417     
   4.80313237420464        2.18364880616216        6.60507557270968     
   2.29060996188757        3.62295401599675        7.22391391719239     
   8.13259562277063        8.51738460769717        5.01751257363204     
  0.583657124289424        6.00147273309829        6.65285840867736     
   6.21963372214992        7.93819636405574        7.40368420202176     
   4.67461923146065        7.72033757797082        5.07516994010835     
   4.07639468711803        5.89301137951496        7.26540372360126     
   2.46301427151330       0.213411097124932        6.50453441795573     
  0.144308908621924        4.31332820422107        1.11148675525406     
   8.13487637270237        2.00606405325220        2.74270347202120     
   6.75777974229313        4.52101778405208        3.37918771137361     
   4.83740197282916        3.80795650616073        1.17568118615299     
   4.75177476941506        2.15656179322956        3.46726618795718     
   2.30004780277788        3.53910895130919        2.73410635417168     
  0.876371845364096        7.72247846800838        1.09767868365164     
  0.707411427273939        5.96673111563674        3.38434017194946     
   6.26837228122449        7.83880154653165        2.82255054524397     
   4.01911930953498       0.368300782438406        1.02164770337230     
   4.05940591782111        5.92471611845012        2.80134402798582     
   2.41943093502152       0.245794959549545        3.32173924162809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.161639493075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.192743069562331      -0.762465200019726       0.135920502965379     
   1.03484452337355      -0.281332205779593      -9.367671075504028E-002
 -9.482874787440872E-002  0.469244274728481      -1.586958580908612E-002
 -0.276766816672208       -1.24824829779701       0.199397524627829     
  1.781558263700305E-002  0.236088724462376       0.120849531868228     
 -0.411436219127033      -0.150504155981294      -0.247437692202405     
  0.401574633545822       0.325272982672905       0.250282864738318     
 -0.612005618777134       0.231152665255182       0.478274440604694     
  0.411228770294413      -0.211680885229255      -0.510477338380465     
  0.536227831230172      -0.170538673885780      -0.539628368023391     
 -0.306727334131746       0.863312470837572      -0.662940904822459     
   1.14685200766277       0.329237491194944      -0.723003421212979     
   1.69741384938633       -1.63613415211968      -0.273813812451364     
 -5.007445337572711E-002  0.443479267109296      -5.601620745492234E-002
  0.225865644859986       2.834860547270593E-002  9.212740202895796E-002
  0.708535480240723      -0.109138685209484        1.01488001693991     
 -0.676984486556290       0.738118701558903      -0.297133372052639     
 -3.440758634098093E-002  0.898978624571181      -7.848556614330783E-002
 -5.201250688522130E-002 -0.118719354935440       0.654560916911879     
  0.542365690938306      -0.221258958355155      -0.285702991087702     
 -0.137967464959336      -1.028996921551702E-002 -8.106525844448231E-002
 -0.819431582727223      -0.230028767951473       0.520937955008515     
 -0.327725245345426      -8.384612543163167E-002  0.348716186441004     
  0.519797711797781      -0.282538263469761      -0.323516637724459     
  0.438626302001524      -0.570912971193953      -4.677600562622502E-002
 -0.385658603083650      -0.110531790611706      -0.159918208915856     
 -0.126429981510754       0.312894504786602       0.206978270262869     
 -0.546240370289710      -0.155413823869500      -0.193182309033491     
 -0.514393329682195      -0.156727319659714       0.127246709036348     
 -0.230486775157016       0.237369380957326      -0.701635355148968     
  -2.05459208427422       0.302680304762406       0.206830161499548     
  2.185249374714709E-002  0.386393636047691      -8.529504569971737E-002
  3.284664756416440E-002  8.381466930277021E-002 -0.343337257790686     
 -0.671328009806218       0.332109356062170      -0.121091677856616     
  2.787389880940144E-002 -0.502978857760739        1.67654755563126     
  0.200321862866617        1.03392667090667       0.148050240147251     
  0.252193101573714      -0.122312870182867      -0.459731380104426     
  8.205451104299806E-002  0.137583346381967       0.639036874727943     
 -4.786955157450098E-002 -7.054420194901168E-002 -0.227376873547175     
  0.266969777211626      -0.160004952103908      -0.275165092070074     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.43235610401870       -10.2846210333942       -3.38696105720132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.03898529292666       -11.9083114681717        3.97455408669074     
**************************************************
     Configuration num.    764
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.405523560181033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24201108713009       0.313167757352054       4.932833579650085E-002
  5.238135552379883E-002   8.07141678658987      -2.187545806842936E-002
 -3.629059604525310E-002 -4.148704080368621E-002   7.72077014612292     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.69188127241813        2.15623118742386        4.82892817165409     
   2.33929305448880        1.91040723621408        4.78512598277500     
   6.51717272700282        6.14729988431470        4.81634243031539     
   6.11775053679006        1.63844081289340       0.887659529485012     
   2.47256323832733        6.13810311724111        4.77468398095113     
   1.99978306087941        1.48397290719261       0.917793297351753     
   6.06770935846592        5.67166803805472       0.888739699761526     
   2.17764087305972        5.51156317621943       0.971157469511949     
  0.105520393568784        3.73288519510604        6.73716653597548     
   4.31701053693945        3.82488479371947        6.70826061183948     
  0.122258776174766        7.68395266335907        6.80085101382420     
   4.36016145349779        7.88550899651415        6.66795757997032     
  0.189264502779929        3.73592729215190        2.92292446731133     
   4.34451053630843        3.88927027243616        2.91401755628730     
  0.122531684500351        7.67221303026919        2.77550271650569     
   4.30040769169393        7.88472634670400        2.77746457927965     
  0.377350871243582        3.14996932343344        4.83903691477702     
   8.09325058129289        1.75432130038032        7.13275557413523     
   6.51140762015505        4.28822673911929        6.47019622606737     
   3.83382720033539        4.17842998205761        4.74769913809389     
   4.70453857196220        1.90367752130920        6.46420274865997     
   2.02678396218219        3.44132790012845        6.97560346805010     
   8.09003401130679        8.27468722018992        4.79821078952733     
  0.496416251000984        5.87798140482393        6.32337456740236     
   6.18220963085058        7.66190631008546        7.05782782172334     
   4.53247706310202        7.42896012320317        4.68612886275376     
   4.05881660489009        5.71660872518289        6.97823459555579     
   2.42739295110863       0.151072358713517        6.43509489784875     
   8.05423459769844        4.47300945403627       0.984297515853257     
   8.12331388914693        1.79429137540821        2.54379615324782     
   6.44963888932843        4.38025775268297        3.20696503418178     
   4.63483798881493        3.64261462541722       0.923814442912580     
   4.88853540250900        1.95648561082506        3.20309845604796     
   2.05174150592978        3.39578947879051        2.50987092540799     
  0.772772483467052        7.47330930473850       0.986981657837596     
  0.540983708731679        5.83456216081698        3.23812915923837     
   6.26429838959844        7.47294593428465        2.46604047266478     
   4.07900693635213       0.206513798782643       0.937334591368416     
   3.81330180247158        5.69289064860385        2.54128483286079     
   2.42240113783375       0.253319837058636        3.09841990005272     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.042356658232     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.39423312642045      -0.573065508043389      -0.325304194633513     
  0.950799750979977       0.475857642486635       0.143138238788006     
  0.897060650283929       0.180635836626855      -0.312634400732360     
  0.248380870831345       0.446930480286424       0.928710949590013     
 -0.984028408571993      -0.332620932167046       0.222547996209953     
 -0.273196007687676       0.952662147808748       6.868001359745998E-002
  0.279149264325940       0.619106859732372       0.518650745371037     
 -0.982002560026423      -0.716564360659316      -0.771714891433902     
   1.46484577256235      -4.132332091415708E-002  0.437165757669691     
 -0.533286895308117      -0.458895833102499      -0.628397611600386     
  0.452049601201891      -0.819184562328411       -1.04494789657342     
 -0.782533310085538       0.363798555016684       0.136824388054015     
 -0.468948934002473       0.237900797548933       -1.28393456319876     
  0.130240750187537       -1.44612848009399      -0.176424378258868     
  0.138824759373133       4.700526979521306E-002  0.943009923448915     
   1.32226464412914       0.215162477615610       0.528248237443956     
  3.820364963263090E-002  0.665604166468008      -0.324432956272878     
 -0.412449987097598       0.776768982247476       0.211939806377103     
 -0.817891880543208      -9.710672701949963E-002 -0.451695650610844     
  0.182912547405394      -0.700103359303525       0.669840413829873     
  6.594509714609038E-003  0.681490860116871      -0.322467210403150     
  0.147081513744623      -2.807789899655963E-002  0.458107120757870     
 -0.208002136868601       0.159005659468989       0.220337192786308     
  7.818210505059134E-002 -0.384056092173386       0.352381070233494     
   1.08734116581889      -0.480335878157719      -0.244508997572207     
  0.167966962332511       0.182587912225161       0.455039366585576     
 -0.465260696086291       0.257629216072608       0.199935058631945     
 -0.281210679474780      -0.412043405479520      -0.309590130539064     
  0.758944272315389      -0.203126804957753       9.508295757992162E-003
 -0.613178232535571       0.377139247273490       2.180482817434776E-003
  0.504692885284656      -0.275861489154082       0.258835897822213     
  0.142394589714225      -0.211186633280189       0.316600242089478     
 -0.519303441920831       0.693561018585246      -0.226839666032323     
  5.912534552595189E-002  4.892638240173929E-002  0.260108638735264     
 -0.189143657305708      -0.393314273137377       -1.09708170935701     
  0.411896063690636      -0.184753492440504      -0.170389552656634     
 -0.362882064640130       0.352542520145338       0.278133902624644     
 -0.306552361785800       1.638755873371272E-002 -0.314939440981403     
  0.435161742510114       0.583647148538684       0.155655208223514     
 -0.231030853136198      -0.491077960566038       0.327166936360209     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.84105974146214        11.9627838615285        1.81424808159101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.52550877190256        10.1392801972775        3.21485085015642     
**************************************************
     Configuration num.    765
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.405523560181033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05180028752454       0.439181315118851      -1.092888954380574E-002
  5.261196480395237E-002   8.23632261695130       0.157630714832239     
 -3.629546118248186E-002 -4.149260257911784E-002   7.72180519680264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30800687315300        2.30016905148600        4.84743057273202     
   2.49101181032800        2.02766480444172        4.80916485246595     
   6.48527752734568        6.33382516661770        4.87269742155225     
   5.94509016649865        1.72806869347534       0.997883238034151     
   2.44207642361388        6.16838499466013        4.97631771856569     
   1.84253330355805        1.56503665127142       0.969664029505377     
   5.95119529068239        6.00185837424014        1.00428449029466     
   1.86131322640503        5.61149210658407       0.951120184289902     
  8.901683465652033E-002   3.65407630330875        6.78410239462081     
   4.15069811512001        4.02051367237637        6.78481642723568     
  0.102161790039497        7.80868608743156        6.85517995046678     
   4.17428595344672        8.07606514042328        6.87543279971977     
  2.937955390880920E-002   3.68657314080753        2.87985863006036     
   4.22314380558028        4.01964829590776        2.86604504010679     
  0.130893554318147        7.88737532283231        3.03249529370497     
   4.15963435443229        8.02836427072109        3.02862808675268     
  0.229174957695593        3.26163590158442        4.83167404398340     
   7.79858787026334        1.98234959444225        7.08736930616979     
   6.18241100860460        4.46916341138896        6.43420608005267     
   3.73600342984440        4.15778622044793        4.88973249432506     
   4.37674654286307        2.11107248005606        6.41294776347490     
   2.01933652939373        3.55296728350643        7.10440855076661     
   7.67715789562858        8.54778895135921        4.88536484022061     
  0.480109155065888        5.95520478800713        6.39769535866370     
   6.02030795355711        7.96347751117863        7.16361112426435     
   4.49767312180502        7.67648596665834        4.97371361058742     
   3.72363702545455        5.97703032775493        7.25258022454687     
   2.22692766429803       0.168483041538348        6.39110490078117     
   7.97382307151027        4.65359556320186       0.946031201121028     
   7.75070354537198        1.98196132538558        2.60291512978284     
   6.21996150551599        4.57108196512016        3.14676105624955     
   4.66324325832234        3.77369153700983       0.924846375239242     
   4.51387724931876        2.10792385815805        3.27117916072308     
   1.85658378522296        3.33740330767449        2.46024220043877     
  0.440883170250225        7.53950367644132        1.11897442850749     
  0.561050715396201        5.94331157558500        3.36442987268718     
   6.05772024426075        7.74962367656865        2.68823509978934     
   3.94023234707710       0.356650636990819       0.951359828146347     
   3.81537873532907        5.83977380598844        2.67993290418358     
   2.22391401060468       0.151412441511948        3.21634058424271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.413813481784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.546132328981814E-002 -0.179554888522080       0.266863927219078     
 -0.785589642305648      -3.493114380932990E-002  3.953348069442313E-002
  0.329224699885967      -0.110420136565380      -0.376611370485500     
  5.923916100783649E-002  4.866031124407745E-003 -0.395203709300039     
 -0.734166410788900       0.364397247844725      -0.732537187208177     
  2.260984334282361E-002 -4.282493466669925E-002 -0.408846590897604     
 -0.268720930595064      -8.098284576290907E-002  6.647110526495548E-002
  0.591706666481835      -0.115462232824548        1.05448944320199     
 -0.260526288449947       0.299286108899819      -0.371337949424213     
 -0.159826960780136      -0.472070694584238       0.317435473215152     
  8.443994471313487E-002   1.07471732271917      -0.173895670210510     
 -0.746772362364186       0.639351346481487       0.205397313107505     
  0.545589883995534       0.294151230215989       0.145736645196631     
 -0.422616061924821      -0.621110772453876       0.616228867328346     
  0.316417400837917      -0.896151794141403       0.364156420394943     
  0.183569175937820       0.269136520017720      -0.193709695507312     
  0.604056946767619       0.155815590679076       1.796227049975893E-002
 -6.721116602965947E-002 -0.500885940720608       0.102650035850720     
  0.739727666618498       5.610183155605868E-002  0.126491589820171     
 -0.146637423344361       0.679751203593186      -0.650613897850111     
  0.508986433956741      -0.220112842514036       0.188247943181378     
 -0.373076671427177      -0.225448654796736      -0.141308194983978     
  0.190174699866088      -9.348613025325984E-002  0.683099392225568     
 -0.103375995238310       9.477559609467222E-002  0.681423885727168     
  0.723774185566792      -0.629878666312992       0.342617411218631     
 -0.501898018232036      -4.277914900140845E-002 -0.478078231010382     
  0.393802657095105      -0.624792394526042      -0.581203709146433     
 -0.118775880620610      -0.336597044777760       6.833889074990461E-002
 -0.895304057190072      -7.409363471514259E-003  1.337384843115102E-002
 -0.265534216071041      -7.356424803738579E-002 -0.476453483731192     
  0.478688920424480      -0.227063581233140       0.199948840396275     
 -0.195072220353375       0.104054476193036       0.528131576918813     
  3.331023758772730E-002  3.845461775840652E-002 -0.555798236516773     
  0.969898277964486       0.434163276928094       0.739415836789470     
  0.187388352033074       0.353906074948661      -0.631889707361061     
 -0.142847535173956       0.325249024820079      -0.108594216003489     
 -0.213130795599632       0.118026051845290      -0.114111237582551     
 -0.384756963441861      -0.246172779167908       0.180136620224558     
 -0.424993032915546       0.612687653916090      -0.382345796859151     
  0.297377943928260      -0.133414690053465      -0.194780614049279     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.5155735130661       -17.2263209157606       0.604820657646163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.58871441148166       -11.9649868976481        5.59175213176467     
**************************************************
     Configuration num.    766
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.405523560181033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05436008274260       0.438618071900579      -1.848752665593138E-002
  5.258002722117438E-002   8.23407841262211       0.161360511410595     
 -3.629383262750447E-002 -4.149074083161294E-002   7.72145872416236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.32066866951781        2.29271047021811        4.83822597974037     
   2.47771603580276        2.02076639957691        4.81433557780361     
   6.46903942471527        6.32678594993677        4.86974975620102     
   5.93256857751396        1.73207720178040       0.984569927339307     
   2.44159670360175        6.16565118457703        4.97352440567352     
   1.85437282965460        1.56197323397018       0.971589835043787     
   5.94293834052071        5.99316838584161        1.00122322784214     
   1.86123197963675        5.62179096638039       0.948301601505337     
  8.641172805995974E-002   3.64946971254030        6.79002972149598     
   4.16806263938192        4.01293396439313        6.78668632053609     
  0.106585995203458        7.80574286212785        6.85315930212670     
   4.17168414728328        8.08598922306838        6.86933282161323     
  3.477327892434581E-002   3.69895870416551        2.89556195598548     
   4.22680368784354        4.00556861624752        2.87450422810067     
  0.122695449738132        7.88570306144017        3.03516450037243     
   4.16590934690908        8.02229568371567        3.01769900971973     
  0.243313160801669        3.25997213550217        4.86518076846072     
   7.80662185173577        1.97603345772139        7.07832195318515     
   6.19201281265920        4.48859407459505        6.45255063987708     
   3.71766486382280        4.14150173191587        4.84710843534834     
   4.37787750727207        2.06265896185170        6.38147152818005     
   2.03680228039861        3.54021828757109        7.08704291515483     
   7.69683126318856        8.51798746543435        4.89518313609275     
  0.512200977528274        5.93952416223266        6.43335487594102     
   6.02807776282495        7.95515942164279        7.15742057441845     
   4.50432243685457        7.71001697079342        4.97143807679383     
   3.72782493927588        5.97965041827026        7.25403772487244     
   2.19988118403374       0.164021463377328        6.36915242564127     
   7.98511243139995        4.67350723033585       0.930278315058757     
   7.76246753480448        1.97955578808133        2.60512349264063     
   6.17705976429429        4.55885152183770        3.20173706973128     
   4.66731381542204        3.75155669233625       0.942076624027474     
   4.52347241735823        2.09840187928101        3.27122778493133     
   1.84565430864353        3.34877095381023        2.44059033128554     
  0.416227714492783        7.53088677405096        1.12812459797385     
  0.549653435794170        5.96774164947430        3.36008366923728     
   6.07102581027164        7.75739385719574        2.67554463104986     
   3.95120822258801       0.377142925318616       0.930643519219118     
   3.81361353755633        5.83623712567423        2.65391095494026     
   2.25327459442299       0.153071367091458        3.20419100606795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.378714796061     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.510126425819702E-002 -0.302114105745561       0.216302994803748     
 -0.672977111616238      -4.117789181407379E-002 -4.619650393647325E-002
  0.458902791660067       8.406280242194687E-002 -0.235411675468605     
  0.416889193076881      -0.141661717802165      -0.289854710646094     
 -0.767356040854876       0.376768000815711      -0.704928884412173     
 -0.180792443713540      -2.291012444449100E-003 -0.432718341683031     
 -0.171169439511889       6.703869844629107E-002  8.090922841096125E-002
  0.548681394522445      -0.152989573749590        1.02439141034376     
  2.462256717479374E-002  0.386452465442969      -0.234374096383389     
 -0.455200294345550      -0.604582178632954      -2.870486832234933E-003
  0.105116930903754       0.903001728290083       3.689829681977213E-002
 -0.629786643091483       0.580286484688747       0.110658273302717     
  0.226755180892547       0.267910546303002       5.928811351620007E-002
 -0.591501944703528      -0.499989860975237       0.504460911810467     
  0.321918617624582      -0.874546906006081       0.361227278898047     
  0.308063838257165       0.342904704371397      -0.130005802725228     
  0.491290045479695       0.196844785408218      -0.318192362938506     
 -0.143597759261434      -0.423898156376215       0.110611518251224     
  0.590499780260430      -6.480111155839666E-002  6.313956817116778E-002
 -4.049032962801918E-002  0.744605517943346      -0.105201532364311     
  0.550420301948475       0.272546810710517       0.395787205580209     
 -0.473180359662545      -0.237270281797958      -3.008435040192791E-002
  9.848123140447437E-002  8.851943238333700E-002  0.484652482131571     
 -0.221427550250479       0.221571457674211       0.419773045993104     
  0.513066757229056      -0.663598741558850       0.334000326939330     
 -0.490239571470034      -0.283327343227460      -0.504018132549852     
  0.496244975621434      -0.660714332193301      -0.681544078773359     
  0.158373730293348      -0.404678917942772       0.231784242792639     
  -1.06968713992708      -0.142726019410752       0.268883609502331     
 -0.315166597944937       6.518813496940455E-002 -0.438094895197803     
   1.21838088257475      -0.266591708871632      -6.007982111970105E-002
 -0.219934797265257       0.191586451108144       0.291747648356808     
  1.077107641791301E-002  4.936908241789453E-002 -0.606603713633448     
  0.967772588648904       0.410754152966339       0.844602294463105     
  0.320698558277244       0.441479615626750      -0.713919527870238     
 -9.104964653437808E-002 -5.755104998022039E-003  1.722653923988056E-003
 -0.384177257225715       3.697683860188933E-002 -4.937112909575737E-002
 -0.482974176653578      -0.371844480225075       0.234960023772953     
 -0.371870419279609       0.587122554528169      -0.262919084851530     
  2.879573807171914E-002 -0.156472630775887      -0.232389793227428     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2426936365983       -18.1751046486963       0.215809748794557     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.51235352980354       -12.2320326624581        6.63923975279879     
**************************************************
     Configuration num.    767
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.436142036908357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05811973149912       0.436598880555424      -2.535567016325911E-002
  5.255199196192375E-002   8.23165627851910       0.164006886569366     
 -3.629145473991021E-002 -4.148802245467122E-002   7.72095283212629     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33363830577817        2.28361814220088        4.83002308395607     
   2.46349842934407        2.01370885967349        4.81911981939684     
   6.45512750073142        6.31861512113308        4.86588814016056     
   5.92111864437308        1.73436845820838       0.971644207270617     
   2.44021823262742        6.16288279383747        4.96977506871184     
   1.86656370783291        1.55926953239089       0.973720351241394     
   5.93617914526200        5.98393513920413       0.997672399922038     
   1.86137660078834        5.63136793456770       0.947142302325210     
  8.392032319685651E-002   3.64795844841895        6.79396373461737     
   4.18313495367900        4.00142883550834        6.78782079793221     
  0.112480514017598        7.80467808256278        6.84944371907312     
   4.16788106865226        8.09716032891163        6.86276475121468     
  4.217096648024635E-002   3.71183487174361        2.91001386891641     
   4.22866367330785        3.98681125920331        2.88579851813729     
  0.116411967559440        7.88071429142872        3.03882608477858     
   4.17501186287123        8.01643172466787        3.00558214037212     
  0.264865391420572        3.26188854416034        4.89559009675662     
   7.81407513152454        1.96221299496192        7.07282804785326     
   6.20901086289492        4.50542542970083        6.47275829220365     
   3.70104807560712        4.13582642042605        4.80482712678002     
   4.38958688735594        2.01619199706098        6.35579489369312     
   2.04956963792662        3.52395190226715        7.06743945572910     
   7.71795428850124        8.48689648841679        4.91297499820529     
  0.541754717993449        5.92714608905813        6.47478624859942     
   6.04282415139509        7.93461744875160        7.15571982585928     
   4.50263760881787        7.73994888476220        4.96211037051420     
   3.73965657416671        5.97162081945996        7.24307966132582     
   2.17587888167878       0.149845391246128        6.35141491451249     
   7.98298741205781        4.68875863247870       0.915444646445555     
   7.77001553274963        1.97700517199529        2.60047036037294     
   6.15309821321743        4.54044402574209        3.25433859924104     
   4.66915361468847        3.73300565942763       0.962620450096542     
   4.53302329032345        2.08416188830770        3.26381729431918     
   1.84940424125847        3.36709754766793        2.43144007547874     
  0.398703295279604        7.52860032873422        1.12384132664598     
  0.537476499089596        5.99425400042600        3.35393254901406     
   6.07711999868217        7.76255076145868        2.66130551233552     
   3.95689533186924       0.392252327542036       0.914259073003578     
   3.80579302029302        5.84235706123066        2.62419401090553     
   2.28228979602046       0.150407139486557        3.18742805829984     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.335463713956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.983824404504271E-002 -0.390774978582437       0.151153137379019     
 -0.530433706093292      -5.304793905322937E-002 -0.139512223501743     
  0.493278220463161       0.274113918394184      -5.325978555922744E-002
  0.765222906130806      -0.268097595332456      -0.203465443528270     
 -0.791569255238717       0.398379866479289      -0.669571044993479     
 -0.378599756983643       7.184453947959879E-002 -0.415347793581139     
 -0.117899456471841       0.179234280905745       6.411230548891129E-002
  0.525148464583504      -0.187695450128715       0.958934927828343     
  0.260876085367587       0.441715255157718      -5.412220424509410E-002
 -0.653040706563575      -0.589568653375357      -0.191696783723555     
  9.496726448600121E-002  0.690427770370391       0.335032598834697     
 -0.374582201351568       0.392749648562155       1.223199894301047E-002
  8.545216658679065E-002  0.194816028868870      -2.764323533442145E-002
 -0.739798692277051      -0.206676739363730       0.230343854324898     
  0.296172652276891      -0.712718622250578       0.244772273190949     
  0.340717437366144       0.376778167643708      -9.059274608819662E-002
  0.335421032192755       0.185855881056118      -0.637986387109625     
 -0.205374112395348      -0.279872264868354       7.188875060711755E-002
  0.384790564573717      -0.194431117289724      -5.948372956903733E-002
  3.875124755749908E-002  0.658729281028898       0.310437456861746     
  0.511910276369235       0.645020644567945       0.521212979995904     
 -0.489872220438377      -0.255994398382070       0.100711755760844     
  1.831725549076383E-004  0.271975933729749       0.147407625768938     
 -0.293856146020573       0.305453573996101       9.915070105138865E-002
  0.160100364404696      -0.628401076219317       0.264316264777942     
 -0.398689984977330      -0.488955750165236      -0.401756070308698     
  0.512447572591820      -0.608024706907443      -0.715422693456038     
  0.419490341930109      -0.366570193762953       0.341976314735645     
  -1.02466694565016      -0.274368322542485       0.513578613826840     
 -0.293673918843695       0.132510941574378      -0.320381053935169     
   1.60145851424240      -0.264284349503134      -0.252208204727070     
 -0.228996708522603       0.243136074724203       0.146702830337611     
 -7.060580991431485E-003  8.275427286228734E-002 -0.550172015094138     
  0.855389019307776       0.345317991923560       0.859260130077740     
  0.440557880468229       0.483037127289574      -0.610933949879619     
 -4.355981298102695E-002 -0.362105285339124       9.268404533658284E-002
 -0.412834460343777      -2.221360917993894E-002  4.157118245903248E-002
 -0.546300752829434      -0.475024434905258       0.194631826634673     
 -0.232858523835738       0.382941701883891      -9.952137353810689E-002
 -0.282200840436471      -0.104577308857190      -0.209569593348521     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9808179988600       -19.7235541468822       0.907823486224491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09556775620144       -12.3387453927472        8.16531390002234     
**************************************************
     Configuration num.    768
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.436142036908357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05440834479182       0.152657208425519       0.174663326918004     
  5.214819564753665E-002   8.02346375541881      -3.847279558874434E-002
 -3.719973997602088E-002 -4.252636491089161E-002   7.91418916049076     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15082602723411        1.91860659102705        4.95997807803327     
   2.24242854374464        1.74588169040279        4.83651205025884     
   6.30822638445334        5.87379209629810        4.93695723245078     
   5.89043252965089        1.49326308065290        1.13603459573230     
   2.33134748825559        5.76416673154220        4.87030994304733     
   1.73846642856206        1.43098059450844       0.851086654687848     
   5.98549235552816        5.52314553001394       0.956336888800895     
   1.89041668221913        5.41946287717083       0.926628664061896     
   8.01259573348561        3.66630939519159        7.01049297111841     
   4.00299505701431        3.60795972310314        6.90970181475913     
   7.98437370788786        7.74143209179901        6.93503037919264     
   4.06134190682574        7.68778364136505        6.88388626153374     
  4.732194028801633E-002   3.51231380030167        2.89114697783519     
   4.05694040017672        3.68619337016053        2.91824417212674     
  5.670277094791205E-002   7.60413286995869        2.87599076342082     
   4.09843993667449        7.63401724344825        2.92425018728560     
  0.218147681339788        3.08235902006231        4.79018249061747     
   7.70442260793298        1.59568923239223        7.52821702907155     
   6.08902469440546        3.97437867349775        6.58469521989939     
   3.76158993182517        3.76494412824748        4.81953852197228     
   4.45100526713916        1.65473156663986        6.62133974392202     
   1.80401627515947        3.40515353001727        6.90967356155407     
   7.67816748715685        7.95116421694142        5.05217107013683     
  0.223721343202691        5.70387190936211        6.49407725596743     
   6.02007844925780        7.32305731434306        7.37985769964985     
   4.29751858908185        7.20657276448885        4.89586303205184     
   3.71943737330366        5.50546739804841        7.20755709158740     
   2.16387291346966        8.02128451867943        6.46290866960323     
   7.90082410066205        3.96091029000051        1.10524578359164     
   7.60754200511244        1.52396203398609        2.79827209428132     
   6.23324968738300        4.01632324332759        3.31107515066398     
   4.44125078552918        3.39006383644787       0.952565500156065     
   4.38333768044373        1.65836264322933        3.28561583761287     
   1.87141981756660        3.20384502581105        2.57704827746121     
  0.458037660003495        7.35519264819921       0.885470753440844     
  0.559678280728349        5.67564707660269        3.32066227654699     
   5.98829891447100        7.17640304277093        2.73422066867538     
   3.82692629262022        8.06990999260770       0.943507106278026     
   3.73830155350023        5.55649029876161        2.55210091937183     
   2.17090069030804        8.02319888329251        3.16871375753647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.049645591615     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.382434050231481E-002  0.322673607782336       3.900508613564814E-002
 -7.560768058643573E-003  0.130108339787459      -0.142445967963036     
  0.350583570055955      -0.672313200126385       0.198814725129871     
 -0.375226865091296      -0.295771920963734      -0.605032528978860     
 -0.877020070644531       0.109635181533415       0.482343068136542     
  0.285319296382586       4.013293469240113E-002  0.362038317315238     
 -0.572414742946729      -0.186238494707391       7.141102019550748E-002
  7.136658726286621E-002 -1.907082718757463E-002 -4.366834654052306E-002
 -0.697571248186226       0.345735671795823       -1.15692911189136     
  0.557047017143332      -0.281114064115060      -0.216658825309295     
  0.887438098307033      -0.362017403214754        1.13602639844014     
  0.290688246014111      -0.407903630548380       0.411107355695302     
 -0.402014196846071       0.389732829187852      -1.280279455618400E-002
  0.306597030452646       -1.12403521577931      -0.574564626395671     
  0.489355596304187       -1.26655746541015       0.453941211416843     
 -0.474387111830808       4.586703766553438E-002 -0.212165664331010     
 -4.208491467945954E-002 -0.107008826877330       0.582059478645969     
  0.149802335147644      -0.141087589842033      -0.841558481628294     
  0.599900664196217       6.796675867919234E-002  0.310181859093641     
 -0.358092883709507       0.601686123591396       0.679021214065782     
 -0.623053997651430       0.781543807764806       3.898852730522547E-002
   1.46062714011658      -0.544845424120823        1.03244993106353     
 -0.327222704014833       0.606848925763841      -0.727339860825498     
  0.313145518354045      -0.186340563595930       3.291250137381358E-002
  -1.04908716039801       0.214523372292731      -0.456526931480829     
  0.142568103510129       5.548718481297016E-002  0.347982453288828     
 -0.196480342542138       7.818249892847937E-002 -1.678138438282047E-002
  3.483108926662432E-002 -0.288861150300494       0.405151937732641     
 -0.206869541730320       0.731437834787894      -0.244213906899975     
  0.230190361082798       0.421913745587942      -0.220827339351655     
 -0.382894060378063       8.960265676577148E-002 -7.044697736871902E-002
 -0.169610615012459       0.224090612048941       0.476821013194413     
  0.273437755255746       0.748789589339505      -0.158548893439075     
  0.992358070757422      -0.155901218451289      -0.241110384113639     
  8.903280104137078E-002 -0.348410562459765       6.754935886640567E-002
 -0.615590446892889       0.447008883147358      -0.814649283236423     
  0.186220370236586       0.415691647198766      -0.326730923191775     
 -0.151140644905627       1.259557571898700E-002 -0.163591053890376     
 -0.351676952310070      -0.162164036204337       0.163264465340705     
  0.197429748200631      -0.266735306112107      -2.433698474892081E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.72709913382271       -8.87780599520668       -25.5122373650304     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2764189626743        7.62809280378553       -12.2794511148673     
**************************************************
     Configuration num.    769
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.436142036908357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04955337004536       0.148697098642836       0.170808647610486     
  5.215990864680457E-002   8.02837319855976      -3.416767151740326E-002
 -3.718477190053450E-002 -4.250925355902841E-002   7.91100472477059     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15504531192590        1.91603184238480        4.95746582595804     
   2.23429783449911        1.74352804267876        4.82829696532427     
   6.30242252501021        5.86801670115377        4.93990883432981     
   5.88971028201430        1.49373577023518        1.12186926794581     
   2.32797774635058        5.76096182562574        4.87168577319463     
   1.73380867011942        1.43965961256822       0.852808755755760     
   5.97593791695050        5.51687560813392       0.946370279063256     
   1.90436896213128        5.41849375128288       0.932408945709508     
   8.00189806884661        3.67207382589917        7.00547268273134     
   3.97434044468192        3.60754132241230        6.89542853256970     
   7.97184169016828        7.75187997491902        6.93803702159699     
   4.06439115460770        7.68789467588718        6.87933817366139     
  5.566114471518614E-002   3.51346844742912        2.87753394981126     
   4.04619125932180        3.67295256452507        2.92894554838722     
  6.174923700667324E-002   7.60659166649846        2.88719844331029     
   4.08571499168342        7.63258121136361        2.92863702412779     
  0.238998908356515        3.09425019064794        4.78646709648789     
   7.71889181076524        1.61160555995099        7.49870431510568     
   6.10020119819066        3.96613156666775        6.57064609081428     
   3.75599231448136        3.76278551796687        4.82253530800604     
   4.45163512882633        1.65844598972800        6.61186356486377     
   1.79533746670544        3.41926526122441        6.92309466097495     
   7.66660412124117        7.96737499535814        5.05645296432429     
  0.224836723736689        5.68930277462477        6.50175588865548     
   6.01714926782652        7.30998081469688        7.37167571062070     
   4.28553299232851        7.19771851260406        4.89705985853449     
   3.75058717793832        5.50703352422779        7.21543795837550     
   2.08315288970002       1.648092506373590E-002   6.46754685773566     
   7.90148037396217        3.97110671747362        1.11590883483297     
   7.63545943966179        1.52016481930775        2.80991270008430     
   6.20664607979931        4.01195865860935        3.27817422938005     
   4.44359528170419        3.39662374316671       0.948329340515536     
   4.36335099207949        1.65050339750060        3.29803712354851     
   1.87381248440345        3.21505412656052        2.57105939937723     
  0.438861109542247        7.34751901047909       0.864016539218743     
  0.560016959827322        5.68682672960300        3.32106260769883     
   5.98023229167303        7.17018721034758        2.72042360487031     
   3.79092183609270        8.06023660003791       0.960974758405599     
   3.75233930104475        5.55098609837498        2.55614070921949     
   2.15943372011731        8.03950813977745        3.19905765124893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.014040685586     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.042934103404722E-003  0.412138910540031      -2.972851057816540E-002
 -4.928810802855854E-002  0.159150711662897      -3.093657963509082E-002
  0.364250205127671      -0.689215310034892       5.329088975855939E-002
 -0.381019127259116      -0.278085556479536      -0.409686481051622     
 -0.975827567986112       0.136008739897464       0.490520336839456     
  0.278655866050958      -3.903187237836932E-002  0.284002581002138     
 -0.524242240977545      -0.259388931766644       0.251315155407545     
 -4.839673681836471E-002  4.260064433395244E-002 -9.151846199023034E-002
 -0.538483458827679       0.415769164394207       -1.15713153186843     
  0.861599884051561      -0.335408541386329      -2.504454151503763E-002
   1.10208862537308      -0.649682085772184       0.992481721482797     
 -3.007801113232202E-002 -0.317468769657751       0.392714025256869     
 -0.799562086397735       0.457834833071662       0.264593771489021     
  0.451819461608679      -0.978429128267154      -0.772849454965967     
  0.450824195995985       -1.30507092890713       0.324882313189444     
 -0.355450298673814       3.822995007034763E-002 -0.191582891101106     
 -0.210591704812601      -3.291912084283023E-002  0.416065747622262     
 -0.100120046458745      -0.208033249379324      -0.617564627378532     
  0.423346411640936       6.019140437853233E-002  0.307629855418230     
 -0.368216752171381       0.657871024029950       0.792726657794082     
 -0.636556646426406       0.659178942593300       0.144496964887807     
   1.59653586037802      -0.535794425960324        1.05111488300434     
 -0.387937842359212       0.438376914570560      -0.605868341011772     
  0.250077844242021       6.712129475897624E-002 -3.459585049072309E-002
  -1.07529578566927       0.450268252079231      -0.491936275278044     
  0.237999918594087       4.647139900089314E-002  0.269598524512354     
 -0.359997914195677       9.629251702011750E-002 -9.117959794066575E-002
  0.310869779600579      -0.487033408556612       0.650632703537045     
 -0.213848544514042       0.626495428233050      -0.393976785247318     
  1.439200798715685E-002  0.484796953166932      -0.464198669472942     
 -3.239505063766902E-002  1.192568405389066E-002  0.101062226886241     
 -0.216834931884516       4.883744579862619E-002  0.373957914572770     
  0.392304446353225       0.760611211152188      -0.271469809715520     
   1.12097220424739      -0.153019698595328      -0.299331797759729     
  0.177656512721504      -0.196958169263022       0.196952260510423     
 -0.595825683475600       0.424290524149365      -0.772401828286132     
  0.173274313323696       0.561988473293320      -0.229349397345377     
  6.773523000449173E-003  6.305979785838384E-002 -0.298588553641706     
 -0.502248425112189      -0.170571124541841       0.186976917816459     
  0.208724064675363      -0.474908095508286      -0.255898280885854     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.13711519665328       -9.67413918098665       -24.6482797840731     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.88882452645642        7.82760112484904       -12.7989496773389     
**************************************************
     Configuration num.    770
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.436142036908357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10387273951565       0.308300640777108      -3.060030994203201E-002
  5.271440520260851E-002   8.14270207560888       5.703433619438633E-003
 -3.637174898238024E-002 -4.157981401822603E-002   7.73803531247818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33960177217771        1.92561064162330        4.51892201963282     
   2.43660742608741        1.88983669064368        4.49842374869882     
   6.58258786818948        5.94627845221513        4.57536496406977     
   5.99320049549517        1.54062135639943       0.606136647158516     
   2.40165216313217        6.10745014405928        4.60115159750972     
   1.92852538420102        1.41540325366525       0.617047347366772     
   6.05889351567038        5.68483145114725       0.621524295450808     
   2.02996182041645        5.36150725974979       0.687408813345755     
  0.137745591302224        3.43173292962422        6.56355266840534     
   4.18910744884271        3.67503450600002        6.49422635869546     
  0.211784946692815        7.57217292296325        6.58584488289555     
   4.23945209159807        7.81900858743843        6.48082309190327     
  0.106836648758817        3.50009308025948        2.63649548580229     
   4.24933870260924        3.76973180565744        2.67966715081625     
  6.487710396291928E-002   7.55281697693681        2.55318537623609     
   4.27491361428299        7.86746818437023        2.69792339992250     
  0.286161995219436        3.14099414562612        4.61259370260855     
   7.82530011209845        1.61885397909376        6.94393130697343     
   6.33463863908405        4.15411843428555        6.14903184019516     
   3.65802740435221        4.01645594491289        4.62553827328035     
   4.56831267970059        1.84838321390865        6.05884710905194     
   1.98912625899947        3.13162526733923        6.79482670560983     
   7.82063865424999        8.08278792476901        4.60266870821326     
  0.537948746077809        5.70704407488996        6.31881361143815     
   6.09823398186570        7.41624420939153        6.84292750229192     
   4.59787325610974        7.44384872362631        4.62091030438719     
   3.83582028354995        5.61352275132650        6.83959541893652     
   2.29470037699597        8.10899262590651        6.15780942536279     
   7.92359863048148        4.22714476644692       0.675793691800284     
   7.79838841623587        1.68662689389122        2.30186477250622     
   6.31913820396808        4.12195615428769        2.97944018873168     
   4.52946778946526        3.49362767322980       0.687338125642603     
   4.46685963425558        1.87999977328943        2.97188882790928     
   1.99207504772340        3.10338570786617        2.33118247802814     
  0.687848861568405        7.35192692044310       0.695627989349911     
  0.572220551793019        5.69854065906732        3.00873399123815     
   6.02814981415250        7.57827502635203        2.41872461293734     
   3.92725922546022       0.212413161405657       0.544992693060806     
   3.85554236854011        5.65768625482488        2.32605212181179     
   2.36641264413024        8.05131606786622        3.10342715246453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.315814927329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.921178792220904      -7.306616063103076E-002 -0.127143764940188     
 -0.726641709886849      -0.430787917863099       0.269038898947276     
 -0.170324893631396       0.237754825617401       0.283125480493549     
  2.753234166049560E-002  0.357821462884373       0.651047960753685     
 -0.229152669456927      -0.334134771782420      -3.344953311870320E-002
 -0.208578405029227      -0.233276944885102       0.802222532264764     
 -0.957085094315711      -0.442802995769052       0.236006428086816     
  0.338557551897925      -0.241211454307446       0.239711612697533     
  -1.09367001832008       0.479206866048615      -0.962461688439419     
 -0.192506270938429        1.24781594224118      -0.143824235547780     
 -0.599141670552150       0.310860087487290       -1.00602451125487     
 -0.478396864636349      -0.283956306265541      -0.302533573451425     
  0.142190818634792      -0.247003757572041       0.368245419891998     
 -0.522447089420184       0.484462510405127      -0.293735855415657     
  0.752883902716216       0.934893760748034        1.34314830914691     
  -2.04737085564335      -0.170388349157893      -3.324050056953075E-002
  0.338930857841532      -0.252002010981098      -0.253496303743617     
  0.111622638000161      -5.139480646228713E-002 -0.596564423954916     
  4.042017476119385E-002 -0.177648844719387       0.515697228947760     
  0.439503620537598      -1.310898819221710E-002 -0.639844233468291     
 -7.392686011778889E-002 -0.244957459565893       0.447574276510284     
  0.408890749656009       0.382388994079928       0.296005952945512     
  0.131549639589437       0.145089835018708      -0.286800692479674     
  0.138646996741148      -0.264524713503972      -0.386136389876175     
  0.363141092677941       0.309432901208217       0.315383111976859     
 -0.153793415104943      -0.188403244024843      -0.273644463585604     
 -8.911528453568913E-002 -0.331269342360495       0.182288094592482     
  0.401396089294049      -8.849281779885887E-003 -0.119355764756806     
  0.446813523571162       6.513775477900971E-002  0.368082858445370     
 -4.809011336930543E-002 -0.710673429143309      -0.168907329072072     
  1.661166415137343E-002  0.146096366055472      -0.310876937090209     
  0.306284464668567      -2.753495693001598E-002  7.843826819633259E-002
  0.357294843860472      -0.315387683478793      -4.169758536757499E-002
 -0.143751913302616       0.776266416040598      -0.148057982358850     
 -0.189254137087516      -0.105257230424371       0.844377838878968     
 -0.537509754787536       2.658804744875948E-002 -0.585741422156870     
   2.13003114187605      -0.447436504589392       -1.18189267647927     
  0.328824890428171      -0.318505075229586        1.45075985550171     
  6.427914469775958E-002 -0.127274138697918      -4.699457800159866E-002
  0.197940595180620       0.166549643939746      -0.662655191703768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8921535000266       -4.90622899767199        11.3228387212361     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.15439597989943        1.01603583405349        4.64739196675762     
**************************************************
     Configuration num.    771
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.436142036908357E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10191491786813       0.299290428879947      -3.271228295058225E-002
  5.269649876547096E-002   8.14194950437677       8.496647294410346E-003
 -3.638420773065751E-002 -4.159405673271394E-002   7.74068589257986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35084496100864        1.92222219964236        4.51721430274027     
   2.42875443566712        1.89255051317841        4.48534312602107     
   6.59499750856730        5.92762121709864        4.57802158402833     
   5.99399645157899        1.52510114218280       0.598529908081509     
   2.40938189742293        6.10617485012847        4.60359819107739     
   1.92301032313406        1.41766962789322       0.603140956343162     
   6.04557369591187        5.67298171047530       0.628550744314881     
   2.02835479126347        5.36165028259733       0.687023306714327     
  0.138014409046115        3.42959443552576        6.55435258263193     
   4.19908976967947        3.65866444726328        6.49179463592732     
  0.205999816658499        7.57689387493396        6.58834720725257     
   4.22553359535694        7.82379213078973        6.47378615067671     
  9.441221687616645E-002   3.49699107997915        2.62902238576888     
   4.26392093014238        3.76103757202800        2.68855883624595     
  8.360447365488922E-002   7.54279810464075        2.57427225498305     
   4.27519896219175        7.85556341925210        2.68799296588346     
  0.288044361994919        3.12422581792840        4.61770200391234     
   7.81238259600338        1.55690540083850        6.96099305925920     
   6.33722900194434        4.14668490670332        6.15680897697115     
   3.64277387347558        4.00876036709466        4.64005659510844     
   4.55791326140421        1.82452663721119        6.07779374180000     
   2.00097731271655        3.09454413234032        6.77483907892849     
   7.84459855044666        8.08412209434811        4.60258067887702     
  0.524158239820197        5.70730076633286        6.34119476764570     
   6.12462571456179        7.43333692080929        6.84892650125675     
   4.59028024566002        7.44288631096874        4.61323591105838     
   3.82167259879316        5.57725442211857        6.85434931992089     
   2.31226929978045        8.10499470212475        6.16049907701573     
   7.93158868352547        4.23267612360851       0.704720713404142     
   7.78002020267831        1.65002617713190        2.28286394605991     
   6.29050271374849        4.11176053694754        3.00021699637496     
   4.53300492618120        3.43946276222739       0.719677813669116     
   4.47038769024880        1.89402216995750        2.98190116041759     
   2.01796122117967        3.07999260474531        2.35052745991057     
  0.727223755672906        7.34972283796061       0.735847822174314     
  0.564431661307224        5.66692197732298        3.01650115675463     
   6.02330634722566        7.55656561072150        2.43871022265309     
   3.90817344769652       0.205688099652235       0.562065539590468     
   3.85588660108917        5.65451537847969        2.33985706254665     
   2.36907152936471        8.04999501689678        3.11077933050093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.237657548649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.633860793304472      -0.290403153168789      -0.160408003180805     
 -0.561367597799889      -0.557750083934462       0.289926242737967     
 -0.271388537204305       0.504967704917563       0.256236075494444     
 -0.175134356153885       0.206732844967246       0.824815294911317     
 -0.251030847603183      -0.346996267488326      -0.101358312802644     
 -6.787480216200109E-002 -0.331587120665887        1.05911477560628     
 -0.929644296058448      -0.257731049199318       0.182718300296012     
  0.390542631624098      -0.251364805773754       0.369254034410876     
 -0.834530029216696       0.485856333900286      -0.585584968592458     
 -0.319682032475405        1.06413052065162       0.152755368853682     
 -0.409106448940264      -0.162493673645353      -0.554686366614253     
 -1.858055209413968E-002 -0.255777387235864       3.876111422882815E-003
  0.474857641780085      -0.355636210693838       0.633838524071247     
 -0.820886588705826       0.554778353538618      -0.261779938462002     
  0.674750529434091       0.932395676810974        1.18313903851751     
  -2.23620800863428      -6.747226203937158E-002  7.252724844306414E-002
  0.157103083099012      -0.182310350080986      -0.299418100537849     
  0.260566300131333       0.638455813004919      -0.759926435508278     
  1.111808419893695E-002 -0.273979603703579       0.546414147177521     
  0.565834920887545       2.740904141791192E-002 -0.665856510592764     
  0.115333387327300      -8.011192872104987E-002  0.259814308773644     
  4.964278070993618E-002  0.592767653705652       0.289601688256867     
  7.686507408865451E-002  6.333389462133762E-002 -0.330286124709480     
  0.197823369857274      -0.318321004177995      -0.486135227777557     
 -7.088017225663458E-002  7.114947941615515E-002  0.331513795617981     
 -6.564331276174507E-002 -0.276920925062748      -5.634385808091258E-002
  8.057653169255503E-002 -0.154090804339698       0.165659415112688     
  0.117266774118798      -9.973663258844531E-002 -0.116542750609834     
  0.390130499687425      -7.468626033122415E-002 -0.202706173638882     
  4.874413478903859E-002 -0.469751434838582       1.659692552426123E-002
  0.365283913815925       0.131137502605930      -0.363405852048937     
  0.279528089545982       0.317640586663966      -0.430478812381844     
  0.480389618970885      -0.600779465222546       9.200524384709570E-002
 -0.568759689084538       0.901794204068503      -0.281687679187692     
 -0.335141964681953      -0.107641962512055       0.291786365758253     
 -0.501918282755025       0.223676149824528      -0.457183274473236     
   2.31728195139870      -0.516688767501932       -1.28503625538418     
  0.499991417441560      -0.496689358425441        1.17006787767426     
  7.026831292148450E-002 -0.209064370828262      -0.155558288283561     
  0.152177882652936       7.233936155507781E-002 -0.648427855161803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9692885366746      -0.338751447354358        9.66094478934030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.12047215750585       0.955529903375694        5.15530166375240     
**************************************************
     Configuration num.    772
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.459515624530948E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13703422627822       0.428273580309481       4.655808501473620E-002
  5.275358553591154E-002   8.13107080947042      -1.884165196350814E-002
 -3.646285820116688E-002 -4.168396915148448E-002   7.75741866277417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.53402846556145        2.08496125155774        4.61218627940907     
   2.42563350703531        1.71650668346394        4.59612883240907     
   6.59363650163258        6.07933476542492        4.60518444781849     
   6.16578337738220        1.43781047611037       0.770962814439586     
   2.49031826648533        5.75290667520504        4.58843254297313     
   2.09534616679986        1.37375723640075       0.685832869011030     
   5.95171976852863        5.66401355287034       0.715091082873195     
   2.02085223852425        5.44453891470486       0.645626245299647     
  0.163225294753477        3.55889956069174        6.50389959957118     
   4.30450173934921        3.59330175649997        6.46634509304261     
  0.284415546724632        7.64226496722453        6.43829149155799     
   4.31432436976703        7.75956447320201        6.51468491768612     
  0.211753977347288        3.57312461073679        2.64199746242730     
   4.27718820207407        3.68297115484241        2.59830556419043     
  0.297950899993658        7.57940597572264        2.62807808287521     
   4.34364240353801        7.87972905600561        2.68783331670022     
  0.516005995368858        3.15467579698353        4.49118731360986     
   7.85559633297291        1.79360827938545        6.70743671737063     
   6.38186163320791        4.21255136502430        6.16127237905144     
   3.81438574933404        3.76911550545478        4.46674326578397     
   4.59891711980560        1.71174633643477        6.10553659003062     
   2.14652111627096        3.13236737948022        6.69858125259159     
   8.00940467956780        8.31082202164731        4.52685410512678     
  0.705076705955362        5.71314146730397        6.09969397665529     
   6.30823638534746        7.53564822131151        6.83298163565779     
   4.54221512765778        7.33811774318745        4.59372709861529     
   3.90314801195002        5.46167094241679        6.77123987258649     
   2.46219169952407        8.10612359319648        6.29822986905135     
   8.12001473083935        4.46135638674820       0.714586973523497     
   7.85130717480679        1.61558147790789        2.32283527098469     
   6.44252248885655        4.19316049934851        3.09181149248265     
   4.77468016489515        3.29166912422030       0.718330410543885     
   4.69338846072608        1.81421135519466        2.90288451365106     
   2.13239288640336        3.29859981243741        2.27638742661568     
  0.816074440886904        7.47220939391129       0.705468850692374     
  0.501718935763201        5.73075995714644        2.95474828221196     
   6.26582027923496        7.43245476368230        2.28019246295339     
   4.05924502506267        8.08505402508685       0.714627591869374     
   3.90759038346150        5.57985360939345        2.22349341123157     
   2.49914763122913        8.14318521464633        2.86212710919697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.241132780597     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.462469065920575       0.201649521959187      -0.572375540006408     
  0.432132610291228       0.356134650942660      -0.173448308273791     
  0.358932867298941       0.252246863831741      -0.410050256209116     
 -2.391008785295185E-002 -0.295252965544107      -0.456098701767621     
  0.161902130573893       0.173682033576971      -0.663790523927066     
 -7.136367548125823E-002  0.429361718648680       0.243146402781718     
  2.622849019546933E-002 -6.373810613784527E-002  9.609520538136347E-002
  0.567569902738550      -0.270394277324786       0.316932863057575     
  0.663737749311021      -0.750817900982280      -0.507412201962026     
 -0.343179310568087      -0.177697870954534       0.218112548505647     
 -0.208943076263618      -0.424787022224692      -5.940631951034010E-004
  0.702932399807262       0.185615262997340       0.137399300830964     
  0.151479790571999       1.714811597133067E-002 -0.682038157246142     
  0.104102188299185      -0.443162429731485      -0.387466922420455     
 -0.234529018258445      -0.275518225603032      -0.437569596125113     
  0.653903511679332      -0.861181242679838      -0.519007409421331     
 -0.269295199983090       2.360225323020749E-002  0.878868433902022     
  0.582637735303708      -9.469078479570944E-002  0.647681155975592     
  0.379070275916903       4.166285605485003E-002  0.279611648427775     
  1.611432646169418E-002  0.709357426527532       0.964321932166591     
  0.193611201465772       0.452586511704193       0.268688913612141     
 -0.680907310270816       0.426526638830935       0.609209832683623     
  0.208386930018289      -0.273855695067983       0.924202328611652     
 -0.390017594330503       0.218617548469443       0.442885683861009     
 -0.731258147727348      -0.551127585610771       5.632679654376090E-002
 -0.128658631610797      -0.210575344628772       3.183698866299862E-002
 -5.353389956722475E-002  0.328503324409175       0.185739578948068     
 -0.760325630891446      -0.321759669281806      -0.579438060080815     
 -0.253741325110145      -0.125768824327279      -0.137186280569435     
  0.505109123871761        1.75926949637593       0.230303608840215     
  6.267947294822684E-002  0.114816725545700      -0.489820871457949     
 -0.358313572543654        1.03564735908324      -0.593003325842075     
  4.864961205504253E-002 -0.359621263060964       0.259104626549672     
 -0.489809371246148      -0.181388554585854      -0.211065513871131     
 -0.400089130780064      -0.304258223235600      -0.742309388248870     
  0.957081192828541      -0.589200219278775       0.208515985026039     
 -0.713824787138919       0.201776009863956       0.362227076757639     
  0.551158798285620       5.295692664118765E-002 -0.540027101898917     
  4.327519460494852E-002 -0.267401219823315       0.185383930041681     
 -0.852772907192514      -0.112201481855540       0.579682054406403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3172544628929        3.07007864895683      -0.965112580460304     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3893888847271        5.78317364228841        1.88755607910264     
**************************************************
     Configuration num.    773
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.459515624530948E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13362690941672       0.441185292200868       4.872083153259736E-002
  5.277237123035008E-002   8.12931017463404      -2.531233225713821E-002
 -3.645301901023476E-002 -4.167272108834421E-002   7.75532538958784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52729271229076        2.10926749588887        4.61086072690255     
   2.42834542791561        1.71329913116743        4.60827932885872     
   6.58524704438193        6.09895222441665        4.60074368257784     
   6.17223866881519        1.44612455152639       0.766115916063805     
   2.48233847588616        5.74401203651239        4.57598357126008     
   2.10815971007291        1.38102847538688       0.692537039500652     
   5.96703647209063        5.67591690983541       0.701273048086188     
   2.02224106993050        5.44432913975976       0.631988003777969     
  0.177562143320056        3.54925437936255        6.50536061738771     
   4.31012928974087        3.58977612891663        6.47863696580755     
  0.290376265290984        7.62657985727501        6.42477312262048     
   4.33236823504896        7.76256969613095        6.52302597517177     
  0.223625153667104        3.55353042169766        2.65195870875615     
   4.27903718669487        3.68936706096413        2.60764941249615     
  0.301535079621228        7.57296501819011        2.63244946038620     
   4.33576588839307        7.87421130558534        2.68304636488792     
  0.510936079901303        3.12403184366560        4.47237781180035     
   7.87352570845545        1.80048554707542        6.72579233212991     
   6.37575891332500        4.20322583421225        6.16222352459226     
   3.83967567074904        3.79235407244859        4.46187887625271     
   4.58136507667841        1.72137719986078        6.12266209048543     
   2.12383358075949        3.14299677108554        6.67228444004486     
   7.99448881090332        8.33022848756334        4.49987557314841     
  0.687669487951806        5.71937839525033        6.09837324904093     
   6.29069469939387        7.56323789218071        6.81555460741791     
   4.51024401577548        7.34479292659051        4.59701155651739     
   3.89878008400430        5.46666723804932        6.77637837547906     
   2.42288742585526        8.11518205291164        6.29282904503032     
   8.12115874470689        4.47210929480873       0.693414462337387     
   7.82708572372963        1.61995432547885        2.33632362840374     
   6.42940590489894        4.18000911551110        3.09196046258621     
   4.78353945724475        3.30127043332780       0.688910398162964     
   4.68461962266248        1.80205899036216        2.87912408830238     
   2.09737000773054        3.30640791288348        2.30326490469532     
  0.782298338338192        7.42333705739383       0.728262566201977     
  0.481635005218383        5.72927640260047        2.97078679615815     
   6.28865664431570        7.44174641146893        2.29271478060128     
   4.06655970181848        8.08863774531895       0.707644767988311     
   3.87655183232900        5.59686259091952        2.18481366373451     
   2.48979070371966        8.16416823446798        2.83253341856895     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.149609255364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.425762491727103       9.239991883130602E-002 -0.567987140804812     
  0.444067717100854       0.279389339641739      -0.268678160564807     
  0.359553572005777       9.547930511387330E-002 -0.494168506677894     
  5.776520906040353E-002 -0.289461545835801      -0.321122503653408     
  0.157540555644063       0.211990558374691      -0.564955794759067     
 -0.296282405982401       0.167747803777220       0.182003811590732     
 -3.880841760878591E-002 -0.122118100811120       0.229358970965983     
  0.498754552790253      -0.227656562692592       0.341828391928960     
  0.292428680762254      -0.771564753131035      -0.735145517370785     
 -0.402081328966152       0.131289066031383       8.548342156555999E-002
 -0.228344325704558      -8.918316435380405E-002  9.326223074783670E-002
 -0.109888349790109       0.231516934763504      -0.124603043478160     
 -0.406154743282993       0.243654539570342       -1.00423082306959     
  0.212902706533931      -0.421239551449526      -0.855829633396570     
 -0.322575387944663      -0.173795409975853      -0.623835458546202     
  0.780466089475088      -0.796634413723188      -0.569091171012516     
 -0.247968109460078       5.751863842098914E-002   1.26461647957482     
  0.519178214347824      -0.155599400806176       0.525097836798340     
  0.551471337945419       0.186288408776816       0.236517938656332     
 -7.901476671623324E-002  0.548927618323601        1.09016050777291     
  0.222117833942945       0.317730027727258       0.154068747570230     
 -0.426671738075678       0.408213069330853       0.753253338938859     
  0.201269977861936      -0.297928406700105        1.38140490528278     
 -0.324028764578866       6.900620844275249E-002  0.270059462459183     
 -0.506977472004036      -0.663540133408794       6.194403982424902E-002
 -4.427160464714364E-002 -0.250922307750593       5.221623766274041E-003
  5.994208924133083E-003  0.281403800523533       0.113527199377608     
 -0.247648215636566      -0.427929857633792      -0.391003510827454     
 -0.252184119656886      -0.156442054875407       0.169528908545684     
  0.615717803290406        1.82149737760005       0.118578801754753     
  0.167779833694249       0.250334946477535      -0.493931654226734     
 -0.504362557258224        1.04634358543339      -0.167370261996931     
 -2.362509118727981E-002 -9.264668172418444E-002  0.377368126018344     
  5.447918710438562E-002 -0.275757620961965      -0.386836360948860     
 -0.214855893008372       3.030706374010292E-002 -0.966352863285965     
   1.05757855856998      -0.800747679399297       0.288298525640275     
  -1.10545070711281       4.653232322243720E-002  0.275774492576327     
  0.542871489973002       5.458358276689289E-002 -0.573708304171364     
  0.271630941279357      -0.422254483139826       0.468106803495526     
 -0.814132457946273      -0.148388715023180       0.637448694035641     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4755455500285        3.28730483039043        3.34017160826648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3540141865318        6.15520535216559        1.33171444103741     
**************************************************
     Configuration num.    774
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.459515624530948E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08617204604599       0.546553410828574       6.800232645269859E-002
  5.254323232331767E-002   8.08308322569316      -4.037523703361450E-002
 -3.650894303283767E-002 -4.173665286215900E-002   7.76722314184654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37381800976707        2.33789441318900        4.55987535898978     
   2.55115116401868        1.65800443218965        4.72011822333191     
   6.52968215192952        6.21338740966975        4.57528730816714     
   6.25388092550632        1.50482005614489       0.709937810487891     
   2.42562433971668        5.66003741195517        4.48600817661290     
   2.17862682543591        1.42034768869014       0.826902733054796     
   6.14830773790596        5.72285455062857       0.612288254433593     
   2.09648376023570        5.34358516448006       0.582062426210210     
  0.239405889932317        3.36887438537773        6.60201788229347     
   4.26517888051478        3.78923907050876        6.59055108381794     
  0.252747990107198        7.45587284327484        6.55472075267077     
   4.25329641007582        7.67734009928178        6.43601533313956     
  0.249591982765172        3.43323273997631        2.56727718746139     
   4.27713940323631        3.73002260512839        2.61875940341986     
  0.229298309650633        7.55245670625446        2.66437639558976     
   4.20294705627212        7.62489105853137        2.60491336463161     
  0.565836163406772        2.93628926601389        4.59438907441059     
  2.090660354880101E-002   1.32646002986544        7.01030287396568     
   6.36840556294559        4.25422077560114        6.23802457827647     
   4.01088261796541        3.81695376401307        4.60743671771810     
   4.71434902831920        1.84921526213955        6.28952001231984     
   2.19277287083351        3.23452582668015        6.99255987427228     
   7.94103343368797        8.39548287591644        4.62983059084225     
  0.664146446715296        5.57887890819389        6.15499086503748     
   6.10671055665729        7.46806964113149        6.73349820659791     
   4.39927050985410        7.31696536834269        4.52249895194917     
   3.92919810759117        5.65667504511803        6.89344590061963     
   2.33366103709312        7.93945040334846        6.33277867105420     
  8.118089740894689E-002   3.87045187506975       0.624655160397720     
   8.00882615547292        1.82074689276338        2.36937572685129     
   6.43136154481279        4.35240342782318        2.92969302082451     
   4.80139008768870        3.45500808797220       0.666187286516986     
   4.68993690796232        1.88534760791754        3.04484814679881     
   2.13011915007906        3.22586437312310        2.40267321062356     
  0.395826250025655        7.16104800904396       0.719418930629700     
  0.615489854091617        5.67988789680720        2.86015109854210     
   6.24305801593919        7.47678721863102        2.43243668760603     
   4.15973397185301        8.18083905547996       0.715134958837108     
   3.84605922478545        5.60014151419905        2.44140851435947     
   2.35599764276116        7.96878389722130        2.91026455318325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.574303995658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.756555821324471      -0.662953853932834       0.604615405888843     
 -0.135485303471073       7.286631677112312E-002 -0.451664874978974     
  0.683209014938388      -0.175109106554183      -0.373033680399580     
 -0.834928039646786      -0.131099114492684       0.255351433703226     
 -0.456768437442577       0.615899917904744       2.323073894134071E-004
 -0.875502811451991      -0.476091648257143      -0.432930072663937     
 -6.582046205114321E-002  0.143484591271873       0.923250601039163     
 -0.638644810217812       0.683669035179466       0.979773689031112     
  8.306620173986691E-002 -0.188191899206098       -1.97883932916712     
  0.774833818361821       -1.74552938736442      -0.382115576652456     
  0.395591725270307       0.777973439016739      -0.795426545430087     
 -0.456623478589841       0.714985715712642        1.26604853540624     
 -0.248718037033704       0.301968397401768       0.937146649161622     
  0.365909638793073      -0.374230932048152       4.478784371845804E-002
  0.395500278245150      -0.845213269385250      -0.216764654265396     
   1.57967316167602       0.809331257139737      -4.652735530077027E-002
 -0.267955734719118       0.646596906147293       0.346788325786009     
 -0.339758596861776      -0.634667263848826      -0.243225575865818     
  0.863189603240713       0.214483376910485       2.866405454939118E-002
 -0.641907297351448       0.714766573772756       0.206896200887545     
 -0.531748767689908      -5.630213698640282E-002 -0.209415686235605     
  3.397041833019795E-002 -5.350229939184563E-004 -0.588593089200306     
 -0.186785533262658      -0.357472832750051       0.609141620910563     
 -0.301659816653343       6.657043818471545E-002  6.414844206207096E-002
  0.908953307283966      -8.168924772476827E-002  0.124450297998634     
 -0.114750546455106      -3.225044225239079E-002  0.407287123404116     
 -6.191649720804032E-002 -0.510244933011452      -9.592313971672560E-002
  0.626259034054560       0.182686095602264      -0.308347541505571     
 -0.516042828215834       0.321118169554116       0.995308278798375     
 -0.418647494433986        1.21901236329511      -0.189257831126126     
  0.323021785758368      -0.401313662059468       0.106028102430877     
 -0.392749462594858       0.719447626229373       0.964993081069002     
 -0.474572048790835      -0.286747616377706      -0.875719184799735     
  0.660857420553428       0.181654084049448      -0.264935637525612     
  0.355371424955604      -2.934596743138028E-002 -0.750416789239844     
  0.302698121224505      -0.790879516390183       0.877177965620283     
  -1.06667566544027      -5.756022981084772E-002 -0.344419985821812     
 -5.418968065447894E-002 -0.326387524125991      -0.168041669431825     
 -1.882336659545655E-002 -0.576753832673117      -0.969107813133519     
 -4.636403733074946E-002  0.378646713059217      -7.023646044410969E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.71114566454235        7.28405978907889        8.31843169380341     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.8405273179684        4.88466406366431       -6.04215613553524     
**************************************************
     Configuration num.    775
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.459515624530948E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08508427630593       0.546951971468397       6.594535475780422E-002
  5.250784637432638E-002   8.08017746940407      -3.682474622541246E-002
 -3.651238542458914E-002 -4.174058816870932E-002   7.76795550547846     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36591446831454        2.34109783658625        4.55452095579297     
   2.56395371460388        1.65576968003646        4.71741177482073     
   6.53346959589761        6.21146414165834        4.57293855945380     
   6.25248875222882        1.50424170316625       0.709856365978965     
   2.42574938253186        5.65776779176141        4.48265225075514     
   2.17575579428432        1.41648683779239       0.835493998564337     
   6.15863753226323        5.72251095883450       0.615478490268523     
   2.09973654922235        5.33629677866687       0.592095357037470     
  0.245243564333198        3.35638209661190        6.60507913868468     
   4.27009947651813        3.77964129984962        6.59137393974380     
  0.246327792409590        7.44918629427210        6.56870799606297     
   4.26496306601161        7.66465828742969        6.44476824507723     
  0.272115029984154        3.43317071211222        2.56718066561934     
   4.27847391358612        3.73119922506037        2.62892487615671     
  0.229760856044887        7.55125526012166        2.66856282932648     
   4.21263563250354        7.61744675445413        2.60138133793767     
  0.587151554137957        2.95780332568729        4.59281582467750     
  3.360106289770460E-002   1.32729646071466        6.98216260246138     
   6.36953736889721        4.26082861589101        6.24429284906267     
   3.97815692458466        3.81554993761313        4.60380939973630     
   4.71924440670550        1.86250716234610        6.28030580387174     
   2.18390210420861        3.21741141083421        6.95796386633262     
   7.94545127447068        8.39518678690074        4.65672037876222     
  0.694793658489906        5.58648643841295        6.17278506004971     
   6.10051008296829        7.47383781315328        6.74020117615999     
   4.41322129809711        7.32135685936753        4.53584358465006     
   3.92833827932244        5.64637886674738        6.88896806333014     
   2.29874199198591        7.94128857752272        6.33424010441391     
  8.955409614542920E-002   3.87503436086140       0.635131354948580     
   7.99082961965852        1.81400388383709        2.33916325427398     
   6.43715326511041        4.34174490502070        2.94081827810526     
   4.81059326360708        3.45860653041908       0.672190662687611     
   4.70475009748095        1.87355279463237        3.03223884538173     
   2.11727736447189        3.23930864132159        2.40948221518743     
  0.404486622246721        7.14677434550731       0.716232107611700     
  0.611882134048696        5.68440668021324        2.81429507577102     
   6.23835321759201        7.47268881755252        2.40281911678516     
   4.13532244653762        8.17412361464445       0.717475808187375     
   3.83080244892247        5.59518762772942        2.42336862239290     
   2.33833506913508        7.94218191664338        2.92704683357889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.530428193735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.02762141654831      -0.631722305082898       0.676725341017921     
 -0.320577797663127      -1.129775280845509E-002 -0.231693614270248     
  0.742259873627009      -0.191635591080692      -0.318542085997988     
 -0.788805277963504      -8.245867885500877E-002  0.117906023968537     
 -0.609814013565877       0.698208603221192       0.117727989767120     
 -0.957874683216364      -0.486993447842946      -0.657787354081948     
 -4.989041598127075E-002  2.221487004401687E-002  0.872352747915460     
 -0.644462114303028       0.745802325046953       0.757549770785570     
  6.237639895405915E-002 -5.742540112035373E-002  -1.95200255372829     
  0.661832007663336       -1.52511879737143      -0.340200556920798     
  0.565435418650707       0.850290991108552      -0.927989170134214     
  -1.17296770729578       0.805892985816503        1.22161742308886     
 -0.860455844504895       0.354366412593590        1.09503763296874     
  0.434951858138338      -0.413921209732500      -0.163063878311816     
  0.413791919570687      -0.856992390691966      -0.247122525009475     
   1.22215612552905       0.800110483633066       8.593490553434066E-002
 -0.388512385816650       0.564910264929304       0.206242248417924     
 -0.571592361091992      -0.645421824492013       4.412286468138387E-002
  0.873692506052577       0.205793358685076      -6.463752600918167E-002
 -0.413831817198543       0.644509044146468       0.151414857148882     
 -0.514735523938248      -0.149960235403760      -0.162085390323860     
  0.193647697304248      -1.152132722650323E-002 -0.300039727386477     
 -0.320956901847579      -0.438849862052510       0.182576064901102     
 -0.481658104274362      -5.416406302280476E-002 -4.635127000128735E-002
   1.14596458431415      -0.151346059005437       0.173355862936332     
 -0.109128267591885      -6.991116194783706E-002  0.127322866166078     
 -1.808644362343375E-002 -0.494545550508381      -9.720589202414476E-002
   1.26010705263635       0.159160307157424      -0.288172840576291     
 -0.488501765865694       0.177997024014659       0.817246472425480     
 -0.273243219436309        1.23515814447631       1.198500855659265E-002
  0.299540367505067      -0.307290117418898       0.122279651503805     
 -0.459617578055611       0.668741739022768       0.963187964189364     
 -0.605488841499023      -0.160755492234059      -0.829127622468664     
   1.12719743173440       1.831817771777174E-002 -0.392753528040310     
  0.263269554470644       0.117908084569937      -0.647239058511917     
  0.288427288877803      -0.860099232773380        1.19900792711676     
  -1.02071174123064      -4.236757605666910E-002 -0.161268393183956     
  7.041110679995417E-002 -0.321049889787748      -0.196232461149479     
  0.140002378605218      -0.556477010239182      -0.777064663658967     
  0.261037860083080       0.454495646532472      -0.143447455293545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.52853751764704        9.31652419626156        8.40163960661935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.8007428401894        4.70691157260228       -4.41662584299347     
**************************************************
     Configuration num.    776
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.459515624530948E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08514577401444       0.544093669548524       6.214580767287765E-002
  5.247120833165619E-002   8.07717554273052      -3.313939774225862E-002
 -3.651547627272483E-002 -4.174412159429709E-002   7.76861307874405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36007745417194        2.34055934314887        4.54879608364168     
   2.57658607564751        1.65146477320707        4.71450590854147     
   6.53923053638232        6.20644655600046        4.56885569905372     
   6.25045834887576        1.50084904015526       0.708820649093181     
   2.42534245510485        5.65625687078679        4.47846823129014     
   2.17187581371433        1.41091525810583       0.841884685011978     
   6.16958059530921        5.71959309461456       0.618978623348270     
   2.10135800009857        5.32909265223854       0.602425522426336     
  0.251950155988652        3.34208130126601        6.60041997435550     
   4.27783988169219        3.76291422399057        6.59101464387442     
  0.242428544973796        7.44562769078024        6.57753726349843     
   4.27194973671311        7.65268305253834        6.45807160911740     
  0.291338563027037        3.43490819554018        2.57076355911172     
   4.28225801766597        3.72848684643018        2.63687905157367     
  0.233188808314754        7.54539062010363        2.67131577435373     
   4.22841347681347        7.61213795170034        2.59909853754035     
  0.605535258188419        2.98620719045211        4.59536493736002     
  3.692003370235724E-002   1.31827650206227        6.95436880390647     
   6.38383791926326        4.26742661583805        6.24741148901764     
   3.94031823143650        3.82367774989043        4.60606982348171     
   4.71700787237752        1.87218244563298        6.26606634342956     
   2.17968943627457        3.19719352034333        6.92036691719219     
   7.94390903477305        8.38389759586743        4.68588324674540     
  0.719614189444816        5.59254830248096        6.18907463876109     
   6.11336000209542        7.47333749867678        6.74844190023989     
   4.42684284501872        7.32129133374008        4.54952223520918     
   3.92416675747565        5.62522167944232        6.88574172621042     
   2.28004724027227        7.94422056843504        6.32957585931718     
  9.045649158780522E-002   3.88299629296062       0.655153365213655     
   7.96912629528626        1.81847849793815        2.30668340857253     
   6.44694087650221        4.32398376948847        2.95158794473808     
   4.81352205948522        3.46837628802988       0.687643026150099     
   4.71153672439840        1.86102301230821        3.00397025962383     
   2.11850097980515        3.25113832518609        2.40634276991323     
  0.415465389374262        7.13661741124492       0.702840653698411     
  0.610876089648714        5.67413602343689        2.78545058746105     
   6.22248409993999        7.46560319337818        2.36934160925941     
   4.11265617553865        8.15930409213786       0.715657000274863     
   3.82006791142866        5.58231273010957        2.39691412221201     
   2.32650567886755        7.92224054596316        2.94517651768279     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.643245987725     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.21216491224732      -0.623069580454534       0.674393394762407     
 -0.483273686042323      -1.194055800635452E-002 -8.286630504113932E-002
  0.764310330964810      -0.229054590408623      -0.173199925559983     
 -0.789403614573725      -1.565741345758647E-002 -2.652148420032707E-002
 -0.701481185759460       0.755323560005852       0.269684208197247     
  -1.01838747279630      -0.443607517136127      -0.831466502703359     
 -7.108954978602867E-002 -0.112973248647641       0.762851748358273     
 -0.612771432607306       0.721572620384025       0.504418042302325     
  4.514098150348587E-002  0.165349298086661       -1.66609584539805     
  0.492710521433405       -1.18059630485745      -0.222496224768349     
  0.675470725442935       0.784005482434758       -1.04966168218703     
  -1.39025046440577       0.746459802122577        1.12541484846815     
  -1.24836285698468       0.370305226679929        1.19109094341180     
  0.416152039438721      -0.376488957384735      -0.347604882411998     
  0.391059765551068      -0.707913206751940      -0.324232861506381     
  0.796856034520864       0.739863810490255       0.179177409636444     
 -0.452766034721154       0.410792910400547       1.388139034119915E-002
 -0.722897086621643      -0.518435542887178       0.274260046617775     
  0.761273679863736       0.118099371534905      -0.157607638000260     
 -9.268761165309244E-002  0.454900353768666       1.486129675589280E-002
 -0.424264412574985      -0.264799210938009      -0.114510593162924     
  0.254600545359865      -4.970548006960213E-002  2.936006749822866E-003
 -0.405103780609868      -0.455481442042888      -0.345505654343750     
 -0.583990375305709      -0.134816582901628      -0.151928377987192     
   1.02335647430087      -0.164238528132715       0.189876488056946     
 -8.449300269122223E-002 -7.821378393110151E-002 -0.130830615036584     
  5.761116664634159E-002 -0.388209362405064      -0.121533674246228     
   1.58431072594859       0.145236233815022      -0.239909906561120     
 -0.371214225442550      -3.099442278090947E-002  0.402801673543381     
 -5.078592842223410E-002  0.915707664387471       0.300682683805397     
  0.214731412062101      -0.200112885771363       0.183004732620537     
 -0.438406014487849       0.515163429431667       0.760602186973878     
 -0.621702698757141      -6.672475456778451E-002 -0.604352413497639     
   1.34441994213836      -0.136803961628242      -0.451427578781553     
  0.204827660019090       0.241094364737994      -0.300553165721191     
  0.187684674933282      -0.673602187924828        1.37264465688834     
 -0.810816658466580      -2.212934678037100E-003  4.917962602010080E-002
  0.160093139413529      -0.297947639552985      -0.187171873215870     
  0.281850427880738      -0.407171961167412      -0.512591882452789     
  0.482820004255343       0.493976583450994      -0.235852283956784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.63155786831283        9.63686076324169        7.03641061443734     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.4930462095327        4.31466043241060       -2.52708008578824     
**************************************************
     Configuration num.    777
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.441848320493951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08720753617965       0.540019441365032       5.885602132230155E-002
  5.243436557662759E-002   8.07482101317486      -2.851140960392849E-002
 -3.651791976561711E-002 -4.174691497029032E-002   7.76913292818323     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35810237775894        2.33794093672718        4.54439109299539     
   2.58927909880520        1.64628890828049        4.71169797248415     
   6.54805296735780        6.20100686782711        4.56555656418064     
   6.24839811551018        1.49576540275875       0.708339315806066     
   2.42383729460617        5.65571420149015        4.47547359020883     
   2.16651739453188        1.40452653861978       0.847458500329708     
   6.18186662697552        5.71612010871249       0.625249320888976     
   2.10321383505831        5.32288936546482       0.614079111013332     
  0.258679570150665        3.32870352094590        6.58893794658899     
   4.28969359601832        3.74012099840223        6.58887121296105     
  0.241946089154154        7.44517161181270        6.58256050446718     
   4.27462735798570        7.64249795007416        6.47680197168109     
  0.303595627241529        3.43790356286902        2.58096908259522     
   4.28776616925953        3.72363361622865        2.64615294958215     
  0.239870361621636        7.53665030501391        2.67450214128384     
   4.24835745557820        7.61214296495584        2.59936198726900     
  0.616543055873799        3.01968423111150        4.60095063528257     
  2.898347715861831E-002   1.30199971609195        6.93132315814661     
   6.41289691325905        4.27555540206857        6.24772348965514     
   3.90267417058446        3.83702371860590        4.61477702635001     
   4.71096254515230        1.87937781081277        6.24996333280037     
   2.18366116415302        3.17503631036619        6.88405887841306     
   7.93942347288869        8.36788576956872        4.71341588166093     
  0.735714597463367        5.59965374574554        6.20513402864469     
   6.14347446172619        7.47040490700374        6.75884290844506     
   4.43932958738786        7.32038206554606        4.56282047206061     
   3.91810795804079        5.59531564184045        6.88362330622925     
   2.28608562211227        7.95192941238755        6.31957887795203     
  8.274302228750358E-002   3.89165761508794       0.681676250407360     
   7.94647476910602        1.83309874905434        2.27985877360836     
   6.46138105291546        4.30305794500932        2.96548179398831     
   4.81239831584388        3.48572892591250       0.712726599462636     
   4.70974635248441        1.85125028963070        2.96753535597178     
   2.13822729155276        3.26113732210129        2.39623276646202     
  0.428163487692790        7.13145218036827       0.686513838955259     
  0.611898971851075        5.65481631109806        2.77844105974490     
   6.19655302934185        7.45813620331673        2.33873385904930     
   4.09286719100027        8.13944447079895       0.712513286635065     
   3.81175310447060        5.56167699573038        2.36579888277475     
   2.32567053836217        7.90815522390885        2.95993196243917     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.855402859735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.31087364544783      -0.649033226007485       0.616108801897775     
 -0.598981462469467       5.160570229808993E-002 -8.939920154854997E-003
  0.739254511591271      -0.262828321221663       3.543152021950959E-002
 -0.822285132060177       6.981051139055271E-002 -0.157733108097088     
 -0.715263441646797       0.794799264212283       0.430248648161000     
  -1.02865562292930      -0.355339921198451      -0.941068429873598     
 -0.145234555627628      -0.256031726935123       0.595948715287384     
 -0.546713111420356       0.613407961336377       0.248767008378569     
  8.168011370379416E-002  0.405201790917646       -1.21739441350870     
  0.259235291423605      -0.684471566149111      -4.906691855689099E-003
  0.727282826077795       0.626424336905803       -1.13087437922207     
  -1.19637493967974       0.581644594045588       0.949474676204051     
  -1.19368385767118       0.341764827685824        1.16691375672208     
  0.316558184703263      -0.291261507532396      -0.531083787375088     
  0.341074245877858      -0.466549204176723      -0.419702618191684     
  0.319465107073064       0.605004746086712       0.234609924238748     
 -0.432396373806035       0.210771677236801      -0.213113059337800     
 -0.763345003149788      -0.272493217843945       0.417435947856391     
  0.521133677107847      -1.806696908930868E-002 -0.230741813363261     
  0.271559341316351       0.205348818122994      -0.161190735786787     
 -0.259121870754402      -0.430785125411382      -7.227755203242961E-002
  0.171826165549940      -9.677531978318894E-002  0.282088345646967     
 -0.421982274277141      -0.418711729403841      -0.859083300855307     
 -0.592521253468757      -0.197777878018361      -0.255400504690275     
  0.585593927643849      -0.145476159465111       0.183278364750222     
 -3.472333891193870E-002 -7.345499068871823E-002 -0.307006306566701     
  0.155275877874444      -0.200146710562346      -0.160176505496702     
   1.56544540719615       0.107726555510663      -0.152162914939182     
 -0.173307227610596      -0.251573530136138      -6.848794649041551E-002
  0.213887671995610       0.434682971100072       0.601182291430208     
  7.843896093306485E-002 -8.591801208559008E-002  0.259632638568038     
 -0.320882360209337       0.274216803942813       0.381017137778990     
 -0.529741122216872      -4.425359444500545E-002 -0.262920247267204     
   1.09676978979184      -0.262362672390011      -0.426428738891067     
  0.184785151277269       0.327938193821689       0.176004970659797     
  3.541453466711480E-002 -0.342437189185126        1.39597830751677     
 -0.434387672933053       4.273334262448204E-002  0.249563503433377     
  0.222126013079808      -0.256471281335299      -0.156253675216361     
  0.415919825703758      -0.119156363749203      -0.183084464696902     
  0.554878878789496       0.512981862256801      -0.311197801741117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.05108518856921        9.76838654196275        5.87765505077407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.0378816303009        3.84490586458668      -0.861674977000078     
**************************************************
     Configuration num.    778
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.441848320493951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12466330670344       0.414144313009306       6.546671859444714E-003
  5.217899754355383E-002   8.07859346948911       3.146023273635171E-002
 -3.665020797481424E-002 -4.189814550728563E-002   7.79727704724061     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52503983498290        2.12288703656832        4.56116696505981     
   2.67208970545145        1.59969921998400        4.66168203140117     
   6.67742598528895        6.04415660536750        4.60464572127939     
   6.16113634188475        1.39244217306965       0.702295628845178     
   2.46152145784971        5.72868733769939        4.52390845369495     
   1.98991573411254        1.25935618302121       0.810785891818157     
   6.29692507691295        5.55655719858443       0.718120600596298     
   2.12781095605896        5.29977329016727       0.719950609384143     
  0.342729001331017        3.38910942582897        6.50104870836577     
   4.37437805004511        3.54399848388668        6.54940759884203     
  0.331581850638772        7.53228421001433        6.40218908106197     
   4.38220865638227        7.53829404863007        6.60787678717415     
  0.310858108451889        3.48111990184080        2.72301989767032     
   4.36422340621400        3.62971424541326        2.55377412164377     
  0.284133987761057        7.52359948578953        2.65048707440703     
   4.38350767973234        7.68927980813696        2.70351949768429     
  0.817036324253143        3.01488781441761        4.65340575844026     
   7.79419526903893        1.64134660183576        6.68030013026258     
   6.52607671409655        4.07508629302931        6.13461390198776     
   4.11167444643212        3.69538674816853        4.59094351220840     
   4.75823401950619        1.64229771410335        6.24846308105726     
   2.20554933650851        2.94250638309493        6.90955154914788     
   7.94614703909332        8.17088359151991        4.61736818587330     
  0.659421080360331        5.60758806257580        6.17604887953824     
   6.25479206155405        7.29598207787889        7.02210246764751     
   4.53771828196452        7.25565593182680        4.64161192524628     
   3.90364393262406        5.41078296561077        6.89089261089997     
   2.31867103392738        7.84009705341895        6.30080970662211     
  9.904374995471947E-002   3.74984687533888       0.680713118295824     
   8.09904669496902        1.70274402555367        2.40934949918763     
   6.55982594052205        4.16306727667945        3.01409160509923     
   5.01184421590514        3.36010018922888       0.647512405921687     
   4.63781302603817        1.72184338049382        2.90469775456700     
   2.15128628899708        3.29910118454689        2.29657702951090     
  0.820774708521351        7.29299302711526       0.707204277071771     
  0.611843940963230        5.63334306177491        3.02316096795336     
   6.33838950382902        7.42580948871388        2.34983818413259     
   4.09740713104860        8.00739404022851       0.788173434137129     
   4.01794106648553        5.54624072324068        2.37028265859261     
   2.43173143798784        7.92959776039754        3.01267818379956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.152642032743     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120691026352314      -9.241841218829483E-002  0.435974056355778     
  0.180381805942462       0.181761384412540       0.159905743868292     
 -0.435746728416788      -0.522534309775478       0.230764392732025     
  0.436684229685506      -0.453948483683166      -0.554432441281610     
  0.867950658792732      -0.209159455959158       0.656180761812322     
  0.513618137378272       0.479153489911832      -0.544461842840210     
 -0.657069056254342      -0.406452462516840       6.193582016516742E-002
  0.461645840248335       0.109562703438972      -0.529683040638971     
 -0.192482928239424      -0.328586198065264       0.438969275096957     
  3.629986552886738E-002  0.197735599234352       0.114023057690187     
 -0.138192767691147      -0.511907505537635        1.64320294791498     
  -1.21585908592732       0.323372739652685       0.438277762330770     
  0.481987066132030      -0.314720451891676      -0.496469920014169     
 -8.290813442849103E-002 -7.319956827412077E-002  0.804254642236385     
  0.233260563969159      -0.598818618256937       0.512905473524371     
 -0.118815640875798      -0.507578077859333      -0.286875450005275     
  -1.08207616796765       0.568951080593740      -0.688784010995399     
  0.532288526028892       0.162324359591968       0.792132962949260     
  0.614567560948423       0.468680493029578      -5.177891195879711E-002
 -0.646988528040763       0.585062610181901      -0.157962757373855     
 -0.199675448409638       5.794185999609665E-002 -2.644267260373486E-002
  5.691170589048387E-002  0.423066919090599       7.987173093323084E-002
 -0.187638097106799      -0.228781059813223      -0.913960607187240     
 -6.943329540610489E-002 -0.215028366189072      -0.102253624905446     
  0.133061367839782       4.284705197050127E-002 -0.689947912659864     
  0.270791293448868      -3.413802494883560E-002 -0.134293415781053     
  0.117124858227665      -0.140268001187586      -3.709231791608032E-002
   1.42311299027375       0.279452344314011      -0.341596855957861     
 -0.170304613079415       0.377271051397479       3.995347085362241E-003
 -0.423186586987027       0.549784256013208      -0.566233252174835     
  8.116234464783206E-002 -9.935088069496745E-002  0.124456233471338     
 -0.812355665811150       0.829582795372137       0.432964061527377     
  0.250822383248560       3.284013623173145E-002 -0.188002580665656     
  0.898667976224534      -0.179307900908832       8.833520486994320E-002
 -0.826711298343372      -5.937786242917582E-002  9.720081158252815E-002
  1.448238685838032E-002 -0.176808386590390      -0.332956453756127     
 -0.428888174968995       5.912450138599868E-003  0.146731832368016     
  1.146761300321318E-002  0.224102051166928      -0.397000627344207     
 -7.717233412505843E-002 -0.537072008160788      -0.296615953633709     
  0.245716790161090      -0.189185694661364       8.138256439287909E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.92217565508536        2.82280526828236       -8.63785533219859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.79136425472017      -0.514902680649650        2.88229673792308     
**************************************************
     Configuration num.    779
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.441848320493951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12601068831532       0.402159908087522       1.715210010072771E-003
  5.216635061788723E-002   8.07882378567767       3.449065992221798E-002
 -3.666220356762356E-002 -4.191185874714798E-002   7.79982909170783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.53979081352117        2.09827614045781        4.56692494216088     
   2.67814757352671        1.59868536375701        4.65483099227462     
   6.67937616133985        6.02644603596255        4.61207257636645     
   6.15771569095464        1.37741193799416       0.700169045399352     
   2.47529930040853        5.73570448980182        4.53691450849167     
   1.97510905391405        1.25002610032558       0.800558355659035     
   6.29887163060521        5.53626806254332       0.724336371866724     
   2.13475716007639        5.29981647320705       0.721588417191277     
  0.338321755608332        3.39616819628288        6.51524028118089     
   4.37794740730122        3.54022516844965        6.53198062770998     
  0.332771708870258        7.54376595155931        6.40776628565261     
   4.37779734085847        7.53802888330793        6.60136664276677     
  0.311194697619891        3.47498296132617        2.70492000358615     
   4.36855264530683        3.62150238444673        2.54559379130615     
  0.282579925274315        7.52210252659119        2.65414863362657     
   4.39912956734935        7.68133332980432        2.71011223352337     
  0.834842704207252        3.00819961690356        4.66311844681817     
   7.79514813521937        1.62373618757289        6.66900914095856     
   6.53939092717438        4.06670425786471        6.13060295607949     
   4.10958386080634        3.69302413177109        4.59468159230325     
   4.76024404441950        1.64806433251220        6.28037494635758     
   2.23110914409201        2.96011468407802        6.91780675365256     
   7.95527482428238        8.15323287895046        4.64204431625681     
  0.647628085661269        5.59139272804516        6.16819383820879     
   6.28548310560084        7.27599062508205        7.01922155843222     
   4.53184459303230        7.25160667221346        4.65780381486453     
   3.89620121741842        5.39232630448670        6.88717570750782     
   2.33663433000452        7.80674955008481        6.29559033593355     
  8.861836298238886E-002   3.76894831431697       0.666307835555717     
   8.09881182091028        1.71601269351943        2.36746194450320     
   6.58351638168081        4.16058020575159        2.97636063310322     
   4.99566709129527        3.37093010403071       0.664171146673961     
   4.66083338238171        1.72674212593399        2.90968158595140     
   2.17984891575469        3.31325447963240        2.32506530907312     
  0.833873917838274        7.28943611075067       0.675837883027206     
  0.627832486722039        5.63201819284430        2.97526216013290     
   6.33339093020482        7.42878332707219        2.35435732080380     
   4.11124626805776        8.02337991240424       0.783400911674509     
   4.02250960113892        5.50878179060781        2.37200788212599     
   2.42246022722171        7.90823573314028        3.04772388636657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.189867924062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.186705574909363       8.236200929468879E-002  0.368030036729064     
  0.172687664209093       0.273892090480487       0.216021792028865     
 -0.317533573103320      -0.532615694121468       0.263684531185156     
  0.269451466018733      -0.227806399974151      -0.616413106291836     
  0.630324938632610      -0.373521541710749       0.582812334151607     
  0.752392693594249       0.665807468104242      -0.540798863729377     
 -0.719969308897554      -0.257705952046022      -5.352306989574550E-002
  0.490442651732126      -1.293061258045127E-002 -0.546334455881675     
  0.189343265458925      -0.319774798791080       0.152789761323761     
 -1.625705322969169E-002  0.248456361647198       0.571300121416436     
 -1.919928146132115E-003  -1.06748885436453        1.83522544216574     
 -0.862126755090437       0.213781756326002       0.697432285850774     
  0.873138609780066      -0.246148541699951      -0.294632278456252     
 -0.132902469212540      -0.173699025129431       0.956294532819829     
  0.327527700993528      -0.479227129649446       0.311666594650068     
 -0.415640951764511      -0.428855683180436      -0.320171807153123     
  -1.27313798970223       0.553220589372374      -0.721643242279764     
  0.538482109247177       0.398715560498523       0.911850772338768     
  0.436738716567997       0.392748330108770      -9.548950532734987E-002
 -0.506609769819073       0.562550731257592      -0.316801102356700     
 -9.679921004532753E-002 -8.359986970188273E-002 -0.289846652063831     
 -0.261619300527388       0.260524008826555       0.148391542324101     
 -0.275446196052061      -0.173929741203846       -1.45881809849655     
 -1.717636576178638E-002 -2.291343108262721E-002 -0.151542039455943     
 -0.229396497135285       0.114169278771066      -0.696875886708001     
  0.449863501151133      -4.867638903752557E-002 -0.402990180449018     
  0.198384586667588       4.897041093947033E-002 -0.103180654897659     
   1.26429621217085       0.433983953928042      -0.327467648885252     
  5.597256683366541E-002  0.197485998526812       0.123672724988066     
 -0.337573996904672       0.115445258148913      -0.302937834670510     
 -0.161658477138453      -0.103979708383610       0.404113888814999     
 -0.615204811613011       0.611167954406205       0.183732238708762     
  0.227895847327343      -0.103123933908452      -0.141885904927636     
  0.526489451614324      -0.375292501580170      -0.112680884826784     
 -0.886752415736292       8.087563988235506E-002  0.320980590736244     
 -0.112295913696747      -7.363235786690846E-002 -9.227435181898838E-002
 -0.243580536508219      -2.007348366353381E-002  0.212302820631308     
 -9.216118297747435E-002  9.977980759700629E-002 -0.192803745115570     
 -1.336697574441774E-002 -9.081246918093189E-002 -0.289676184715085     
  0.346742758307563      -0.105811187249259      -0.186484191506905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.91744790470714        2.99400993168948       -9.48976367982326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.53023986328620       0.264855012188701        2.33036356057276     
**************************************************
     Configuration num.    780
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.441848320493951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09897617318581       0.329342845905900       8.792075069919737E-002
  5.249935951698385E-002   8.09087877861263      -2.014939619693779E-002
 -3.634735579880476E-002 -4.155192797573821E-002   7.73284569879786     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66143467826660        1.75796824560922        4.60250875063115     
   2.66682106791033        1.69426050431396        4.43033520186918     
   6.68720799276627        5.78852338121328        4.56438870437494     
   6.33666367703298        1.33944400422924       0.800172942495924     
   2.63319083305901        5.86968536994107        4.54809201768049     
   2.17873636536263        1.30278260755559       0.589781468484811     
   6.25166289791667        5.43462406605650       0.703692706382762     
   2.30982594590429        5.27438308557678       0.681472565634258     
  0.400976508110764        3.30653201218431        6.45621898239835     
   4.53715336491166        3.51471184871622        6.54034103244939     
  0.421516264573475        7.35780160159548        6.51618687248060     
   4.46702005259968        7.62171096499272        6.51216558506227     
  0.403317528667847        3.33396581171046        2.53304664017550     
   4.49593482073600        3.57209791610989        2.70727494140775     
  0.425069514346500        7.48885991412657        2.54324261128525     
   4.50571613418404        7.64401006862066        2.70295196649773     
  0.551831196387664        3.03538553689776        4.56154786115660     
  0.101994953163139        1.27709782541904        6.87895992926783     
   6.54005822210520        3.86001838677315        6.25300412501263     
   3.98482366469999        3.83556661252562        4.54970339538742     
   4.92854843983634        1.55225774874925        6.11130659590770     
   2.31535639252270        3.13557145798491        6.75458843603034     
   8.10858393185676        7.83675737088224        4.56950436864033     
  0.876283965668818        5.54577150299412        6.20124845293756     
   6.40249690655200        7.27925120942599        6.93817216028811     
   4.94295646549041        7.06088120551475        4.55495842236959     
   4.06994044842956        5.53532468539303        6.75689701660513     
   2.61411401261246        7.94125004655895        6.03834128423828     
  0.186202278600753        3.75428846700665       0.610889995452790     
  0.118294737037981        1.27460576875698        2.43705810459880     
   6.59650750040675        3.88040952198692        2.87607993738796     
   4.89689662753256        3.24474458009152       0.690911982814532     
   4.81464688075963        1.65584811063419        2.95936880608369     
   2.30433296998058        3.09119357952024        2.27784404405361     
   1.00421608266504        7.21334976239791       0.662481370532839     
  0.762518623616110        5.58495852766618        2.83350550107688     
   6.39962937546583        7.39318107723017        2.23559836902225     
   4.24898054613349        8.09119108473642       0.646999140275734     
   4.17784237510911        5.41917201314554        2.35488902212280     
   2.62283023152068        7.87317283995162        3.00137372277325     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.150103755244     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557811955940709       0.389020080833438       4.477504651280639E-002
 -0.434819308819893       0.627618442602414       0.830338922286198     
   1.79397010487886       -1.12806933519509       5.060803624417892E-002
 -0.226032562331927       0.273311873003587      -0.497966348549006     
 -0.492934720308172      -0.683490036603281       2.060428920531000E-002
  0.365889899885520       0.404043931105270       0.165766867400385     
  8.561829279949176E-002 -2.783838243665395E-003  0.159850628950206     
 -9.538270715877062E-002 -0.783295288950694      -1.885623315203160E-002
 -0.152913480955752       0.646545089669118      -1.984832621706929E-002
  -1.17595622087638       2.469499346196698E-002  -1.19566701737615     
 -9.406359409422108E-002  0.738147503315845      -0.687396281709415     
  0.898720875234179      -0.365156636455235      -0.324688710958704     
 -4.584686850881321E-002  0.680480033464013       0.583294971405763     
  2.916876570961710E-002 -0.288983812652924      -0.948269257746190     
  0.445883995517113       -1.53797400539210       0.774274651186251     
  0.551184012899396      -0.196774675809212       -1.33658943265153     
  0.435594218390758      -0.310187204803510      -0.602010588619877     
 -0.237112563141365       -1.35768480347021      -0.278146058993128     
  0.550418044201569       0.762781914017409      -0.266715009622562     
  0.372932025856711      -0.296947687224739       0.446136753012892     
 -0.762583797600252       0.559167761733800       0.437394186453816     
  0.266776179442149      -0.395528523876429       0.164407800487224     
 -0.160666125923257       0.616895304616011       0.619586808188883     
 -0.329253777618512      -0.277927880144812       3.982925580030371E-002
 -8.354241725241210E-002  6.841816328204545E-002 -0.271576528538130     
  -1.71537386969624        1.36359672678418       0.254400362765428     
  0.454255617644852      -0.829748451947776       0.558526134005250     
  0.115748983449027      -2.325864973010503E-002  0.168244968886100     
 -5.400725847048461E-002  0.268414690426681       0.293197986231542     
 -0.177414482486374      -0.314548858578283      -0.830108712685075     
 -1.911659519465304E-002  0.452097380202820       0.271852507153455     
 -0.281196689232264       0.455423503282279       0.556489431944792     
 -8.502540524131884E-002 -6.420050889026653E-002  0.406608126815919     
  0.169145236054786       5.426088086483394E-003 -3.587577187380687E-002
 -0.377362552997372       0.623735695973692       9.198081766474435E-002
  0.102765649245018      -0.286217428097332      -5.032644055571633E-002
 -9.362542429462364E-002 -8.388829760356246E-002  0.317793199634893     
 -0.336083074667177      -6.490436014246424E-002  0.668133501299702     
 -4.956386892585763E-002  0.485695670198307      -0.418745730604932     
  0.208568408350656      -0.127566646515222      -0.110404470236388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.62144484047400        4.44012209993392        12.1470546598735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.60952481758481        1.24433833151129       -9.45718607362101     
**************************************************
     Configuration num.    781
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.441848320493951E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06891660038695       0.393380801658590       4.823845407762768E-002
  5.262761338880318E-002   8.10612651237460      -2.647077922188574E-002
 -3.666491968876216E-002 -4.191496378928086E-002   7.80040694242919     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82730358983189        1.67292472201365        4.48059471459351     
   3.09653010998657        1.67084341293075        4.36150763484597     
   6.82886012851284        5.73094213290524        4.46456669264501     
   6.47007266195188        1.32007195615514       0.674590676684170     
   2.81996503529493        5.72062426710411        4.48788018551627     
   2.39112079451994        1.29615314027983       0.456008627084076     
   6.71830199951894        5.42374813809552       0.565448160118002     
   2.59889964876192        5.28741759623006       0.570098537237579     
  0.687120124739891        3.25345523479636        6.31549209114066     
   4.74572814167179        3.50010374862561        6.37435504976599     
  0.750673656910278        7.32637843511756        6.35514874273069     
   4.69755708013807        7.54510262106663        6.45796499694632     
  0.691921218444936        3.25244319922120        2.53403963723301     
   4.71710327750223        3.53916231284005        2.46950374567414     
  0.713263718139472        7.28128664093922        2.46224376190854     
   4.72429006707133        7.53463819933160        2.47989140936067     
  0.997040675449195        2.87279103962917        4.44194918572240     
  0.317692105003949        1.01341748343408        6.79601124779721     
   6.76888667107816        3.87569490635185        6.05123357846948     
   4.26918710522822        3.83815865935066        4.39175651856819     
   5.12410217400669        1.51292139491063        6.03100198205907     
   2.65111193441074        3.01220016370836        6.60519803252622     
  0.188911409516479        7.38380601196793        4.34307455311442     
   1.03354706096585        5.44366447666693        6.16898514513470     
   6.64141811073035        7.29649633722510        6.74441356014981     
   4.95495616549354        7.24117001056631        4.37478112604265     
   4.34180122377881        5.38257768958420        6.78036494413564     
   2.85838898814777        7.87466059726089        5.96124439008348     
  0.455796964287186        3.59300056043367       0.543836403920795     
  0.167804869701238        1.07965181079970        2.14442017442448     
   6.88710447878907        3.95960165738795        2.86466045747292     
   5.22912864090955        3.40746368984069       0.621967058834243     
   5.03483941980423        1.64741364968919        2.88882729677544     
   2.54105663172828        2.88459228700086        2.16811327204362     
   1.23911810780241        7.12275943078113       0.517304941327275     
   1.08526480335088        5.38655615599890        2.65270281509225     
   6.53713110177712        7.33234095952108        2.11914293228299     
   4.34839951091750        7.82606240843700       0.517343787599209     
   4.27491585379559        5.33794286664959        2.23999212062144     
   2.88490494467753        7.96301805007074        2.76548112619467     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.990824217872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06600078696031       0.185640024785078      -0.193567530740606     
 -0.874100153991957      -0.980594422238218       0.373921161685007     
  0.253443634755142       0.429875469342556       6.056035569265112E-002
  0.627290883006870      -0.209068053764909      -0.696405863841488     
  0.188763803021103       0.265842256765784      -0.440371595696008     
 -0.356537409052416      -0.900208464559672       0.478399428714999     
 -0.790058800844533       0.312040307868378      -0.131901164954502     
 -8.296068640992088E-002 -0.828133448015716      -9.509750579578342E-002
  7.253239208319319E-002 -1.581086431868547E-002  0.483657293250106     
 -0.302258651337436       6.982553326259912E-002  0.542750593589637     
 -0.652236497868791      -0.200296566522682       0.313399184391121     
  0.501281833832808      -0.273430031504617      -0.998479749893018     
  1.883934007823071E-002 -0.146988117927878      -0.443124653026742     
 -1.461157989416234E-003 -2.493578936523677E-002  0.656299831886272     
  3.687773922558380E-002  0.879883849416585      -0.610714866156907     
  -1.30619774577508       0.154137308153666      -0.494761408213931     
 -0.498878016815160       1.612216453465740E-002  2.735959737027580E-002
 -0.278235387270698       0.922497179043738      -0.408914919558007     
  0.779031436292004       0.205674328099370       4.253300821994049E-002
  0.445402766916991      -6.303472342445442E-002  0.310100116878396     
 -0.581767080343728        1.02736385159132       0.652833963613367     
 -0.309421741753497       0.131667622034176       0.324393996059000     
  0.268947699955897       0.186065998880085       0.511893669503067     
  7.860027084999373E-002 -0.397631045161289      -0.504529571088794     
 -0.466509840438499      -0.370862028681786       0.178744555472015     
  0.362685629468758      -0.575265302363590        1.05439419914208     
  0.475641687448400      -3.833476929801971E-002 -0.910971896778905     
 -0.460546640144573      -0.406395907787136       0.225898571136647     
  0.359250520845581      -0.133155211182797      -0.672003063421321     
  0.330959567219780      -0.206455754396315       0.398176457287710     
 -0.192601363611637       0.181902108303417       9.463940136006808E-002
 -6.911477207974771E-002 -0.651281991995843      -0.701373034932059     
  0.600380506440697       0.109523112566730      -0.623760504967604     
  0.352912035910135       0.501070411818882       8.029218454384748E-002
 -0.516052683026371       0.284744701824965       0.230692484621329     
 -2.254404424216489E-002  0.342734148773300       0.580106963320973     
   1.13347061466775      -0.632720848585552      -0.163519983036560     
  0.246737103864942       0.592387463696610       0.300845846789832     
  0.188418656568439       0.962787648271831      -9.428006507481882E-003
 -0.682912289648107      -0.697326647408609       0.211628096792044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.33058416952796       -2.11730115484807        3.04868792734104     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9389222104748        4.79921219160285       -2.86372729563321     
**************************************************
     Configuration num.    782
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.445443126777882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10855246843603       0.377125269708969       4.551648799570874E-002
  5.207162942028741E-002   8.14281092805101       0.143624260347097     
 -3.673098019682716E-002 -4.199048349152491E-002   7.81446121696972     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07637485590562        1.68899552173215        4.28950253260315     
   3.02469750119345        1.52190892017852        4.26647999541419     
   7.27403159001387        5.79872822249863        4.50494386533678     
   6.75947867920024        1.17752275862227       0.369466450641335     
   3.09783680302474        5.55702694468581        4.34586002376408     
   2.77464765415658        1.17637117733763       0.432032670183665     
   6.57928202287923        5.40318831468272       0.570336332141791     
   2.58632156333499        5.11757993424464       0.400435019562110     
  0.742000319772615        3.21041330610450        6.27744729593514     
   4.82093975191671        3.35538086487362        6.33099423726569     
  0.973878753194230        7.35183494971509        6.42870192670711     
   4.88411674076571        7.45851023268213        6.40061471752617     
  0.780906918583679        3.27771627115192        2.37169094481284     
   4.86662508605662        3.41786082269656        2.45402887458035     
  0.994534411488042        7.34493894222898        2.47677043323746     
   5.00572565431088        7.46184041632329        2.49997276736082     
   1.01261242301348        2.87999733296041        4.33656617262159     
  0.326659831158152       0.953423560991674        6.74517501705248     
   7.03614397354530        3.97417092923462        5.99013024365330     
   4.43198982975662        3.45370700717055        4.41513711253149     
   5.18199611264645        1.50583135476406        5.97479164584747     
   2.65237805982194        2.87256665003295        6.54318284834418     
  0.495863963916446        7.66026176689913        4.43783273646517     
   1.27263729744671        5.52510949105690        5.98855562931826     
   6.84025882705739        7.08242768903321        6.66527346261550     
   5.17481866216627        6.95646399332833        4.36227690500387     
   4.31035104952572        5.10915836130277        6.61008332223012     
   3.00892249778274        7.86966767061582        6.15866683526599     
  0.512478896082747        3.65366385642431       0.383521160972562     
  0.458151892025030        1.06976595049923        1.89493923101486     
   7.02280941640422        3.97004075816203        2.74237775719421     
   5.25523174194328        3.02741902401523       0.462803095943847     
   5.29068070612127        1.54913302547368        2.75739552257151     
   2.67336290405950        2.95743584293710        2.13466431000250     
   1.43404610224418        7.13867054178624       0.473690896676794     
   1.36644784825210        5.52978199993091        2.76115651267829     
   6.90512340863220        7.18205288289316        2.14638981054196     
   4.65509098881768        7.75150091833708       0.578742890935117     
   4.42162820034579        5.25940940052115        2.08970468792688     
   3.09044062629038        7.81855724319317        2.89551476550809     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.159874494864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.337967157087040       0.665585636346886       0.386297442765446     
  0.185672769399359      -0.309009091728434       0.723981910709561     
  0.261065827667278       3.634275469130391E-002 -0.312554832122757     
 -0.499600179173942      -4.702142269696669E-002  0.728402935933380     
  0.314879869200837       6.241871568434205E-002  0.327295750551464     
 -0.659864178342218      -0.131279141913317      -0.229070520170785     
 -4.212400517405498E-002 -0.748359564158378      -0.458212823806096     
  0.495842886127577      -0.362628571311273       0.273412440187753     
  0.713345756402802      -0.276263544124116       0.249378407881776     
  0.217103194271258       -1.02192094803568       1.497815285003711E-002
 -0.609518282015436       4.729692534424886E-002 -0.837346863203679     
  0.192809936750555       0.148143827945464      -0.449747053124904     
  5.374942910811843E-002 -0.387958429845067      -0.157796857931473     
  0.249613301591048      -0.418345636926333      -0.484051967092267     
 -0.461290479911369        1.01447835019121      -0.514795092524625     
 -0.908505870801733       0.233933220527146       0.135009613720049     
 -0.180971074479463      -9.083792731832373E-002 -0.164282048736258     
  0.812570105430228       0.906582679235689       -1.31301346480518     
 -0.699759988372074      -0.242068114523942       0.137305705795166     
 -2.047976874062505E-002   1.22644343985940      -0.802192820526957     
  0.640365660563529      -0.857106834124043       3.287897919656898E-002
 -0.384336303323885      -8.660336798282225E-002  0.475217324645810     
  0.199573034461194      -0.218426575486823       3.440299801706486E-002
  0.114286243362370      -0.651331482257628      -2.086939554103945E-002
 -0.760359419630456       0.178705205899400       0.272461789317052     
  0.159369526572292       0.144347127187341       0.846908766929530     
  0.495346077743381        1.67867157020879       0.351845363737547     
  0.284222373441600      -0.222322127706818      -0.374255339626560     
  9.691567369173498E-002  0.443859159222718       0.578011115295394     
  0.300357107482638      -0.147204484720631       0.881715131017557     
 -0.152690669216875       0.136821329589281       1.213622187371282E-002
 -0.282078286850182       0.727966252913147       0.122960386012231     
 -0.151303756240613      -0.397466112720837      -0.304251691278677     
  0.189320960776454      -7.924657135260860E-003 -0.332102008534369     
 -0.105152097617934      -0.121798239758977       0.793682777696260     
 -0.566993324306958      -0.836165306242754      -7.178343677360116E-002
 -0.188937992042521       1.324465020916807E-002  9.019699933777521E-002
  0.516822862194358       7.982028579296932E-002 -0.147889101351456     
  0.457176102021290      -4.372625614495806E-002  1.156436152448681E-002
  2.268947063604019E-002 -8.803235320772157E-002 -0.434898670882886     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.53686580538561        3.76823564559870       -15.5979091059467     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.03025015624910       -7.49746429441965       0.324705406978396     
**************************************************
     Configuration num.    783
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.445443126777882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11410496479092       0.388849273754628       4.341976951454084E-002
  5.203014110411564E-002   8.13556329138859       0.142454999929633     
 -3.672322587130745E-002 -4.198161882534635E-002   7.81281149578827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08622159416250        1.68300009380699        4.27956301544902     
   3.01802352704627        1.52459386576307        4.25457395137976     
   7.29292977849654        5.79829865492534        4.49523379925999     
   6.76070275946352        1.18136104188998       0.367833872119724     
   3.10411907093467        5.55661219160540        4.33925526704466     
   2.79146717479519        1.18531044555223       0.419786895114631     
   6.59394008403230        5.41226019630564       0.564804507013140     
   2.58079042636783        5.12304419758670       0.392686201971460     
  0.758727438257272        3.20576424845164        6.26761084895576     
   4.82540543164659        3.36430707452437        6.32549356580074     
  0.974235003440491        7.34696245041962        6.43268352126945     
   4.88574624209595        7.46703983849090        6.40346018852488     
  0.786083304268827        3.28207019254955        2.37252674996257     
   4.86712254609204        3.41959121242320        2.44431535443813     
   1.00709826478368        7.33593869173026        2.48373215614862     
   5.01464625866220        7.45744557352714        2.49935291413224     
   1.02252829275966        2.86331480640416        4.34094808211344     
  0.312059262777615       0.965600154565419        6.72374236265369     
   7.05048876212586        3.97903738609422        6.01258643015565     
   4.43697479329640        3.48357804236301        4.42597882702298     
   5.17727457114974        1.49955011018197        6.00740898207757     
   2.63810494727796        2.87321845954306        6.54570847312196     
  0.483497542703427        7.65306520003943        4.46084224293031     
   1.27602015743878        5.50285231774144        5.97176815163672     
   6.83666632329650        7.07129563286177        6.68390070266850     
   5.17561848722176        6.96507091292063        4.33297084445841     
   4.30052577680893        5.08484606909675        6.57218685222934     
   2.98874507644316        7.85056627006655        6.15968219483896     
  0.523813572120175        3.66094387299697       0.402272315010420     
  0.454858629861217        1.08001835019001        1.88683413614682     
   7.06070179771906        3.96601633384068        2.75663762961932     
   5.25010728958358        3.00603012220673       0.456134364838735     
   5.28342064562138        1.56849564018670        2.77542639295859     
   2.71042699847825        2.98624176447862        2.14143599419630     
   1.45020539476463        7.13706790193949       0.452003584535294     
   1.38218924223463        5.51249433075757        2.75788909575673     
   6.90241670844483        7.18140776316345        2.14618632318600     
   4.65773128460669        7.78872553979884       0.559451797431949     
   4.43171075710039        5.25448802694253        2.08668899662081     
   3.07558366870080        7.78893266363667        2.92534702948514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.950617500457     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435427269379992       0.867066016339440       0.539644201636544     
  0.392498205579515      -0.211686039664030       0.829985279647360     
  0.109849571911363      -3.841731827364920E-002 -0.129532250980328     
 -0.422060631162285       3.111730665283819E-002  0.603532180099829     
  0.415691709257153       2.622277165092477E-002  0.402816016789404     
 -0.742153363248470       3.430640619693180E-002 -0.197891075109780     
 -5.081032148512240E-002 -0.958511738345737      -0.484845525806975     
  0.664510907448022      -0.540195941587080       0.245657044615002     
  0.340542130960226      -0.201486414388629       0.507830506901877     
  0.383767108989792       -1.54781390814879      -2.503196087735245E-002
 -0.655900246425824       2.290000061738623E-002  -1.10827731655981     
  7.003853904754199E-002  0.145355896018655      -0.678694453477288     
  0.482437137321408      -0.488818136140466      -0.150378880164629     
  0.193334951736321      -0.343337092130068      -0.343770074135939     
 -0.464349963050508        1.06540453290718      -0.595623949823887     
  -1.17013802849256       0.288635755229968      -5.856117947412512E-002
 -0.219969621119927      -5.859081134753285E-002 -0.350764562016823     
  0.822977457201026       0.725440257900551       -1.20977481844652     
 -0.688197129886437      -0.136894320818647      -1.557118066987986E-002
  4.647036688551888E-003  0.904607020217607      -0.982133698256994     
  0.620820727061733      -0.809966285747613      -0.235380022626109     
 -0.133539728698362      -0.181696824299286       0.451600552560042     
  0.266461269133023      -0.359589521282407      -0.154778283953841     
 -3.545825014235650E-003 -0.444708284219321       0.103208432218775     
 -0.702509269135882       0.211881428243466       0.155158340517003     
  0.368325257271035       7.897718602280500E-002   1.16996374403937     
  0.374733529116078        2.27197872428760       0.678160613816094     
  0.521661237503486      -0.143350971544240      -0.410015645627518     
  0.102486015222491       0.455885563934752       0.416178088276744     
  0.438322987447951      -0.350849976922883        1.02067951621992     
 -0.515814525766600       0.223423335013678      -2.161846876107288E-002
 -0.296051648771872       0.903689824286805       0.242396298856358     
 -0.142176147579128      -0.590470655294093      -0.367093866039745     
 -0.138238783204542      -0.184307363383003      -0.353803936349871     
 -0.209982508662343      -5.515507328942134E-002   1.09712999232404     
 -0.789877798691737      -0.616594931765798      -0.159309823486925     
  9.180902237264098E-003  5.138710362462091E-002  8.883582576033251E-002
  0.545684866704380      -0.157153626049624       0.309399370822547     
  0.513069799904603       0.121862759604911      -0.154885927609787     
  0.105135746541419       8.388724873916493E-003 -0.646936045376753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.219915988710592        7.67936251089980       -12.0113749132605     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.18072400758273       -6.30743843134683        1.39786608486084     
**************************************************
     Configuration num.    784
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.445443126777882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11930895472981       0.400027811735903       3.983617928721474E-002
  5.199481059949647E-002   8.12879479118144       0.140631072627869     
 -3.670829084759346E-002 -4.196454525793114E-002   7.80963409178329     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09472007310185        1.67821561377727        4.26767974309602     
   3.01145483747984        1.52686284322322        4.24215802611334     
   7.31153397183099        5.79777570048940        4.48299798059088     
   6.76115933352346        1.18561662311407       0.365183875775524     
   3.11179711791409        5.55590512390712        4.33133799536673     
   2.80723429850766        1.19313931181426       0.405881964625628     
   6.60868185102664        5.41938124596429       0.556633441361331     
   2.57580555247343        5.12694172742509       0.383755998241795     
  0.776399556147983        3.20131517900287        6.25752269384165     
   4.83017801008410        3.36648206343754        6.31780068656226     
  0.971025102230805        7.34121098356139        6.43073907691806     
   4.88859218882393        7.47759165044959        6.40291793067347     
  0.793835997907792        3.28371980775602        2.37219588965267     
   4.86773615980503        3.41892929237658        2.43099742943728     
   1.01782512251883        7.33119954798945        2.48636139857037     
   5.01785867991535        7.45456415516501        2.49663027958103     
   1.03038496197042        2.84898727063450        4.33825664323691     
  0.309334467050904       0.989731174977639        6.68193408425725     
   7.05165163113707        3.98200376750493        6.02995034026159     
   4.43988320667901        3.52581686694401        4.42031180246647     
   5.18260307568101        1.48051214626472        6.03526278140136     
   2.62603229109018        2.87120464546819        6.55298551006858     
  0.473142218321442        7.64149702919520        4.48326234496898     
   1.28041721241400        5.47140670772245        5.95288260289719     
   6.82000348120842        7.06480182885108        6.70309760131727     
   5.18266664831086        6.97337436749124        4.32199090027831     
   4.29865615405279        5.09138355260662        6.54197710090148     
   2.97710789112260        7.83128336804161        6.15263124852576     
  0.536968611091224        3.67509304432966       0.423499769955304     
  0.457037636617382        1.08187604772632        1.89435859105687     
   7.08800352928423        3.96501844062267        2.76860160265503     
   5.24294273513899        2.99996169871959       0.451491426264903     
   5.27368130319659        1.57951371671230        2.78383946442687     
   2.74588417971277        3.01234749984627        2.14306095809896     
   1.46006283147602        7.13205120028459       0.444266398229538     
   1.38933671849351        5.48748671143314        2.75191221134540     
   6.90062324573949        7.18367077040386        2.14228505469694     
   4.67143490831871        7.82338871004827       0.542465476732079     
   4.45059957111601        5.25126090069073        2.08041836580680     
   3.06417929314135        7.75997553085456        2.94233569006530     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.929705684423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.465299003592469        1.01471439843913       0.642510822972019     
  0.548779189673088      -0.160345517963583       0.865970273838790     
 -4.483095930252084E-002 -0.128146475728627      -6.239335981292688E-003
 -0.226154319322331       0.118668309178518       0.443562400967557     
  0.453251249885009       5.116183609694144E-002  0.439929512918347     
 -0.794272342439451       0.107314740518853      -0.136345822372636     
 -9.292517567314115E-002  -1.10252199991094      -0.451983820011414     
  0.855017653728565      -0.657008521456831       0.268904609359340     
 -0.219819304720112      -0.102645792749060       0.673744052903203     
  0.426181816845742       -1.45945063240596      -6.938083001058894E-002
 -0.622070522528496       3.416236896883596E-003  -1.22686084736942     
 -6.017523372327369E-002 -9.214237593590196E-003 -0.859374870886371     
  0.737229027221268      -0.484259974529994      -0.109166737548669     
  0.164944856366746      -0.187832041358262      -0.233223242609851     
 -0.460943031322852       0.844543884011947      -0.577655647105735     
  -1.22420161788957       0.267919886589422      -0.105298968419217     
 -0.219703133241079      -4.358488767272606E-002 -0.448696886639370     
  0.689637112320883       0.446580787757033      -0.897504400840213     
 -0.486097708591457      -0.101023753959816      -0.115628897868522     
  5.831511955396954E-002  0.424399693492936      -0.877525727858994     
  0.519363899858845      -0.485827181390379      -0.464224881089416     
  0.202427489863505      -0.222582697543144       0.355018749920621     
  0.316496925068144      -0.473978105445151      -0.343315049412699     
 -0.150894009623362      -0.187345982361752       0.255145793994118     
 -0.496011946633540       0.290419544793744       2.177488344691261E-002
  0.470050285799310       8.257283138444733E-002   1.20678412824644     
  0.364480139383026        2.14704509863024       0.866405204854089     
  0.679857593190954      -2.469597933491426E-002 -0.408641668174103     
  9.700771036833561E-002  0.378151646275939       0.210411167693288     
  0.480620536447955      -0.403509202326995        1.00342462983127     
 -0.715177666132555       0.227077713431632      -6.435554147990827E-002
 -0.257959015751471       0.905397043086812       0.250757608009675     
 -0.119017275432898      -0.719515258716146      -0.385269351157751     
 -0.440576240406352      -0.378635904697390      -0.370292889462219     
 -0.332044526115804       9.616401597484565E-002   1.12053738640277     
 -0.937653427933642      -0.302355811190459      -0.206550431388879     
  0.135376788881523       0.124218047500288       0.116458351005204     
  0.478811249805239      -0.299167863688831       0.667300691813238     
  0.500205922993226       0.285875815658487      -0.273624986692595     
  0.161425132816058       0.140907917510723      -0.759666757136982     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.23358551165786        7.92475626190777       -9.73493712601309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.0999451309626       -5.81113766367124        2.36028293119878     
**************************************************
     Configuration num.    785
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.445443126777882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08383353265112       0.311941923674818      -2.628037914553821E-003
  5.263427105700114E-002   8.17404586497431       6.639269725509075E-002
 -3.609886373526272E-002 -4.126785437315843E-002   7.67997938320732     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35666282048127        1.55127331112467        4.07875398314249     
   3.40998789862962        1.36377345620419        4.11565175828890     
   7.22703175374388        5.59096170711763        4.18227318935857     
   6.88255824495775        1.16030797103566       0.170736948483979     
   3.24370284027486        5.33084420330864        4.08747636074260     
   2.80060802374016        1.10243487208727       0.240192487663093     
   7.14036755585195        5.37944954478703       0.245199594317370     
   2.95226610883937        4.89261638043237       0.187205586525456     
   1.05055026867007        3.14543711943137        5.93147593651716     
   5.15265237677720        3.31990804035725        6.06601550606079     
   1.11445178229796        7.21215553679654        6.08675649378008     
   5.11509297333791        7.36752804953798        6.06286702034532     
   1.11719837553598        3.23510030157208        2.12377424712211     
   5.10600582983204        3.35174193248267        2.14741470531500     
   1.10925517410061        7.22592530661028        2.26549609296972     
   5.03954561609366        7.42814572414782        2.19851272380694     
   1.33734139951954        2.86170274706179        4.04880899610882     
  0.689786926184807       0.955893603361900        6.39624486395871     
   7.25937839615077        3.71476821405138        5.68577155255782     
   4.77889718031789        3.53290048623085        4.08306324220811     
   5.38539537339525        1.40104828780426        5.65016690411287     
   3.00020883886795        2.88669428501139        6.21069197215637     
  0.599556420884301        7.40164465762806        4.17156868648660     
   1.34697626033575        5.30167330449876        5.62681874454519     
   7.07681541588518        7.16233055220729        6.32380334188125     
   5.22443273221100        7.07598613758540        4.05633240602450     
   4.90333705000481        5.18253921205692        6.25530272033978     
   3.14042296049733        7.51367346928802        5.81284420578001     
  0.953381933855186        3.52004207305337       0.147462716210424     
  0.587561362554169        1.02511405716205        1.86736269320306     
   7.25417907492955        3.86362476598460        2.41743827059619     
   5.58242916482582        3.32633719448316       0.296926218465036     
   5.36596180153143        1.37585780387995        2.41788412973612     
   3.06710805341052        2.88470041934433        1.86788531643185     
   1.31269580653379        6.77941259777570       0.336930811795245     
   1.47586605542034        5.33707615649768        2.38851554845298     
   6.93298696532393        7.08136751949367        1.89010281764691     
   4.84747532924624        7.81000037890149       0.259106625774657     
   4.62385017330864        5.29297868880003        1.90825469179325     
   3.16170392772073        7.92434709356446        2.43937369657797     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.019526073374     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.451830538226229       0.255625154668819      -0.689840182107559     
 -1.416948819325264E-002 -0.170312287708082      -0.410022110947440     
  0.210828283691385       0.425888166878030      -0.817646870838131     
  0.132851354892562      -0.419527968581410       0.936905133228273     
  8.524496059847120E-002  0.778354198099046      -4.907743849144510E-002
 -0.181970544385602      -0.993082441592815       0.301377120855561     
 -0.560780716847426      -4.433688603554282E-002  0.580536351743638     
  0.589884272985093        1.48182035028941       0.299986428671559     
  0.525046905185764       1.755301224789834E-002 -5.797673737806987E-002
  7.872839742477385E-002 -1.674767378727183E-002 -0.949828314281070     
 -0.328883314961624      -0.491774265213264      -0.200248602358180     
 -0.741863816217778      -0.269402696414481      -0.401095567089605     
 -0.789201036404836      -0.453031375397296       0.592606377674750     
  0.456456018408172       0.289564336164860       0.493007716682460     
 -0.333378797026290       0.383273853958034      -0.787685395665416     
  0.222203866951541      -8.919591878996738E-002 -0.917471377836632     
  0.158172397771933      -0.588579190621668       4.402885499710530E-003
  0.230207991310742      -0.168313886280465      -0.404235156278835     
 -0.104877711994240      -0.329655151977234      -5.571496316628702E-002
  5.616665917489564E-003 -1.848074099084107E-002  3.573148071616231E-002
  0.438575072489793      -8.308690977328609E-003  0.499735330185879     
 -0.138207015612483      -4.245880162130070E-003  0.400307004622383     
  0.100523751521694       0.390050142823250      -0.357250028363458     
  2.869368668380468E-003 -2.674927615862083E-002  0.438213752462233     
 -0.819659444076436       7.286362623475415E-002  7.600802289635575E-003
  0.250620014756384      -0.346481815673902        1.16485706825018     
 -0.267913857442900       0.547455727248300       2.515849867325151E-003
  0.467690511986504       0.544137194068435      -0.185134047816785     
 -0.232975711189746      -4.333555554063032E-002  0.699105460927607     
  0.160664912348500      -0.509542258452524      -8.319872684960568E-002
  0.412083209594165      -0.100881388441792       0.187208493693211     
  8.320348355764069E-002  -1.05762645590539      -0.672694759769520     
  0.750097817382858       0.757826114582278       0.107249553953800     
 -0.846643194374527       0.127720218237445      -0.291547914891971     
  0.309321238164258       0.572748128130008      -0.570643295588885     
  7.647840315068871E-002 -0.291943224355552       0.724919620849944     
  0.177187712699377       0.118273471850215       0.148743168876978     
  9.038306336978248E-002  0.482593111880768       0.120287856825728     
 -4.585042157593133E-002 -0.430222185756621       0.165233197643510     
 -0.195713010447104      -0.369901477218342       4.908750219618589E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3786363395346       -20.4171245530952        14.6837146475547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46444128897985       -5.36156328042045        3.85484268240748     
**************************************************
     Configuration num.    786
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.445443126777882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08353502645493       0.324826005884597      -1.748802069716324E-003
  5.261289039680463E-002   8.17134954418764       6.723210981188128E-002
 -3.608646965626618E-002 -4.125368558793480E-002   7.67734256139861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35528101505718        1.55588154988604        4.07927565299852     
   3.41459487035892        1.36336938032817        4.11007749552177     
   7.22662575323888        5.59473416272953        4.18293446806086     
   6.88056849761025        1.17275356536591       0.170970311445628     
   3.23794886108742        5.33455965267888        4.09532166511217     
   2.80064763389429        1.10052357751841       0.234154026780640     
   7.14497192864573        5.39635541086911       0.255234210771322     
   2.95684904573666        4.90427548144677       0.186573751337625     
   1.06730026478614        3.15221777164115        5.91067451326583     
   5.15760485775105        3.30713847280031        6.06850433749283     
   1.11340195625153        7.21572207260365        6.09493083156356     
   5.11563700957182        7.37472148196789        6.05312174531241     
   1.11445061877776        3.23918235195737        2.10816628225171     
   5.11435348982192        3.34570570556735        2.14575250378230     
   1.11987521669368        7.23322618093874        2.26740291147196     
   5.04183379436311        7.40620686930367        2.19220702787664     
   1.33880024211357        2.84274022067327        4.05173157917687     
  0.691815407029664       0.929576908385678        6.41687306134722     
   7.25208873775353        3.73623032748575        5.68792656447751     
   4.82751272885840        3.52368892509197        4.11790154892505     
   5.39364206782878        1.39257472721040        5.61157869424250     
   2.97859632401396        2.88038960350345        6.20107905951953     
  0.605546548466367        7.42538901619305        4.17985038511880     
   1.35537584152570        5.28951432949561        5.62935518560948     
   7.06886716012574        7.16466412109201        6.33551762585461     
   5.23827129865026        7.05136552296671        4.03389878206595     
   4.91068389285158        5.19318735779210        6.25147633235807     
   3.17633961868060        7.53333529271672        5.79863918337741     
  0.971076655778309        3.49669536954864       0.156784769248180     
  0.601165324043908       0.993193802276473        1.83523772862409     
   7.28232022424444        3.85721565973879        2.42889021605183     
   5.59101573368053        3.32706820941367       0.268158879468911     
   5.37874650643479        1.42932197396012        2.42558108171366     
   3.05038017660081        2.90356618030477        1.83743806316209     
   1.33063897399801        6.75865377879811       0.361889593182423     
   1.49560874534014        5.32061146328047        2.39732112064776     
   6.93615381844323        7.09609562478135        1.88689993112269     
   4.83781849085508        7.82298966670908       0.248133117151672     
   4.62753400821642        5.30564394868342        1.88661955736559     
   3.19785168700748        7.92630795325695        2.46693569380174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.051971206020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.469421373828527       0.458188246947808      -0.701177994305873     
 -7.307317035406173E-003 -4.115700861433996E-002 -0.348683162527636     
  0.194070585703642       0.328149172035844      -0.733345530615506     
  0.162953961943168      -0.439838287829282       0.920439439422494     
  0.352852958207771       0.613775236803303      -9.331491716703927E-002
 -0.246061428366408      -0.837683614930171       0.317318341243208     
 -0.565489221019516      -0.245285294979535       0.402186899440524     
  0.625753017532308        1.28696411739550       0.277257491907633     
  3.377615824363764E-002  3.191771600529355E-002  0.388900693300318     
  6.347295455750201E-002  0.389944572277336       -1.17825183779044     
 -0.206507636026081      -0.683005758517965      -0.187164026156305     
 -0.567555064565593      -0.363258842492066      -0.370313150100146     
 -0.562477956202799      -0.567092384604891       0.844107906677356     
  0.325661411897589       0.617036795746754       0.468708979800050     
 -0.304050855065969       0.100275082326423      -0.669645854384045     
  0.299222324858916       0.129873102123466       -1.03316449478870     
  0.184732251338474      -0.577128152509434      -0.381784417955289     
  0.223894497158889      -6.133390705289649E-003 -0.465984305246551     
  0.286904339422214      -0.416149339957918      -4.497642182306640E-002
 -0.308938382399810       0.256553257940041      -0.430479120454201     
  0.449946312248080      -7.338236431484473E-002  0.719475283757833     
  0.210766227330302      -3.680061794553888E-002  0.374400338887069     
  0.185150242370906       0.188896258629691      -0.420353361865227     
 -7.567293447490102E-003  0.201847725728503       0.429067991990746     
 -0.737456011444136       8.953431304600258E-002 -5.523384448506145E-002
  0.277110206969689      -0.287500513460138        1.39740029320401     
 -0.339524133149734       0.394210274869108       3.114377904585240E-002
  7.181085658587361E-002  0.444443463888540      -0.193165738777993     
 -0.426373892971271       8.499690005274699E-002  0.418862985874635     
  0.174405563569815      -0.354981125635560       4.707706024913842E-002
  0.213520840140639      -1.708247876538144E-002  4.731168814281705E-002
  6.829289190872723E-002  -1.09295568262160      -0.174998124602209     
  0.726785445222824       0.261601887200790      -2.307498203891311E-002
 -0.571787089356246       3.410672179633364E-002 -8.896448491385049E-002
  0.267112342640744       0.662906242231024      -0.857767535202264     
 -2.577710146975557E-002 -4.989250241493971E-003  0.780023079945538     
  0.207937486677718       0.102422743484324       0.136499670260330     
  0.161898487112312       0.467778870174729       0.292024514421365     
  6.409099892555246E-002 -0.648615379564349       0.277439913783508     
 -0.503269004109014      -0.416727098328458      -0.117444919815160     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.37420677984282       -18.2549306340551        17.9162179127671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.60375066750632       -5.18373550276762        4.69649288098402     
**************************************************
     Configuration num.    787
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.465717348013878E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08210992123500       0.336894318637079      -7.505499166612431E-004
  5.259430499869673E-002   8.16956189265735       6.873387725190572E-002
 -3.608230933773438E-002 -4.124892955404346E-002   7.67645745984010     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35303727640620        1.55985370510316        4.07878731428736     
   3.41950864185651        1.36211372213519        4.10534450808464     
   7.22616917304901        5.59894000317061        4.18371354415767     
   6.87758826858778        1.18349845991627       0.173045430373601     
   3.23302342787249        5.34035576245957        4.10484781421507     
   2.79915316962994        1.09634103205287       0.228412044303161     
   7.14772416972806        5.41264118390795       0.267135541580450     
   2.96188700136390        4.91817889522272       0.185710267009567     
   1.08401536953756        3.16014099567248        5.89381448665965     
   5.16215121806368        3.29557083635752        6.06758478055148     
   1.11279654301217        7.21700469597384        6.10565794296802     
   5.11288901635931        7.38110904141449        6.04319069085184     
   1.10893954331845        3.24192954005387        2.09842452434327     
   5.12310282841895        3.34002723287721        2.14629937991741     
   1.12745193584686        7.23873407331138        2.26819094653037     
   5.04504478633952        7.38427713161567        2.18202384080300     
   1.34278350306342        2.81411500870285        4.04826726577887     
  0.695580188331584       0.904732720234784        6.43437924517417     
   7.24740116623855        3.75311181809574        5.68892887894270     
   4.87036873400965        3.51620098410230        4.14826938321486     
   5.40728486942583        1.38380474925349        5.58559205790146     
   2.95894875070977        2.87203791459720        6.19638055856535     
  0.614232038637632        7.45357672442964        4.18335108403160     
   1.36495711779833        5.27673608490214        5.64152869896358     
   7.04683766968074        7.17055280301108        6.34632530753343     
   5.25456815588371        7.02546616951866        4.03190834576543     
   4.91233557812445        5.20688960742568        6.25376286102337     
   3.21085935791571        7.56016063798514        5.78385885312490     
  0.983659536597189        3.47409801289508       0.173087596463760     
  0.619048898967513       0.956126106524950        1.80241842222977     
   7.30947095709013        3.84959844647322        2.44116979244043     
   5.60120172910235        3.31208049576830       0.237395147121303     
   5.40132798103648        1.48821921928774        2.43243175437390     
   3.02429722828135        2.92546052575515        1.80425067694249     
   1.35295866226249        6.74740678062925       0.372813091814122     
   1.51291581592217        5.30410644036872        2.41952941552486     
   6.94436317607660        7.11433244448076        1.88602384027803     
   4.82777056194478        7.84515305992798       0.242688404763023     
   4.62971269595714        5.31051641768702        1.86994496364096     
   3.22857094537757        7.92515439710017        2.49662414722854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.027860315589     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.461189938086739       0.646062377695658      -0.660481253600923     
 -1.191008165713136E-002  8.209618725954844E-002 -0.262023131416577     
  0.202474580584587       0.240702380460757      -0.611305553015924     
  0.204395858967965      -0.460651000699591       0.849454439877058     
  0.574089779694524       0.500025767342188      -0.115858530336386     
 -0.325311010507702      -0.643549361378488       0.334861879769006     
 -0.573060671915712      -0.443072321892168       0.184104792875209     
  0.623944754085473        1.01308360754065       0.275472716585115     
 -0.444751385479566      -7.857353045516774E-003  0.727559328204777     
  6.582749073835506E-002  0.700548291115304       -1.30230555982619     
 -0.158856982641974      -0.798708911171206      -0.270551477105693     
 -0.363621321825201      -0.400904668964906      -0.223764225442415     
 -0.259015978646195      -0.671935778046074        1.00272216761352     
  0.162631784224565        1.06757035050283       0.337359710025217     
 -0.246086529877295      -0.157182341020414      -0.564379351625132     
  0.347060364051752       0.261226602593138      -0.867848119779643     
  0.197304096501146      -0.525720969235121      -0.550402879948646     
  0.202398637399390       0.147887410615892      -0.508281200861952     
  0.597279197978511      -0.436742133040681      -3.944792807934879E-002
 -0.585251191419661       0.487079800920979      -0.856762467965684     
  0.402505210704761      -9.989590747095073E-002  0.841601657356197     
  0.569793573452031      -4.685104189684700E-002  0.326337387115119     
  0.277268092421327      -7.477042463084781E-002 -0.360719516055024     
 -2.890089502870305E-002  0.407057295373226       0.368806284216305     
 -0.479105784153395       4.114264524525227E-002 -8.010094075245737E-002
  0.262580352664270      -0.190572084114593        1.19323805508276     
 -0.400113489175136       0.205631657160777       7.552398415468861E-002
 -0.343313560578067       0.338932502454690      -0.203024957064029     
 -0.622697872326308       0.244192947378785       4.481398450873953E-002
  0.157816709518011      -0.152141648867463       0.166352895084334     
 -0.103462421964454       9.507326079214215E-002 -5.484960180562266E-002
  4.053815313964792E-002  -1.00273414297641       0.390932586316488     
  0.658984701831246      -0.376340563224178      -9.100195348433317E-002
 -0.128029675055984      -0.110144767309585       0.121862549356953     
  0.200521832270162       0.672702092065948      -0.930615792969726     
 -0.150648109037633       0.306193327990658       0.720635197926312     
  0.178335903798343       5.236718826654931E-002  0.113719684766015     
  0.232707061630755       0.376188494559648       0.423056990163679     
  0.200124790075181      -0.771062983812335       0.344870961205117     
 -0.686524774489146      -0.479503954408149      -0.289808691957962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.994211180306150       -12.9409380681700        21.6817201670471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4522557686917       -4.59381067200584        5.74339315943333     
**************************************************
     Configuration num.    788
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.465717348013878E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11702972636052       0.330722699356585       7.531654656786639E-002
  5.205055631850493E-002   8.13327892975892       0.134907980988534     
 -3.675691735175429E-002 -4.202013458234791E-002   7.81997930784580     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.46157256110954        1.59705529969545        4.14322830956876     
   3.53462236969964        1.25605192263422        4.01275666187641     
   7.43163756226749        5.51346356810965        4.27379786304450     
   7.05695327781967        1.00802006575528       0.351392467461389     
   3.32167352605841        5.52333560454445        4.32051082465543     
   2.75092862895876       0.949855227989052       0.190441271717159     
   7.09085514852282        5.20491352905348       0.460359257652517     
   3.11961318237395        5.02289485258909       0.347498660981662     
   1.09932968268886        2.99031927577612        6.15826454141415     
   5.24555107469158        3.28124869753387        6.13281879514032     
   1.11832808631073        7.13019999019326        6.14041877028219     
   5.26064649022876        7.28047551168087        6.26476539168057     
   1.23409014672642        3.05321119594777        2.26969274644498     
   5.23841195415064        3.24749895731892        2.21022162196779     
   1.13839619672891        7.06967099854808        2.29784794744587     
   5.22669627667653        7.33499399618984        2.35949607638262     
   1.51247596501988        2.69200377256773        4.18134267256885     
  0.620400858271208       0.831330725260201        6.37635687326541     
   7.40231262358153        3.62767642398174        5.83350813741456     
   4.77405905416663        3.48997376291979        4.14292692558072     
   5.52792397289420        1.33477059218663        5.66320718070610     
   3.02999028797879        2.67647792015585        6.55511980832760     
  0.620453847462242        7.25892281444042        4.21517295142635     
   1.48968102915948        5.28527544573215        5.79829206602056     
   7.13341203854695        6.91366089243604        6.52886385969941     
   5.43372058965401        7.04770461212505        4.25475622906968     
   4.97189422245906        5.21671019066233        6.38028357463642     
   3.24124332739967        7.51565345392506        5.97546913697086     
   1.12444031290743        3.42912855689078       0.235877857470089     
  0.743174778890295       0.809115875348946        1.88744456767275     
   7.38544750678766        3.45039155013118        2.59420043345564     
   5.79359298554639        3.07187180423265       0.231467712476525     
   5.42002910685518        1.35846893166075        2.43366212654534     
   3.09685055751747        2.72886595173254        1.91173496273572     
   1.42420812554566        6.92522196383132       0.261376016894977     
   1.44113175409115        5.20028237104281        2.42058899572602     
   7.10219244001556        7.17732998102913        2.02808907861844     
   4.98715091030140        7.68865236161338       0.443326729889807     
   5.10868981340183        5.07628410026838        1.89048693616809     
   3.25348792886701        7.40895186485187        2.61877642964272     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.815473405426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.563889481518387      -0.669752372286549       0.507880543504104     
  9.150247391584017E-003  0.439132081465097        1.17776039638066     
 -0.129402419597042       0.159912088628822       0.462163910964739     
 -0.438388631872890       4.320348768194907E-002 -0.527546105177213     
  0.192793689432253      -0.446285466417896      -0.213086521307748     
  0.729197882310443      -0.331006699394442       4.637922953154047E-002
  0.507780152836348      -5.949544460163410E-002 -0.796945031486507     
 -0.696195927865424      -0.185082130014243      -0.402745089701687     
   1.64395060475266       0.200850625260722      -0.407306737089426     
 -0.148164742043863      -0.974792852476668      -0.543020269167900     
 -0.379361201144994      -0.289091686812678       0.213696463458984     
 -0.650333538842651       0.592534739502940      -4.987721580493091E-004
 -0.210449292392970       3.928173991055225E-002 -0.634127224046823     
  9.432425067627523E-002 -0.810307294835024      -0.170483105036100     
 -9.694592203741532E-002  0.532357447037103      -0.642120687250824     
 -0.374263554579931      -7.821119774711682E-002 -0.756180231986152     
 -0.251603732052301      -0.245735500076094       4.449275006379298E-002
  0.312734895374833       0.449572761771500      -8.562443373546599E-002
 -0.451071077282587       0.442844173103885      -0.290815782435298     
 -2.029966513050385E-002  0.355567640766835       0.494508237985551     
  4.499480923477396E-002  0.223861072361130       0.408192400380992     
  0.185980676000721       0.571537194765216      -0.629835812033240     
  0.338810966074661       0.188271200703954       7.353952230290442E-002
  0.226216643883711      -0.628267011717093      -3.728595962180236E-004
 -0.181447126243326       5.890611081273235E-002  0.267198878228711     
  5.917294638137312E-002 -0.573464622651719       5.174698506867516E-002
 -0.674742136668096      -0.816304069065552       0.533462221403560     
  0.539863543239762       0.142342974833269      -0.359031020371605     
  -1.10966383318005       0.332211682620646       0.807141130021901     
  0.427591817924928       0.565117006177215      -1.435648074510908E-002
  0.427768302522317       0.987574141022029       8.753485105155094E-002
 -0.279423298385159       0.122708377442603       0.196667362703872     
  0.477253529449489      -0.205614921008045       0.494488062965302     
  0.119303497178760       0.308557471136736      -2.692410634975936E-002
  0.546137843913527      -0.458499725509027       0.565519173778207     
  9.127524079694747E-002 -0.354166036572448       0.603803650739179     
  0.326567177620703      -0.844630026339377      -4.672839723437704E-003
 -0.229795305959630       4.411997686122750E-002 -0.618135902964139     
 -0.725192189552096        1.09599570667580      -6.774731467846336E-002
  0.255047012441945       0.123881382924412       0.170244279884734     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7149200010681       -14.7385873929493       -23.8890105838990     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.42378310830300       -13.0644365221406       -8.20180191913643     
**************************************************
     Configuration num.    789
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.465717348013878E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11315744799155       0.322908552543828       8.126156139573654E-002
  5.177673820616437E-002   8.06465441727802       9.832753630935187E-002
 -3.676671221750701E-002 -4.203133197276211E-002   7.82206315085614     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50334099093887        1.56210096919333        4.17550949403029     
   3.55561629907863        1.28306719768527        4.10457431326611     
   7.52629346551314        5.47945160250116        4.25358342379142     
   7.10140398088437       0.916103500996135       0.293321205093767     
   3.37464529346877        5.51185182233519        4.23363473386664     
   2.88255240062843       0.903130791426982       0.168722784573230     
   7.04651817185152        4.98136473411184       0.290158080280414     
   3.07505177772083        4.95179768589401       0.347003342541660     
   1.23575559719773        3.08378050272512        6.09621634596221     
   5.19712598183369        3.11991647437689        6.11648303595470     
   1.13476887755188        6.98046279475919        6.16110889264444     
   5.25102312512904        7.27816392966550        6.16280534458156     
   1.27538609161002        3.07215051450578        2.19977520618234     
   5.19127896459924        3.19396774111428        2.20939936353087     
   1.11380284145766        6.97627727589593        2.19696511232242     
   5.27436265526403        7.22384992574538        2.23024751327343     
   1.51496298655326        2.49636897912970        4.08094049464429     
  0.829231047547953       0.866271678459162        6.43678881814789     
   7.44587406800384        3.73270654996441        5.86732151803694     
   4.85733358042472        3.39911443775184        4.16437823512197     
   5.66894196774463        1.29310778310848        5.76253706357122     
   3.05493682312058        2.74005303039690        6.46455845848515     
  0.856721950264075        7.29637867512867        4.11991793032726     
   1.52787256310947        5.14541059644428        5.86586742702423     
   7.11172191257307        7.02698623113903        6.71751472001577     
   5.58476012973732        6.84843725270709        4.30167538518420     
   4.72669854871283        4.92955339728204        6.61751921222531     
   3.42229794375006        7.56241102613530        5.77077087981755     
  0.886420255065277        3.40830759537340       0.304129645497720     
  0.856466578443266       0.878144433005846        1.73593461827672     
   7.53501176258743        3.83778709641527        2.72347729984847     
   5.66426034643517        2.85732599820883       0.341213730260936     
   5.80923413066723        1.32614894062803        2.60274111345030     
   3.14958061365216        2.64525401981299        1.82301910026950     
   1.58150846632654        6.79152803509359       0.282175911886051     
   1.73917582866110        5.16733295190662        2.65373051424793     
   7.14645431057591        6.80301781295260        1.89322177919769     
   4.85556389056902        7.68688457948315       0.327270124806139     
   4.70351006452460        5.00263212003163        1.91342001407389     
   3.42838348474250        7.63130614265040        2.66100337699521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.041792561169     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.388250658126354       8.324756466466396E-002  0.193321436265111     
 -0.382704510330178       0.324925701795566      -2.852348215870512E-002
  7.953304190228762E-002  0.274106129674146       9.780322530320200E-002
  0.101556887005515       0.588650936525941      -9.343247780784292E-002
  0.619312642651722      -0.414098358427891       0.179433556798311     
 -0.458130395797728       0.464403722627130       0.398418397290034     
 -0.302808596959775       0.278271696631506       5.920947749809672E-002
 -0.631745136016901      -0.815608740062545      -0.547190182296487     
 -0.394935970594531      -0.694957323500962       7.299011756810246E-003
 -6.276531336563761E-002  0.346436412869154       0.753831598916516     
 -3.504372265543787E-002   1.38402729074191       7.412086698346809E-002
  0.378431475510895      -6.197352778632067E-002   1.07890224410666     
 -5.107853691878977E-002 -0.529333043614907       0.288505597069535     
  0.391241263477372      -0.973209431144078       0.444943602004339     
  0.787248747165258        1.07838518253366       0.111661290147371     
 -0.297791897430083       0.115572985842624       0.551453260204637     
 -0.158082469427650       0.551721490765842       0.504829861957765     
 -0.200953480182259      -0.404027960813478      -0.367386237920611     
 -0.233474388109042      -0.377586140548979       1.942029406361206E-002
 -5.292371587347837E-002  0.612359359606753       0.121649427270550     
 -0.195895827442834       0.198105086341720       0.142286476721576     
  0.303889204760103      -6.605767926703283E-002 -0.181366675230701     
 -0.344920866948100      -0.267524297270802       0.699589466447254     
  7.399670535782291E-002  5.925216879122950E-004 -0.416798903676750     
  3.945288357716039E-002 -0.762793901929234      -0.732816452947751     
 -0.107251634646222      -0.263815091943069      -0.741338377030244     
   1.03116028414580       0.594065733176604      -0.878281915949419     
 -0.658485715363461      -0.517607713569823       0.253426061651554     
  0.514159840305080       0.176713994122940      -0.310607894620657     
 -0.498649729868797      -0.679078683987940       0.367078771392349     
 -0.388464295891949      -0.818279402864425      -0.804693211819181     
  0.222789971271540       0.386319053326481      -0.581592020682831     
 -0.586963559740862       7.755180672732653E-002 -0.482339254453295     
 -0.306143712536579       0.305952872569859       0.161580088435932     
 -4.329760232037153E-002 -1.800795871874774E-002  0.119730726733914     
 -0.680091700866038       0.183328685816245      -0.592992952385741     
 -0.132770016115881       0.294255370577930       0.202942048749697     
  0.872222059287244      -0.622246446935929      -0.138823309498048     
   1.09268190992675       0.877142187962705       0.592421401248905     
  0.275052613463010      -0.891652366342569      -0.506494298087713     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5243062690698        15.0099663915654        1.30972186047853     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.26779286321869      -0.932417248094934       0.465235812515739     
**************************************************
     Configuration num.    790
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.465717348013878E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11231459004429       0.328103102957319       8.025730787352144E-002
  5.178385560415030E-002   8.06012941880170       9.052010170011010E-002
 -3.674126251906627E-002 -4.200223813599149E-002   7.81664876549576     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50925613736436        1.56435670883313        4.17673573385860     
   3.55216337551608        1.29329024256379        4.11550485190984     
   7.53304410603801        5.48276619352470        4.24829508728534     
   7.10381265864408       0.919803561956049       0.283932988334375     
   3.38502166659312        5.50552209117453        4.22034901584565     
   2.89372606396547       0.903003932126933       0.169229657954245     
   7.04180007327903        4.97005955003328       0.265837407863999     
   3.06806691767939        4.94315279832269       0.337060735492946     
   1.24119978233240        3.09518023583784        6.08101325332650     
   5.18881394265018        3.12739833249862        6.13151091044979     
   1.13899937359016        6.98207568630930        6.14878714123893     
   5.24146618144478        7.27361025433773        6.14930238884352     
   1.27479226462549        3.06927176315277        2.19732661786468     
   5.19586926889391        3.20121732629864        2.21433474741767     
   1.12801715711118        6.98264083619336        2.18972902814671     
   5.28540826629342        7.20646335158682        2.22057885944316     
   1.52727957616448        2.49047440000547        4.06204289378235     
  0.858074789551499       0.842842515419748        6.45153362521414     
   7.45785043834680        3.70384722450551        5.83821868841839     
   4.85766352668835        3.38284845433685        4.13298305617483     
   5.70884581372726        1.31145221089334        5.76856853296411     
   3.06648532215055        2.74756221583867        6.44431132113562     
  0.874185814985054        7.28708012428200        4.09396840157796     
   1.52836515136083        5.14500084564060        5.88356073880510     
   7.11820637816302        7.03470028755844        6.69246631413898     
   5.57288304767601        6.84245595069854        4.29706548073637     
   4.72988996452085        4.93449269915023        6.62292195917416     
   3.40239645880784        7.55840124466399        5.72622168814644     
  0.906062039494495        3.40236113359995       0.283170222726580     
  0.829701079174668       0.861148104936125        1.70659627920520     
   7.51408383402252        3.87219945640847        2.71046980172080     
   5.60836576589677        2.83114475420363       0.334518462016272     
   5.83105561330500        1.34569476833514        2.59697557115519     
   3.14107561562683        2.63402109215929        1.81485712128687     
   1.59697445827366        6.82408824772578       0.277334828559093     
   1.72863153704054        5.19006077378369        2.65444718333961     
   7.13510064848750        6.79855988097420        1.87919221246038     
   4.87302721417985        7.66449970918168       0.306730172349666     
   4.72584274131257        4.99422466638651        1.91682452083616     
   3.45432408408095        7.62226989791956        2.60373358666171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.009730660036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.294894111885220       5.737568057029586E-002  7.970265133742872E-002
 -0.204190653479398       0.105290433114815      -0.409024299363830     
  4.836026568567568E-002  0.434810455353925       1.842050742005943E-002
 -5.786876780178830E-003  0.510513637104729      -3.769213700015334E-002
  0.516556311568803      -0.355671736217230       0.107483910566294     
 -0.372486945283554       0.400534759769328       0.439087784301725     
 -0.278391350935671       0.412766472156018       0.301474107073818     
 -0.571453836073630      -0.650191343235904      -0.285744539261687     
 -0.230163953254809      -0.896992799674277       1.324823185517009E-002
 -8.883391631287178E-003  6.656569592286504E-002  0.446376597689517     
  5.150016869808775E-002   1.36115243455399       0.177134161836785     
  0.472622049349477       1.971079616315523E-003   1.09272617457122     
 -0.163921011417982      -0.445486678309530       7.257397471547956E-002
  0.481243979592951       -1.24723634074549       0.263770580757791     
  0.630362841734125        1.10133648647162      -7.069561475844546E-002
 -0.349626434469267       0.231579564744753       0.370663717898737     
 -0.289739825904101       0.622170316193895       0.614325409818584     
 -0.292596569887273      -0.154929060683127      -0.596321951589521     
 -0.324799524249436      -0.212288487960284       0.129412620616221     
 -0.106653425041783       0.751314330754231       0.657430960080494     
 -0.456331939606817       0.121869184363636       0.136900613291947     
  0.244546138174492      -5.362520931391274E-002 -0.233860364090626     
 -0.416603722013749      -0.143283255770428       0.878942212551052     
  0.110804176146371      -3.558381814150974E-002 -0.553649207323182     
  7.634954442453097E-003 -0.904674716435469      -0.751680875948826     
 -2.515000016140917E-002 -0.285584910391975      -0.730468929495398     
   1.08021307455935       0.590045670732470      -0.956659366480682     
 -0.410544796192355      -0.572249313994976       0.461241071428487     
  0.337142872891366       0.231772081665238      -0.129981209786268     
 -0.296951653457159      -0.459722016319008       0.611097996154012     
 -0.108374693959046       -1.02518663814993      -0.931560413358680     
  0.413267309086372       0.555491697918577      -0.631653255714602     
 -0.615619990231313      -7.810670747715996E-002 -0.431136185939837     
 -0.342873284155272       0.429721669293946       0.262438186706380     
  2.127634685464218E-002 -0.391727875266516       9.466621169103816E-002
 -0.527110390379033      -0.114203507081019      -0.631240533606669     
  0.129518149146748       0.181151492784123       0.150290919302462     
  0.732803732369120      -0.546704734394636      -0.247264580711299     
  0.776917913663300        1.09308053007082       0.388505483471164     
  3.754224662400649E-002 -0.676762395918890      -0.121175838051563     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2242659619741        20.6393094315232        4.40387407518851     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.46904356256194      -0.580809817753458      -0.946671325272741     
**************************************************
     Configuration num.    791
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.465717348013878E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11248633191561       0.334611900093341       7.907696650114945E-002
  5.179674237286712E-002   8.05690229719705       8.327789027625657E-002
 -3.672069282943614E-002 -4.197872307573349E-002   7.81227259472688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51562533637522        1.56799457280684        4.17878204480158     
   3.54854240356398        1.30433211916924        4.12688504953226     
   7.54025096827548        5.48826517469576        4.24553019274705     
   7.10738613961218       0.925927239445561       0.274442643100291     
   3.39786518799003        5.49998553190033        4.20829092089567     
   2.90536232249370       0.903525896425120       0.169379214763661     
   7.03673314535232        4.96236497283112       0.242741701315696     
   3.06072815968596        4.93473731383829       0.326694239389394     
   1.24610160489605        3.10292498245166        6.06596301098240     
   5.18204020058594        3.13631768136433        6.15021160587758     
   1.14376105246199        6.99140514537177        6.13919640972261     
   5.23635115858594        7.27185876462312        6.14263928489030     
   1.27205912669783        3.06624328173383        2.19691542790958     
   5.20259508365627        3.20409701653904        2.22012685733738     
   1.14382854233441        6.99459754075184        2.18255309596011     
   5.29589163972651        7.19011299674613        2.21389022842145     
   1.53327114843189        2.49465420922306        4.05120268937059     
  0.882012050395356       0.818048744157595        6.46144750001594     
   7.46728089645241        3.67095552301012        5.81264751532726     
   4.85478188754782        3.37959638396349        4.11199932339041     
   5.74401528674432        1.33301515617619        5.77747293778810     
   3.08175342615110        2.75312593744812        6.42372339077140     
  0.886673904866933        7.27498765785020        4.08313179118380     
   1.52938815174413        5.14421688679335        5.89825666110072     
   7.12510565994696        7.03168143874098        6.65590896978445     
   5.56052695450403        6.83454061045493        4.27957722041854     
   4.74626828660191        4.94812887475458        6.61620495112313     
   3.37502180047338        7.54437494326531        5.68869913139391     
  0.931425329863205        3.40106836690174       0.262962220765507     
  0.800198455005885       0.839319280254952        1.68817748799961     
   7.48710958606961        3.89320420277504        2.68207265754140     
   5.56077186369859        2.81064452217551       0.318468744020330     
   5.84489054856909        1.36437849610665        2.58577590516328     
   3.12773267652357        2.63105963944119        1.81207747066224     
   1.61419667519588        6.84887375882610       0.276837446936578     
   1.71622836039549        5.21185225332334        2.64650202688668     
   7.12718854948494        6.80035320137185        1.86825207524466     
   4.90407784135433        7.63529503520340       0.284039785707818     
   4.75903807898589        5.00317208343161        1.92786828734023     
   3.48326124333729        7.60525829632194        2.54699750579816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.049566006084     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173166641064749       5.670821845137281E-004 -3.973053722004959E-002
 -5.585490163055525E-002 -0.107150649433724      -0.693156111946959     
  6.423512782017320E-003  0.485062011568064      -0.148930329271011     
 -0.158012472793016       0.370803039296426      -1.685644061032716E-002
  0.384030319459115      -0.323527512939837       1.743375114444758E-002
 -0.215852150987087       0.297478329570556       0.486489686175917     
 -0.215866039740054       0.575865592782147       0.550796553575192     
 -0.379484536169075      -0.475292981459615      -5.880913694880306E-002
 -9.105784915819841E-002  -1.00367341664749       3.615853000319547E-002
  6.880199390910173E-002 -0.132090723392205       9.385796234709441E-002
  0.183600533856844        1.04804651399362       0.216387472447917     
  0.483684242542010      -5.448096312683764E-002  0.859903353888313     
 -0.322111218330957      -0.296133612151618      -0.167084220029729     
  0.536514600860149       -1.19811939977349       2.194847501794895E-002
  0.459830124338188       0.966095344668543      -0.113794993435824     
 -0.281005852472037       0.256270567413196       0.170519002906687     
 -0.366037954128251       0.617626423137141       0.678112506418405     
 -0.370949398362692       0.183602551987140      -0.723199655258419     
 -0.348514070022135      -1.477753808608292E-002  0.206164270542061     
 -0.154358399816879       0.751008716072148        1.04091631157505     
 -0.681382187486166      -2.651233784114631E-002  7.909112055156955E-002
  0.128622289779297      -6.529845842124513E-002 -0.261497574325455     
 -0.478175263542425       1.020631139176484E-002  0.906637267147981     
  0.111761626767211      -8.192911898102572E-003 -0.638688802346500     
  2.266602967192537E-002 -0.913972120907098      -0.691358422048772     
  4.644507413758850E-002 -0.224504131002483      -0.518393119540641     
  0.995714284394382       0.533039567275734      -0.888538877524384     
 -6.585672379744228E-002 -0.500731048026032       0.643641678247865     
  0.163646845974500       0.230530028387716       3.182515100385681E-002
 -5.281944245943403E-002 -0.131899391489466       0.797152770834797     
  0.171757760865996       -1.10301152598775      -0.887277586319514     
  0.526182639192817       0.684329422408158      -0.506571086795233     
 -0.619292852016321      -0.201610829430253      -0.331251097681434     
 -0.287773047743055       0.464962640002298       0.322933491302257     
  7.307724151092397E-002 -0.657463525179820       2.522294616023963E-003
 -0.365461714673770      -0.412309641733152      -0.614719153146355     
  0.424178793180526       8.115219887103092E-002  8.295748068579885E-002
  0.462557560568922      -0.341068788058483      -0.302510129173822     
  0.434268483719430        1.00096022340891       0.113653626327349     
 -0.350795763394636      -0.369022377989476       0.252632082714391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2766054742878        23.9079603205387        4.43105994956530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.81494903333922      -0.601087091580854       -2.36698678772668     
**************************************************
     Configuration num.    792
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.479693361473099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16986367601232       0.480505478849469       2.894726124740210E-002
  5.206646056823726E-002   8.13630574110844       0.135701168347073     
 -3.634133864454154E-002 -4.154504922550473E-002   7.73156555814866     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51227343485636        1.65111904163257        4.04189326260598     
   3.50619178983944        1.35918662501211        4.07465977118440     
   7.81228826215021        5.63921609758228        4.08675128986286     
   7.27574848223159        1.05462821499325       0.244631410572238     
   3.54415662203022        5.38945723202269        4.02511023753199     
   3.26447881998279       0.951099845484134       0.329399235280841     
   7.03453688888391        5.30223578367165       0.314813945349284     
   3.06827058937250        4.91469631548683       0.187975223927151     
   1.14568192261794        2.97642866773195        6.13465633088204     
   5.40244831456662        3.25916100135231        5.98295673394999     
   1.45385546788877        7.13476611222946        6.06629482340167     
   5.36688212128298        7.32209735707564        6.11055533775858     
   1.25044348142581        3.01104855569665        2.19162019541521     
   5.32022827318392        3.29966668178134        2.04470176370136     
   1.32524125110519        7.12778979292814        2.16815033980462     
   5.40577696865994        7.43459784095251        2.38904326299832     
   1.64277662044278        2.56048316446889        4.07784696647889     
  0.728101085633294       0.827928783531216        6.18238407999774     
   7.45227509648268        3.79776576696191        5.69029576617350     
   4.89466756624511        3.50303983840718        3.95979967898007     
   5.83724599079660        1.33543449743155        5.58956587919617     
   3.08780495120358        2.65803908511228        6.37660557844408     
  0.908736457065482        7.32889489694226        4.07917920036134     
   1.66465871347684        5.20348161490821        5.84907993781629     
   7.24046280477120        7.01304336276837        6.52254216327606     
   5.63942257165937        6.78615155128945        4.24863637229609     
   4.90073470592924        4.99849144585340        6.35512811444336     
   3.55284780859727        7.64167918770852        5.59668150796921     
  0.836611534225345        3.42035848691197       0.254103517864439     
  0.936068092814958       0.926638463278046        1.73043671278885     
   7.56998837527618        3.89586002948420        2.52534917696148     
   5.69713884831884        2.96274170056083       0.209174602148460     
   5.71874282758754        1.33643132785828        2.34974573423346     
   3.15650584748225        2.79770298114326        1.73999682545022     
   1.90463449113859        6.95157732687421       0.236735800107926     
   1.60988191988200        5.20451833999045        2.53379239482066     
   7.28047131225330        7.13831327812703        1.91162477733157     
   5.09911910216371        7.68502222221553       0.283954429397048     
   5.02208922427664        5.11020132866461        1.77078265239746     
   3.46086163022778        7.63808502344449        2.55505756689431     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.905311200986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.809229265273707      -7.434520813476785E-003  0.297529849655134     
  0.784728626164988      -9.613044351781648E-002  0.183522497445139     
 -0.477246950312786       0.405973652317700        1.05880748657069     
 -0.397744696132398       1.590981136105120E-002  -1.02051151217328     
 -1.763262063765374E-002  0.504463216066237       0.762140171634059     
 -0.878694237712497       0.203969578185060      -0.981597084573616     
  5.755663669922243E-002 -0.388311768969525      -0.447748678651674     
  0.295533613206870      -0.724022857070308      -0.107681808710982     
  0.814966546487336      -0.578376621491125      -0.967403006754282     
 -0.197297478288985      -0.924716936865573      -0.202587819725706     
  -1.02473327404784       0.264737094482096      -0.591181885927257     
  0.538477593654798      -0.115344924395138      -0.308182947378036     
  0.321299078257006       0.197966545011833       -1.03872118886332     
  9.419464921075080E-002  -1.27114503948733       0.869933584945101     
  0.268936769936531       0.273657049023303       0.256134675724775     
 -8.649976215108676E-002 -0.505539782094138       -1.06420109614452     
  -1.62778129766806        1.00848602527433       0.123216349546661     
  0.353314972675824      -0.184188356725268       0.239428236531324     
  0.311393237673328      -9.487717764127650E-002 -9.712864780615751E-002
  0.239228819833767      -0.416224850902489       0.657798206032931     
 -0.668500786885445       0.547871725491846       0.352219952286089     
 -0.164240604935261       0.285740789053007       9.435854711423791E-002
 -8.702229407855894E-002  9.182056825803821E-002  0.484317177640849     
  0.354737841350420       0.106672849780194      -0.715572744351364     
  9.166454279375655E-002  0.189038717408113      -0.208437865207047     
  0.318276742942939       4.219597318046981E-002 -0.849357086629068     
 -0.250014030332833       0.985014103920330       0.148807353502847     
 -0.747463269058317      -0.481779246997144       0.793623729215337     
  0.419779870906188       0.235060043099377       0.270173246982816     
 -0.101105347892437      -0.673066176681041       0.213547125225469     
 -0.327991044718490      -0.752431402149940       0.214820596918296     
  0.393929661148108      -0.128787644014306      -0.425410559922049     
 -0.102365593969112       0.547367958192342       0.316095611698435     
 -0.166300845353381       0.400669188278898       0.559737708203669     
 -0.461154682264696       0.319260142563981       0.526398809947140     
  0.448656115891158       0.251735463891891      -0.429173355975408     
  0.221638794390829       1.948180305522439E-002  0.353485536176888     
  0.568985659523404      -0.199960253518008       0.301145418383785     
 -0.510132721451431       0.972794697154322       7.843100771799431E-002
  0.557434538044833      -0.303864490379958       0.323484708448274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.22662326649212        5.66320867395629        6.89088355686275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0087597358082       -7.18657037338320       -2.35955935052605     
**************************************************
     Configuration num.    793
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.479693361473099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17570664268244       0.485204555772525       2.588224458876844E-002
  5.209817410590249E-002   8.14301751137052       0.138221583778437     
 -3.634478150343620E-002 -4.154898506682485E-002   7.73229802124031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51391325729288        1.64976079905520        4.02531814139941     
   3.51153619887965        1.35300024508777        4.07242781324368     
   7.83293544555527        5.64361157268944        4.07995560432134     
   7.29723622493646        1.05685566966893       0.241404495597068     
   3.54353099297119        5.39517021185603        4.02983852415052     
   3.26919959711236       0.953339790435419       0.329290965506516     
   7.03843223132566        5.32384444433601       0.329394953433949     
   3.07460707321834        4.91881248505874       0.175634698263595     
   1.15788414515793        2.97421474955791        6.14180335320902     
   5.41267659434423        3.26990650837062        5.99432985109384     
   1.43272989693619        7.14425579942920        6.07585860108607     
   5.36895710382043        7.33876083229372        6.11449257030679     
   1.26275283011261        3.02390026171106        2.19347241920943     
   5.31947070100046        3.29291169806646        2.04586732447167     
   1.32350884759390        7.13050775650991        2.16657461039385     
   5.41464326709893        7.43679590089085        2.40889675864305     
   1.63029834860652        2.56669639440702        4.06964852371851     
  0.765140234267316       0.804245099008899        6.19441812074529     
   7.45511128492949        3.78357324023872        5.68447901677355     
   4.87768845727547        3.48427885958260        3.94295232230237     
   5.80507847360329        1.35346845379274        5.61789658720994     
   3.10346928477547        2.64797385244279        6.38082595493079     
  0.913972241405092        7.35020930843996        4.09560892575538     
   1.65936785227847        5.21090115218830        5.84136601923781     
   7.22695841162845        7.02982968613136        6.52467619328650     
   5.62420793506456        6.79831838126678        4.19473061805124     
   4.92220344097490        5.03181196185355        6.37366613364244     
   3.53900665597718        7.62576021293471        5.58759166451309     
  0.863360230718029        3.41466950272527       0.260576915324599     
  0.933952930265100       0.895514509579017        1.71407698058981     
   7.55307841694653        3.90617955275781        2.50939127300175     
   5.69257541248978        2.97486194327789       0.162298471205618     
   5.74926693527327        1.35065264677950        2.29691858785149     
   3.14400681187265        2.80309088582705        1.77291045828693     
   1.92498619287325        6.95589594731360       0.238048962853252     
   1.61985845510420        5.21701966174282        2.51255220921882     
   7.31741012307223        7.14868381207546        1.90614272753571     
   5.09963455307502        7.66200281715490       0.304488251765033     
   5.02480494547533        5.14635874393061        1.77581174252151     
   3.43310853332695        7.65954058560683        2.53028777573297     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.958219397085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.751162724559913       9.175851946762234E-002  0.502778007300288     
  0.526705959434770      -4.170147584344557E-002  0.260753772294676     
 -0.507470520895364       0.318994659197360        1.04663088323087     
 -0.606353208770809       8.517016277735967E-002  -1.07283873388411     
 -1.641234002670800E-002  0.492653548259981       0.614492206017472     
 -0.773553629032131       8.637112562515196E-002 -0.933305744990233     
 -1.507653167670717E-002 -0.543181116250561      -0.493906503233844     
  0.387449651439166      -0.609322987588782       2.822148143781723E-002
  0.679838552249899      -0.596948826791022       -1.07585496057056     
 -0.351651032802173      -0.724089341250204      -0.455254315872237     
 -0.670694397148961      -1.226783335838093E-002 -0.617679725757257     
  0.267502476537721      -0.221194172691275      -0.400108128790103     
 -4.708550338551245E-002  0.127724827234447       -1.02239566891565     
  0.145297238130920      -0.609232995504973       0.273888833553162     
  0.375907529538582       0.258893412623733       0.225597422297197     
 -0.278465818599028      -0.390089109247838       -1.87460926234082     
  -1.50576065268762       0.864079902562850       0.241238598694104     
  0.115254010478695       0.178818492335303       0.212119456858993     
  0.484902889213026      -4.243230925389825E-002 -0.145808808063346     
  0.309136877435530      -0.314238471174585       0.878594414813996     
 -0.343041519615437       0.288707912462162      -3.848165992242926E-002
 -0.300978243218374       0.425416589097936      -1.033560723880028E-002
 -0.218792509628152      -8.893708581496223E-003  0.352925881350183     
  0.306695761330782       4.260922360141359E-002 -0.704055433618411     
  0.260610874947144       0.233426248235633      -0.309012002500628     
  0.494838351766829       3.533848494773754E-002  4.492805824600705E-002
 -0.230628118286339       0.747546007151656      -9.007400122673444E-002
 -0.458145075334442      -0.423868629157666       0.803321484296284     
  0.278782774752049       0.279549829206311       0.235136514462828     
 -0.112312059814952      -0.353360389702491       0.334921263839036     
 -4.809480171223875E-002 -0.758186380022769       0.267813347103297     
  0.372153141261362      -0.105974098657850       0.447732822082418     
 -0.165864412749221       0.467730300811048       0.579110517422266     
  0.110744698370400       0.273513734490136       0.324606776979819     
 -0.572182347788494       0.287201788938273       0.408564483610738     
  0.368030917319329       0.200403785523427      -0.225886028637617     
  5.460300648188340E-002  3.129467462258869E-002  0.476925261361400     
  0.548795673820697      -5.274914294192641E-002  0.198135462335754     
 -0.468148698508533       0.281860710594911       0.146876618794338     
  0.867049038749517      -0.308061156384198       0.582044222336759     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6982977806981        1.57437396636986        5.18421651575014     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.0916054167224       -9.02153268696723       -2.03992110413470     
**************************************************
     Configuration num.    794
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.479693361473099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18024484954243       0.489198381355435       2.253024310450450E-002
  5.212674118646148E-002   8.14878114557018       0.140100127291155     
 -3.635151012885343E-002 -4.155667716306034E-002   7.73372952625563     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51632172123957        1.64814133891880        4.01033114462782     
   3.51739693759027        1.34627767158860        4.06963678510329     
   7.85171822402293        5.64781046099718        4.07521219772616     
   7.31655025464760        1.05878209310055       0.236674456966593     
   3.54248376679718        5.40077309116725        4.03534984268060     
   3.27219857884766       0.954801005481630       0.326593982686851     
   7.04093609346839        5.34418377285277       0.342788318944013     
   3.08084894705318        4.92086743361103       0.162624184203643     
   1.17218777971047        2.96861664994065        6.14500955448738     
   5.41874357433681        3.27669462583298        6.00266518535899     
   1.40982312780408        7.15159371811536        6.08224295234811     
   5.37173673116042        7.35335264319603        6.11472221578034     
   1.27534763164146        3.03788198896279        2.19197192587196     
   5.32023697381926        3.28296409277744        2.04763693477980     
   1.32403164986392        7.13570606362420        2.16489288184474     
   5.42219658036953        7.43573043941155        2.42040692202245     
   1.59385779581343        2.58372269395124        4.06716240336673     
  0.800650145579647       0.783672121445713        6.20858098146339     
   7.46345845677370        3.76797634432404        5.67397351266310     
   4.86372470644324        3.46240293801996        3.94080966534192     
   5.76702059606346        1.37590312425486        5.64375359197986     
   3.11545552369217        2.64453485097770        6.38369664888139     
  0.915689755256243        7.37140708099499        4.11734297454996     
   1.65533522438615        5.21711309408101        5.82347103482521     
   7.21384344033025        7.04954660953936        6.51994470423310     
   5.61671208128735        6.80995638762966        4.14073374800327     
   4.94127793145597        5.07584816345841        6.39278732820810     
   3.51809734149564        7.60293546885724        5.59237508435718     
  0.893755363754616        3.41309012354393       0.272068938396083     
  0.929595584173412       0.861079153895596        1.70382774864292     
   7.53238326921454        3.90532881555316        2.49865874994083     
   5.69610588526702        2.98513760851294       0.123130671090530     
   5.77326291964551        1.36847414940764        2.25229456086994     
   3.13244535285662        2.81297571050971        1.80806635880531     
   1.93642540701862        6.96339195797428       0.246613021221091     
   1.63317097397278        5.23086678328317        2.48724934425885     
   7.35229608955606        7.16172328272103        1.90707361259075     
   5.10588330095259        7.63948020527549       0.323197468108126     
   5.01693028981255        5.18579629852293        1.78561663505622     
   3.41680682662335        7.67658269820046        2.51280136889092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.906332564824     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.739020128161329       0.213768080305257       0.628630088265219     
  0.122012529047994       4.605529978599439E-002  0.382028145021915     
 -0.489395276203342       0.194045458825142       0.996832234601388     
 -0.764953206494536       0.123653582443728       -1.10502894127216     
 -2.420469797039036E-002  0.474529569715201       0.471186097352169     
 -0.666791754308627      -7.009016335120906E-002 -0.872344140141533     
 -9.786011223404058E-002 -0.635332696656982      -0.529315596851096     
  0.419397323317103      -0.403921903479461       0.158614058668740     
  0.473323372354901      -0.536747589705000       -1.11677349889558     
 -0.484157536499702      -0.320827810069751      -0.705407452216209     
 -0.311083653688229      -0.337939079359305      -0.564391392049761     
 -5.371100417278638E-002 -0.319642169353676      -0.371158751129749     
 -0.507086584339651       9.063181044730333E-002 -0.882957370813982     
  0.167319283073792       7.938976832561481E-002 -8.000494828705382E-002
  0.449988929214033       0.129345282010494       0.248190855570873     
 -0.419983735693934      -0.188947613976077       -2.80026061772376     
  -1.09660919708042       0.575695370884089       0.307916172154898     
 -0.100510485456101       0.592388253259734       0.225423630250968     
  0.544227071438417       3.886338141781911E-003 -0.109695900245089     
  0.354528551504423      -0.205473746894135       0.950689781744059     
 -9.184983914485946E-002 -8.235689409952401E-002 -0.356592141879338     
 -0.372952684349278       0.496900016784320      -8.981193054591177E-002
 -0.306851291549060      -9.881677361024563E-002  0.181051998853097     
  0.247806443335334      -6.918797548988460E-003 -0.618492716079942     
  0.466637957381219       0.238454161762784      -0.347082920513299     
  0.605959654223978      -4.351552104030519E-002   1.07365105721377     
 -0.157528205694208       0.354547360161872      -0.311688222280287     
 -0.113564133422515      -0.254556312499962       0.693021580893422     
  0.136526616081455       0.295869230681585       6.472431704706275E-002
 -9.714566619707185E-002  5.218818804127419E-002  0.418122720570278     
  0.176879071160293      -0.684617104367137       0.248710650124152     
  0.344284317763894      -5.837259924873481E-002   1.17085419221515     
 -0.244449902302650       0.286278943901287       0.803100822706768     
  0.450357942950612       7.610872375607004E-002  8.183831161752057E-002
 -0.621708669153550       0.203442192978504       0.165023366490667     
  0.274601305431110       0.142386304991230       4.918841053842264E-003
 -8.994308319288914E-002  2.709887581413429E-003  0.508256041812304     
  0.494411164471195       0.150453937012279       0.125212392409686     
 -0.363659265681729      -0.367131419502904       0.173862615843951     
   1.01894608544605      -0.233992500609182       0.800340853599825     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.1358731887079       -3.66508295491752        4.79447873530849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.4041389276803       -11.1867088463818       -1.69446776271532     
**************************************************
     Configuration num.    795
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.479693361473099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18372202549897       0.492063767967834       1.864136545138939E-002
  5.216315657394897E-002   8.15508096292508       0.141040866909157     
 -3.636001063921778E-002 -4.156639486017355E-002   7.73553799714914     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51958840560761        1.64687549133912        3.99709048162399     
   3.52263180568249        1.33878478499773        4.06697225006569     
   7.86792542781341        5.65147570531719        4.07137673572559     
   7.33374166853120        1.05947567349685       0.228882437396399     
   3.54102583665009        5.40575097773702        4.04134771611711     
   3.27434813315803       0.955264004326697       0.321621435846633     
   7.04269133199685        5.36262127105568       0.354247242196180     
   3.08671837639013        4.92188633797814       0.149117298627816     
   1.18808915908203        2.96037216723180        6.14249769888720     
   5.42234079490283        3.28013277816461        6.00781055664878     
   1.38596535848448        7.15573847793856        6.08508250995770     
   5.37358002677309        7.36587974169194        6.10970076585522     
   1.28594055906294        3.05221179558243        2.18724145684469     
   5.32184579585579        3.27127577182906        2.04913343799227     
   1.32638788111925        7.14286738367931        2.16320167787905     
   5.42785191638967        7.43391359412425        2.42028038016351     
   1.54042940409783        2.60876719457210        4.06957728305324     
  0.834162686399598       0.774231082877308        6.22492450057506     
   7.47782561192756        3.75065427986884        5.66187137087740     
   4.85440166695523        3.43754313241931        3.95653490567143     
   5.72612310511140        1.39767110815027        5.66556181803748     
   3.11827844909000        2.64863803241241        6.38430803522229     
  0.912198743755483        7.39420906506487        4.14154558360426     
   1.65423842015053        5.22178423709215        5.79622014585441     
   7.20334738342970        7.07371282337629        6.50829017288846     
   5.61776825859624        6.82162552474222        4.10334624193008     
   4.95808569794780        5.12708634409080        6.40440778280093     
   3.49515554035842        7.57607056487549        5.60883901341334     
  0.927120686455977        3.41787748809914       0.287102341693763     
  0.924476788318336       0.828192628592188        1.69917142819185     
   7.51429548294894        3.89141690173641        2.48989406873823     
   5.70615829853495        2.99263366295796       0.103490603460422     
   5.78990162052834        1.38716161265391        2.21794594958106     
   3.12724325524446        2.82433189191681        1.84343384782591     
   1.93927554727320        6.97149554997893       0.256536272702445     
   1.64925727543492        5.24710281376007        2.46345137441647     
   7.38400293798843        7.17400133101767        1.91419533533379     
   5.11920023434357        7.61773864297444       0.341616240121324     
   5.00364415709464        5.21779405654711        1.79672350264486     
   3.41479603578630        7.69050850113615        2.50607804618758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.811487650739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.719371985774394       0.347163856304358       0.684286131852880     
 -0.267321119533400       0.134232699704332       0.513639223097239     
 -0.463324938615684       4.559515008303904E-002  0.937390553976341     
 -0.889314019766441       0.153205410053238       -1.09027884348888     
  1.912160643217339E-002  0.447253829130791       0.346665809801314     
 -0.563976048922732      -0.237911721979484      -0.801629516092290     
 -0.185056585444643      -0.673055123083084      -0.570783281508206     
  0.430608602092673      -0.173101575877089       0.274888759778064     
  0.190997433072866      -0.419798740128714       -1.06106441167056     
 -0.554403711963764       0.138734909607562      -0.839815534417198     
  1.277703612840321E-002 -0.551727614932140      -0.457596083660858     
 -0.337540454500199      -0.417319828543596      -0.252285576305075     
 -0.912247465665996       6.357792883861742E-002 -0.640289166509219     
  0.158762560708846       0.653613259218929      -0.162235523581458     
  0.502978732020105      -7.462396329145629E-002  0.310739276106151     
 -0.484820272196937      -2.630780981064679E-002  -3.45968282229084     
 -0.560527241090429       0.251324927697244       0.286089664622911     
 -0.249239669503409       0.865858333146422       0.249539615035303     
  0.475476927348119       5.428276005880299E-002 -1.390477534951058E-002
  0.377965688465704      -7.676649749562002E-002  0.850338711881126     
  8.871213474140666E-002 -0.493806590687993      -0.557784461948035     
 -0.326046002677639       0.496021436096900      -0.114050064754278     
 -0.337332660195317      -0.185114508477136      -1.536542672674361E-002
  0.168769240222881      -2.669898168837371E-002 -0.479007047493770     
  0.707185924100953       0.198424532306349      -0.309676062613280     
  0.641931137212459      -0.112945873390709        1.81487881258624     
 -7.119686812567290E-002 -0.127656625315394      -0.437124689490974     
  0.190882860057230      -1.265895663594663E-002  0.512407502257857     
  7.529140931835295E-003  0.296436613565165      -0.226543381981248     
 -6.048761872778342E-002  0.489214580128351       0.458883885341741     
  0.311596349059293      -0.519344972464439       0.196240153592061     
  0.297426856265938       3.735541025036574E-002   1.48789605810902     
 -0.299773928804975       7.365330333200243E-003  0.978051677548027     
  0.741738411515669      -0.138449153183503      -0.127518672751489     
 -0.616336023243385       0.104510416638490      -9.598227855883165E-002
  0.177929528856952       6.269194821272009E-002  0.220625045480087     
 -0.239396709954575      -4.777225571992987E-002  0.465557314154386     
  0.400473472141909       0.383304598753824       5.995795040499068E-002
 -0.233571623428450      -0.815324355294839       0.173107581376559     
   1.02680368459669      -0.118293234104573       0.905576526460200     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.4126285428207       -9.32994776678732        3.84349456404422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1952487875016       -12.8606053692201       -1.21735085368897     
**************************************************
     Configuration num.    796
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.479693361473099E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18721189530421       0.493767042649173       1.373720046263629E-002
  5.219589237661365E-002   8.16048484485566       0.141526471461381     
 -3.636469010767500E-002 -4.157174438099067E-002   7.73653354707985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52445255459676        1.64524014433260        3.98398988632406     
   3.52739439713210        1.33052403620122        4.06425144393292     
   7.88280682300038        5.65361912006462        4.06810917528666     
   7.34964233263683        1.05948158200849       0.218228041349906     
   3.54019219516567        5.41068652797521        4.04632056729130     
   3.27465489215879       0.954210922117028       0.314185203847877     
   7.04400732464641        5.37807167747730       0.363461126695400     
   3.09359542772786        4.92080566737546       0.135333486169447     
   1.20523928104486        2.94945287712216        6.13423567375912     
   5.42383064013849        3.28091895325530        6.00894432669700     
   1.36200676889918        7.15630916789932        6.08472672200521     
   5.37390807570572        7.37674163175571        6.10054907012168     
   1.29358474201065        3.06737681090132        2.18055421669297     
   5.32635749809449        3.26232992183775        2.04994294631115     
   1.33084061166819        7.14962705042424        2.16145256091348     
   5.43262161567980        7.43031438108878        2.40546008882273     
   1.47845206598761        2.63764685165891        4.07821660993938     
  0.863846154459684       0.779179495387905        6.24534080876269     
   7.49851564054793        3.73200787338887        5.64908283441965     
   4.84876976294227        3.40988950737987        3.98709858371932     
   5.68582623394169        1.40922467357601        5.67841229610559     
   3.11624505703790        2.66021038107940        6.38409070694717     
  0.904601850288148        7.41531087845772        4.16621780918891     
   1.65627635441646        5.22254194289202        5.76159929213279     
   7.20101425388064        7.09709400152790        6.49107190742986     
   5.62815374852309        6.83262363311383        4.08901869694063     
   4.97453192446737        5.17942744179380        6.40498139079217     
   3.47331982982629        7.54764756946257        5.63076917116057     
  0.961585393648543        3.42768869103499       0.297073519393907     
  0.918540334835360       0.800759646632855        1.70164227884943     
   7.50272395552362        3.86889279571776        2.48390795485891     
   5.72020986572923        2.99808240863988       0.106121987946410     
   5.79974643307950        1.40603812769268        2.19482025075363     
   3.13262669310856        2.83839929014862        1.87533622936234     
   1.93263112958550        6.97958051239879       0.263992949623478     
   1.66688424658634        5.26638444187030        2.44351928387044     
   7.41083381947542        7.18225310588049        1.92478270295607     
   5.13884160458691        7.60186677867769       0.359681075753954     
   4.98981957863514        5.23501153501859        1.80810317354070     
   3.42628521306607        7.70244816427046        2.51179989145062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.787952792954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.658145879900674       0.476309594365572       0.700255233158986     
 -0.526557364054341       0.219420753910689       0.620661796374461     
 -0.469759829083971      -9.276529764043680E-002  0.912266496131967     
 -0.992059645691950       0.191915777825513       -1.01978124058670     
  0.126553901535789       0.412053924202730       0.261636424588328     
 -0.483884767994014      -0.347814368080849      -0.721881374242976     
 -0.245706648076920      -0.693409404275598      -0.644971991355673     
  0.419707974848464       4.059560036828353E-002  0.365213474527268     
 -0.151500617761950      -0.254968165040958      -0.954138048901327     
 -0.527591581868765       0.473493738716649      -0.784989816946939     
  0.258527521561211      -0.576939815083008      -0.307902055681841     
 -0.480365722891954      -0.524610859943074      -0.147912467716660     
  -1.13152125166319       7.924617609555689E-003 -0.347134894127610     
  0.111607327583110        1.02169148950918      -4.630211090576201E-002
  0.522455584736014      -0.279869182277351       0.401142535116975     
 -0.448856608796811      -1.859680296427795E-002  -3.39602112490630     
 -4.335229279769775E-003 -2.647969540921223E-002  0.111382909208164     
 -0.295071671255634       0.858827928653366       0.234387514422223     
  0.281670080974035       0.102092295506705       0.119085533780900     
  0.387404695561356       9.201881830566125E-002  0.616825481681049     
  0.208216860195068      -0.796597386092898      -0.605646854976851     
 -0.171800719106418       0.429764034419651      -9.072247244626790E-002
 -0.305350170555635      -0.254827554158907      -0.229660032006942     
  8.727793842338975E-002  1.889744298528621E-002 -0.299922620834637     
  0.879424676900033       0.151677668312149      -0.213071072866567     
  0.576867591742354      -4.895140664158230E-002   1.88085052984894     
 -1.196738599522515E-002 -0.604993641629455      -0.438278149529096     
  0.418594672280180       0.234863660385910       0.343795556244210     
 -0.113241535444358       0.292330219244818      -0.460277613086879     
 -1.336628634701816E-002  0.909258597408863       0.457623021607569     
  0.378565673754221      -0.310856392738212       9.549319445402352E-002
  0.236938594203138       0.173513740614900        1.31349778159183     
 -0.303412657977802      -0.317414672161047        1.08688040181616     
  0.837792522244321      -0.326570730640719      -0.274864747606246     
 -0.549150077896770      -4.204113546924380E-003 -0.292137621183278     
  9.745653965786188E-002 -6.845527542223374E-002  0.386087591651240     
 -0.382565193613832      -9.532337956328511E-002  0.370376360160001     
  0.290826029956884       0.570774470052743      -1.690331416548176E-003
 -0.101949204696120       -1.02009768044624       0.145434408247405     
  0.919661981246105      -2.191839131647868E-002  0.852133320605129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0196565609522       -14.7032586273851        1.01670529695234     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.1950951082679       -13.5318164312826      -0.791097231380008     
**************************************************
     Configuration num.    797
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.528409817089803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18983409070006       0.495606557099361       9.619539831889852E-003
  5.222917348379232E-002   8.16474573873365       0.140308420959810     
 -3.636823232099221E-002 -4.157579380327062E-002   7.73728714767573     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52973506515129        1.64376066569230        3.97221274937679     
   3.52995251910033        1.32171463468957        4.06247320227254     
   7.89508393461260        5.65507357613029        4.06627407100567     
   7.36329228532906        1.05908280071371       0.207111499855731     
   3.53971766934504        5.41543263843540        4.05104298543304     
   3.27277013637169       0.951961425490827       0.305287607080241     
   7.04364444424715        5.39151208078848       0.371594549446297     
   3.10145343022707        4.91876590268066       0.121181985266103     
   1.22176722606847        2.93853363131086        6.12028954179350     
   5.42244277468125        3.28322124760324        6.00617432904710     
   1.34034505163278        7.15406098565429        6.08176069901781     
   5.37018011193247        7.38620001016960        6.08915703707422     
   1.29506488904424        3.08304363795833        2.17245479746080     
   5.32944431395960        3.25816426981074        2.04908488283324     
   1.33717409269478        7.15504911887354        2.15936708561582     
   5.43473591545449        7.42614360723571        2.37751262142288     
   1.41425347785030        2.66512092101609        4.09160746651560     
  0.891277742239742       0.800033899199238        6.27068364948702     
   7.52043867334901        3.71592919138918        5.64162545922078     
   4.84574048962682        3.38480749281653        4.02737462069135     
   5.64810098247339        1.40973058783668        5.68294851112992     
   3.11118466085606        2.67903295448069        6.38232730457679     
  0.894251128603141        7.43206086325915        4.18272164427886     
   1.65870633386523        5.22175098555947        5.72272002596223     
   7.21154550128494        7.12091667440312        6.47384247793415     
   5.64757710859766        6.84563394413776        4.10105627405044     
   4.98955441763304        5.22449923133406        6.39755813727252     
   3.45846074553112        7.52444421362309        5.65731062235906     
  0.994294506555603        3.44197834488566       0.297820292756176     
  0.909051709983958       0.784677973619655        1.71275156364477     
   7.49787075017604        3.84142041559234        2.48166670735202     
   5.73841867358223        3.00569429431355       0.129198378786371     
   5.80411332277823        1.42101839263046        2.18486305219003     
   3.14820561105202        2.85011626293777        1.90192686672705     
   1.91691089428094        6.98480825586330       0.263251071291468     
   1.68341789693213        5.28656373007631        2.42767528983749     
   7.42927254111049        7.18932739038564        1.93841874751895     
   5.16240143988729        7.59612270891928       0.374036930635641     
   4.97104222959148        5.23490077996468        1.81630569985114     
   3.44896455791986        7.71182037999669        2.53054146040240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.875217924273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.520913345109972       0.560527309956373       0.701683158530106     
 -0.636712781361975       0.312865612376962       0.702826267502225     
 -0.524160745594670      -0.194593662155776       0.925505103473289     
  -1.07241618008203       0.256994996658136      -0.925817392167176     
  0.288065203522993       0.375532144816504       0.198019758137618     
 -0.445121537313261      -0.352912597596257      -0.656594524174281     
 -0.244662365147949      -0.720387002508486      -0.761888171769806     
  0.376372182184397       0.180135076694849       0.424344392664213     
 -0.539212161250109      -5.404109725416337E-002 -0.770219596567583     
 -0.394246853655635       0.557943281469196      -0.519199183508404     
  0.372124366627889      -0.385184088440804      -0.157415365381687     
 -0.341423806240435      -0.603814295339775      -6.398026588665398E-002
  -1.07610747977504      -9.933682529305837E-002 -7.613906421526453E-002
  5.900791936975660E-002   1.14347350074422       0.191610296295877     
  0.479036414707095      -0.383385887540543       0.470945098894907     
 -0.276483652235069      -0.154746857125612       -2.51594727300120     
  0.522904968340427      -0.212814248217149      -0.214458597942486     
 -0.242502954873329       0.537780987145058       0.161462674852036     
  5.061622278678904E-003  0.153519909318475       0.260965362556909     
  0.368891400880556       0.282574937060548       0.284853631097299     
  0.265878299099592      -0.900697417185257      -0.514498528785619     
  7.909954488731184E-002  0.309655127667599      -2.342916571669952E-002
 -0.195519935936334      -0.300576903489024      -0.378004136515128     
  2.672401285574681E-002  0.104413400340271      -0.118942447503156     
  0.872103113305379       0.103336487197436      -8.756529860820597E-002
  0.398988172649233       0.132903502593748        1.19998611375002     
  1.640282275547147E-002 -0.984337518300153      -0.345519873527846     
  0.507327018045596       0.429544380991540       0.204946840622829     
 -0.213968205955346       0.293418812535029      -0.549822309599938     
  8.569496750500724E-002   1.18051975016173       0.420775548933446     
  0.378892227674764      -6.246627924107596E-002 -4.322926105423141E-002
  0.158812520762505       0.310296193922842       0.725739807742810     
 -0.291501279314154      -0.575358497023754        1.12103799357210     
  0.668830524759590      -0.458823946655675      -0.351756057229579     
 -0.438927821606260      -7.264953982888422E-002 -0.330645067510613     
  4.504294655331211E-002 -0.237389211648505       0.491239417277840     
 -0.516445656181512      -0.165735561484888       0.230450071068777     
  0.164568610496496       0.661871637314942      -7.180757475287428E-002
  4.861724155627613E-002  -1.00028984198121       0.119757985590234     
  0.712518631943721       3.089295884113823E-002  0.631064601735638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.9134421871876       -19.6296767454784       -3.47404018314197     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2432300766351       -12.9702545637793      -0.557837772647925     
**************************************************
     Configuration num.    798
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.528409817089803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07432484323994       0.308528392172962       7.036391638430577E-002
  5.290193342503876E-002   8.14490805149082      -3.142804209842930E-002
 -3.661073734368991E-002 -4.185302308207935E-002   7.78887972931748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67056806293399        1.30746576322571        4.17291060894710     
   3.83692153983156        1.14278831145672        4.02151310519686     
   7.61048628911718        5.39944084229513        4.03172220473130     
   7.20820027917152       0.862785998403791       0.224844643660306     
   3.49944480112312        5.42012780083497        4.04100277380879     
   3.07757482743755       0.846601539218845       0.239810775718033     
   7.44399951533374        4.97707580386606       5.492890184130009E-002
   3.31076540992209        4.76663077581435       0.247037449345267     
   1.41395431239422        2.93339808738506        5.96875465939228     
   5.36498071460981        3.14618828820037        6.00611619164392     
   1.24110500680469        6.92559624761640        6.01790765911162     
   5.30144432854452        7.16908387209301        5.93680119943329     
   1.46209207781553        2.95330473303349        2.13781117219580     
   5.61344459070479        3.16862694514469        2.18017649298960     
   1.35021847198258        6.99314181742168        2.06162145540784     
   5.38032005573954        7.02881842394556        1.93674482957629     
   1.64819641935777        2.36436549395245        4.00535268273296     
  0.832890849273419       0.610748044173122        6.39565777874142     
   7.56440718811520        3.55852097757832        5.74905197578994     
   5.00790567747462        3.47423194964994        4.06675824958088     
   5.68834951878485        1.18999995303105        5.69242266205645     
   3.30045464853967        2.67848941327242        6.38913336574362     
  0.933856441518946        7.10655239138052        4.03622296104208     
   1.57937186777431        5.05228554604008        5.62482158892996     
   7.18430826202518        6.80032806127919        6.32566632772264     
   5.61568181264645        6.62485138342258        3.95914565569572     
   4.99211912425448        4.90675032660622        6.40123578901031     
   3.51178000523922        7.55781966073165        5.57211142611523     
   1.20552159062542        3.16983660751677       0.169118155614640     
   1.07781486113414       0.689011343488150        1.78623622210720     
   7.60117066756900        3.44455459926786        2.58014476309983     
   5.89570247605823        2.88398572302105       8.767152081606733E-002
   5.86963063331144        1.30480537194998        2.54107514659329     
   3.38832533125552        2.76725810442029        1.86313498145942     
   1.91158683348486        6.70971453876029       4.869381847884663E-002
   1.77055091575519        5.12677897723799        2.40232200942927     
   7.31350409764893        6.86783420714508        1.79291672908016     
   5.10169501582124        7.61631224981784        7.77606871276081     
   5.13103028968508        5.03448487596934        1.81565993007103     
   3.58211129128235        7.56412105972093        2.30198032560722     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.977424688637     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.145715079053365       0.543657418847608      -0.130456992910467     
 -0.475774742061460        1.02337847699036      -2.824730723346879E-002
 -4.221097169584005E-002 -0.531019362158691       0.325630244456324     
 -0.515984977657237       0.328879324028887       1.160000795024555E-002
  0.213003557653228      -0.741911614565400       0.289382641277838     
 -1.440943194314185E-002  6.283636821082596E-002 -0.759638880234439     
  -1.09264239182182      -6.587687186175792E-002  7.302496235696965E-002
  0.192450632134693      -0.446789747894057      -0.473126041448545     
  8.344619236574830E-002 -0.210022781729694      -0.400125817703890     
  0.403575666788550       -1.26345240550594      -0.227291228668610     
  0.686631161982429      -0.237751276844260      -0.453257501829164     
   1.43172545811188      -0.417213978675534      -6.983048797041386E-003
 -0.253183173634741      -0.484744449457058       0.499765163395346     
  -1.10693196678760       1.756894337647514E-003 -0.303747680899043     
  0.425331110546753      -0.272226234454704      -0.288338942454284     
  0.777431334784339       0.781126609554709       0.388058176984545     
  0.304061483284095       0.201503722224994       0.716541165989489     
  0.375984990913523       0.648155813258361      -0.294941034394674     
  0.200953007513017      -0.157972539139962      -0.207906739310105     
  5.758978679991743E-003 -7.377382655673577E-002  0.303633937583325     
  0.496187858527870       0.267061768378791      -0.562633448448718     
 -0.448907478454788      -0.213448694478202      -0.217694400747227     
  7.422167432030355E-002  0.477865713841746      -0.145069948595551     
  0.381360137123132      -4.176186702652672E-003  0.265966328541541     
  0.424329177778519      -5.190397858773295E-002 -5.227770584405835E-002
 -0.386361212230107       0.895246653813612       0.592136652768403     
 -0.109181193560580        1.51538218983516      -0.119470756243573     
 -0.745917344318362      -0.563230209336179      -0.180588256386378     
 -4.303937433102760E-002  0.377686552485081       0.167419594087566     
 -0.406594777123074       0.292562702040303      -0.191183178775979     
  0.519501488008751       0.435282313348371      -0.505070002794692     
  0.318925203507994       0.122163747523062        1.22518016466451     
 -8.639875310923445E-002 -0.484925667234895      -0.332495449060412     
 -0.392482363018332      -0.409853682264023      -0.402037293393452     
 -0.538567064136664       8.533041070282936E-003  0.882877036958972     
 -0.215352001215009      -0.184782232258552      -0.304173350631497     
  0.136142739679561      -0.109611551769142      -0.599024452714010     
 -0.151714176238606      -2.611801054140172E-002   1.78146517545275     
  2.429130104932601E-002 -0.432369982268730      -0.426880480261054     
 -0.314809092565674      -0.602539625494951       7.998580706215662E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.75723149174987        6.15643735326176       -5.76349445559260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.81964419169163        6.68728490493349       -4.01032303485366     
**************************************************
     Configuration num.    799
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.528409817089803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07741789157542       0.309586095121387       6.488506173805419E-002
  5.293328933116030E-002   8.14493558962124      -3.811049755976825E-002
 -3.658578629691106E-002 -4.182449929882675E-002   7.78357143135406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66745322006489        1.30154974798631        4.16997802862508     
   3.84925436444883        1.13693182413717        4.02034555305053     
   7.60887009525188        5.39510995652013        4.02245466389042     
   7.20785388954995       0.859869765354975       0.218397539026966     
   3.49821796258729        5.41457063245366        4.04580584670751     
   3.08222314200050       0.850938389155465       0.234700685433920     
   7.41280966074892        4.94618406533722        7.81841362752296     
   3.32115249289538        4.76265749869816       0.218391084177715     
   1.42522938811506        2.93126592154079        5.94331994577056     
   5.36839933916970        3.13075120989926        5.99654515336371     
   1.26111016325813        6.92636452316189        5.99570958428813     
   5.32028957110926        7.17106155045977        5.91717995833550     
   1.46955848496654        2.93639777969706        2.12637453308350     
   5.61678691817569        3.15411473053870        2.18603349423014     
   1.35643930766126        7.00398687630296        2.06678864156581     
   5.39222331824106        7.02049803890333        1.92734608043715     
   1.66005710505846        2.36762452370009        4.02698660554138     
  0.845422118199597       0.615438641739597        6.39974854762336     
   7.56612218672986        3.57510821583093        5.72601336519721     
   5.02577869466896        3.49554687428565        4.08713319323765     
   5.70372372660970        1.19699932283139        5.69037687397442     
   3.31403002658042        2.69567743288737        6.36709138810524     
  0.947216655767102        7.10354580111187        4.01738698441437     
   1.60818505482829        5.03910999846810        5.60690725587925     
   7.19373249549749        6.82184058403180        6.29528375182340     
   5.58583933430676        6.62984197237882        3.95320707772258     
   5.02141932178834        4.91636119614700        6.40358024837339     
   3.51787866072409        7.56602961452346        5.58372280783875     
   1.20140636690110        3.17055944867665       0.158035907338134     
   1.10646532976556       0.727924207337077        1.77930721294305     
   7.58386647238815        3.42690095595594        2.60234285902919     
   5.92609124870501        2.90299491464116       8.822864494359348E-002
   5.88751339711252        1.33384031397879        2.52690669258089     
   3.37354966417303        2.78526664429055        1.85477220984615     
   1.90441583290240        6.70950142799434       6.628231276976869E-002
   1.71769750632719        5.13195030678071        2.37186307968586     
   7.31885236594868        6.86535145792873        1.76803486738408     
   5.06835207334771        7.60980539633061        7.75876024678791     
   5.15131692015621        5.05378081010234        1.77117706104669     
   3.54738868939064        7.57253904632939        2.30634051832439     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.016887119877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116631564004303       0.698202481268512      -0.116947900301910     
 -0.657284865842700       0.973090563584118      -2.716411449175392E-002
 -5.309806715919758E-002 -0.580072320016870       0.188139498382732     
 -0.343734707937122       0.388700035839075       5.183498308440844E-003
  7.824756006009044E-002 -0.736130337907934      -1.384038616595122E-002
 -0.177804815705143      -4.665858049623032E-002 -0.753658194901293     
  -1.06106930905877      -0.175243501136842       0.193282994402476     
  8.599266354125697E-002 -0.264416138461023      -0.261282450370071     
 -9.331522567177364E-002 -0.169289959233345      -0.100461117067478     
  0.518842151241242      -0.664496539834640       8.395794046390644E-002
  0.693277751189155      -0.156518282159940      -0.104797273772609     
   1.04028604308566      -0.399136965303782       0.183784024177893     
 -0.680543830838284      -0.310824758974393       0.644295301448686     
  -1.06332355361182       0.826448815761944      -0.569909985288942     
  0.487421428005953      -0.167559983786618      -0.572412346717410     
  0.211046886729441       0.911804408398887       0.322183092745808     
  0.304654078372684       0.120517049696795       0.375560559776256     
  0.329740746158519       0.509579352683206      -0.374142666010001     
  0.338955894139506      -0.239242828591389      -0.199604562487807     
 -0.100276927477330      -0.184929895754809      -6.732168370110773E-002
  0.464931405337671       0.132826919732118      -0.595592768477796     
 -0.438474337757615      -0.308607113170638      -0.146831589878122     
 -7.117654572871339E-003  0.527781051675762       3.206805683905482E-002
  0.285352658537905       0.263177665108482       0.318824690802615     
  0.508825596600817      -7.264301035039082E-002 -2.652591707052124E-002
 -0.100439139790089       0.893715637745762       0.516110927250386     
 -0.107203208915063        1.25791208950326      -0.257797100074849     
 -0.740843148400925      -0.562369433841273      -0.322024335324871     
  1.178881936049440E-002  0.360469616548851       7.820210458456929E-002
 -0.580150318921994      -1.113277274020446E-002 -0.103538710500073     
  0.821062565016939       0.451832115944585      -0.541217129995588     
  0.218373670357280      -8.572416169003579E-002   1.10957791506166     
 -0.228245481174305       -1.02670866841166      -0.189318617835837     
 -2.511250788184579E-002 -0.416822458505203      -0.322712329913531     
 -0.576279448859944       2.392794708797046E-002  0.486853514805150     
  5.120240589966917E-002 -0.318972557964917      -4.308461665684175E-002
  2.247696584105396E-002  9.683231416688778E-002 -0.464298506150098     
  0.215340938980046      -2.147682891038919E-002   1.75400584446415     
 -5.887209622374341E-003 -0.839082374247889      -0.173080681956862     
  0.248733623438350      -0.688416179907567       4.019074130526654E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.90205154309533        4.44261647984693       -5.22424670995541     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.03336945764833        7.06459620598153       -3.69971526247363     
**************************************************
     Configuration num.    800
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.528409817089803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08150854735141       0.311073645209441       5.869264531737462E-002
  5.296657513617290E-002   8.14555935504615      -4.437887406570886E-002
 -3.656046506280710E-002 -4.179555232118414E-002   7.77818437658990     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66592373971273        1.29697102683427        4.16569560744104     
   3.86096637072006        1.13287710286653        4.01832931811356     
   7.60726286561060        5.39118849413654        4.01335183882261     
   7.20684204923009       0.857751626893987       0.211144744799750     
   3.49791379616793        5.40810577241970        4.05077892770894     
   3.08815622560456       0.855792043010847       0.228946727547716     
   7.41795642642777        4.95908043014632        7.79255170066415     
   3.33193435413648        4.75794038489239       0.190294979386596     
   1.43685062733801        2.92824547180670        5.91591745052164     
   5.37641707073025        3.11171622549095        5.98516048377198     
   1.28373240308614        6.92606431441819        5.97276833075635     
   5.34388129875427        7.17401503484847        5.89930898529651     
   1.47481088015011        2.91614204363912        2.11775467164892     
   5.61659831710438        3.14322698311605        2.18974744317731     
   1.36517115793619        7.01478602075052        2.06963267815923     
   5.40626883419104        7.01668869058571        1.91954457545294     
   1.67691647608368        2.37223186017697        4.05448157475655     
  0.861777484410026       0.625643417395432        6.39710797679498     
   7.57163128726693        3.58890275894743        5.70042278743554     
   5.04598031995591        3.51179714053130        4.11126126769589     
   5.72695429111453        1.20866684615620        5.67801566116740     
   3.32508197225185        2.70851824894256        6.34163026422758     
  0.960168882910092        7.10854169030716        3.99859356064452     
   1.64029571904038        5.03185576811754        5.59234268495135     
   7.21491803040980        6.84255169127628        6.26124080734786     
   5.55671804165536        6.64989513776204        3.95470060015650     
   5.04652162876263        4.94446686934181        6.39942732609959     
   3.51498418472272        7.56975779119882        5.58934148682578     
   1.19926489691193        3.17524566854507       0.148735910753133     
   1.12539535378529       0.766004124932734        1.77208974112013     
   7.57717860770599        3.41700598829926        2.61323596214118     
   5.95732262583608        2.92163623881449       0.101914561718334     
   5.90059587517087        1.34875498894327        2.51081094507849     
   3.35825862529580        2.79583777100287        1.84154457836550     
   1.88795711983854        6.70791792842241       9.314898619362015E-002
   1.66718101109111        5.13252306866977        2.34196169966655     
   7.32761492990563        6.86497013458507        1.73455474937302     
   5.03945819316596        7.60306886987788        7.76443442647021     
   5.17173739283414        5.05803998283384        1.72665152357517     
   3.51625313806775        7.57066068725475        2.31043899931438     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.037852819332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.353387199415140       0.816800412237971      -0.148272992043453     
 -0.828259352458750       0.831315656373115      -5.319711112401332E-002
 -3.589325036224691E-002 -0.572338777753204       1.622744467943725E-002
 -9.601250884498062E-002  0.442007133324446       2.316460614833337E-002
  6.003719546448853E-003 -0.689469861263994      -0.261925196555295     
 -0.368007809399340      -0.152478313158547      -0.721276086661694     
 -0.971278460848598      -0.282694617258896       0.353277878988744     
 -4.909343709345257E-002 -8.146523046767426E-002 -7.141557745405068E-002
 -0.272490031013425      -0.118190526625763       0.355002669997135     
  0.596093603000261       0.172730961544268       0.532906809233407     
  0.660487861143307       6.307854916346146E-002  0.246175321215081     
  0.490680777876616      -0.371290595928216       0.488507948730734     
  -1.02900013942687      -5.117763809125837E-002  0.697338586633192     
 -0.930761268382201        1.41241514067771      -0.787895691311356     
  0.484178783874424      -0.146430733307572      -0.803753638269818     
 -0.221036523080491       0.928982706587725       0.295282969814866     
  0.289969005979361       1.913611710186237E-002 -8.939347767102798E-002
  0.259482872204483       0.312635884770249      -0.400206934548472     
  0.449394571694748      -0.288956481274575      -0.183768855447351     
 -0.189342378887800      -0.264081325870678      -0.518339668326621     
  0.369386613067821      -9.627588467995485E-002 -0.500917150584083     
 -0.371301356315050      -0.394480659222345      -5.565705953832579E-002
 -9.134370465959520E-002  0.493443657948934       0.184388331058776     
  0.165827666437304       0.429404159012253       0.351371568643274     
  0.463327617883672      -4.983382568758122E-002 -4.927495400232246E-003
  0.216697583351929       0.800734815595594       0.331504131223784     
 -6.674830362611016E-002  0.745318491209274      -0.393617648383255     
 -0.524158754340754      -0.548639859123556      -0.353391635745841     
  6.855830752767016E-002  0.340665586082744      -7.322533103451583E-002
 -0.679471808168238      -0.287729113605440      -2.313444598884511E-002
  0.966842596514032       0.431377655620555      -0.497094890494878     
  6.938334781267451E-002 -0.272442356569822       0.792627566039837     
 -0.329814032423519       -1.41826247842016      -4.191848139125907E-002
  0.326515279796555      -0.420258234797289      -0.214465471015912     
 -0.536925657506496       5.109702842469974E-002  2.841451578165091E-002
  0.269390983000885      -0.401853018458196       0.219369561879056     
 -0.104411025502237       0.270155934752315      -0.281104672358890     
  0.586425128227490      -1.973993589574370E-002   1.35449488760477     
 -2.519107355562446E-002 -0.958155828660989       0.123812299388690     
  0.633132412154760      -0.677637737799155       5.284982656031820E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.921758701701784       0.884739830214686       -4.79089239555854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.93199766454121        7.44857444543670       -3.60267461233501     
**************************************************
     Configuration num.    801
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.528409817089803E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08571643208839       0.313271973211560       5.268749533018625E-002
  5.300321235144664E-002   8.14649378114971      -5.093429584138680E-002
 -3.653910549399526E-002 -4.177113427906388E-002   7.77364016020364     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66473299106644        1.29418466542956        4.16086611073933     
   3.87144711067488        1.13011798324415        4.01721730056137     
   7.60515791687924        5.38744794482780        4.00537600253273     
   7.20494591206331       0.856563540368807       0.203835608315886     
   3.49889060858766        5.40093484693115        4.05534096738617     
   3.09413999322359       0.860777328422890       0.221825606329334     
   7.42119458275807        4.97301153671598        7.76800208664825     
   3.34349391267830        4.75407875935923       0.162328364632986     
   1.44675291788289        2.92459756495317        5.88961334004467     
   5.38783190027973        3.09540768332556        5.97606594751890     
   1.30962720423799        6.92591338910836        5.94971640266824     
   5.37010725176094        7.17727560000282        5.88347317793707     
   1.47642165940365        2.89586227615114        2.11228511709380     
   5.61360412212675        3.13813420339664        2.19099594153180     
   1.37482910184150        7.02611290566360        2.06966399982793     
   5.41995834624538        7.01682383055107        1.91396327611498     
   1.69891358569223        2.37877848694589        4.08027351247855     
  0.880326706443584       0.637152355674120        6.38957369050475     
   7.58287675477354        3.59915539208096        5.67330095523289     
   5.06378778159101        3.52678647207008        4.13164148555198     
   5.75669309829605        1.22229955512263        5.66057691147963     
   3.32812360036047        2.71553006992338        6.31794521193232     
  0.969509809960551        7.11938275559139        3.98269205778505     
   1.67553348145929        5.03071363821812        5.58241437149943     
   7.24289377976338        6.86173671410308        6.22733749645342     
   5.53021074132283        6.68104528743028        3.96177039389957     
   5.07074631068606        4.97916707914777        6.39083041582690     
   3.50551855310501        7.56781490572347        5.58796649176934     
   1.19963282339881        3.18176468009006       0.137166940486913     
   1.13492657476588       0.797200726238809        1.76447580768437     
   7.58259746608747        3.41189304595499        2.61441200452871     
   5.98874517533749        2.93632202216001       0.125024365520030     
   5.90765684505914        1.34491521997952        2.49755135212628     
   3.34626366710331        2.79948209164015        1.82358482930992     
   1.86101469464264        6.70646979253775       0.122186307572854     
   1.62253604264108        5.12726556692126        2.31707403047855     
   7.33810481741953        6.86792832263821        1.69434987671443     
   5.05492825366696        7.63864632595878       1.716378675737974E-002
   5.18980099183671        5.04869413092506        1.68394156800289     
   3.49406180355398        7.56354894578868        2.31480437633184     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.004043309520     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.577330526204180       0.894415608921069      -0.221981114877771     
 -0.959186422572809       0.658828648719559      -0.116545657725885     
  2.821207410302446E-002 -0.529549718164011      -0.176862481379470     
  0.191357798919325       0.465051388756474       8.159554704936180E-002
 -3.648560516790395E-002 -0.607535611830715      -0.480496927843250     
 -0.567661579293155      -0.234476918471865      -0.649203431225559     
 -0.804343196561402      -0.374136089575808       0.541645955632194     
 -0.246376545440073       7.267773407806342E-002  0.127064984683487     
 -0.439609803314270      -4.694094759730433E-002  0.896633562719810     
  0.637626158930084       0.882870533050749       0.924386846387640     
  0.572530590045588       0.344840139276554       0.554327000832240     
 -7.045082323394253E-002 -0.324536715894061       0.843510113611754     
  -1.22699415854769       0.251545222595284       0.636230398083237     
 -0.724927299598867        1.57999731480020      -0.921921712465497     
  0.423829778649166      -0.260732226425698      -0.936447119108600     
 -0.513376262030194       0.854504034846914       0.310725539219897     
  0.265990229208284      -0.104176481673247      -0.601188740599956     
  0.182297871140848       0.131282781347967      -0.389122769369996     
  0.490573118741557      -0.301413260780999      -0.158627062101688     
 -0.226528428870754      -0.329798315808650      -0.916619159791753     
  0.201072695005875      -0.349734252476307      -0.319172278879265     
 -0.173893323694650      -0.449925474319849       3.672788736198163E-002
 -0.153810610552321       0.399770925118395       0.261063843209905     
  3.516311735629146E-002  0.493787304227782       0.364971976492638     
  0.328935969781080      -2.326553180470504E-002  4.950563466825228E-003
  0.522941712546429       0.634856766482797       5.806739964290438E-002
 -3.744415567422461E-002  0.271281167776862      -0.469418047975725     
 -0.200384186309856      -0.523191266655506      -0.275769160365986     
  9.693886951508944E-002  0.333427392028474      -0.214022117742254     
 -0.702239226730334      -0.495561724123647       4.042587276162238E-002
  0.952205069588517       0.382528951703410      -0.402733121543669     
 -0.104752273324125      -0.413768976610020       0.376429810446523     
 -0.405460339649244       -1.44472594993361       6.350431767761808E-002
  0.576780164059215      -0.419798858999441      -0.105187041925831     
 -0.392085152469379       5.841936665107647E-002 -0.416552721283733     
  0.433779084014870      -0.389569709468757       0.447740770427531     
 -0.238862403422551       0.383756794027357      -7.289173017874113E-002
  0.879709815917410      -1.527331289462576E-002  0.709708414586325     
 -1.422871641419766E-002 -0.833061247474012       0.428452689895706     
  0.831800130673598      -0.623763578552012       8.544532369022620E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.11740920913706       -3.74172423027976       -3.29557045638649     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.14846937894901        8.27134228345510       -3.65393709505579     
**************************************************
     Configuration num.    802
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.550247705439534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09015024306944       0.316044100743467       4.744945916034147E-002
  5.303968552068117E-002   8.14675697073170      -5.838641475896798E-002
 -3.651460806693185E-002 -4.174312906926029E-002   7.76842836915759     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66436525124319        1.29408991914219        4.15557408993457     
   3.88027385643710        1.12867359191629        4.01526105517600     
   7.60363044394918        5.38344975088032        3.99667867827024     
   7.20404250142488       0.857060621766032       0.196505342364133     
   3.50043840984395        5.39328612667403        4.05835097329537     
   3.09918278509388       0.865018157061840       0.214134270018074     
   7.42345722934458        4.98633676951097        7.74393154054042     
   3.35459239347965        4.75080716828730       0.133921741342751     
   1.45548501619570        2.92135249144142        5.86578967239842     
   5.40255899201254        3.08479311595082        5.96974142495513     
   1.33800800650290        6.92449700892585        5.92664093034799     
   5.39603334024849        7.17831004771802        5.87031724856038     
   1.47242008072318        2.87664798132232        2.11044513038489     
   5.60858866930407        3.13901657471680        2.18873329295050     
   1.38634382277356        7.03580613991993        2.06395867875030     
   5.43208154715582        7.02016728768872        1.91062381520969     
   1.72467834101692        2.38209448858900        4.09658591084637     
  0.901035684717260       0.648268409879851        6.37466257249186     
   7.60382942619627        3.60513958814011        5.64418564658989     
   5.07885872385700        3.53738042782128        4.14273387391067     
   5.79042017619365        1.23204200121066        5.63842227004245     
   3.33119123313727        2.71532780326135        6.29644461494309     
  0.978038094202050        7.13403155270864        3.96934742493898     
   1.71103533799175        5.03533799537450        5.57738688403334     
   7.27408022698617        6.87873932010385        6.19092096218158     
   5.51047048664026        6.72231571195601        3.96839703158689     
   5.09576846336558        5.01710387987442        6.37310776535141     
   3.49455343120002        7.55900881110729        5.58081563792728     
   1.19989128516362        3.19428131646143       0.121092850182534     
   1.13305730271615       0.821572381147784        1.75663067648216     
   7.60169787638685        3.41286895698591        2.60891309940724     
   6.01754549429268        2.94626470959444       0.153778886097668     
   5.91199931760946        1.32170062299651        2.48954654206384     
   3.34390692101943        2.79587886250750        1.80227101095900     
   1.82789967098287        6.70555611190330       0.145958456587133     
   1.58287189634387        5.11475018107947        2.29764297557329     
   7.34730495942767        6.87700091833547        1.65113646991380     
   5.04457089295224        7.63271184245839       5.451297841561608E-002
   5.20804986260954        5.02503744394523        1.64828613656809     
   3.48674711839084        7.54739392670198        2.31940524007931     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.950701361995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.781875156251656       0.894373704552860      -0.337700591670711     
  -1.00794767750184       0.469767604549232      -0.183801641249973     
  0.115064420851278      -0.420980701624267      -0.363312146662905     
  0.468402682658215       0.433134885446032       0.169409394401864     
 -2.297780133682405E-002 -0.486763005684490      -0.685524132915448     
 -0.727204397021969      -0.287630431831083      -0.562120407273952     
 -0.593919744748682      -0.404129035412835       0.732722082241033     
 -0.453434654177761       0.170476020909978       0.344705592335966     
 -0.542403494693385      -1.342518430513438E-003   1.38403371406002     
  0.644843127710083        1.31434216555255        1.12242406601286     
  0.418779938611128       0.680545684177191       0.775201174501693     
 -0.497795073471007      -0.267589739401231        1.09469840931787     
  -1.17794330574543       0.566044952194703       0.481084307973536     
 -0.469384249672793        1.28606128609952      -0.946361675664709     
  0.284907586470018      -0.435037157808181      -0.897325566255860     
 -0.655229249324131       0.732167168084621       0.388164800493354     
  0.243310269820940      -0.192277756982735       -1.03225212673901     
  0.115903338480035      -1.303875471789269E-002 -0.321825848801395     
  0.408820954850918      -0.285053830962176      -0.118128548397175     
 -0.209449589819667      -0.369831586167382       -1.16660436848235     
 -3.158504901487468E-002 -0.481670290996938      -5.467357011559078E-002
  5.624823602823698E-002 -0.449681792525752       0.132668806831549     
 -0.174164655077357       0.254201756525397       0.232083774712357     
 -6.817709768138615E-002  0.447230292507260       0.355088825755512     
  0.174006139911090      -2.111090912676165E-002  3.715025529244038E-002
  0.760688187667373       0.390154956089530      -0.248010421121526     
 -3.527924705537480E-002 -0.137624235510123      -0.460546194129672     
  9.891496575370121E-002 -0.481751657086857      -0.138657529954579     
  0.138447878688041       0.307151979284766      -0.304473883617283     
 -0.622390909939889      -0.661022585134692       5.912094373604847E-002
  0.773784092837593       0.287122481579730      -0.303052661103294     
 -0.254934472587736      -0.502475522045473      -7.171340127872487E-002
 -0.477994585206366       -1.06374947988016       8.714761187891400E-002
  0.606053044147195      -0.410754444151553      -1.183605445768876E-002
 -0.164447304994304       4.059012342466736E-002 -0.789735494406629     
  0.574680463101080      -0.287296535180123       0.621531351948556     
 -0.358182173778776       0.411131598764859       0.118008380717374     
   1.02460648567691       1.259369352802651E-002  5.775362535140329E-002
 -1.288605007970941E-002 -0.487741191935858       0.676130868142172     
  0.843987201848784      -0.545802754977234       8.687061996934400E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.83235701971564       -9.20617974478891      -0.470276702746741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.863042917557893        9.62807738940295       -3.68647415805537     
**************************************************
     Configuration num.    803
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.550247705439534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17913802709838       0.317018920891198       9.020542803487518E-002
  5.226839824640337E-002   8.10854211187157       5.387530729206985E-002
 -3.658157066450131E-002 -4.181968003068279E-002   7.78267456185247     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89857651565256        1.32994022233533        4.05341472498858     
   3.74279196372375        1.17619877771831        4.17862072151067     
   7.97343973264084        5.30529784910834        4.12804944028516     
   7.57267344386882       0.907795837364981       0.190882288285129     
   3.88371369199450        5.23600890688567        3.95782734994430     
   3.28345799676228       0.611758952139682       0.111290667815825     
   7.39916550384511        4.86073984366300       0.353333461712014     
   3.44987248405141        4.66920842734095       0.204914477167648     
   1.50230207698689        2.89741909024847        5.96354150487590     
   5.55012710717864        2.99477893007617        5.99093230062197     
   1.33353082669309        6.84991768739518        6.02970000002293     
   5.59319504957328        7.08531347764534        6.01888472778554     
   1.58886100888811        2.88458132138583        2.00852234673825     
   5.71805877714998        2.94237702221206        2.12200354032259     
   1.63290066943400        6.89595178952894        2.13912777665115     
   5.69363722195537        7.16910197410268        2.10075065731236     
   1.71637805936850        2.60782488532114        4.02142186240250     
  0.933750508360151       0.690042985816058        6.21431664237655     
   7.72672058755519        3.34092316695506        5.66940040065482     
   5.15907370135459        3.22323484497882        4.11093018491931     
   5.87306139899734        1.06661090165457        5.70526334397460     
   3.39351698977756        2.48477660686448        6.35066093287077     
   1.13223033445582        7.17493744062426        4.04762265332675     
   1.86645029807125        4.96403508982505        5.65837436402912     
   7.44855538789678        6.60146602371610        6.32788744934300     
   5.88953183213576        6.62288370920882        4.00861329625566     
   5.07958365610618        4.95486284836074        6.40865487840631     
   3.66749067526991        7.38257137355189        5.71616588234810     
   1.18892814165288        3.23953015479797       5.818284394435908E-002
   1.17956392036233       0.642391151148463        1.75352704700612     
   7.78871501885702        3.37688540559315        2.49928459728235     
   6.05198099277729        2.83765509230700       9.161203938975714E-002
   5.91013493371472        1.25172261210699        2.48970662913275     
   3.44857926672000        2.46514494080983        1.76242558873062     
   1.76981736127442        6.68371726253003       0.130401840577019     
   2.06794573589309        5.04424463570030        2.44342718672436     
   7.53602044981496        6.84316663796080        1.86530277075611     
   5.41590754746816        7.66461904651789       0.199491600471871     
   5.43876437997788        4.90478849736449        1.81433171513590     
   3.74913160446283        7.32105555831544        2.43693206125307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.713907986064     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.643920839210134       0.297454619076758       0.464594846847812     
  0.261448590264978      -0.500271044023251      -0.926438936445867     
 -0.245446688263446      -0.217225068859818       0.217246392988358     
 -0.895178413829247      -0.423248421215499      -0.130175183887164     
 -0.344146814995661       0.370100073596511        1.08802748590640     
  5.583441803883043E-002  0.327664385075606       0.127330910903634     
 -0.200284190182915        1.14105761710171       -1.21997481488134     
 -8.926630818164998E-002  0.138999504394649      -0.612162833199026     
 -0.604174324794831      -0.131772062476639      -0.488066785533050     
  0.552980926931720       0.127675364788756       0.445867856933941     
   1.04929267607991      -0.306953608716510      -0.602907464790125     
  2.128646556963411E-002 -0.292285888321545       3.195464018185579E-002
 -0.573415020607646      -0.587579400745445       0.880180947013695     
  -1.22572791698191        2.85098121030895      -5.428901961466966E-002
 -0.480056864468451       0.356965800272858      -0.293235317920090     
 -0.731031310018469      -0.272779183666156       0.574088252312309     
  0.562063827350304      -0.604440393884325      -0.274459014951076     
  0.646337153333885      -0.507841563861734      -0.109677880244421     
  0.231780443936778       0.642646012700447      -3.098881509335393E-002
 -8.113453565118280E-002  0.181469281312032      -0.436484712771598     
  0.254387601871944       0.346561559951627      -0.531961791587365     
 -0.275781057874647       0.108540253196020      -2.595749136284499E-002
 -1.405961009920747E-002 -0.432546221421004       0.201788566399455     
 -0.149456472009958       0.648547903940440      -3.099005418381169E-002
  0.154182188034678       0.261467681995635       6.257826991925483E-002
  0.150761158847483       0.138377281660601       0.557375212528807     
  0.339535935972146      -0.523412138671441      -0.346702312499154     
  0.260862807731955       0.151564805502192       6.744792680460750E-002
  0.525539193655224      -0.136908722335884        1.23499465780609     
 -1.489567401297096E-002  0.502911960431706       5.035772019548824E-002
  0.459574764619629       0.318443921831756      -0.544020717041998     
  0.103043353778515      -0.364251846390187       0.870507004292527     
  0.749054070691370       -2.95990819797801       0.309078102269337     
 -6.044495275300955E-002  0.699062824119373      -0.253918613292548     
  0.727675475374192      -0.314407669477991       0.545276713488351     
 -0.669149758957358      -0.351043826310751      -0.531769422436962     
  0.669421650414393      -8.437770492361192E-002 -0.228647803112533     
  0.283161988700324      -0.362535332854706       0.292115111355448     
 -0.817466328481519      -0.458514477526229      -0.136328261388214     
  9.908953354176932E-003  0.261646510881719      -0.200201904206485     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.8940616264252       -5.02255099756355       -14.3357776151625     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.36988011108502       -2.64445598941279       -6.91379239176879     
**************************************************
     Configuration num.    804
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.550247705439534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14326096883765       0.346938076664008       4.925740485267608E-002
  5.136293792256022E-002   8.07450670611131       0.200697298237527     
 -3.660215760473025E-002 -4.184321481177054E-002   7.78705440267083     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78389957982535        1.39966878041162        4.05560712351157     
   3.80312112980898        1.04557166374412        4.00732172306058     
   8.11141871845280        5.37695116878874        4.27666330322511     
   7.43751592443601       0.721357341878233        7.83809468260555     
   3.79458508422347        5.37341009866948        4.18282441981734     
   3.43870332336606       0.688796840943774       0.168828412130611     
   7.31888668654621        4.84593499363434       0.202662198998468     
   3.38284094403013        4.60656560954002       0.230923302500674     
   1.56821101208719        2.75256816701218        6.03990382329932     
   5.61003191603109        2.99725056461409        6.02549667578882     
   1.81303125110553        6.84560092156195        6.07147011971250     
   5.84129881375923        6.97709953166491        6.13039814316094     
   1.52050841176513        2.81406364433183        2.17422460753573     
   5.49459830917247        3.01567426000802        2.18458830375491     
   1.52765155506890        6.86183739084668        2.06080210048890     
   5.72227278623152        6.95952736797694        2.25299195903608     
   1.71387440166377        2.34912712838508        4.16181362414473     
   1.31343332095467       0.678751009166721        6.39654947027037     
   7.73722666375945        3.43174367357333        5.79453532857581     
   5.11212950013413        3.26662285908196        4.19996674106709     
   6.06418521368711        1.06414263841081        5.78027577237055     
   3.51347885696917        2.54812053867105        6.26363911776761     
   1.23715237624982        7.22527113006256        4.10231273924663     
   2.04555897076060        4.90601525633099        5.73378912727500     
   7.77499954522391        6.74304842388689        6.44727292316104     
   6.01125493045147        6.51176628936365        4.29326847653191     
   5.24043468114818        4.87288560133299        6.55429316341134     
   3.88268768273670        7.24083835916427        5.75789298945070     
   1.24736433367661        3.25040705736662       0.223356771690839     
   1.18997728073095       0.656149140252222        1.59279258363166     
   7.79912588970316        3.54655612820482        2.64052575800060     
   5.96102432624133        2.73690949403639       0.223733901383192     
   6.05931636821109        1.19892969800999        2.41710054217062     
   3.35773617320849        2.37764649026400        1.80329244757254     
   2.19055469328834        6.64658046110663       0.268240000724187     
   1.99276653661583        5.04809473422826        2.59450056440553     
   7.53245720436768        6.79422020917098        1.80967500693623     
   5.43792489380254        7.31923012585139       0.371423818559403     
   5.22605817336378        4.85151733480435        1.84062401435784     
   3.89027210917680        7.46256023464564        2.66169802853330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.780643799182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.195109416070529      -0.140569724098079      -5.177544467283093E-002
 -8.612436442312515E-002  0.962189464880046       0.727213329499591     
 -4.120328938894467E-002 -0.631336607330038      -0.718006760116946     
  0.300640782956169       0.621124027923286       0.750463092406616     
  0.587229434250688       -1.14863131035377      -0.473877491312561     
 -0.164623273921585       0.123401706968436      -0.347469488809292     
  0.211839600747596      -6.588797779726072E-002  0.864534585285502     
  0.380184750402913      -0.152501872244315      -5.365947779258128E-003
 -0.153430867237421       6.752854181306986E-002  0.572163678361575     
 -0.337632848504876      -0.194142314116448       0.953328944337651     
  -1.35594631327677        1.01633033202386       0.567438834577082     
  -1.27178189117893       0.197733951675537       0.579091517875153     
 -0.502597270873632       4.408112891219144E-002 -8.688323723801430E-002
   1.00551762852382      -0.304619561886031       6.293769148040529E-002
  7.759339012422918E-002  0.291740784311626        1.57346760230726     
 -0.263830338343864       0.571574840048485       0.220536613440604     
  0.387502259200601       6.245806657977416E-004  -1.21648915286511     
  0.148320162272135      -0.603734529333141      -0.559490420297307     
  0.374296090941512       0.114253676600576       3.291333514602254E-002
  0.138165069514889      -0.186505420811278       -1.29505502326271     
 -0.201101892757470       0.188288532856099      -0.567810798625709     
 -0.603389646243729      -0.344979336647473       0.823144735922727     
  0.249536181428710      -0.369037934700989       0.174418888098423     
 -0.314395697751200       0.562884684045768       0.175084173596930     
 -0.819732107903528      -0.182669012101296       0.126940131115686     
  0.378985236364852       0.272826451700658       -1.22481810028264     
  0.371773888086132      -0.229084962915426      -0.606373083735678     
 -0.145142956083723       0.273101428805222       0.210812271357937     
  0.273109735157335       0.147456460174437      -9.895056054283180E-002
 -0.177661670862637       3.476951702261748E-002  0.180550298138338     
  0.136335591036148      -0.123090556329394      -0.414554970409293     
  6.902447307854533E-002 -4.237110123313058E-002 -0.109971426869300     
 -0.319927423661592      -0.396432613860195       0.432590786830733     
  0.648551132423664       0.815616757934422       0.362914868141486     
  2.418780305363574E-002 -0.270644835400081      -0.303060694208882     
 -8.681640268308838E-002 -0.287509277495843      -0.461812237445331     
   1.07285583213038      -0.458057522124960       0.306341954686055     
  0.199240195418106       0.316153561430725      -0.923485316775389     
 -0.286420044831500       0.405065402386844       0.238707998981130     
 -0.148996429272313      -0.897418440845749      -0.470130161222749     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.33049904318174        9.68874669534162       0.854701779403045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.66078094799584       -12.0519590478280        2.98075005886351     
**************************************************
     Configuration num.    805
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.550247705439534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14024760022724       0.347625217947512       3.994022995767079E-002
  5.137667636775439E-002   8.07717925071435       0.201462876371464     
 -3.657937177480843E-002 -4.181716628243600E-002   7.78220675136225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78274476967134        1.40272397787475        4.03887263866383     
   3.81048561445320        1.03606214498565        3.98993641248373     
   8.11544466526057        5.37397411628700        4.25852399808080     
   7.43389671188112       0.713374444076546        7.82517869790990     
   3.78748244902381        5.37531475958344        4.17730164357936     
   3.44611409562318       0.696272014448106       0.168525259876213     
   7.31717951331613        4.85207774507083       0.189423635660107     
   3.38546601650698        4.60207624410983       0.219186961742334     
   1.57219547601955        2.74595935675665        6.03617429994674     
   5.60398031636781        3.01306005863443        6.01354482312022     
   1.83618279965959        6.86300506139739        6.05969700923952     
   5.84966704150670        6.98490996131151        6.12770450126751     
   1.50778815219683        2.81997407553053        2.17083226299235     
   5.49669018355320        3.02117902492056        2.16464694467906     
   1.52631597462764        6.87280249437700        2.07401492988141     
   5.70662741443528        6.94373402644932        2.24389115903040     
   1.70953481121582        2.35225195815646        4.15164553395903     
   1.32060263281903       0.679807704770942        6.40544383194738     
   7.73587754110245        3.41865195865771        5.79080267219530     
   5.12555710763000        3.28167024049559        4.17719109346093     
   6.05792855904196        1.05057125016655        5.79461648019069     
   3.51460367021417        2.54457851761973        6.28978918407322     
   1.25516495217373        7.24000559954017        4.11594731627292     
   2.04653413936130        4.90109201973569        5.75670658640103     
   7.80169318198213        6.73217237860724        6.45183528916413     
   6.02560572672717        6.49686870542712        4.29009907105351     
   5.23399047258867        4.87118592156459        6.56474311598088     
   3.89165841389047        7.24156772670829        5.74871073888360     
   1.26044139888747        3.24639074288934       0.250232060638775     
   1.16489319400987       0.670653691386052        1.57867258431271     
   7.79624507140028        3.56091106554807        2.63729017043547     
   5.95079396349726        2.75284863226138       0.210661847124005     
   6.03486315337085        1.14963383182581        2.39947465033714     
   3.35692248374400        2.34999386462841        1.82689154862359     
   2.18892455938075        6.62563435961351       0.278139692951282     
   2.03230002207128        5.05315914453327        2.58100135456215     
   7.56812088584353        6.80295841940851        1.79454711162867     
   5.42991189815302        7.32104673611989       0.394721883620511     
   5.22587455988284        4.83374775546088        1.85230244423878     
   3.89118133329778        7.47733792840008        2.66691463645469     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.628519372236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.517750788700093E-002 -0.165251444663391      -4.758045835732094E-002
 -5.533055743748205E-002   1.22076844963175       0.812295220695827     
  1.005223914111741E-002 -0.573853471599407      -0.558109345495882     
  0.320117325797745       0.654655447516037       0.822470140895120     
  0.679738007968487       -1.21892854193015      -0.433685722385402     
 -0.240465978192540       6.656376127066259E-002 -0.258043198607619     
  0.393112214318373      -8.312665148786165E-002  0.940690114527867     
  0.221996687317846      -0.129302727365196       0.199728354200291     
 -0.176049304639519       0.105872207877375       0.682417066357196     
 -0.289372834193311      -0.464770740526057       0.940566796320873     
  -1.50830680072755       0.782525527661963       0.901557453340844     
  -1.18685555368878       0.108548003891976       0.473678679547775     
 -0.105078193403454      -0.105097871329702      -1.261174017713216E-002
  0.989037791221759      -0.927976762971669       0.280356170940930     
  0.176840416624431       0.274489034520847        1.21476922923087     
  0.425022124447103       0.658553281897829       0.372864884918670     
  0.384140377120942       6.540762858859939E-003  -1.11622842550189     
  0.193889890425423      -0.586396828108563      -0.651280362640340     
  0.392430125876611       0.167825797096734      -1.741329594222180E-002
  0.118835626389703      -0.298725974418279      -0.993744923144731     
 -0.183412849916947       0.307654019434925      -0.760127022328314     
 -0.589266395112535      -0.291283899900406       0.575577312416901     
  0.233453668494822      -0.405356349962330       8.583429921131891E-002
 -0.258069578369021       0.616808982822695      -6.817710938196599E-002
  -1.11767005201890      -0.114908747209652       3.496913554030710E-003
  0.284702671750044       0.285744963934815       -1.21927604503293     
  0.459415017664974      -6.502494254136387E-002 -0.780471486507155     
 -0.121040259201128       0.239386825502961       0.267865090732932     
  0.128905144421439       0.195134111960316      -0.354375716536161     
 -6.144244309374730E-002 -0.168958312895654       0.383216256250508     
  2.743010799043519E-002 -0.168492450082697      -0.440762751556950     
  0.120862219183676      -0.136557699436553      -4.423270026766931E-002
 -0.182754524683396       0.185082024153882       0.489999849242372     
  0.542708659544510       0.916622785685093       0.260259635266733     
  7.827246431333676E-002  3.053524077156881E-002 -0.404398197688134     
 -0.297345393503624      -0.193332312125296      -0.299466280308156     
  0.428553885901204      -0.560832773877478       0.446742021294400     
  0.219573120007800       0.202864899630458       -1.22046598235253     
 -0.283262062627761       0.816010597349651       0.101266556806546     
 -0.246487939707122       -1.16749591725105      -0.567898200423527     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.85901125339620        9.47228718077223        3.57332750082285     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.62589957832278       -11.3103277395869        4.19401266562919     
**************************************************
     Configuration num.    806
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.550247705439534E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13788900138851       0.348871727264867       3.200915369965444E-002
  5.138640015679397E-002   8.07950103993703       0.202601994655638     
 -3.655255821064127E-002 -4.178651328822124E-002   7.77650220560435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78210055459033        1.40578515803692        4.02324271851387     
   3.81782097192971        1.02957805093795        3.97342294859812     
   8.12043211961022        5.36991974969212        4.24037695760802     
   7.43166569473149       0.706852303995572        7.81340663315827     
   3.78101145904106        5.37500735618599        4.17209180771616     
   3.45253069313354       0.704649990894816       0.167383059099766     
   7.31651662642089        4.85836009724740       0.178216925188550     
   3.38859956215106        4.59766728457771       0.208687966780491     
   1.57655037735902        2.73998311079522        6.03507156765433     
   5.59659594129515        3.02680654209970        6.00527830854128     
   1.85436953552576        6.88168077494381        6.05094186818926     
   5.85427236228465        6.99404931231387        6.12629911054328     
   1.49417868292599        2.82630473107381        2.16697744707646     
   5.50186224536183        3.02263269171502        2.14627183846950     
   1.52615366188299        6.88502153791512        2.09404337622662     
   5.69170176755640        6.92977370558284        2.23732055950238     
   1.71157929471730        2.35268339719656        4.12689216555216     
   1.32881804680061       0.672770808863062        6.40581565988033     
   7.74184564543001        3.40904100133189        5.78865605669936     
   5.13837294235442        3.29285963101224        4.13641662696293     
   6.04979934416913        1.03794365011118        5.79721567520833     
   3.50836287441311        2.53624102528485        6.32524156035464     
   1.27766583052699        7.24927014606486        4.13118565680969     
   2.04615424900159        4.90468899294127        5.77994132498454     
   7.81377315283334        6.72193566491369        6.45579320585432     
   6.04614057950451        6.48654527861627        4.26856449497382     
   5.23586765608935        4.86873269032377        6.56453786683977     
   3.89607787228645        7.24655971488387        5.74429287389136     
   1.27779576582021        3.24488099676856       0.272335362361460     
   1.13697178287171       0.683839956252316        1.56953853592523     
   7.79458137517278        3.57340448040108        2.63014173460885     
   5.94129909703446        2.76918131617777       0.198548895890454     
   6.00986234553126        1.10522209010256        2.38666518878243     
   3.36486227795013        2.33571752649459        1.85451942851287     
   2.19068546105817        6.60491346186219       0.282297144636077     
   2.06749831541917        5.05663823303731        2.56135377207006     
   7.61394160290186        6.80101140938536        1.78455846938049     
   5.42564297039682        7.32683667691456       0.399582648304980     
   5.22222392035659        4.83098490878052        1.86647744274755     
   3.88655883447907        7.47638667932237        2.66509771313927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.552360829533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.851748775158804E-002 -0.193696302537599      -5.921557881363482E-002
 -3.134189380707683E-002   1.36581674799943       0.819915029009452     
  2.057365685593318E-002 -0.504130384317614      -0.434897703932375     
  0.325711508467558       0.627922344271786       0.865173348692408     
  0.780830021580788       -1.25369657031960      -0.443208836603971     
 -0.299279677892681      -1.650641397059176E-002 -0.101134796197903     
  0.582661980514080      -6.993681214782360E-002   1.03634753292569     
  9.906840457329905E-002 -5.857678188583660E-002  0.455093909103322     
 -0.232609744497009       0.126217588959046       0.632153768980990     
 -0.223686384488756      -0.694644812981648       0.702340439559347     
  -1.61406115469813       0.513284062086357        1.19610415761030     
  -1.13034830388463      -1.138073089723506E-002  0.203561764593841     
  0.371281417992284      -0.250048144230849       5.516861387152961E-002
  0.868953210676318       -1.16330894320861       0.418686825153776     
  0.347854010262147       0.183657913488651       0.733104962892466     
  0.982455043412939       0.693510574058114       0.398770925068064     
  0.326477207913836       3.905267312818944E-002 -0.785809626465583     
  0.181351546412293      -0.512135873194805      -0.689669871697802     
  0.385724795885689       0.165797835041329      -7.668045430207235E-002
  0.109284121924253      -0.421165567373827      -0.401431021765021     
 -0.158359194050039       0.457889162742486      -0.866346157869125     
 -0.496363936432271      -0.190160828182586       0.245743636589218     
  0.186564927826639      -0.398666590650315       3.893305805209017E-002
 -0.193092000891615       0.611169661282682      -0.321503587315958     
  -1.27615025543435      -2.619316407622156E-002 -0.109289627735960     
  0.105160549505432       0.341929817207754      -0.976018819467748     
  0.486814369994682       8.407825553649760E-002 -0.933628642529167     
 -3.686899586654095E-002  0.179656863508091       0.265814453349893     
 -4.229372058331160E-002  0.219811172560681      -0.586630217832918     
  6.515654174177732E-002 -0.319198763598037       0.559129197480713     
 -0.106461272033699      -0.216827776819674      -0.450601418832236     
  0.176275035237525      -0.247813139337231       1.250270062412070E-002
 -5.290014300834622E-003  0.593140923610446       0.499470406675609     
  0.363672386713339       0.908962109797021       6.305722295416190E-002
  6.985752456037687E-002  0.358303845905214      -0.434593363898666     
 -0.484066931417019      -9.916306750211693E-002 -0.101731677658743     
 -0.200926133981953      -0.583621616274225       0.513868112481986     
  0.284038961798654       9.849547194735626E-002  -1.25980066548978     
 -0.228626878869616       0.951951422055883      -7.086331378586032E-002
 -0.333456095998408       -1.26875610682453      -0.589209325231229     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.19837931798695        9.18372351920998        4.67468977612535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.73938736891452       -11.1939072802741        4.89427177982114     
**************************************************
     Configuration num.    807
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.580940067108651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15337604500833       0.524082667981123      -5.104710728385405E-002
  5.274636549347766E-002   8.20813454968239       8.969119731472540E-002
 -3.642318019742304E-002 -4.163860965757127E-002   7.74897722638340     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98423915199102        1.50216437213012        3.93289217366189     
   3.89550916938732        1.22784414565462        3.96765889395190     
   8.11333040351042        5.50534859694247        3.91461775836030     
   7.57688166426041       0.900569813923627       0.139406644728403     
   3.92633953638292        5.25424056287492        3.99462436450648     
   3.55535206860591       0.742251267823124       0.100623021957180     
   7.44920634878917        5.13094716065318       0.103544218832741     
   3.43512269977339        4.81616007599674       5.858805197159451E-002
   1.55827322820695        2.94372190581914        5.82135533108958     
   5.65453285196246        3.12737689227946        5.85343057987119     
   1.48763897513622        6.94381960455409        5.98849906335770     
   5.69340370377893        7.20425812117276        5.92725464196520     
   1.68993221521068        2.84746774053532        1.97131979021728     
   5.76017517114540        3.16085156015134        1.89836712670459     
   1.70486990291402        7.07119077165673        2.13828174383648     
   5.71947493068493        7.30767430119463        2.08033156311769     
   1.87449030274698        2.64763608251491        3.92744295078415     
  0.998703856041848       0.646274026945491        6.11827358436135     
   7.84693200153490        3.64524234822251        5.47629878250433     
   5.32917934368305        3.25046739883042        3.96377575855062     
   5.97563010899153        1.28708595743132        5.46408463936511     
   3.41171083266107        2.50177569226892        6.21123809403294     
  0.967822639516616        7.16919724856851        4.06312613359096     
   1.93166096730511        5.08840255616057        5.61531005277811     
   7.48077078904510        6.83216098941455        6.23149907237400     
   5.99971675865462        6.58457269171233        4.10936636343736     
   5.29368493433966        4.90116897746079        6.29555677844495     
   3.84383291761179        7.52186597704234        5.67616287282978     
   1.33593612465506        3.28497940992402       7.561599509054695E-002
   1.42925465141282       0.739825864307075        1.67559746906694     
   7.94163653370252        3.62872070962950        2.30162200399191     
   6.16940588469771        2.83926386578981       5.090886654754803E-002
   6.14908734250835        1.21148812201679        2.25872964702558     
   3.61293474474966        2.61896391677509        1.71668525263286     
   2.06011633374161        6.73227979894806       0.151460236209799     
   2.20575290276536        5.24227574986389        2.42803871238791     
   7.58806177198918        7.07698387851786        1.60784099898222     
   5.49132399353071        7.50111591865987       0.165485879558428     
   5.45509747595449        5.03578919355500        1.79104877324746     
   3.80790334961009        7.63898498216350        2.43151080480248     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.754550349309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25384573014064        1.15952853780429       0.205532644355174     
  0.473240133200488       8.663558604113773E-002  0.245587262488304     
 -0.623020457785994      -0.418303663767867      -7.121682183661073E-003
 -5.968804586628575E-002  0.176527589488447      -0.812632176164632     
  0.508555843680157       0.222469613234460       0.126431652267154     
 -0.798524779647857       6.605473651599059E-002 -0.498023193736237     
 -0.208579562543093      -0.175635441481375      -0.312827289592691     
  0.184437002487198      -0.261248534017763       0.339788526626949     
  0.314930994305448      -0.694431377662506        1.29386898263107     
  0.831220302489521       -1.14379972018202       0.453208562338485     
  0.328857839817435       0.531470025331638      -7.889148476704452E-002
 -0.193511127585825      -1.462503925642797E-002  4.531267704392401E-002
 -0.551580666596560       0.163746811234344       8.097434996823119E-002
 -0.142551756709476      -0.900863956289989        1.81771077863616     
  0.457766566521931      -0.392688266077761      -0.345821573403833     
  0.296768606127171      -0.696477469987931       0.738385321903639     
  0.365143549115168      -0.383679134155863      -0.113372958019861     
  0.464321353411000      -0.588012040910069       0.341683327467034     
 -0.167331861029274       0.330512961092567       4.515321023567710E-002
 -0.572814325681138       0.831254828617832      -0.833082054344267     
  0.337912555915642       -1.04373388176823       0.345238507601423     
  0.288015519160893       0.431057196017107      -2.470508839485649E-002
  0.973410896834660      -5.334457040237403E-002 -0.382109667369787     
  0.441478084724751       3.657063623558644E-003  4.978323461546263E-002
   1.59133740862530       0.254706413959170       0.439700583910010     
 -0.568465908680137       0.760114617466497       -1.33909787543560     
 -0.685547187854247       0.822331603931499       0.169922464916767     
 -0.726478451344428       1.269765439959595E-002 -0.343071877727656     
  0.354182961671397       0.383684927968058       6.537325835683311E-002
 -0.694446669412332      -0.328010117173699       0.197305870388792     
  2.366410985878232E-002  0.177489593012881      -0.332153009594059     
 -0.122705245401021       0.228396304765595      -0.416775941733910     
 -0.176261961591814       0.140060934343040      -0.103868036529753     
 -0.199053532053583       0.282822124031604      -0.354431542257869     
 -0.151945991951716       0.539774790428080      -8.732029680524110E-002
 -0.638152115049111      -0.392428144171212      -0.286380612257076     
  0.649785436459755      -0.333954482657467       0.734838090487309     
 -0.436633405901573       0.581465633517643      -0.405105393544472     
 -0.504616208682808       7.497287789818588E-002 -0.668977666944218     
  0.566969357584932      -0.414008571201564       2.202686375712424E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.27189386665654       -7.72169182102401       -7.93084517864780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1550002770887       -5.28598261828384        14.7578712789060     
**************************************************
     Configuration num.    808
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.580940067108651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15482528489009       0.533099587528307      -5.114667690281105E-002
  5.283645206959477E-002   8.21330791068365       7.756446599395975E-002
 -3.643189096684823E-002 -4.164856772070045E-002   7.75083042957765     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99210687808619        1.50959050381489        3.93553444119555     
   3.89458601139955        1.23828615754092        3.97731133878863     
   8.09987418090164        5.51992971675841        3.90247863335718     
   7.58740528092244       0.907880117385153       0.145315968356814     
   3.93726255077708        5.25343566756041        3.99190956939594     
   3.54990427618277       0.739320864348150       9.031118832173696E-002
   7.45377628396880        5.14680447726421       9.210301466252159E-002
   3.43213336575167        4.82927706662619       5.042103640077517E-002
   1.57087502216363        2.95028446987772        5.81266809723421     
   5.66195823505617        3.15497421490488        5.86155587408008     
   1.49451015215353        6.93513082293700        5.97306732811986     
   5.69005524880034        7.20101469569772        5.92871750078567     
   1.68820339302696        2.84438002001906        1.96821825552333     
   5.75911189200577        3.17503573741646        1.90677707779817     
   1.70348598578578        7.08691388888698        2.11048765319325     
   5.72160285065582        7.31893203232094        2.07061028851559     
   1.87827974881252        2.63749827564145        3.91482284667378     
   1.01469985761029       0.617532558880764        6.10727664295795     
   7.86403154503921        3.64989046759145        5.47410686913064     
   5.36766275698633        3.23978069388500        3.96174310153038     
   5.99477322643696        1.26706669099499        5.47304593230933     
   3.44047208629201        2.49860880487217        6.21207657211010     
  0.964541805455607        7.16487878728604        4.05389443794432     
   1.92199645962089        5.07106758049254        5.57378329741732     
   7.47940001942446        6.83707732900459        6.23052584758255     
   6.00410215657118        6.56470472930729        4.09401656367168     
   5.32219639217780        4.91275921938332        6.28039312480791     
   3.87369702803110        7.52361775732773        5.66313352542406     
   1.34990150446461        3.27773580908649       7.637066679606493E-002
   1.42086502705869       0.725606993405488        1.63533292207044     
   7.96181601124254        3.65812208469670        2.28329633780853     
   6.17939426026943        2.85135308143993       1.661158182676268E-002
   6.16201878307546        1.21964062150796        2.24834337423195     
   3.61956262892113        2.63114670780589        1.71858472625332     
   2.04430670720194        6.74182074435607       0.133293204443067     
   2.20613977781069        5.26229210923544        2.40690159779926     
   7.59264602585473        7.10907944871440        1.60046575625855     
   5.49449388427855        7.51699087744219       0.201706416705957     
   5.43402668308499        5.01660085860457        1.78580676034997     
   3.83452378086704        7.63440861459204        2.41471897232183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.636652244095     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.39272984832547        1.10354459007516       0.249923695594834     
  0.710206485835144      -3.075638366525819E-003  0.123078940509848     
 -0.433500461791003      -0.460815066358564      -5.469745301864918E-002
 -0.246117878813032       0.231334647824419      -0.976832173453411     
  0.378274789089758       0.231211753982078      -0.155038098511072     
 -0.702244536057627       0.179316154238225      -0.347283840548929     
 -0.111428031055182      -0.282696166323732      -0.186234087651431     
  0.183204431845294      -0.366703681582980       0.502185206069696     
  0.315571384546448      -0.723456391313412        1.30695689025660     
   1.03944096166428       -2.08053496893028       0.209225495294946     
  0.140030436280868       0.536354378593259      -0.210912251178939     
  0.278261462953048       8.762994956546966E-002 -7.948874486899529E-003
 -0.328692992469892       0.239690759070090      -4.041595032899621E-002
  2.103945667694270E-002  -1.33448066264860        1.36242473263611     
  0.483349607726314      -0.754674781649446      -0.107298547613078     
  0.454176605473198      -0.677697193759407        1.04151388020195     
  0.384935891848534      -0.425152056665706      -1.190914787396620E-002
  0.515070037660568      -0.402625920692804       0.364527759787563     
 -0.153164637476639       0.320498354101565       3.875163267608427E-002
 -0.699533461177935       0.927031413725063      -0.735052949529675     
  0.217703505087010      -0.694161030180538       0.333548330651499     
  7.035433721761589E-002  0.529894810084807      -0.134651091143427     
   1.01081883860089       2.861532899171379E-002 -0.407488422038529     
  0.582598741379052       0.150138174578677       0.276792611808702     
   1.57157547740022       0.239546586166577       0.426901633032150     
 -0.679267620440659       0.879882630502706       -1.19915515520029     
 -0.901228983446710        1.18706023140444       0.310138275736532     
  -1.12814928112899      -1.394601434996992E-002 -0.296004572694908     
  0.351962056096935       0.466771274181864      -9.384217748200510E-002
 -0.547834009611165      -4.530535219080023E-002  0.371166816558021     
 -0.189611827405015       0.114956443017914      -0.279755353087054     
 -0.151751537969099       0.332359245265555       0.113753700906864     
 -0.162056658647404       0.274096540391266      -3.413306919303052E-002
 -0.257731521021188       0.180624993559573      -0.352356196217785     
 -4.765645116994125E-003  0.371398867114560      -0.207403272509192     
 -0.507454382350881      -0.419471174065889      -0.245777641488114     
  0.702764480704106      -0.544253908656233       0.726965961107437     
 -0.544181356395199       0.469588407032803       -1.10234904977936     
 -0.464795564878161       0.415289274699730      -0.709201076652069     
  0.178493231708168      -0.245004135463860       0.153791154777913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.69949365155535       -5.85005791252930       -8.17907674901058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.3522357976677       -4.67095232149704        14.5556372021999     
**************************************************
     Configuration num.    809
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.580940067108651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15688482940747       0.539260679581338      -4.940134224363131E-002
  5.292110484654633E-002   8.21774301160644       6.557748620168695E-002
 -3.644196276560078E-002 -4.166008169873351E-002   7.75297318972981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99876246796782        1.51579566967752        3.94051763055859     
   3.89507741154026        1.24729166921040        3.98843991978176     
   8.08747220364976        5.52988540924744        3.89295799714544     
   7.59705286832653       0.912876992486906       0.151966496171113     
   3.94895215647753        5.25136463555258        3.99014407666949     
   3.54355898541959       0.735534434137537       8.106251470036901E-002
   7.45863112268616        5.15863790529963       8.159794665068237E-002
   3.42919864915723        4.84016711263482       4.397931609004140E-002
   1.58465437823882        2.95130441957035        5.81014552342520     
   5.67361870426857        3.17150613470411        5.87252139242670     
   1.49994878587399        6.92901738731082        5.95726219082759     
   5.68900445940320        7.19623875356842        5.93140695967781     
   1.68610239384268        2.84090932721683        1.96657810745351     
   5.75992954191384        3.18134481688146        1.92370289279414     
   1.70378953216896        7.09715275116316        2.08228110452270     
   5.72450758143927        7.32513190472273        2.06840427662303     
   1.88698419632722        2.62018689404189        3.90082696971778     
   1.03502400040489       0.583882713419297        6.10507010324721     
   7.87948462716187        3.65297221990263        5.47156600612588     
   5.39758889636037        3.24094975126763        3.95049625407163     
   6.01699713190661        1.23030993538250        5.48992920288339     
   3.47705291511221        2.50399854446978        6.21285490829562     
  0.974242050594273        7.15880992212903        4.03728557710258     
   1.92264848065532        5.05143480582996        5.53680348765941     
   7.50420054975368        6.84221745355604        6.23809400422305     
   5.99813243484598        6.55647381510086        4.05972319845890     
   5.33920638607911        4.94468605616844        6.27074971745939     
   3.88532733112536        7.52555123295633        5.64602750978073     
   1.36821997971635        3.27869434132401       7.677465985900687E-002
   1.40434937119832       0.709936818881044        1.59927178644227     
   7.97700514249997        3.68595539329990        2.26256385087008     
   6.18796969575667        2.86715784883875      -1.441859231143213E-002
   6.17408113922430        1.22895271672574        2.23637505921971     
   3.62044517574594        2.64872373949485        1.71651380797061     
   2.02880210890175        6.75645274270313       0.110226017430678     
   2.19823485731156        5.27347898403835        2.38341985156155     
   7.60663728613594        7.13105934769229        1.60453175586783     
   5.48689362521043        7.53837894415707       0.217984036294687     
   5.40766534608361        4.99749208804796        1.77058424246029     
   3.86491290517906        7.62492571748730        2.40081637875779     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.707516478382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.41445566634182       0.926776302224688       0.271805480904982     
  0.878707117633843      -0.138663945842147      -6.397704899904228E-003
 -0.216673318880356      -0.411515391998878      -0.101793198023708     
 -0.429629750811032       0.197818835861546       -1.11639300014861     
  0.152564856382922       0.281141028714163      -0.415598269759166     
 -0.638544936037401       0.262410019147776      -0.230289045950932     
 -3.030823111456723E-002 -0.345383841033416      -2.562239397824055E-002
  0.184000463991016      -0.421610527458489       0.660777082574554     
  0.336966327359152      -0.677815209465955        1.22794863981828     
   1.03124690158677       -2.33665315605006      -5.563843092479423E-002
  7.521815533220025E-002  0.373778812865332      -0.350725986406945     
  0.695786779013056       0.158375317019082      -0.110840628893642     
 -0.120354898498368       0.341700657765068      -0.203961494365685     
  0.110192121631381       -1.52901127043329       0.829664230695445     
  0.445413862856374       -1.10054784546452       8.989495751712605E-002
  0.674418717523096      -0.657771147845660        1.08686889972140     
  0.322722506414282      -0.459188229539334       0.180816212828210     
  0.495855186655973      -6.599445987698378E-002  0.313851868897167     
 -0.127723227325685       0.253175372830913       4.744843329109961E-002
 -0.700464483495380       0.842812977959172      -0.368121077848041     
  0.109715463106439      -0.280368646513073       0.232256914605653     
 -0.160425763628959       0.559334110848156      -0.244448523502761     
  0.951803411453111       0.169835482150154      -0.367551876400660     
  0.637991804020653       0.306601795794134       0.435088245286618     
   1.10511321177270       0.273521842726532       0.259027389164236     
 -0.622282769025179       0.956814580566340      -0.873535751689338     
 -0.890474532951687        1.00930843427686       0.270263939785518     
  -1.18311548110439      -3.704618288669317E-002 -0.231543599357620     
  0.308898628008810       0.469477946351656      -0.254424582113864     
 -0.352841824300726       0.263243158570679       0.537823032306203     
 -0.368707810957094       3.738900071088763E-002 -0.168419423091056     
 -0.129598325730832       0.361459488021225       0.555869691585493     
 -0.137164346354598       0.360152040040444       8.146359384979859E-002
 -0.262143878651061       1.507054230056807E-002 -0.321367407881420     
  0.166118358275891       0.192177852838875      -0.199870940316152     
 -0.358395886193299      -0.424709280824694      -0.191109202310871     
  0.587077401681787      -0.675847986384701       0.638693784586351     
 -0.465254514772000       0.340574882506135       -1.43277394185197     
 -0.395006843107694       0.674424708975613      -0.684966024248303     
 -0.281140991892394      -4.986047769423479E-002  0.260991702693498     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.88091508981394       -7.72520275473712       -10.2291774650784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4211484348963       -4.12453710612824        13.0512182237771     
**************************************************
     Configuration num.    810
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.580940067108651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08595846414630       0.263083625326826       1.273257890857693E-003
  5.229969184431880E-002   8.15383829360960       0.110051341072621     
 -3.625342032217922E-002 -4.144454189003229E-002   7.71286106605707     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.89391648298955        1.07287308697622        3.86780070199463     
   3.95871846389260        1.02736352683587        3.97240980463406     
   7.96142075975415        5.07037381195041        3.88453375709454     
   7.57707216770433       0.750845894378657       8.552365365047208E-002
   3.92603613880519        5.10448608129901        3.93006728344665     
   3.50703064796504       0.446212790669972        7.69764669531131     
   7.59122245514002        4.94542088550530       0.131839337743367     
   3.53537966621653        4.52849415775064        7.69535781422153     
   1.67785629191304        2.76857892274747        5.84859736203631     
   5.70596625029811        2.89135934535386        6.01157283698605     
   1.70602626527697        6.80234768448703        5.92662213160405     
   5.80603698276077        6.99887034200225        5.89358125931583     
   1.64419350975896        2.63921381947866        1.99779696339385     
   5.63959913632548        2.89098748827341        1.90904877248812     
   1.77619189047050        6.72784684073011        2.08302611728549     
   5.75894913153710        7.04260058612100        2.04140713968996     
   1.90039425293397        2.36411644595663        3.96109858665742     
   1.41594617329590       0.567472508036763        6.19420127444297     
   7.95475103421462        3.30007753016331        5.49035169160741     
   5.31581032642539        3.20050381616197        3.92559079963875     
   6.13311137781755       0.999606637534791        5.53923638133399     
   3.53740068596116        2.41022447303902        6.12221039356939     
   1.19488772504074        6.97137179654544        4.01278586188128     
   2.08532268834330        4.91623417078539        5.62960491863455     
   7.69933890813205        6.59313026770024        6.35171748426332     
   6.08370988236515        6.77057731862683        3.97971189587424     
   5.35007068022886        4.88124278635642        6.20761671283768     
   3.96977990469028        7.28358124560322        5.61173078189001     
   1.47963264546268        3.13007215884432       0.104491153043481     
   1.27566140585342       0.463223251698488        1.74305119213115     
   7.89155916162633        3.25550984268888        2.27623035830877     
   6.27443507520033        2.73923677484041        7.73813343866444     
   5.91555119597001       0.992968203811169        2.24348017755250     
   3.53713606188439        2.47609250311154        1.57654770060529     
   2.24617271357256        6.41662591454133        7.77410336221154     
   2.04397622460296        4.86596001046768        2.26535405002255     
   7.72579658212499        6.68551901657539        1.72728008180532     
   5.57341569625127        7.40431061074463       0.198862360249017     
   5.48235404125074        4.79640296879462        1.63029699970326     
   3.81981200681045        7.20915333994203        2.48512886424855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.916742737107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.132141307096187       0.301389613116357       0.256451507943866     
 -0.108321498166865      -1.661711614031173E-002 -0.466514079776560     
  0.192392423380763       0.287076275140339       0.358300051891023     
  0.859810166544290      -0.353274245791282      -0.250170082514420     
 -0.166487987169953       0.213795973770555       0.155257426627104     
  -1.13581073859685       0.742736811835087       0.493586297532523     
  0.273845008161637       -1.06860005852224       0.142471275812403     
 -0.423433668747939      -0.361592979321682       0.952033156577362     
 -8.621645748111145E-002 -0.455929368287990       0.388855713847603     
  4.101838911304895E-002  0.600526735664453       -3.06493934262416     
 -9.624930716580561E-002 -0.310557379237017      -0.161128743653163     
  0.521876296110796      -0.428224742277322       0.547908511573785     
  0.943713287153174       0.691744651062420      -0.648344070875554     
  0.384980324558923       0.362965415072330       0.766737605779752     
 -0.458213269072900       0.713709277937450      -0.328386372669251     
  0.314254379197861      -0.717974060420150        1.18824173902490     
  0.365290061226100      -0.397679678041925      -0.847371764188863     
 -0.465375968944631      -0.608934535576570      -8.720943284885601E-003
  -1.11435691287352       0.177550021056824       3.227227357446372E-003
  5.822968336339045E-002 -0.300677450169685       0.284976555969963     
 -0.281380852166880       0.191052826634092       0.500308071001176     
   1.13094291413910      -0.110391861574410       0.335740692218839     
  0.278260390125132      -4.120831813514739E-002  0.299222951848811     
  0.203558518128284      -0.135983474734455      -0.774017894891496     
 -0.434058228430964        1.02017146369455      -0.832780479814342     
  0.256302800363981      -0.677804982366430      -0.433257820587437     
  0.436329677112280      -0.826771383242608      -0.341426803490191     
 -0.702378799887762       0.234210938423072      -0.120292409184449     
 -0.615151842214821       4.741012290335806E-002 -0.456950467369288     
  0.185213013778114       0.402787154341872      -0.416100786015261     
 -0.570187930704371      -0.264288586959153       0.382585938565650     
 -0.264439581506074      -0.633886682009071        1.13543628004439     
  0.500175961401657       0.338776879464813       6.432222099540320E-003
  0.652040464596559      -0.491672157795194       0.366209878345032     
 -0.394522484061641        1.23996793288688       0.599034052676259     
  0.104561715013554       4.743306407009092E-003  0.759891669659915     
 -0.542358870885169       0.293511741401446       0.158993090416012     
  2.188360239499090E-002  0.133818313246735      -0.965064220142078     
 -0.311536882768629       0.178423680818920       0.440994461406154     
  0.265827905825423       6.728044424021971E-002 -0.367350601994148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.48117874239003       -11.2151035342851        16.3632004067363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.83374331862699       -9.20197511166903        4.60825557557664     
**************************************************
     Configuration num.    811
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.580940067108651E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08175038198548       0.259404215688143       3.315114663670161E-003
  5.227718249752898E-002   8.14939865739370       0.108712477462624     
 -3.622884565145168E-002 -4.141644837606039E-002   7.70763284153721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88931971422303        1.06436214047168        3.87519477757506     
   3.95123362988104        1.02474928102761        3.97799930822046     
   7.96211857128689        5.05054544073144        3.87109158692801     
   7.58926201580936       0.750488480003614       8.722872374773953E-002
   3.92648469281226        5.09226100062190        3.92458521490944     
   3.51131974613746       0.449118133112930        7.69476444759827     
   7.58605075697134        4.94147825110625       0.133031335400751     
   3.53274276172576        4.52167477409813        7.68905038422500     
   1.65645365094847        2.77644828167566        5.84370225198017     
   5.70621380101186        2.89900159117975        6.01657053461719     
   1.68181152431779        6.79727509129168        5.93443812165674     
   5.79649040736682        6.98282817578809        5.89656240290092     
   1.64716392640624        2.63674699697036        2.02260644168317     
   5.63205576404548        2.88611476157283        1.91332676408619     
   1.78174057944599        6.73187405932083        2.07690908242643     
   5.75964317754279        7.05562568225111        2.04379666125950     
   1.90950526299465        2.33883334036923        3.95471872792181     
   1.41632646516339       0.541237359784093        6.16918483795562     
   7.94800045330982        3.29978899751841        5.47439308989279     
   5.31563435753952        3.21025555582494        3.90488164569158     
   6.12953702788128        1.01829949373598        5.52037411131216     
   3.54354703010994        2.41656141188703        6.10815633560998     
   1.15913868249100        6.94925324136385        4.00913593271763     
   2.06141823534012        4.95097367191159        5.59801976172014     
   7.66933871826997        6.59192685969557        6.35066622054835     
   6.06805159881837        6.76180475696642        3.94548861525075     
   5.36771397635317        4.85796555259176        6.19625325081005     
   3.95638137605918        7.27732926784726        5.61308276237862     
   1.48084282643172        3.12755269246712       0.118594740417559     
   1.28931622031629       0.472056752631208        1.74338705931203     
   7.85505478143251        3.25327900524972        2.26827123969444     
   6.26842412779237        2.72479912367492        7.71012042047145     
   5.92657396479517       0.997571931012671        2.23205716436885     
   3.55508483353054        2.47605668896453        1.57170487267363     
   2.20771543706617        6.41335080379356        7.76236529050686     
   2.05930255787032        4.85033760971047        2.29778216368285     
   7.70284772014023        6.67576329523887        1.73517412070658     
   5.56151173869389        7.37951521858201       0.156466759938102     
   5.49075146521238        4.81065567539419        1.63743714898052     
   3.82550021701449        7.19267140793592        2.46199705784886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.946685002738     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.038325315310627E-002  0.175739741625132       0.205488243535074     
  9.953845816920139E-002 -0.112774775257437      -0.433969409167489     
 -9.713320365188822E-004  0.580098512581360       0.327504363060462     
  0.675623263793892      -0.397316861017221      -0.288728017357039     
 -0.100985891137128       0.364237533032052       0.101650949590472     
  -1.09384542659378       0.648390483349742       0.386255476676818     
  0.195433578761974       -1.00093789052171       0.219916798268662     
 -0.380770912271996      -0.185640891460390       0.935574089616864     
  0.501153493445060      -0.553422494023662       0.423126097475773     
 -0.111503946817923       0.429022366176695       -3.69124193844403     
 -6.115687692652517E-002 -0.312213029751654      -0.597597412536530     
  0.434645824681471      -0.324376453305380       0.151627638177346     
  0.758340036049917       0.783251807183918       -1.03945259169283     
  0.539340356407047       0.602150574785064       0.574545282632115     
 -0.526916511354377       0.412037648840880      -8.623952858995927E-002
  0.231467445943351      -0.908322027156980       0.703068157381812     
  0.196587931991598      -0.254896290931115      -0.652794788613589     
 -0.540336420977735      -0.182271382686166       0.154972910124939     
  -1.14093194370543       9.134252381998581E-002  0.103327775763515     
  3.099988937823292E-002 -0.416289811034749       0.440626170510470     
 -0.280764779220435       6.909080164297675E-002  0.529928407327353     
  0.782157173389304      -2.012350100192813E-002  0.374890520263075     
  0.386041320313970       0.143287518613518       0.209813828832696     
  0.304034776235004      -0.697313633653973      -0.545994309922922     
 -0.232932417503101        1.01605498294379      -0.816561654630193     
  0.249695827907453      -0.616505087321829       0.160770517756354     
  0.253724154623008      -0.678096944433307      -0.195821165857877     
 -0.612302197219467       0.236210108099265      -0.157102961362492     
 -0.599066587176293       3.232128353681523E-002 -0.554560428150230     
  0.177179365054217       0.331507452363567      -0.438725500070888     
 -5.758144581550521E-002 -0.393822087802137       0.372052654943098     
 -0.116132188081775      -0.602446924513742        1.77826538652125     
  0.416046260867630       0.204790482054471      -8.948606875544518E-003
  0.436429991531390      -0.462560402306180       0.393678305121274     
 -0.235780813905690        1.01810132486937       0.843728363448632     
 -1.679236040781452E-002  0.200441937592903       0.499184616690324     
 -0.319186718656592       0.385485653184641       1.238579909607048E-003
  5.146805099914184E-002  0.250095923412977      -0.306210248257978     
 -0.430696673834774      -9.813351400563541E-002  0.265573058018958     
  0.142531816831709       0.231916202876472      -0.321088565827997     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.69252976269398       -7.00111690627062        20.2968254186404     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.15005458284519       -8.94899119511163        5.72994329351333     
**************************************************
     Configuration num.    812
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.625101667984652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07732338385668       0.255440397897598       6.551362098784076E-003
  5.225161984102723E-002   8.14418384193460       0.106951888031323     
 -3.620431455674288E-002 -4.138840467775209E-002   7.70241388775037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.88517962002137        1.05572248553473        3.88406867318722     
   3.94366948765966        1.02168465931879        3.98331038404816     
   7.96198838490912        5.03069567139793        3.85890129414719     
   7.60281400391491       0.748882205559406       8.868535930956985E-002
   3.92682152778660        5.08036739717561        3.91933036725248     
   3.51387751556550       0.453017532072260        7.69275631575445     
   7.58050160760671        4.93457554889197       0.136275447600645     
   3.52968042777694        4.51497567302540        7.68420190664068     
   1.63821243488635        2.78152742982649        5.84104141274511     
   5.70616471803815        2.90633201384936        6.00576815427138     
   1.65758154174557        6.78893524466028        5.94060240830360     
   5.78925171642718        6.96476082933450        5.90009009506200     
   1.65349343712054        2.63739779036928        2.04159866320214     
   5.62648610259648        2.88219686157562        1.91929327035688     
   1.78543056839348        6.73764797853769        2.07180989049194     
   5.76280326515355        7.06592752842444        2.05059424610266     
   1.92454917136110        2.30711625266702        3.93882094326569     
   1.40978746447232       0.513483656213457        6.14485089379424     
   7.92494539791035        3.30218921471737        5.46281082544904     
   5.31751847194911        3.21623965522096        3.89348706387998     
   6.12082107718699        1.03764460855540        5.50914975823234     
   3.56065267109333        2.41961063264940        6.09988941565289     
   1.13188017206575        6.92442279755392        4.01122275856360     
   2.04157629547125        4.97292653183988        5.55868534605262     
   7.63640827737010        6.60356060549239        6.33894199527553     
   6.05729222248678        6.74163962445713        3.91713511752519     
   5.38843209000543        4.82530498751317        6.18191660908068     
   3.93106212158817        7.27481587753479        5.61282245357884     
   1.47399287348043        3.12557940716952       0.121814891104922     
   1.30882852499744       0.487737537764504        1.73575565154830     
   7.81884031381492        3.24707807298146        2.26700913039290     
   6.25793142516566        2.70071592015019        7.70977572211126     
   5.94482290881441        1.00644072138702        2.22429203818976     
   3.58120141266037        2.46902589942456        1.57290832166754     
   2.16593076830288        6.42481085509101        7.76376738644945     
   2.07240603604631        4.83788084061451        2.33893350515731     
   7.67773084567527        6.66676379290354        1.74589739283767     
   5.55281437424294        7.35633616180897       0.110765872087462     
   5.49179776058781        4.81889432721228        1.64828935264846     
   3.82905592378116        7.18105529552847        2.43863850337629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.033134604892     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.759635763694983E-002  7.023031731341782E-002  0.146950741761646     
  0.305149225274540      -0.250485036703159      -0.420037130183385     
 -0.170567746666995       0.845784067113202       0.305459988036099     
  0.446446325170478      -0.386174356488395      -0.303099900449213     
 -3.096237828140594E-002  0.528861580566240       7.333103356108008E-002
 -0.991555775974185       0.543540741202852       0.289254201745146     
  3.008658868346449E-002 -0.887705112462322       0.216500441173650     
 -0.310692135232922      -2.405138039592239E-003  0.912717112540332     
  0.853988647819671      -0.625407459586219       0.285420378657619     
 -2.197824661815308E-003  0.118065632303357       -3.53364811611652     
  5.352640786753285E-003 -0.332598643949721      -0.960166811617741     
  0.118995991362050      -0.163023704233110      -0.302487597630454     
  0.574071046001998       0.799777629013708       -1.37641273420390     
  0.699783659092122       0.752442688333704       0.443152524758922     
 -0.579185368629913       0.217835952270508       0.173575845196913     
  6.521012962196805E-002  -1.02755801493404       0.178738240940246     
 -4.717778189035749E-002 -5.995050328303749E-002 -0.226748526286661     
 -0.585508501632298       0.359473538753337       0.283772635821898     
 -0.856305207395211      -5.854431339597777E-002  0.238748840218055     
 -2.603574680321593E-003 -0.501017081452965       0.507522172600234     
 -0.244386166704614      -7.597010142710874E-002  0.462168880327781     
  0.293454138012443       0.101464363213684       0.396125588956403     
  0.441282026146902       0.387322631133064      -4.091443645689415E-004
  0.378236777076205       -1.17129620641574      -0.208211651505096     
  7.496597399771805E-002  0.815260633933410      -0.644591260569599     
  0.203254376898619      -0.530792997882207       0.717218666094064     
  3.229045769143835E-002 -0.366097059031085      -5.129419437284988E-003
 -0.359618073948521       0.152666365544126      -0.168534610542777     
 -0.490188779147554       4.646634649713131E-002 -0.538660322005349     
  0.142322428111323       0.194585406273210      -0.389469651006875     
  0.450062527487701      -0.453185655246781       0.341547171804406     
 -0.122924824483509      -0.442126411346523        1.61908800326231     
  0.329290807029417      -1.718981844994519E-002  3.074471209768530E-002
  0.109321612688273      -0.348737926758070       0.357033884414186     
 -6.355061877571377E-002  0.628192106870271       0.925086495179087     
 -0.144731270106154       0.294197068340329       0.143895319808646     
 -5.776064894610270E-002  0.431723041655859      -0.173497502044806     
  2.921601464074452E-002  0.336339563077091       0.417323248483928     
 -0.526027672238666      -0.280831773239626       6.486375173423159E-002
  9.735830425796323E-002  0.351492898782485      -0.265813180575341     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.14340211563685       -2.48502250192886        21.9336561146699     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.94103952744905       -8.25412733567834        5.74693142398269     
**************************************************
     Configuration num.    813
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.625101667984652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15480573997789       0.379322436640994       0.198785065908689     
  5.233672613305473E-002   8.09205196805895       1.633742634993135E-002
 -3.629420197356299E-002 -4.149116305535729E-002   7.72153730108654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41062738893969        1.53826464070828        4.62071886351347     
   3.46910569264649        1.12362395150392        4.46291363494717     
   7.65993516653566        5.55471408151328        4.56138947970489     
   7.11262098896700       0.892098841387788       0.668610851480533     
   3.44551541601767        5.21530747844258        4.42608905940068     
   2.91737902228326       0.854315999664910       0.595245123963311     
   6.82743881850387        4.96009833292997       0.782131153706173     
   2.93781586678806        4.84833202705307       0.568252885023635     
   1.08301020642237        2.97424241301289        6.35087612676307     
   5.22611248917086        3.15227728160811        6.35848444731604     
   1.14089485057215        7.00783587513903        6.42922651715521     
   5.21177529952934        7.07446146938029        6.51081259821071     
   1.17574492418813        2.93122565872350        2.56204169078728     
   5.34976155710494        3.10167110143778        2.55670986327075     
   1.20637202966697        6.94510264913218        2.60149608891365     
   5.28797903999951        7.11245297387817        2.61682288372973     
   1.55375704162075        2.61314027273900        4.53460963969710     
  0.792873568583494       0.720024653421155        6.67890004319314     
   7.42098387085568        3.55294911742702        6.10259701260895     
   4.80374279047866        3.25522170867641        4.42548460847361     
   5.60083271274274        1.17029820187563        6.18439906732196     
   3.05981525137200        2.71644668350474        6.74354499699336     
  0.718549823220195        7.33389825089068        4.48217990094412     
   1.36418730932981        5.08383989522581        6.14081942135971     
   7.06119772867772        6.83191709242594        6.98690480581547     
   5.51292923364574        6.61074509811165        4.60276108690152     
   4.83824355646226        4.94172518443207        6.78999460208626     
   3.27439838461844        7.42144804129819        6.04025329174447     
  0.742697442831108        3.25884619630646       0.478245004757171     
  0.924438064733977       0.791286198529567        2.22739067673009     
   7.48799966511702        3.66110393242087        3.03442091372236     
   5.68319899031801        2.89039516378060       0.613012874190562     
   5.66595541677607        1.22565525093236        2.77307888552996     
   3.04025678788020        2.73000858817689        2.14192977396987     
   1.63728799609360        6.75502131810241       0.587942059828296     
   1.61788801914160        5.07711424790528        2.83343977248003     
   7.22935431215073        6.95535439968731        2.32108251873518     
   4.95722380223449        7.46389470482673       0.707888833193410     
   4.91359449594440        4.99897892174658        2.22435468894007     
   3.46169320573167        7.25943932550049        2.88370505163779     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.887759007092     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369941065950549       5.323104745032625E-002 -0.338079101947003     
 -0.373003555954316       0.241724108213239       0.186310916063192     
 -0.511497334086851      -0.712587853661786       0.954048983105204     
 -0.233870544500580      -0.130768322152939       0.460781245584067     
 -0.358212389941153       0.174509330921330       0.471358076221968     
  6.323573252390170E-002  0.166046138025952      -0.156687668026759     
   1.76802882439413        1.04291864814795       -1.03485691711822     
  0.186827600009056      -0.870866826225247       9.985423059612700E-002
   1.31974946427988      -0.259142386713018       0.447332420725476     
 -6.797300023602512E-002  -1.37769338321947        1.09473271441752     
  0.257642467865197       -1.38430953829938      -0.601447547046208     
 -0.187640352465293       0.269503033642641       1.862414160507971E-002
  0.502427674913708       2.490957715168394E-002 -0.985431633028582     
  -1.07826851388590      -0.142194992647358      -0.306511442006862     
  0.269413022560830        1.38422357639611       -1.41786287992779     
  0.930889260457612       9.237915273738541E-002 -4.562517378211976E-002
 -0.207512319516711      -0.339249649293992       -1.15425290112155     
 -0.316098554839315       0.994635802788391       0.279280179547999     
  -1.21061752422082       4.916942114044598E-002 -0.382960734669867     
  0.229747262098066      -1.351057659096342E-002  0.186934657395813     
 -0.164222166670742       0.438498045364181      -0.547242623889447     
 -0.225930276118187      -0.264808263413108       5.351165190025071E-002
  0.157313858959425      -0.633975799951563      -0.171719248524129     
  0.728544718715081       0.559711626926351      -0.694095243971192     
  0.372263321059482       0.220528807030081      -0.662631934722931     
  8.779626169596683E-002  0.356010607465800      -0.490578352284363     
 -0.179922463866663       0.481030484204684      -0.338173305706579     
  0.668643690186091      -0.148070241851247       0.231440271097548     
  0.303662189145779       0.147590450111641        1.30809434669516     
 -0.228807746819668      -0.213909450171089      -1.104926713547907E-002
 -0.706894548414869      -0.299022158396089       0.207424968684604     
  3.335058244012972E-002 -0.387116292487940       0.396996122327036     
 -6.606899557977187E-002 -0.105966685826669       0.801465675112320     
  0.113543979736940      -0.265271968648108       0.207391854526015     
 -0.170415532503280       0.566703451419822       0.788617419802262     
 -0.362008581841471       8.194876780946259E-002  0.306406285070967     
 -0.221470684440277      -0.367251544554042       0.306437591582918     
 -0.187658008977129       0.368317740276875      -0.468924675061800     
 -0.107317592739979      -0.498409100182758       0.443195992314287     
  -1.23723625567924       0.715711328111216       0.604702102797758     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.445083093217810        8.51004365606085        10.0471024406985     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.61774348073255        2.81637290392944       -21.6977601176064     
**************************************************
     Configuration num.    814
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.625101667984652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15486079912183       0.380536234164848       0.203390441212229     
  5.236514252424652E-002   8.08707654688393       3.339551345713877E-003
 -3.627905983905889E-002 -4.147385272099595E-002   7.71831583457002     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40295702705970        1.54332933534994        4.61788422289044     
   3.47629825379952        1.12634210117055        4.47093964273702     
   7.66581763689301        5.55270827549301        4.55863148186121     
   7.10211685618516       0.889967253596336       0.663588120982813     
   3.45359005230598        5.21350971541856        4.42042229880628     
   2.90745192676646       0.849910968950764       0.596887915796190     
   6.83539483634615        4.96242065417978       0.776896706060261     
   2.93071622215034        4.84310865967268       0.571090446504151     
   1.08771226699083        2.97034719466181        6.34822528810303     
   5.21514655323070        3.14664294391968        6.36296585870260     
   1.13529119446306        6.99706029050292        6.41014540937545     
   5.22296079295708        7.07797466158642        6.49314074657446     
   1.17416660806335        2.93389944117263        2.56072336631150     
   5.34581252081316        3.10888821954401        2.53349878398055     
   1.20699799312039        6.94350529870879        2.60299925740123     
   5.28457599425901        7.11546019300487        2.63151852444311     
   1.51654386188729        2.61918744761958        4.54066206310745     
  0.795948152904380       0.710635603806754        6.67643054586164     
   7.39185392913390        3.55816465321811        6.10650988507398     
   4.81332193679011        3.26617753747341        4.44256263364183     
   5.59882506509539        1.17117877169703        6.15126059354536     
   3.01924377525901        2.73120668961140        6.74312108113473     
  0.741723609868480        7.31449406183679        4.47209554273696     
   1.36931521070860        5.06822724422188        6.14380180114863     
   7.09324388771330        6.84778512077893        6.97612001175675     
   5.51012382782731        6.63050582202620        4.58339566714155     
   4.86878336779537        4.97049252658903        6.74216568617729     
   3.29511171951013        7.42600469359958        6.06290035453972     
  0.749127947613985        3.29968622701166       0.479209824091865     
  0.895538943570263       0.791738333560284        2.27366284165160     
   7.50797298254841        3.66253871878139        3.00483583738280     
   5.67555955878589        2.88971528375457       0.615508605974677     
   5.65234064872338        1.27134754437422        2.76862731135626     
   3.08345570472090        2.75071301035626        2.11253366272146     
   1.61707564755664        6.75998130106297       0.570391229543846     
   1.61051088390332        5.04444627422620        2.82770250492313     
   7.20224781474387        6.96291608718374        2.31100621239161     
   4.94079250939774        7.47151658743510       0.637883504565057     
   4.94919806308235        4.95908738286575        2.22406622440232     
   3.42918801080508        7.23179747353426        2.86373729243166     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.905062798956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502946192344994       9.513453037761893E-002 -0.365353256895544     
 -0.461830389965976       0.292972227372801       0.211227839829968     
 -0.561552678794643      -0.876513151174163       0.996563238657822     
 -0.166841971195146      -0.143906623710378       0.475426443799079     
 -0.408908904874586       7.687966781691606E-002  0.559556910323920     
  8.156739864458096E-002  0.123208966687561      -0.211051097209176     
   1.78788079045980        1.07370332210503       -1.21748921087921     
  0.263438404399285      -0.699972401169945      -5.052324607837266E-002
  0.658657315485263      -0.106518381392573       0.528773886080391     
  8.236733869284894E-002  -1.01403307412713       0.981613577607347     
  0.319503997319973       -1.45339611921697      -0.428749128138134     
 -0.149163126155582       0.210306775881083      -7.258003545870584E-002
  0.905997142758812       1.516501222232607E-002  -1.11074029740843     
  -1.18154717349614      -0.209505828992731       0.134634015911078     
  0.289092943682944        1.16641326623987       -1.52486136546106     
  0.660120122096639       0.133356054761431      -0.646841034874491     
  9.072848714344754E-002 -0.497932224891021       -1.39007219869864     
 -0.365456750500998        1.19044098863767       0.311663296847138     
 -0.744894736313465      -1.932532258369603E-002 -0.331835264296839     
  0.137429494386767      -9.341427329747326E-002 -0.136391254272516     
 -0.266247629775163       0.431114257879265      -0.381732024294659     
  0.194827227987418      -0.374472474274436       4.378083779308022E-002
  2.779749263202110E-002 -0.576162173409811      -0.182370373575868     
  0.725087207780699       0.704079966201491      -0.809850574517647     
  0.162291030312741       0.202298630347068      -0.701982398607844     
  0.130178968946437       0.359743040806569      -0.526254138380316     
 -0.379815035287002       0.103132185302334      -9.254208753942729E-002
  0.477724389013420      -4.798599796691739E-002 -7.892037402189554E-002
  0.373454887582827      -5.199139643300873E-002   1.25570205733822     
 -6.774207702040434E-002 -0.115019509509177      -0.230648787727304     
  -1.00911252772432      -0.248472042482231       0.398243686530364     
  5.541366876250146E-002 -0.386850104452839       9.789019780210567E-002
 -1.013436767821649E-003 -0.793942849336852       0.816648442667939     
 -0.383134121019806      -0.383957645699476       0.434880300496919     
 -0.109087298659448       0.479567934192277        1.03863167263980     
 -0.357047876065368       0.432902273065632       0.284369979649079     
 -8.115782000670849E-002 -0.315919006511477       0.385778403917639     
 -6.632091173013929E-002  0.329896778432398       0.577609501811092     
 -0.370111906038654       0.245775038778831       0.396639182457012     
 -0.782184833699371       0.752698126012969       0.570831616927170     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.17909809934075        11.7373807618803        12.7299563619350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.50772180492454        2.88481324414011       -22.4906974848658     
**************************************************
     Configuration num.    815
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.625101667984652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13755086403330       0.520148439018503      -9.325173148853569E-002
  5.316207042987605E-002   8.14858968874550      -8.207354475458881E-002
 -3.674667121232091E-002 -4.200842129335702E-002   7.81779945632405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31812088080487        1.64823164296091        4.40645072456472     
   3.34619301784655        1.40577090748418        4.34630801245846     
   7.43245363931030        5.69478584875867        4.29564058082405     
   6.99955640237135        1.16328381636655       0.467105859258944     
   3.24593868287860        5.55317124149571        4.43467214628842     
   2.80338755046895       0.860354531828205       0.525194425030244     
   7.08668660054327        5.28224599637487       0.409423601699587     
   3.09659673046815        4.89619329126758       0.497427863586134     
   1.08349230014221        3.03522088308687        6.40853008916743     
   5.15003891006553        3.30282921914479        6.28901798993701     
   1.05296580576949        7.01064178586330        6.40104955230399     
   5.23703676274777        7.30780933209126        6.30981757919409     
   1.13031615419759        3.14703014730395        2.48728181766884     
   5.38185351994094        3.33957744258320        2.42565093343225     
   1.05252623745707        7.04402139699636        2.39508675255990     
   5.22935441847793        7.33081772676045        2.41983294424276     
   1.36005371598147        2.55538743144196        4.44279837321842     
  0.642985083687068       0.712315104843358        6.81696886688897     
   7.43823194631971        3.80295625837578        5.90623805121678     
   4.75206688223916        3.57658601822217        4.34071437364166     
   5.46583481004224        1.30496117861217        6.04616861429493     
   3.10854937581128        2.74559496828413        6.71628492591832     
  0.509254705896930        7.21816310532435        4.33805582357868     
   1.47006402533173        5.16237027757658        6.02630533780637     
   7.11864278362992        6.91936318370792        6.66212136312764     
   5.49222909977177        7.00112547878208        4.33840977606981     
   4.87883729224871        5.22169712652754        6.55799510235732     
   3.21245018366142        7.45939799517368        6.00351917565146     
  0.982449754732450        3.47940590009678       0.475791061566946     
  0.669053645266212       0.740321103681251        1.99285177336889     
   7.33602317581821        3.80735802408574        2.82583805249833     
   5.71796216747688        3.10040917649044       0.490237902352778     
   5.52868924345852        1.46075929204587        2.81939968634190     
   2.93005521181648        2.64679617458376        2.14956779164974     
   1.63992767227670        6.72196609460419       0.614428389691072     
   1.61182371607902        5.22084944496932        2.81970768110633     
   7.12730078421438        7.03851034853230        2.00774062569075     
   4.90621416047583        7.82449360087275       0.557442319948268     
   4.87673029395971        5.20541193197559        2.11940524261067     
   3.47495053030549        7.58100630316410        2.82511309615290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.697427882558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.251506983696135       5.377392480171314E-002 -0.116313396054803     
   1.12314663441737      -0.464278493244930       0.251826097859939     
 -6.916498488351641E-002 -0.429933539962176       0.396941740464066     
 -0.709131381779253      -0.707065894626869       0.198264922292072     
   1.27348388567293      -1.421983009569642E-002 -0.184920197342240     
  0.128795060231915       0.153786113371827      -8.412017836340777E-003
 -0.648988673402480      -0.451991369088628       0.209101743125616     
  0.174367944640830      -0.259168353847634       5.497898263786285E-002
   1.78545543277702      -0.292058149864740      -0.808056534202131     
  0.131033806080252      -0.412243273620081       0.218618008584805     
  0.389619458793054      -0.263702450689290      -0.256791400698388     
  -1.21738816985736       0.249640849167887       9.056742865513667E-002
 -7.150551788536612E-002 -0.948223254701253       0.394882109755206     
  -1.50536951518875       0.317084612437140       0.633284178455602     
  0.136689892997281       5.230281532643866E-002  0.462136081629399     
  0.813939927848081       7.435521357501479E-002 -0.237859957247062     
 -0.335489298702548       0.105274642503867       4.178913193250264E-002
  0.117105226854049       0.219686629939729      -0.331053972269941     
  -1.31700596165514      -0.272818101330230       0.388154965213195     
  7.454424068516874E-002 -0.296581272151940       0.277712122425566     
  0.488058348467113       0.701082867028872      -0.201889656253808     
 -0.946822572779092       8.764203249079790E-002  4.190663067415054E-003
  0.704639792084485       0.761597202400501       0.321987572139105     
 -0.113263323742551       0.161110399984458       0.152218304360698     
  3.123892243351263E-002   1.06090220305325      -0.363709115048603     
  0.198247154087193      -5.102114767012561E-002  0.617612377732592     
 -0.147493809120613      -0.558231462347642       0.610287895964356     
  0.348182259609358       0.546916708972432       0.107771848747780     
 -0.533808918708395       4.278589169769174E-002  0.660425693948864     
  0.330636172730656       0.243633257555770       0.903944452017345     
  0.861424377024611      -2.341537428273599E-002 -0.676049242173101     
 -0.152953951437658       0.554472012770908      -0.515779759342359     
  0.584060083689741      -0.117588729158436      -0.147575447747733     
  0.377359890220220       0.348382715383174       6.059470737692147E-003
 -0.153076527701087       0.306564673052451       -1.19474247126653     
 -0.673347207696888      -0.411602916288574      -0.353297913464266     
  6.494877319162423E-003  1.260978580098759E-002 -2.351289389427909E-002
  0.410925164225530      -0.202828195225104       -1.32197350516428     
  8.718299400847393E-002 -0.436432060662862      -0.416445745141992     
  -2.20587621827034       0.537854547720644       0.140818086262784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.84096614569255       -8.17008831870613       -11.6778642395149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.3286352663509        14.8202251701050        13.8056400061226     
**************************************************
     Configuration num.    816
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.625101667984652E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13271704107757       0.517541650279808      -9.764617243622592E-002
  5.305232261399662E-002   8.14176772546520      -6.802141685790988E-002
 -3.672218321235432E-002 -4.198042686052409E-002   7.81258967087985     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31046711990122        1.63620414646101        4.41532198549659     
   3.35221442468104        1.40274286787036        4.34013254456786     
   7.42184226742324        5.69803703351731        4.28987251142328     
   6.99519559576100        1.16673169744571       0.468271834159527     
   3.24571534481238        5.55180940437486        4.43628910633539     
   2.79924748527771       0.859344921965756       0.517443267669671     
   7.07122148518738        5.27078502745461       0.419204159372453     
   3.09702661033778        4.88665720403127       0.493602061302971     
   1.10433898924619        3.03649778983296        6.39879769579570     
   5.11889738471193        3.31553311848776        6.28332160369983     
   1.04510258792606        7.00521961114285        6.42774255461827     
   5.22046964550621        7.31338424681035        6.31703130086111     
   1.11775621031890        3.14487108978950        2.50146474179854     
   5.38524998502350        3.33137731176105        2.43322112594406     
   1.04470465868379        7.04559819658568        2.39689814241805     
   5.23730960543201        7.33309851594732        2.43567669629689     
   1.39176419062389        2.56466482792270        4.44429295637863     
  0.623722497201522       0.680149712492559        6.81706543561054     
   7.41472190352454        3.79472347498577        5.88701238156919     
   4.75356393940390        3.55900970755281        4.35933741947656     
   5.47787338014898        1.30221962141145        6.02204958524924     
   3.08999488562599        2.76244285320878        6.69912011351876     
  0.521637421641609        7.20794987450954        4.34433867492867     
   1.45920210652839        5.15562285996022        6.07795948467339     
   7.12642798422916        6.91786243040340        6.68219307647000     
   5.47587498881473        6.98215761455200        4.33993594698388     
   4.85677474147104        5.21695538212687        6.56979297179473     
   3.18627295947780        7.47050529895976        6.03398525173806     
  0.961317606433818        3.45909316371657       0.515393882465435     
  0.653270149780320       0.773296816451897        2.00240584301558     
   7.33612801997753        3.83428350845770        2.82464072050151     
   5.72053521280867        3.09317268137873       0.462814035404020     
   5.55599690492331        1.48942573423600        2.80962653715536     
   2.95378050450224        2.64084130072509        2.17779902323552     
   1.65460278760245        6.70166534804407       0.616057737739306     
   1.58269832518195        5.21451076243190        2.83975776043284     
   7.14483496314943        7.04430195961483        2.01088759315363     
   4.94361673834225        7.80641633981203       0.554961520109538     
   4.89833472227660        5.21838619664623        2.06434711605147     
   3.48991198670822        7.58575635967419        2.84697549900572     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.801842330489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.408949754405028       0.195963524542123      -4.482191458650917E-002
   1.07335603960493      -0.435624588961265       0.271319674464016     
  9.296073036092733E-002 -0.509368042665221       0.596462497320775     
 -0.751498708063394      -0.731574916801854       9.921060790909776E-002
  0.954583235197272       2.735841122140613E-004 -6.984121442152537E-002
  0.172399964046926       0.135974034875707       0.139082126091559     
 -0.574692340944711      -0.414358857448509       0.124204154076266     
  8.055988731681871E-002 -0.290770430939250       0.146104174486192     
  0.909305875961926      -3.838558819758855E-002 -0.597486990863164     
  0.595149622517924      -0.682266665806938       0.297885345960845     
  0.394488550603797      -0.660664063504339      -0.381454214952710     
 -0.871165487169075       0.175657311350704       0.268426901880722     
  0.350162773992673       -1.04456889265893       0.293512742779570     
  -1.50921225617526       0.763522417438076       0.243813601388899     
  0.157545904105212       4.008239892399246E-002  0.521726769236717     
  0.975966675345556      -1.688545885540613E-002 -0.564819249789736     
 -0.583876770058851       0.143784300176134       7.661691436886774E-002
  0.234816749642551       0.637687877662140      -0.296643438001798     
 -0.704604546331376      -0.349575344489018       0.462544039227196     
 -3.349777123968542E-002 -2.639667341863242E-002  5.295174486661241E-002
  0.263548998127630       0.710686386540413      -0.141984253558876     
 -0.815941931953692      -8.291794915854615E-002  0.160164760386344     
  0.680406483583598       0.823546998080385       0.360512147818072     
  9.834859121563350E-002  0.148456006294955      -0.126470949019508     
 -0.194237921033272        1.07993188855993      -0.560475394850322     
  0.175017810026657      -5.049301413487602E-003  0.690705005641595     
 -0.182314941492438      -0.426709752546073       0.452808672845188     
  0.482982162174737       0.462680344923290      -5.354843494413555E-003
 -0.340041563529589      -5.832118458760813E-002  0.232031453646221     
  0.581782758436927      -5.151944325132391E-002  0.883527060428431     
  0.706329714941387      -0.179784950740535      -0.670831256823245     
 -0.344579018843881       0.606451667613468      -0.285643749827962     
  0.479662510357741      -0.540885461185208      -0.120035417004782     
  0.122495635661057       0.375755573264502      -0.191653783927992     
 -0.226341074811421       0.617842577795040      -0.876394582994853     
 -0.450133321399961      -0.271075454089190      -0.319478867724446     
 -0.207507980069487       4.487601906966419E-002  9.365590381080735E-002
  3.496062502555928E-002  4.054084773442207E-003  -1.15257457986282     
  9.024072873703867E-002 -0.661293675190589      -4.684177293568530E-002
  -2.31887858970163       0.490078440246950      -2.878565395777902E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.42494429974318       -3.31932915017952       -10.3966886545745     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0920080354800        14.4533924155262        14.0364930971354     
**************************************************
     Configuration num.    817
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658612348432086E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20526948446286       0.314848068029766       0.192989578249121     
  5.285241047493912E-002   8.24313390501706       0.115550567862037     
 -3.657597508824895E-002 -4.181328321810762E-002   7.78148411069400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42916460041375        1.54725070914711        4.52818524992908     
   3.42078177364839        1.38575724007599        4.62794165346766     
   7.54953674430174        5.54937737494990        4.71552526290210     
   6.95096818574902        1.07298461766231       0.757021604650168     
   3.40469969845667        5.52110238393903        4.58180719673355     
   2.79584071143462       0.934918819801605       0.658084453883037     
   6.88597090430955        5.25703733940330       0.771964247929484     
   2.83466683798714        4.96198935144265       0.697053865135846     
  0.971028585734428        2.99686380162887        6.47181395202507     
   5.18135782751905        3.15579698604449        6.53200317032603     
   1.05258696212561        7.23789427850003        6.46626877734408     
   5.25278673306421        7.36299254930057        6.61086107714938     
   1.11777708744605        3.17703709452347        2.55786047387657     
   5.20157524558026        3.26920480110784        2.66396943817782     
   1.05101738321211        7.21707894182640        2.57580902518116     
   5.21992459479940        7.34962281819084        2.78262218683769     
   1.40663576444438        2.69599698293927        4.46973923962874     
  0.678043267110562       0.911365096705196        6.68984688137406     
   7.34804705712060        3.69277363774179        6.22973052995141     
   4.83642183317769        3.55802137627912        4.61264181371975     
   5.54882240643468        1.21665159250362        6.22663185050889     
   3.07688524083291        2.78221060979323        6.88898216035281     
  0.646915581579461        7.31339450534249        4.52837811898832     
   1.50821598643312        5.30441817026264        6.13807629802222     
   7.11239252142018        7.09263432279999        7.03292592299745     
   5.49174645281598        6.78499679744801        4.71471533404826     
   4.85724725364362        5.16917190570925        6.94554141930787     
   3.33559251393622        7.61801429593363        6.23750262146612     
  0.729652673493619        3.37783688675953       0.534569598840056     
  0.553791154817828       0.842474212157150        2.22388951933902     
   7.33655497567650        3.68903636664764        3.09847697111353     
   5.60625902605552        2.98888277414673       0.744402717840645     
   5.46075462844314        1.38225827076511        3.02937965615198     
   2.96202577896860        2.88918427227358        2.16730230788069     
   1.54309978577306        7.10992240978453       0.700500861612422     
   1.42742705643719        5.36291779358437        2.83889440563099     
   7.08920667144656        7.06895310862378        2.48554528445604     
   5.03363008677041        7.87576850575418       0.841637120121534     
   4.94281325567758        5.20010769798413        2.33862325000355     
   3.46985370126790        7.67536031508534        3.03540658237360     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.956794047459     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.477279557046209E-002 -6.695073530562663E-002  0.335071390127321     
  0.128584823679507      -0.698789061617621      -0.246194834895445     
 -0.203473838910377       0.120247142501398      -0.306497738207282     
  0.352355164038726      -0.608016349362766      -0.229886136934886     
 -0.327457069948642       0.288541350747243       0.498014910777630     
  0.656796598537367      -0.155661303519971      -0.163725643597913     
 -0.117815172276363      -0.157897596320020       0.185757384078713     
  0.919134708221823       0.153919776092651      -0.882519683576364     
   1.29694593598457       0.275102114035087      -0.667347727100323     
  2.650877074200622E-002   1.14334241929296       0.857219478972936     
  0.436389324422570      -0.459636128829978       0.324453367474219     
 -0.715258811602121      -0.119022479941626       0.393839962807811     
  -1.27989067017168      -0.385898257367847       1.297427308006169E-002
  2.666867155562813E-003  0.429664056231530       5.349058426566838E-002
 -0.457143882673582       7.836839140510873E-002  0.462756413125077     
   1.51400220098288       3.809693137911729E-002 -0.608072211708690     
 -0.247036381863227      -3.780329786584862E-002  0.297200391470332     
  2.237549342358211E-002 -0.403714500884743      -0.222966848610248     
 -0.117233221383835      -0.338501449258150       0.170836647866931     
 -0.478119775296145      -0.458561979406920      -0.178590473934066     
 -7.458145521170677E-003  0.804969066086687      -0.453648932415407     
 -0.999696922599602      -0.274663812676106      -0.397998591817321     
 -4.938552592409864E-002  0.991308945170083       5.934046924841694E-003
 -0.208146476654611       0.154706519009597       0.484543098933250     
  0.321112064203254      -0.214736068226575      -0.155919386694746     
  2.988741929776550E-002  0.403587432932354      -8.970750063436604E-002
 -0.160343098989345      -0.560292905823200       0.138693927795995     
 -4.372878553373226E-002  0.466267454481918      -8.925464635052496E-002
  5.065671853701470E-002  0.657176391273206        1.08828907427410     
  0.500361528100148       0.328008853368542       8.373677962669961E-002
  0.879916010282717      -0.102349940348990      -0.152774038426896     
  0.118502784362293       0.215177500840578      -0.194593891182750     
  0.364660263433182      -4.144563726107693E-002  0.193353280256565     
  0.166834189518171      -6.099984530309993E-002  0.323081057793067     
  0.176259715279280      -0.496225440888355      -0.452150410099944     
  0.480075571653198      -0.839346948800527      -9.310278813828791E-002
  0.543804651484266      -8.809864310380630E-002 -0.291851626433616     
 -0.437447831652307       3.486086982975032E-002 -0.484191502946852     
 -0.731026737659246      -0.448527401286088      -0.181380578042443     
  -2.42980609984001       0.402369271884800       0.629182518778792     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8493930547786       -46.7311748804862       -36.1750505357539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.47287084937685       -10.9386384520050       -15.2481432947557     
**************************************************
     Configuration num.    818
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658612348432086E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20049766632526       0.318331611791755       0.203212557939011     
  5.292652476335894E-002   8.24628468716030       0.104039378745996     
 -3.656436941085216E-002 -4.180001572558306E-002   7.77901502014912     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41697370596850        1.55825835963750        4.53210752287099     
   3.40699487519706        1.39104317039918        4.62913865482165     
   7.54857650591728        5.54738985093637        4.71817729851266     
   6.94619192125978        1.07782474792141       0.752027348963717     
   3.39594155610551        5.51579737966600        4.57674378178058     
   2.79601935275655       0.927708852175394       0.666084279760523     
   6.87542823832047        5.25340136920476       0.773734068476636     
   2.84056454170078        4.97554560965799       0.693102312748090     
  0.970074152060728        2.98954844644714        6.47433680635468     
   5.16362613795161        3.16319782434115        6.52232430300172     
   1.05336444967315        7.26414996572528        6.46706607227610     
   5.24870166326637        7.37393429999986        6.60758997499457     
   1.12736740278653        3.17587333168483        2.53929889550986     
   5.20939271291355        3.26133782232008        2.65419174837192     
   1.05954157578818        7.23686983413916        2.58326223547721     
   5.21672972181244        7.36105678801346        2.78470465764354     
   1.42546309976322        2.70275497906089        4.44742115584795     
  0.638325875790320       0.929225879420912        6.69085305275922     
   7.30084808986084        3.72344723596136        6.23756566723707     
   4.84711900815288        3.58723599846229        4.61813991050954     
   5.56448444598732        1.19164715692728        6.22459597196966     
   3.04818375290244        2.77246538192680        6.87850804904907     
  0.600170279216421        7.33795630373293        4.50239373767454     
   1.51316916877385        5.32246580933409        6.12158050830150     
   7.11042307168586        7.07632550118060        7.01544057775086     
   5.45634001820661        6.80230599497985        4.72621023231173     
   4.86154548097169        5.12832918955217        6.91602094236595     
   3.29300921159696        7.59690857934771        6.25587379163368     
  0.748772469221615        3.39517908678867       0.571713369752331     
  0.570036417445757       0.866484799789365        2.22912356748831     
   7.35863031311399        3.67267508713093        3.10659753202463     
   5.60528053578647        2.99773151599804       0.744856503693977     
   5.42417187029380        1.40135780501563        3.04734226816729     
   2.95862602013369        2.87744181615735        2.13071774173382     
   1.50026587099654        7.13002477555454       0.687849735175400     
   1.45538199110172        5.37175069328705        2.85710463767730     
   7.12008818665561        7.06848796449711        2.49880901149368     
   5.00155046670408        7.90191117348079       0.804043289952244     
   4.95145658858402        5.20550107679776        2.34282796457758     
   3.48517691465597        7.69109730170154        3.06077155855701     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.882379538118     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.940643744608442E-002 -7.397244538450476E-002  0.303215423247867     
  0.217577125895618      -0.766402013988560      -0.224010700820600     
 -0.289556624127753       0.293833896129268      -0.325221128564838     
  0.411960244522627      -0.665570974343281      -0.146828870054427     
 -0.302548394598849       0.319711264025205       0.517601911275668     
  0.592379135689855      -0.107281415613347      -0.194301237008395     
  4.630288836382604E-002 -8.083791167675825E-002  0.130551355860511     
  0.749414823839664       0.144234456150067      -0.855285444818858     
  0.974382853721952       0.516806998286884      -0.558832996981783     
  0.222867877924722       0.958436679750890       0.913443397982370     
  0.317847613850596      -0.697509377827077      -3.941721184266959E-002
 -0.886186386016160      -0.192629549083236       0.257172132814217     
  -1.30263849980842      -0.460810379579481       0.190002656995230     
 -0.192926370809276       0.781374705661966       0.317273705038294     
 -0.596649045302446      -4.877420749664806E-002  0.302766852309782     
   1.96854040151398      -7.679489455109544E-002 -0.607658637347157     
 -0.330272568128410       4.499213525327123E-004  0.495281677911831     
  8.843284898667156E-002 -0.430200106101555      -0.247470613421844     
  0.485766289358576      -0.571659657661921       0.342473821093887     
 -0.505905542963638      -0.696291150245214      -0.390735437081580     
 -0.159594907368148        1.17097184441126      -0.440849763665619     
 -0.830729440926987      -0.244046530570474      -0.434334418738111     
  0.157865044843302       0.966867205381458       0.365349563909623     
 -0.318286421996855       0.127923618871844       0.572829304334864     
  0.226565385177302      -0.167087684734270      -3.305475047185182E-002
  0.287025297564383       0.329156218764557      -0.226327900708186     
 -0.332565174317683      -0.298689419750050       0.352993908128828     
  0.132035392410536       0.630260023802352      -0.140525368773741     
 -5.799868705418541E-002  0.679811247000416       0.465708186281992     
  0.444744172231134       0.167367074542351       2.267135044949513E-002
  0.662916302484075       2.882796568612313E-003 -0.164195508565771     
  0.118848552608859       9.348347155410269E-002 -0.259300978053918     
  0.511700548541899      -0.295076541363938       7.974445595699543E-002
  0.328262201789933       6.006350315142437E-002  0.440466586788289     
  0.348565724854358      -0.574612564600925      -0.237515614361091     
  0.471675247160125      -0.654387465750452      -0.199789672943894     
 -8.256543743924601E-002  1.698053224568960E-002 -0.394270806367409     
 -0.192699974650630      -0.150708273224107      -8.393297115892469E-002
 -0.727242470807067      -0.432912423397976      -0.296340861196191     
  -2.71812101893557       0.419640221422622       0.442706822322169     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.3500458918528       -46.4744063670494       -36.2105051750322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.81741526138625       -9.67400481072439       -15.5729744355724     
**************************************************
     Configuration num.    819
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658612348432086E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04938528837388       0.112388013188161       0.106434789443972     
  5.148240251532471E-002   7.98562145080579       5.169498572241852E-002
 -3.654465911377662E-002 -4.177748311520921E-002   7.77482168394861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99799222738658        1.20113611710679        4.56422725216691     
   2.98862638454569        1.11120610872099        4.53141435553246     
   6.97606277277428        5.12522988398114        4.54023365495910     
   6.73174115272141       0.911531579135602       0.657969979724349     
   2.90948626076954        5.31083865854396        4.53221508976641     
   2.66661809290187       0.829634352503871       0.624784212287283     
   6.87465197936597        4.97934711859588       0.616594307852312     
   2.77386458869585        4.74823094059171       0.723263951352226     
  0.799231311768389        2.96982526564029        6.43619613927260     
   4.87061756961456        2.98667377101232        6.50532957731390     
  0.808587381554975        6.90682318335438        6.40844665259937     
   4.87132087018336        7.02009647214771        6.51996052377232     
  0.832171644148754        2.91822841458014        2.50380511585213     
   4.83585576802492        3.04938157402289        2.62510602474007     
  0.788986858201594        6.84101944516472        2.47063662914128     
   4.83829055578915        6.99891566664130        2.62002819538961     
   1.01602723838965        2.46545875930237        4.52819845628014     
  0.358367551899530       0.733420371889875        6.73679105740558     
   6.87365964187858        3.44548551447764        6.21529767531826     
   4.33786340290283        3.36722786686969        4.55948118590091     
   5.20116321090583       0.964987695456944        6.24746525207466     
   2.68495455705096        2.62691413374356        6.83434592781788     
  0.503921209430697        7.20037745162876        4.52131698655101     
   1.01761412375107        5.00068307714579        5.94569903265683     
   6.81795292642004        6.62546935935164        6.87191752159023     
   5.00799899950042        6.68804235882915        4.59647048676273     
   4.53791645909795        4.89281048678786        6.73371087139571     
   2.67597856853007        7.31844410298998        6.09934039675418     
  0.722585667374639        3.45908176952080       0.570779881778229     
  0.760319358621467       0.899147123382321        2.18001153205161     
   7.07452010591767        3.14105361434739        3.18636830341107     
   5.34506508892899        2.83240953652477       0.656469490012824     
   4.99817340913983        1.15096994916344        2.93641433443996     
   2.79844720361150        2.73001459522456        2.23779642495661     
   1.20644007664006        6.66694904216036       0.503546409853136     
  0.964757790884229        4.90912153911277        2.76446006849069     
   6.88973809527853        6.93233519989729        2.19045695199076     
   4.53463957131670        7.37318466431954       0.594226832379934     
   4.72174087284814        5.06140398450564        2.30677867385542     
   2.85143966100067        7.14383709769458        2.85555509940870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.345536756475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.126145321243700      -0.287884144951921       7.971396212369171E-002
 -0.187831850343881       0.540873525608274      -0.611266940152990     
  6.242602549902249E-002  0.199145365274240       0.306188795766254     
 -4.182284280736859E-002 -0.462921941463345       0.201627268488788     
  0.165675247877760      -0.757522518564563       1.013910578592036E-002
 -0.594232831751929       6.796844713849842E-002  3.661530981938041E-002
 -0.927920004347076      -0.211384875852614       0.392362720815437     
  0.620299016895748       0.379395298794913      -0.598887224601601     
  0.102094949241277      -0.371233994256268      -0.501135531963895     
 -0.669164267865121       0.296256716082349      -0.422988425038411     
 -0.658161620230655      -0.255283918589213      -7.141181410709616E-002
 -0.573888613845780      -0.936864953782250      -0.239440996009183     
  0.913050621075948      -0.589406686840349        1.07175617626298     
  0.279197272585748       0.406594954146211       4.271645294013547E-002
  0.767486975712105        1.44845561946386       0.503098686621704     
  0.381694755385735       0.964946253568732      -0.597494901382933     
  0.677306618177050      -0.140225964235036       0.437605455488009     
  4.463851385205476E-002  0.994977017271636       1.145821582022116E-003
  0.954631811036662      -0.592589655579212       8.373490174337800E-002
  0.400662677268188      -0.657606025446727      -0.166660767785999     
 -0.250870178898953        1.11637872209897      -0.303479588067287     
  0.289788563408941      -0.100574402873987      -0.289928454455741     
 -0.580934845832412      -0.270684002479420       0.131237378367558     
  0.173822763473425       0.514731095271313       0.475997984676310     
  0.804768848816703       0.420460136467792      -0.613245590560890     
  0.472548246481192      -1.737972971520539E-002  0.461166491496530     
 -0.395168901215292       0.888675392969823       0.534577313227860     
  0.928012102706838      -0.308085506840689       0.316852617034900     
 -0.868121616300533      -0.414077005294649      -0.474167970788002     
 -0.891423701169415      -9.769250452385547E-002 -0.298191631571691     
  -1.32316388304940       0.368020769246848       -1.21970315465141     
 -5.810570925093551E-002  0.117380195875182       0.640109198224872     
  0.222986915807248      -0.524488570201157       3.435252844226029E-002
 -0.528086255652503       0.396900800468494      -0.155117013679520     
  0.338914873294853      -0.622271377487934      -0.394392244588071     
  0.219573229213372       0.545268390299062       0.394077109563528     
 -0.765239874299256      -0.292288646870040       0.567593957531702     
  0.406853443481819      -1.192641112223051E-002  0.287297691687112     
 -1.999827668632934E-002  -1.66542593705013      -8.688997473381163E-002
  4.910371212848232E-002 -8.341222213648572E-002  3.632678798724467E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.38832233825153        22.2248274752619        30.3832627949120     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.75370872643048       -12.0064697799980       -9.18826524177783     
**************************************************
     Configuration num.    820
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658612348432086E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04563988934869       0.113217496372107       0.112702863686104     
  5.154617048209049E-002   7.98601026744481       3.856702533770389E-002
 -3.658795433102873E-002 -4.182697776782568E-002   7.78403267680131     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98211696301526        1.20109894010439        4.56694366383531     
   2.98127430827651        1.10594071190737        4.52917293437045     
   6.96490227236082        5.12145015312894        4.54286265546059     
   6.72882481429096       0.908652542414342       0.667700933111893     
   2.89860381643518        5.29891644726482        4.52563839732062     
   2.66542482018702       0.837149934258985       0.627842619001996     
   6.87088353691201        4.97494575583764       0.603380318765637     
   2.77552738532084        4.74957719973408       0.708249275232307     
  0.793790251064162        2.98464457102702        6.43795418406754     
   4.86127607888926        2.98425121829401        6.50229512572418     
  0.793645931298786        6.90952799247507        6.40232324818674     
   4.86330802972380        7.00700113178153        6.54141979132002     
  0.828277377652329        2.92103799032377        2.49086837555745     
   4.84490508856810        3.05090618115875        2.62115740964193     
  0.790303796763108        6.84258528968675        2.46425061023250     
   4.86119391825556        7.00758071688322        2.61726344769277     
   1.00551926840058        2.48211081829719        4.53832058426117     
  0.335890825944229       0.724409931896622        6.72063077797191     
   6.87578710863542        3.47157906423446        6.22276538847193     
   4.34263709633303        3.35152838260665        4.58064309945946     
   5.16253806784791       0.995193001339760        6.30409162272250     
   2.68859292392795        2.60600040566345        6.82549620737607     
  0.471870912557272        7.21175782853420        4.50357798252127     
  0.985183266691032        4.99456479598895        5.91571347333921     
   6.81871948645515        6.61605199185809        6.86823911735764     
   5.02758162087022        6.68928145187220        4.64179449410153     
   4.54022069937421        4.88689742670108        6.72771871017468     
   2.68457033571946        7.33067522336206        6.08081430520742     
  0.745013008467353        3.47940279911365       0.582316802788619     
  0.757039554032277       0.899638428386892        2.19934988702239     
   7.08759513742436        3.15901517890470        3.16465176221055     
   5.33346226239912        2.82751804056763       0.653524484921974     
   4.99073394181399        1.13480817105956        2.98266300029246     
   2.79960737778150        2.70877751450925        2.22819001377358     
   1.21904805352753        6.66439408126636       0.489619068036754     
  0.962404751587030        4.89231959836253        2.76666758041433     
   6.86299097088459        6.93185835551408        2.19399495128658     
   4.53280509949691        7.39808870920696       0.581913414077409     
   4.69926219515469        5.09767723458111        2.32509782511899     
   2.84005359303789        7.13745053688334        2.85869848914911     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.277060635883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.145178153910641      -0.237719795144768       0.217837719084426     
 -0.261595459346044       0.551025723732539      -0.533002866202627     
  7.250241334065419E-002  0.354735346190701       0.233435660398401     
 -0.106623142414228      -0.434726609240811       9.785985203369640E-002
  0.283227055863279      -0.586067966447188      -3.799943072260186E-002
 -0.562898051265542       1.613619297150358E-002 -6.316500308785621E-002
 -0.881461282326214      -0.196734856840917       0.499833744327730     
  0.672200984164846       0.392351555264783      -0.432319623906366     
  0.246914735617856      -0.518497363317436      -0.519573763408882     
 -0.614959792511451       0.285797283230101      -0.194490981394058     
 -0.435847634722448      -0.344605984309286      -0.298416964181969     
 -0.528199581200308      -0.578692242200618      -0.517338809617517     
   1.16123063373818      -0.685558821014650        1.29373054804782     
  8.692659899611126E-002  0.358885277698868       0.245478802549717     
  0.678088616333303        1.25791874697723       0.526583390357539     
 -2.243066761696344E-002  0.949374430442725      -0.226648709491176     
  0.658477838086021      -0.217874921164867       0.350723430324865     
  8.474835081731179E-003   1.15183041154405       0.194702813474962     
  0.796477305870086      -0.778113383303320       0.227285200069125     
  0.402012858924402      -0.549606712307742      -0.267290563398093     
  1.950276994883008E-002  0.791356196108392      -0.573474086386334     
  7.007298516744472E-002  8.864758383636138E-002 -0.231795478321412     
 -0.487031453075935      -0.358404345759232       0.302937475999919     
  0.382682225052360       0.700971944271109       0.609050630031030     
  0.568294690306414       0.506498868916508      -0.456348463894920     
  0.338790301090750      -3.137609345049775E-003  0.290889913730666     
 -0.480499704092637       0.828107159294544       0.692425787252068     
  0.729230901643515      -0.527173793842505       0.424359157054868     
 -0.996086607523705      -0.481615258777000      -0.899232014837265     
 -0.942598086256323      -6.207808132516824E-002 -0.408694161171689     
  -1.68238311780128       0.165774387912378       -1.15869074885910     
  4.732981854501142E-003  0.228748697752675       0.466911461159102     
  0.324640587177461      -0.621350050277155      -0.213699725835244     
 -0.482720730841150       0.546040678798894      -9.701550239088097E-002
  0.226716813104866      -0.579863117492730      -0.434330725138402     
  0.303692521121418       0.874709182865076       0.360096169292344     
 -0.288117819576449      -0.283753084885773       0.397824077086634     
  0.444375305895746      -0.166209908929284       0.230379582364287     
  4.831193739679471E-002  -1.74211319902393      -0.146295459963539     
  0.112904251008287      -7.757793394690948E-002  4.788800186584277E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.08970262262409        20.3170929775376        31.6403989426088     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.17222880896790       -11.3527693404602       -11.2092929612752     
**************************************************
     Configuration num.    821
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.658612348432086E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02106976278417      -0.128035532251202       0.233280336891628     
  5.145275754691555E-002   7.89952759646916      -6.147262434400608E-002
 -3.767643885696593E-002 -4.307132222127745E-002   8.01560613494405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75330141678174        1.05159628751937        4.58094262815087     
   2.79091108918423       0.881993825326355        4.63734484947911     
   6.95825604197795        4.87403329750257        4.75162439570031     
   6.60489719540345       0.620284182004183       0.641272960617066     
   2.79096243494898        4.95273984731360        4.47343138427131     
   2.51381596522955       0.763743954364461       0.620833658439633     
   6.47076584675747        4.71221109759978       0.657737966542760     
   2.56092973758971        4.75045635588685       0.499324530474002     
  0.626949062607252        2.84051566613633        6.50738669501019     
   4.59238797498013        2.76024319392892        6.69911411662489     
  0.683844113718274        6.85899600512605        6.44122025717960     
   4.59030431952831        6.83101000170183        6.65724167369118     
  0.705520397212534        2.97665461011206        2.46584335053037     
   4.66457689049183        2.91381932073386        2.69072064827074     
  0.625648203829643        6.89195842526085        2.40843975518946     
   4.70807909443620        6.72050635380939        2.66655793802079     
  0.898061536981766        2.66188523469238        4.57493993033647     
  0.299242501165241       0.895004426848535        6.67790123870995     
   6.60327274251144        3.04343861809388        6.35057803695169     
   4.23675698461244        3.07325525432975        4.66051948306440     
   4.89216508645446       0.765537061919506        6.35261545997800     
   2.72633554541563        2.42164974551961        7.01177381536424     
  0.385395711383808        7.24978288443459        4.31313065166514     
   1.09361562685075        4.93223392810852        6.11561097309076     
   6.69175494891334        6.42186599409360        6.87122097442435     
   4.78423761366903        6.44922152945162        4.77431616232752     
   4.35467231636176        4.78603797622163        6.97230767284003     
   2.65039043366629        7.12959807954091        6.33299078202365     
  0.383471367436575        3.31307300402951       0.362226393393837     
  0.342189169215225       0.979380210926216        2.04914353143633     
   6.82777907895394        3.04890046557925        3.09890649628395     
   5.20656687421451        2.58611336592589       0.742212311530466     
   5.00437594682610       0.824061694555726        3.08451292958065     
   2.41571886229944        2.54954209486947        2.06717554223731     
   1.04418725910507        6.61527596682908       0.478476972654631     
   1.03868932231360        4.92742831650531        2.57749474011108     
   6.61566172530138        6.32538123826570        2.54020189017294     
   4.45540821389282        6.99176573959725       0.552473015007598     
   4.42985004031311        4.70746442008338        2.30214378261808     
   2.82453471900939        7.11748225409467        2.75842974254491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.211471529154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.281790361228395      -9.766512582632599E-002  0.962918941419026     
  2.807840716701533E-002  0.422077776973478       6.124664288749209E-002
 -0.612458068866106       0.187559824040794      -1.563870209214490E-002
 -0.170100622745219       0.696558498892816      -0.217477739241684     
  2.439547979415592E-002  4.568055682228485E-002  0.464553204915363     
 -1.031055199242367E-003 -0.473776665432288      -0.243800997652904     
  0.252288268115263      -0.435248066096739      -0.355556493674216     
 -0.195666031258811      -0.155505401117406      -0.120415611989669     
  0.187965898676952       0.618918413245325      -0.133549964814636     
   1.00103042938042       0.347321722629531      -0.192154526658328     
 -0.210945107079360      -5.828251741524023E-002 -7.966502920080204E-002
  0.863808515560406       -1.79394317130656      -0.640995722059727     
  -1.91008393234440      -0.620866712520923      -1.500987641287951E-002
  0.677667413945683       -2.27810699136253      -0.110737248572685     
  0.769482612980087      -0.114650124085031      -0.160779232992700     
  0.178716796816708       0.600168813070471      -1.248662537218666E-002
  0.629662234500587      -0.407544538627155       4.272391985675491E-002
 -0.127046818903615       0.281423085334969       0.684408704996397     
 -0.392125960761792       0.226648603203246      -0.106048882407862     
 -0.337352931026870      -0.134613612260294       -1.25645853475964     
  0.235475288951969       0.621109562287862       9.396432349233128E-002
 -0.386522164880841       0.478976468248309      -0.307730167856294     
  0.246114329049431      -0.513502643595132      -0.322004661460993     
 -0.609493966916547      -0.726799828197082       1.230526269245892E-002
  0.352522404841827      -0.159661901674613       0.490644346274531     
  0.133636943831599      -0.592937364274489      -0.563140636827829     
 -3.903913570972113E-002  0.139927887351266       0.119936184693147     
 -0.414738427209138       0.196250104291215      -0.323905204374572     
 -0.242371929755786       0.203051232125206      -0.346432363612972     
 -0.389941683783130      -0.985333422037573       0.190311406044567     
 -0.169768690499512       0.619604817795291       0.105390775211078     
 -0.308482733001424      -0.198286033579330       0.457800475333253     
 -0.651473163018599       0.890202994950293      -0.698306640666829     
   2.42824587713364       0.583762821791340       0.574192836556275     
 -0.466493453360652       0.394852908702887       0.890801007206051     
  8.476575907443644E-002  0.489686554997803        1.14284191597986     
 -0.187345513171155       0.289499500145306      -0.593861686910036     
  0.402475371644133       0.715904132743501       0.165215604385243     
 -0.587433614090183       0.783894079730687      -7.957062288573884E-002
 -0.313222177067606      -4.345272806488083E-002  0.454026195051904     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.09322326426619       -7.55608851874151       -19.8293941464453     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6680696699422        6.54154733703224       -5.67191587530296     
**************************************************
     Configuration num.    822
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.676703617468707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02791355382712      -0.129009627900348       0.223633897968701     
  5.145275493102733E-002   7.90255512786049      -5.726903035243214E-002
 -3.767916220440277E-002 -4.307443552440311E-002   8.01618552304472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74962757900495        1.05801411283852        4.57608407181934     
   2.79008879538117       0.882554821560653        4.63438118855991     
   6.95410244448015        4.87420902870689        4.74172193132938     
   6.60180637218091       0.629479942698098       0.628043523734963     
   2.78472639716418        4.95344688686446        4.47075320275726     
   2.52572819575909       0.756948868941130       0.621947627967200     
   6.47583908499241        4.71173671358158       0.646702727008123     
   2.56409072142130        4.74460157108888       0.499446330983561     
  0.635593690307099        2.84610813568644        6.50135330649929     
   4.58215821906826        2.77787675431379        6.69947500390758     
  0.677968046979543        6.85371000246191        6.44269092234207     
   4.60817995297133        6.82676290719514        6.67064009592424     
  0.693245030002187        2.95922655579225        2.47261450356459     
   4.68042663037828        2.90907779622776        2.69259978364902     
  0.633603109593374        6.89294743501319        2.40356571029068     
   4.73269450639019        6.71699540367835        2.64897580199643     
  0.877557935828430        2.65318084165028        4.57725763295270     
  0.298823237828321       0.889248881654798        6.68294303010209     
   6.59417578709847        3.04676907403953        6.31378032603792     
   4.26136606047256        3.09975754416666        4.61607362672237     
   4.87879201125097       0.750909264440781        6.36678443768622     
   2.69636791064941        2.45475584459540        7.00367017082073     
  0.377185045582364        7.28759382696380        4.32870057342497     
   1.08485177043712        4.93853188910690        6.12261336741231     
   6.70803778819335        6.42496618782959        6.89778254973217     
   4.80155103880489        6.46205640010218        4.78417492168770     
   4.37263397846699        4.76725742798915        6.96554028486022     
   2.63342178329067        7.13128281334499        6.35316015435690     
  0.415068604593203        3.29518401389102       0.351429954551279     
  0.285127061321790       0.990803077321867        2.06599521688544     
   6.82923600943645        3.03286465819168        3.09157664139680     
   5.19965681707966        2.57890141072157       0.731461246765789     
   4.99542636863008       0.838849165895176        3.09141101587324     
   2.40175949753722        2.55565870357167        2.06781181401831     
   1.01405323792021        6.64044295295411       0.509639709086755     
   1.06420366493325        4.96431511398198        2.57401051141049     
   6.61355986998978        6.32303993596404        2.51746114732381     
   4.47747543444496        6.97639751106147       0.521217775059020     
   4.41799840720020        4.70694721717771        2.31243258663614     
   2.84016950846088        7.15932218108582        2.75725494282537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.263554652447     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306903782287486      -0.191983465857001        1.04643886194278     
  2.968065486032597E-002  0.292829785072254       0.109744064324407     
 -0.658203452855134       0.210683382279660       4.336822565006990E-002
  5.099053740444858E-003  0.594157740738897      -0.269075373625516     
  0.187311845970725       0.147291344419642       0.404319365648484     
 -0.141003815759058      -0.323374494545028      -0.323309936465211     
  0.298529666822027      -0.470523012507783      -0.373186673292538     
 -0.318135185996541      -0.124892676067048      -0.112650875266553     
  2.322294509542615E-002  0.411154771714207      -5.528833139610650E-002
   1.00354296517177       4.486472818138216E-003 -0.385213222263824     
 -0.202665258116477       0.186325770268016       5.430075049453506E-002
  0.631256105851471       -1.84333285339579       -1.19107543608039     
  -1.79837684034390      -0.265573528208402      -8.785811306954978E-002
  0.592011813950255       -2.15263674856895      -0.270484304968479     
  0.481908335902531       0.239350819560741       0.225490539703605     
 -0.236073921477589       0.763507802620365       0.235633015966308     
  0.769035549142113      -0.271819762868671      -3.870792243297880E-002
 -0.144018877715366       0.390829690247390       0.690148341002544     
 -0.214205606674995       0.230763164113398       7.892973455875635E-002
 -0.464326879143746      -0.216657787227907      -0.935190347638338     
  0.213309524384827        1.06437706930682       6.841428846132379E-002
 -0.117572455026146       0.359669381063726      -0.298860683023749     
  0.337867083104708      -0.779548354341196      -0.535089857420154     
 -0.574288704737696      -0.779432525370558      -6.003218598693894E-002
  0.339927759061416      -0.255432487360892       0.341999690310413     
  8.568595087418711E-002 -0.677829587777334      -0.663453260027381     
 -0.114163109536346       0.285102961973619       0.199360460487245     
 -0.246657296331229       0.150101692423961      -0.361362579171079     
 -0.508696227457000       0.410169934352776      -0.216180634326368     
 -8.833492211282994E-002  -1.14436149338759       0.136378088887606     
 -0.163320391196985       0.879454872119601       4.213288728185986E-002
 -0.310957876927917      -9.751859253525635E-002  0.668737092748805     
 -0.640974590098310       0.755308949048090      -0.806422969645928     
   2.48498098592154       0.401039735693143       0.521315127455980     
 -0.194099828142274       0.256687240341338       0.508196548276491     
 -4.600107189841224E-002 -2.061509522383994E-002   1.18218303477021     
 -2.000442916626903E-002  0.214448170130586      -0.506219669731653     
  0.243797722725119       0.745766635823287       0.810373289195049     
 -0.524277253304205       0.778083603820118      -0.210655818133172     
 -0.267160459518764      -0.171060867680410       0.353674762631667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.09954718212135       -11.9957379065089       -16.9185979100016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.0584241397923        6.06845534332701       -4.06732685825525     
**************************************************
     Configuration num.    823
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.676703617468707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08682252219617      -0.135983715790700       9.891451379251145E-002
  5.119869292943996E-002   7.90963010417326       7.007474941928875E-003
 -3.770181000878792E-002 -4.310032626434120E-002   8.02100380962013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70353192541026        1.11004295097893        4.61051292174367     
   2.77239275711692       0.927861663539280        4.61085693688885     
   6.85275171608314        4.93156225744865        4.58698261550619     
   6.56108340723424       0.734922197240677       0.482329124424639     
   2.72062123622957        4.94027351960119        4.46444133090776     
   2.67507829755918       0.708744191831446       0.573820255825018     
   6.58422995160439        4.65406446847480       0.566920568543663     
   2.55491844393257        4.62017428850963       0.563034322286232     
  0.610121064393776        2.92167429042782        6.47721407094906     
   4.67271118523059        2.86550642089402        6.49264669474897     
  0.639234934223860        6.90360233265459        6.58419340498926     
   4.77611171326238        6.68492708701737        6.54782962432632     
  0.638638086188066        2.85699633760503        2.46725223508484     
   4.65770574437452        2.87068364615463        2.54167647532650     
  0.675766727893615        6.90214079185684        2.59583379861471     
   4.71546347128882        6.80959524054354        2.53775128090432     
  0.932261030554681        2.36911293675815        4.64686662805353     
  0.344677253610615        1.05448003658670        6.88379865860181     
   6.59499494044478        3.00454034266408        6.24222855880719     
   4.27410377304904        3.01646187768214        4.45228194511867     
   4.88759589149669       0.761292054291603        6.15960845284311     
   2.75861932930701        2.71129328873392        6.88461701893209     
  0.237973144244219        7.10014088699856        4.58754549691564     
  0.803246660913830        4.79895717858287        6.05678068878044     
   6.68703422468070        6.51421459241626        6.87780409617330     
   4.94478787798342        6.34331504751090        4.62009750954417     
   4.47960263665178        4.78382051253778        7.09362737262313     
   2.67819599534870        7.01596227507590        6.23135637353099     
  0.359293420197780        3.37589189210208       0.446665302142870     
  0.101966290539498        1.01439722860751        2.32657989430167     
   6.78328722183368        3.16779664074971        2.88163833352583     
   5.05380460476735        2.53700653863377       0.593014656645259     
   5.12556264148284       0.708666176238554        2.93406894400772     
   2.43677667774537        2.45739200626778        2.17499767464564     
   1.30525686565412        6.62973855545456       0.634204261791028     
  0.875424525456687        4.86045796312033        2.94148360216533     
   6.60727934198068        6.42399977147103        2.19354158153166     
   4.51839192831198        7.32256916502708       0.352549855243076     
   4.26208806228523        4.86481006608479        2.16160966328390     
   2.74182491106018        7.17907877870709        2.80823722061641     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.196899468880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.00824072291236      -0.865012464219750      -0.409803330604628     
  0.145288525241202      -6.121581989369436E-002 -2.976645895317456E-003
  0.661827985754829      -1.992653918255207E-002 -0.182982807093176     
  0.523820454113386      -7.831841784831173E-002  0.729056141221388     
 -0.243407934842066       0.257111232720714       0.541989373768761     
  -1.03286224017250       0.624419721902118      -0.761295551779405     
 -0.317036930182949       0.148747143362201       0.314781463007657     
 -1.916098490034043E-002  0.163424382708789      -0.641945365120980     
  0.328581496277711      -0.278678435408825       0.599617553292435     
 -0.562478685747993      -0.442993325668237       0.795591410437456     
  0.478751433488604      -0.472091991530282      -0.270832616106435     
  -1.33292400393880       0.906220746857101      -0.228089917589866     
  -1.51753129897114       0.465512903934446       0.652641411148868     
  0.453907438005553      -0.658907247470504      -0.244463907682243     
 -0.580574304901081       0.182740592718996      -0.218441797986101     
  3.903579563120315E-002 -0.604631602101403       9.591452550917557E-003
 -0.113458445701270       0.610515323256616      -0.461849626204439     
 -3.427263608480654E-002 -0.615705396447099       0.432219718677760     
 -0.193219589626887       0.351243268046191      -0.153389197476857     
 -0.193314087397915       0.324028982288276      -0.122818408737734     
 -8.537191054322042E-002  0.110682220796889       5.192074313528828E-002
 -4.056240892868994E-002 -0.380095713937031      -0.140329492057892     
  8.513176976894946E-003  0.280251295907930       -1.23125480507870     
  0.225982580013474       6.811999791509846E-002  0.178222171432620     
  0.733903431217796      -0.154891816490787       0.486283483933839     
 -0.335205913276419      -0.589760331946982       0.943987772614240     
  0.241958159206428       0.782878685128970      -0.608224971863538     
 -8.004074825917583E-002 -0.221777679674606      -0.134184196444828     
  0.132350991906855       0.113765603956029      -0.448872300286247     
  0.268447510469315       -1.43205678673551      -0.552845735101487     
 -0.148142421126903      -5.976902951117369E-002  0.185136128718409     
 -0.117690591103850       0.165755503072987       0.577247661850280     
 -0.938973412531634        1.40422335193406      -0.612462916151159     
   1.40556020740702       0.451252362866322       0.125609338734091     
  -1.19318119845979       0.238282914346714      -0.195506662557020     
  0.629068169541079       0.489869672650429      -0.233869491973296     
  0.338196419978767      -0.247288505736747      -0.117324713215542     
  0.683131830134108      -0.728920278364451       0.248875776344250     
  0.190823265885527      -0.344408571216093       0.520375054899786     
  0.621107744477370       0.105853253571168       0.586829210093219     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6938763767910       -11.6183507172726       -25.0013477046276     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7609822913293        4.53392090674197        8.51281558963820     
**************************************************
     Configuration num.    824
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.676703617468707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08707614224622      -0.134035163951633       9.418829613841462E-002
  5.116946110131892E-002   7.90803544291757       1.105907372498184E-002
 -3.768845237570454E-002 -4.308505595387541E-002   8.01816199311837     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70440521325250        1.10650515653614        4.61498226178057     
   2.76964282444442       0.932817539849799        4.61215348656459     
   6.84709060513876        4.93836237748458        4.57540619872786     
   6.55499494793429       0.740790798599778       0.482032902498329     
   2.71355278432443        4.94070354284887        4.46939721368257     
   2.68197179064591       0.710844930056913       0.564257121967670     
   6.59053663075252        4.65108212880203       0.570588749939387     
   2.55106496241622        4.61018398312487       0.569497468172021     
  0.596714965972799        2.91551975391039        6.48761506015259     
   4.67680464675819        2.86726096619874        6.47578037819184     
  0.652573068063552        6.89927037310528        6.59432317315643     
   4.75660105514803        6.71299563729871        6.53808774927765     
  0.623647274471234        2.87007872420973        2.47173799449893     
   4.63507463473968        2.88260709199364        2.53736948067427     
  0.666239932534355        6.89216506654154        2.60753900618136     
   4.70402008983834        6.80209313619612        2.53782854407944     
  0.912287171925360        2.37478395197110        4.66275736038523     
  0.368600708521657        1.05497033669160        6.89321288993740     
   6.59049266094585        3.00899571822884        6.24656641213804     
   4.27437638556406        2.99683603743129        4.41992300741059     
   4.90332079320955       0.739501018896685        6.10660836423905     
   2.75600846303084        2.69287396907263        6.89153646729741     
  0.218019326139264        7.10923762068498        4.60058813846787     
  0.823082605070877        4.78730240481680        6.06107896769831     
   6.70879944983084        6.54623238752673        6.86558611573258     
   4.91824024493240        6.32396432698090        4.62383026421642     
   4.48900317354925        4.78453798154060        7.07727018299378     
   2.68821741779952        6.98406668842632        6.18926691215844     
  0.374590853170403        3.38160439214243       0.429521786654730     
  0.142135320325401        1.02030417459512        2.30090913537174     
   6.77482627383932        3.14258894119687        2.86273938758282     
   5.04475087453049        2.54078740081876       0.577606008733704     
   5.13288228105435       0.719174685236253        2.91479009525958     
   2.44209277227042        2.43520337803831        2.16232142802441     
   1.33310832819214        6.61699726480278       0.629387456365532     
  0.853712429208156        4.84894399192131        2.91683944667160     
   6.61144888008458        6.43839196850628        2.18729319847252     
   4.51533704590010        7.33050220591213       0.331189443637566     
   4.27677543407655        4.86892286558625        2.17323261070775     
   2.73436311841349        7.15457385422956        2.81998641395081     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.192872385916     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09461775459674      -0.856214056946269      -0.675368677165214     
  5.429625951601208E-003 -8.533715650940685E-002 -0.193347033142299     
  0.603272059248193      -1.361852120773387E-002 -3.797237226637190E-002
  0.679695723764426      -0.130778589923466       0.803510011142082     
 -0.218332482206197       0.307977381564396       0.569204850228875     
  -1.33157842383604       0.747880029211190      -0.583046303611942     
 -0.389381682349733       0.253893835980348       0.154009645492001     
  8.655147149949909E-002  0.145228264638250      -0.759592345156734     
  0.548367422052629      -0.192610788945389       0.484889939454051     
 -0.743444102024227      -0.341615753877429       0.916762314205257     
  0.367464501873770      -0.487851911334613      -0.350566914576392     
 -0.868849895187146       0.242705562589225      -0.373586114288194     
  -1.14386626426038       7.863399390076899E-002  0.519740965768397     
  0.644956826191505      -0.938307494628169      -0.510936808981906     
 -0.420277159902812       0.383970615897562      -0.463206337820525     
  0.190622453976487      -0.300235342981160       9.668582820465323E-002
 -3.075638773243350E-002  0.550782233437246      -0.524835401689731     
 -0.108623889111678      -0.695414843563112       0.464852201017617     
 -4.114632272544008E-002  0.321259083913472      -0.206118503512553     
 -0.244042959762757       0.429877451545722       0.115298058335230     
 -0.311896367726689       0.361305577886943       0.279923194398872     
  5.521580050234930E-002 -0.347716634185356      -0.296033209147852     
  7.207308901683195E-002  0.152821823266591       -1.19735536151166     
  9.721996719431260E-002  0.165995203754707       0.110733232214392     
  0.431310055919499      -0.277519319589234       0.574085938870919     
 -0.163117878520511      -0.583146200255879       0.805239665847120     
  0.189493014758163       0.853187004155190      -0.528585672636259     
 -0.173403031367613      -8.594853540384892E-002 -1.423617218038382E-003
 -2.637466159684859E-002  0.142422003779787      -0.355599088167310     
  7.108577358879449E-002  -1.40514168581646      -0.445250910275268     
 -0.254789051419749       0.147957104799969       0.229642268404522     
 -0.118285030645578       0.194142178376364       0.779170991802138     
  -1.01497568991213        1.15078133127699      -0.628601766449632     
   1.29857683861618       0.719155919954488       0.305294145407945     
  -1.25935902526344       0.258387989661748      -0.291402781946971     
  0.655282274970917       0.488632354161211      -6.000467531192225E-002
  0.271697419507724      -0.325104424399215      -0.103879084558466     
  0.747476074183941      -0.718616283245969       0.376579379549401     
  0.109004992581885      -0.435833215068570       0.398663679335456     
  0.652418930055361       0.136844637733351       0.618373529061949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6474012623469       -9.61725684726282       -23.4206189526040     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1820668107026        3.73105236869602        6.63839056171326     
**************************************************
     Configuration num.    825
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.676703617468707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18593397446435       0.419319877671643      -2.297591971881123E-002
  5.243174867502763E-002   8.17808992245799       0.115414692559863     
 -3.638167994950964E-002 -4.159116698640627E-002   7.74014810951216     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10406400832859        1.80123092594424        4.52472871811133     
   3.09337709031451        1.53028929612918        4.43421030756759     
   7.29035001053205        5.80697976723734        4.53849946975511     
   6.66405080348129        1.28752976649112       0.713566697609667     
   2.94364423272160        5.69688297492618        4.64207355173826     
   2.58576626316827        1.23815012049265       0.563770744824009     
   6.59645860302104        5.50200272295203       0.685618802003851     
   2.65824054130057        5.06437546529130       0.713532934028781     
  0.652142323723784        3.35159016242963        6.47947288140535     
   4.79889668342716        3.40012435817062        6.54473815893715     
  0.718177667781305        7.45330336125457        6.55759144701578     
   4.90815386304815        7.52467539833604        6.35628154237092     
  0.650740685556098        3.27709240514357        2.57328647743860     
   4.89123433517648        3.43509871514645        2.64873016369965     
  0.869753233891156        7.35784499717642        2.58469179656374     
   4.87699304833909        7.45653334196061        2.66125031097522     
   1.01067452187927        2.95061720137532        4.54575824639067     
  0.171339472838923        1.13843545583377        6.81102546312581     
   6.87570596420326        3.87672278113422        6.08105586391346     
   4.39065129051831        3.82235455967654        4.56584344873441     
   5.01636278841746        1.55409307579490        6.09265384405752     
   2.57523292456232        3.04407376993399        6.74755783078627     
  0.407668487615603        7.69274268296072        4.59334543857891     
   1.16341258569485        5.49494985811852        6.18836783406794     
   6.78993515865125        7.25654739721451        6.76810881932054     
   5.20493136629740        6.82074333238225        4.59172104543520     
   4.37831752825985        5.41728895319546        7.01499250077184     
   2.92886338605229        7.76015239243522        6.06086275309428     
  0.477142405953001        3.75135517712935       0.737750177651853     
  0.388758105415712        1.12697870664025        2.10407602989049     
   6.95237158024731        3.91139262422573        2.90607654003155     
   5.25537782495470        3.19662757301901       0.695925154866856     
   5.29893202494410        1.61556207103150        2.97187847661502     
   2.65444194992495        2.93810952962015        2.28943153890819     
   1.34588716842447        7.13259700979251       0.640507887177451     
   1.20628692904367        5.55186503383859        2.98170969791075     
   6.78544587266425        7.34615038952155        2.43954046825158     
   4.54652493500816        7.87485459633731       0.679141199029017     
   4.53796889628701        5.30506530898617        2.23233338016480     
   3.01797000912999        7.92725762464780        2.95151669648193     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.805070296759     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.045061941193976E-002  0.405376718316021       0.244260320891502     
 -0.625401534751800       0.528829660824709       0.207485431113183     
 -6.920166702935750E-003  6.898444892074272E-002  2.901007393282068E-002
 -0.204194710238641      -0.391192282778406      -0.350726257608062     
  0.376615853481897      -0.150450799664263       8.053987634018604E-003
 -0.117378194722043      -0.998814191152589       0.305550672641123     
 -0.748549389837941      -0.239246780003516      -5.568378001408586E-002
 -0.119896302961772       0.676188464452793       0.123465947093795     
  0.222982311343720      -0.659358872076673      -4.711405111038078E-002
 -0.354167116198546        1.49894465385294       -1.07013770413288     
  0.627972788295666      -0.958576595486195      -0.416612159300866     
 -0.949401555971521      -1.688117920307879E-002   1.76856414573851     
   1.31050483881704      -0.645664476862448       0.696861513457192     
 -0.424063264442805        1.35765607951498       8.167900503957823E-002
 -0.248969011913759        1.35137101894014       0.202334385509628     
 -0.342205385110378       0.224910176217898      -0.388679028965204     
 -0.533945115452573      -0.129292210621198      -0.391113369404607     
  0.546346734357519      -0.425297343863376      -0.168822228378198     
  0.863710783525369       0.566632145519314       0.371179463426325     
  5.428764567026682E-002 -0.911244793917399       0.205379129777084     
  0.510189971241123      -0.446665461025449      -5.058495200234257E-002
  4.603729861617826E-002 -0.132404997008411       0.416983300992706     
 -4.643193714395907E-002 -0.187245601580029      -9.922056455804514E-002
 -0.856887347079615       6.524288064905599E-002  6.258622292634654E-002
  6.543093958127199E-003  5.900456638196291E-002  0.187754959284150     
 -0.660867084742648       0.953730730354263      -0.639929082447124     
  0.904442494396702       -1.13225438637347      -0.857678212805494     
  0.670050773070421       0.570269573778650      -0.118941897357801     
 -0.460092366497474       0.260837994795679      -0.904541626226753     
  0.144519349761345      -0.649160696611355       0.498468106915645     
  0.544821283705173       0.372114781915499       3.997428011825961E-002
 -4.353144895501979E-002 -0.214622987560926      -0.144828201531977     
 -0.337163613894235      -0.685618861938820       3.445953410698844E-002
 -0.201906956066763       0.140165765259066      -0.244566546764758     
 -0.473545834148954       0.411124977776374       0.660975247298636     
 -0.319338908981794      -0.610044310415901      -0.195737352887590     
  0.333941265915047      -0.416629296571450      -0.818136775558848     
  0.797222927392106       0.619701717363782       0.353576543332315     
  5.412980503973117E-002  0.197270178648034       0.197498441322296     
  3.397814730542596E-002 -0.343894934924806       0.217906734513696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8594935711846       -25.8203140875764       -11.1983186500799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.07466845529714       -5.87510834286917        4.55349043633369     
**************************************************
     Configuration num.    826
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.676703617468707E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18383276138275       0.419855419864230      -1.795908986732930E-002
  5.240151037829109E-002   8.17087191669212       0.111875288583344     
 -3.641211325822952E-002 -4.162595803581743E-002   7.74662275052016     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11194848922986        1.80997014123114        4.53409115284843     
   3.09271083679204        1.53530095544472        4.43279253855027     
   7.28675288091034        5.80564455608708        4.54877916205580     
   6.66295875848415        1.29102413491588       0.714101608081082     
   2.94988877457484        5.69942668355482        4.64001794473914     
   2.57131216535076        1.23564834852243       0.563223508999795     
   6.58239193394611        5.50074347973695       0.690561174913488     
   2.65801048632347        5.06304839199701       0.700720721816928     
  0.652320942363264        3.34811240988223        6.48686723781859     
   4.80951540798703        3.39142795551638        6.54746371334646     
  0.729940696063304        7.46010966906999        6.56295337662362     
   4.91273548773421        7.52963446096500        6.35284909733894     
  0.654042238818638        3.26476132831723        2.57818917400683     
   4.89792682679890        3.42323697306193        2.66450683737825     
  0.872299523066716        7.36210031087158        2.59928041949139     
   4.87891539871023        7.46177656863962        2.65132817386796     
  0.999657826282443        2.97674259447258        4.54468382491271     
  0.174199300274908        1.15534565678681        6.82882946519268     
   6.87808389872633        3.87580842707766        6.06230731031937     
   4.39670342203974        3.82835017223190        4.60391780432207     
   5.02325749377989        1.55066607831594        6.11137795208170     
   2.58121162190187        3.02917328506675        6.72872337297839     
  0.416859206133424        7.69023247914061        4.61009565592321     
   1.16551051415732        5.49170892036046        6.19230794480091     
   6.82476620595975        7.29417244774088        6.80155539675278     
   5.21723522207515        6.80535882402936        4.60271780474212     
   4.38850733147993        5.41631844816912        7.02904614842102     
   2.91615873263451        7.75837450068238        6.08670288720828     
  0.483094533856354        3.74720155312927       0.737992619678762     
  0.387202623271771        1.16269152169317        2.11445102413713     
   6.95933840537825        3.92164650310743        2.91437439260630     
   5.24670621285324        3.17286041084425       0.699973572794071     
   5.29119678955011        1.62123938932046        2.97614511872708     
   2.66738005634566        2.96816146338767        2.27395916281905     
   1.34231881270175        7.11100259768057       0.644072214073268     
   1.20215118085177        5.52142088374447        2.98317481267682     
   6.79757098467808        7.28924040870643        2.48961374795535     
   4.56034548016100        7.89926616156576       0.692831738507809     
   4.52499742026149        5.30738058247581        2.28183096156847     
   3.03926171744142        7.88854310860412        2.95917188654053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.726726576708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.741972437774007E-002  0.387111455726001       0.269302104679584     
 -0.632964769837137       0.564541575497062       0.338547869736454     
  0.209212014591260      -8.387876121993942E-003 -4.084097763965848E-002
 -0.206927638954916      -0.458031551142066      -0.368128779310411     
  0.290610183168849      -0.236103159478009      -4.806959605846280E-002
  5.099336984776557E-003 -0.824394070901190       0.231746276925794     
 -0.585729799826147      -0.226320463125742       6.102184443156520E-002
 -0.134182369750768       0.605506447412394       0.324398165196355     
  0.269997840667924      -0.586049274308821      -0.132228742897094     
 -0.426906453889457        1.57732869619526      -0.909562317965675     
  0.570802763325910       -1.14667535762526      -0.336963135859149     
 -0.737465163634487       7.268509031481602E-003   1.94796579726721     
   1.30262603181044      -0.256508698500968       0.524835741570212     
 -0.558093967163076        1.84689148388235      -5.141015724976345E-003
 -0.223573775683084       0.808255964444036       0.145478702501515     
 -5.351905885228984E-002 -6.907791107059759E-002 -8.279942538840830E-002
 -0.363619301713417      -0.354136093184150      -0.374747176157443     
  0.620713830784336      -0.442448148807798      -0.217363826581615     
  0.807652609334439       0.482307938282878       0.583542087674109     
  6.569244272871658E-002  -1.07782675007282      -2.078998867640431E-002
  0.487014564821086      -0.516545730353973      -0.226065859740543     
 -3.646763201567053E-002 -0.155958145380991       0.528628731767010     
  9.301420562274652E-003 -5.736877199827890E-002 -0.253543483585498     
 -0.792478064395922       9.603555731114051E-002  9.424213331061253E-002
 -0.387015453616990      -4.721929033088066E-002  0.114710288939177     
 -0.866762822029015        1.13094128922464      -0.568565808460396     
  0.974370216189415       -1.06631987717594      -0.782000139827454     
  0.759326260609730       0.642537268378682      -0.229175120137330     
 -0.522719451192866       0.251323503534621      -0.921143455853859     
  0.225148637897815      -0.936201890745758       0.556809158648016     
  0.374125140090951       0.237910102796803      -1.897001675550409E-002
 -1.705244449595923E-002 -1.655273264453022E-002 -0.192159010721637     
 -0.219756747879256      -0.967818513986074       0.185128549123062     
 -0.230077031098637      -0.137273611281184      -8.628614171088431E-002
 -0.485786779303225       0.644987235818680       0.725500131215466     
 -0.305259507544896      -0.136621947367217      -0.206075101049461     
  0.205792880033412      -9.281722400406180E-002  -1.10998992833692     
  0.796961991515942       0.512124893422159       0.289568307244725     
  0.104248532354525       6.553710904948386E-002 -9.735008555384815E-002
 -0.279436306288051      -6.792428789170467E-002  0.281843083179342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.5382668118339       -26.6966904307258       -13.8417346532090     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.33348279481999       -6.20999143571587        2.65119347785171     
**************************************************
     Configuration num.    827
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706292040106033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18114888679847       0.420771676962061      -1.283477333450771E-002
  5.236501275372835E-002   8.16243389304778       0.107983766017451     
 -3.644609296817889E-002 -4.166480329508878E-002   7.75385188309648     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11936051283781        1.81921657371459        4.54498526851537     
   3.09027125867016        1.54037593545783        4.43240639449479     
   7.28342163578655        5.80382399801690        4.55943777268642     
   6.66211804492171        1.29393639562213       0.714616600781224     
   2.95539251206897        5.70056200597560        4.63685935230891     
   2.55721779137807        1.23164458916031       0.562663137977029     
   6.56643673951896        5.49858813378413       0.695964048793567     
   2.65820056778466        5.06201739547469       0.688601186042730     
  0.653734445536597        3.34121144514231        6.49496588630440     
   4.81956548824610        3.39130936734341        6.54899570447120     
  0.742938724286799        7.46053218911075        6.56707926913186     
   4.91369682176292        7.53367193355152        6.35934384302080     
  0.664613462711366        3.25105511710871        2.58477849162325     
   4.90082210319406        3.41848340081817        2.67905143673877     
  0.873085690118732        7.36953489336228        2.61438940616855     
   4.88146647279472        7.46747981796149        2.64393575410854     
  0.983434235309529        2.99641850812237        4.53532437091790     
  0.186117392057166        1.16964820243828        6.84612290064316     
   6.89069663988525        3.87906316726420        6.05163994410632     
   4.40467633505392        3.81652372956648        4.64058145471849     
   5.03879500492853        1.53932593549457        6.12989641625034     
   2.58637626686098        3.01056539673728        6.71749042402613     
  0.424145756324187        7.68419130699013        4.62522025896738     
   1.15482667484393        5.48795352102578        6.19744140691217     
   6.85584281218706        7.33079647286196        6.83676499998093     
   5.21614049878197        6.80768611939792        4.60331171039836     
   4.41448583811672        5.39958381096733        7.03637036465261     
   2.91147163881862        7.76576924947155        6.10953048246719     
  0.479827198268807        3.74345558499247       0.724455390913427     
  0.388131651231152        1.18399571133411        2.13173761938698     
   6.97240573784777        3.93638496651797        2.92275640105804     
   5.23561398493221        3.14698544729618       0.700879656388942     
   5.27883501598885        1.61411895778701        2.98177401090726     
   2.67571953340013        2.99631706011616        2.25749268421855     
   1.32938050055445        7.09596662291183       0.658356493646471     
   1.19416866769318        5.48897118297131        2.98154689288747     
   6.81272871607982        7.22780588921938        2.52388863804473     
   4.58437841692367        7.92969941119788       0.709474696889056     
   4.51317755141011        5.30718732323703        2.32833647752330     
   3.05303710917570        7.84847870597525        2.96934350624053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.796285324694     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.139872763227232       0.353080431739904       0.282407280682965     
 -0.562322607840111       0.547786736579022       0.459516989331921     
  0.317222365250432      -3.881617173937845E-002 -0.109659587133151     
 -0.184771679742703      -0.490544739756858      -0.410454341732956     
  0.211546739029822      -0.309447138550869      -0.120102547113935     
  0.126782382796530      -0.672651144811891       0.165729096865140     
 -0.313292461834416      -0.215928810507415       0.163735867381381     
 -0.214240307443557       0.538252389818281       0.474379562397535     
  0.304571097027950      -0.515847127491351      -0.236024461801690     
 -0.398386257757322        1.33064077837713      -0.708300448606450     
  0.455036584379880       -1.22737667597304      -0.183102385616743     
 -0.485736799540522       8.406305052242599E-002   1.93761892676888     
   1.15403451568034       0.200974606550119       0.187778136422613     
 -0.552033367201296        1.93781466684229      -8.004699059173953E-002
 -0.219222991560135       0.255349307418012       0.110608456619528     
  0.239877340057701      -0.278612603271106       0.210936701068854     
 -0.135147686845002      -0.539011438219583      -0.210924903224400     
  0.680940912479493      -0.460850504623655      -0.277111470793859     
  0.671200024648925       0.369188575364440       0.732548079484937     
  1.011582639437014E-002  -1.03910582130732      -0.290416507031639     
  0.433789424613744      -0.371117186559870      -0.348966876047624     
 -0.119129173823452      -0.116228166665609       0.586687870249963     
  6.684257169457097E-002  4.510617576399074E-002 -0.363646552263305     
 -0.581074792216890       0.129188443026935       9.355753974060847E-002
 -0.713721453581844      -0.176064942841763       2.289509921192257E-002
 -0.926510894888139        1.17502887530346      -0.380546871719089     
  0.864282403235342      -0.882343183475026      -0.666775075011258     
  0.737091503098578       0.571432382566126      -0.252655165613044     
 -0.464448582617445       0.192167757594652      -0.705805316808110     
  0.274885012122937       -1.06695967466252       0.573349297268775     
  0.156120143414896       6.161790525440269E-002 -8.194141821065519E-002
 -1.778562395397616E-002  0.207465120901053      -0.176880870734592     
 -0.119762933248735      -0.967255170551763       0.274648455017414     
 -0.241725441170448      -0.356503057287630       4.438223750147766E-002
 -0.392734296608226       0.768394374219511       0.603891332187857     
 -0.204663397950886       0.254237296341891      -0.158457245260940     
  8.247491886699381E-003  0.229280600618060       -1.31190769508963     
  0.696427492223827       0.319844426829572       0.199239542874789     
  0.100034765680358      -2.405652889151759E-002 -0.362141302906806     
 -0.531371117948778       0.163339266814049       0.299841696276047     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2098204554785       -27.2951231404467       -16.0632356297306     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.91193045963357       -6.79119191761010        1.13726521203055     
**************************************************
     Configuration num.    828
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706292040106033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06477558487903       0.312599147167104      -8.046156172824781E-002
  5.266220465414523E-002   8.19314821250204       8.692476397939072E-002
 -3.622903876810969E-002 -4.141666913775061E-002   7.70767392594181     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17491241130128        1.85230132519540        4.35598310400578     
   3.17075320336122        1.64866313035539        4.44949385129129     
   7.07448201894717        5.93790548272575        4.46348122412574     
   6.53425584640564        1.33256434906948       0.560859769796911     
   3.00560078850315        5.84275850428851        4.54645418338894     
   2.43727104404682        1.21377648139480       0.587579717633582     
   6.56076846113285        5.58923186424965       0.632504408312431     
   2.61849623849493        5.26146976174384       0.655730207602972     
  0.763301580312804        3.38947782093103        6.39792578804420     
   4.82093804387191        3.59274794820225        6.36488902833712     
  0.753149711651004        7.53115720418099        6.42112732488636     
   4.79532517940001        7.65742821535050        6.47389605256137     
  0.814767144397859        3.41585076972584        2.53034110146927     
   4.91574241243153        3.56962071906323        2.52286240846349     
  0.844773115343351        7.54422516892926        2.57499097783271     
   4.85013688534439        7.76219575299682        2.56732747805401     
   1.05153808557163        2.97741773382100        4.47406029198285     
  0.317467928936788        1.23835541755897        6.78255036434349     
   6.91794560885411        4.01255444330778        5.86297656457629     
   4.35529450724547        3.74168462572454        4.47404708664917     
   5.16744000174195        1.64543206413919        5.96697181212632     
   2.63901345206726        3.21862957760780        6.74926979343361     
  0.469145871924977        7.82041303001235        4.56222372899051     
   1.14063609203229        5.55940016861108        6.05717298746561     
   6.80343926101605        7.39388873691594        6.72753802798518     
   4.92811546865028        7.23474903524922        4.48884218440398     
   4.42404978558433        5.52986318227903        6.76194846261187     
   2.93430372378265        8.04821577016044        6.10407855022610     
  0.525496460823761        3.89813633527228       0.595264915838445     
  0.358529104404822        1.29178550128351        2.23670549848400     
   7.04983046178631        4.22973543176304        2.79545163191018     
   5.39225223153929        3.39865006230550       0.500789686479865     
   5.19438848055361        1.66668775458243        2.81310068655398     
   2.65574883360529        3.00963728494742        2.30166823371261     
   1.15840443871504        7.22536599063882       0.621586771814624     
   1.32477675542076        5.71233615109009        2.81780027727720     
   6.78744704027116        7.43773216605931        2.24204645254516     
   4.56027492316505        8.16319793906033       0.625572501556096     
   4.42883989343620        5.31401396102873        2.01079515475033     
   2.94847617147616        8.01850440357781        2.74083767274130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.189144183030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10376622348227       0.615643435544418       0.651242731077882     
 -0.588891348943769       0.137187722376652      -0.270484742910903     
  0.406999782765167      -0.191995757770144       0.195681781161115     
  0.977451940137691       0.290282094523154      -0.627422356114789     
 -0.522237930921543      -0.595707762793728      -0.174487145126914     
  9.986076104929048E-003  0.624700166079481      -0.139112940146110     
  0.567885038496737      -0.360185712172809      -0.401859297020392     
 -0.724255978263484       1.816898978438195E-003 -0.684190489479587     
 -0.346046143381439       0.562123333820060      -9.745216894503382E-002
  0.222584114360939      -0.353956218602238      -0.230909992079970     
  0.459693659886726      -0.604887190982183        1.04754685525558     
  0.454373176638668       0.156020742799015      -0.855457451939614     
 -1.412305674731936E-002  0.263082288110965       0.165474428322656     
 -0.509204803202965      -0.320970083188772      -0.344217249839521     
 -5.978856208079261E-002  5.749388532817609E-002 -8.298798742372723E-002
 -0.260281366979831      -0.276482759657456      -0.102923839200191     
  0.226950589437655      -6.432216630996591E-002 -0.136010163977161     
  0.314188469472000      -0.159820885761350      -0.346243791919547     
  0.338973886596312       0.158543467899283       0.308965256773277     
  0.144480121384129        1.00541402318997      -0.493236324052150     
  7.472012247972487E-002  0.212314723973846       0.324887591916454     
  0.328925437106822      -0.676788566347222       0.140254956203148     
  5.184489506577488E-002 -0.508368219021713      -0.765612649587271     
 -0.167491913805579       0.872913969520827      -0.230487794657865     
  -1.38864401804236      -0.144273602393999      -0.192772750271204     
  0.900305005881809       5.637672229650029E-002 -0.418404149206672     
  0.346669051202498      -0.197607178316800      -0.427295553111858     
 -0.309981875969313      -0.421226998739419       0.408623980732850     
 -8.343669194966571E-002 -0.178526426014809       0.512293128470041     
  5.545229518950857E-002 -0.571074942401028      -0.236548874636286     
 -0.654022029518814      -0.355293467149868       1.230269485002244E-002
 -0.186772794465272      -0.392308005677573       0.789494224458204     
  0.369393569087841       0.250480701737844      -5.769100916536829E-002
  0.349303751661626       0.140063876475071      -0.750997998166678     
  0.190225639003432       0.538248009221810       6.069632309458006E-002
 -0.427104511645198      -0.384954340828453       0.530383529116784     
 -0.736814994076046      -0.181252057082341       0.312847038081019     
  0.346506742280576      -0.273975120847361       0.586898497894149     
  0.858894945220011        1.11267234586650        1.43724447798511     
  5.847735489870695E-002  4.197489333049599E-002  0.596542118527322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.1767937966323       0.319167064484942        17.0455435656620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3134316193983       -6.94268958930747        6.86943771267633     
**************************************************
     Configuration num.    829
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706292040106033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06236114340245       0.313977010879742      -8.225934318274891E-002
  5.263323233164673E-002   8.19011061727565       8.891755843306225E-002
 -3.627372152174625E-002 -4.146775000786341E-002   7.71718011508890     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17677402611399        1.85727994235463        4.36039208632704     
   3.16473043555163        1.64936098783804        4.45733525234233     
   7.05915620086743        5.94126042072089        4.47358799461665     
   6.53430066786054        1.33831937387368       0.567223406401402     
   3.01956784610923        5.84037436848791        4.55371587073849     
   2.43697627955606        1.20436557473756       0.590237048472516     
   6.56020731395852        5.58484769668694       0.635831653267563     
   2.60730711398218        5.27072584032235       0.661099667755182     
  0.753641714962058        3.39797911520460        6.40035576527819     
   4.79403169325425        3.59540639260086        6.37451613834148     
  0.749494243339602        7.52958875570091        6.42350149034751     
   4.79599157013644        7.66522998017731        6.46714369902605     
  0.827249200541697        3.40979392443229        2.52643017797207     
   4.91106944056564        3.56216788097298        2.52848450410890     
  0.849092123703733        7.56348113397064        2.56940826691591     
   4.84447875267864        7.74605570269685        2.56451652501616     
   1.04761434911069        2.97437978399384        4.47529972267659     
  0.323417819587928        1.27220332277324        6.82693969684095     
   6.91337384702045        4.01174402810863        5.85267725942193     
   4.36921787861048        3.76313088952718        4.47172278619077     
   5.16671374704335        1.65098396490060        5.95213337803684     
   2.65479453132250        3.21203055982660        6.80049528851883     
  0.480776994954694        7.80633439821559        4.55765633609118     
   1.12432078729514        5.58431113606586        6.04776944529663     
   6.80639851920389        7.41680231279294        6.69605261931727     
   4.93780638170717        7.23709896610156        4.46630305573041     
   4.43811226475289        5.49947856817655        6.75700592143293     
   2.94114982229346        8.05099345032908        6.07794945993951     
  0.509841067909938        3.90096805628993       0.583244600965953     
  0.369487948125994        1.29616558270796        2.23141456407650     
   7.04549475575131        4.23677085142846        2.78993246780499     
   5.37869615840184        3.39385003066795       0.480869789574927     
   5.22763688525363        1.67378102396000        2.81285090703599     
   2.63985389983453        3.00592763033111        2.29062876122488     
   1.17265649374694        7.24211987029459       0.620587247853704     
   1.32537573191422        5.72331735218547        2.81564590394129     
   6.76154612529813        7.42620361372203        2.22601706782706     
   4.56461005602866        8.14848368724216       0.611219914207266     
   4.42344407982388        5.29220484526489        2.01855753052972     
   2.92442237416531        8.01652613540574        2.79881951881620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.190078870153     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.14526103774248       0.555843534559593       0.700811572577057     
 -0.460072739104334       0.213816682245486      -0.332460524658909     
  0.507827372583711      -0.209333169509847       3.091662486737436E-002
  0.920220012762193       0.338579063939900      -0.745780227663673     
 -0.736918211010080      -0.477786043166062      -0.325081120900274     
  5.234413163083201E-002  0.797143583143097      -0.212283652499551     
  0.481598285117033      -0.381721339719476      -0.477427136895569     
 -0.594725495609074      -0.104660314993688      -0.685284932195308     
 -8.718722738218418E-002  0.443772840542184       2.134282002013779E-002
  0.439589738603701      -0.556797490711900      -0.365242648481497     
  0.469372526717932      -0.351607424770004       0.999334292633217     
  0.597788409215077       0.163315116694845      -0.939342388033005     
 -0.546466341419531       0.457171905966460       0.206439208218391     
 -0.358828233773974      -0.293897838291604      -0.428265709809105     
 -8.325971340117587E-002 -0.337235262951107       0.184121953734323     
 -0.430685469744966      -8.602226676387495E-002 -0.139330298711818     
  0.354600321719831      -1.988217783621335E-002 -4.183781553673028E-002
  0.357540313512418      -0.466095759555047      -0.597191801040339     
  0.390138033854015       0.150745946260747       0.368235573526869     
 -1.393184220924084E-002  0.834448990197721      -0.465144892317607     
  2.459573579487558E-002  0.194588610174987       0.373509607011445     
 -1.815997068064038E-002 -0.551455602001347      -0.141120138984139     
 -0.100677907196184      -0.246203983876179      -0.685735836602694     
 -4.411260258591573E-002  0.604236761611981      -7.383714768311080E-002
  -1.42771195970857      -0.241369276636414       1.242516635233618E-002
  0.855760815554973       9.747531857853658E-003 -0.168975826741875     
  0.194987288946061       0.223433826717646      -0.340551261519464     
 -0.357393469610751      -0.514898881094779       0.605061196504514     
 -4.882724741277657E-003 -7.286728649707218E-002  0.578183235967530     
 -3.973119064538732E-002 -0.534528542734138      -0.194093299634429     
 -0.520151440082634      -0.419887535647072      -3.751090390177447E-002
 -9.027267730174297E-002 -0.413122087314349        1.03271148827989     
  0.155195379774889       0.143579833593671      -7.452724759718693E-002
  0.671136633526325       9.096982862208643E-002 -0.673169423906008     
  0.124064936019086       0.461370688065406      -2.858156542247482E-002
 -0.387936266901959      -0.418382133952762       0.452175049040465     
 -0.486477738346649      -0.119439253683483       0.319813677751156     
  0.181189192809290      -0.293095127013840       0.803872611826148     
  0.724025749601941        1.32450859482927        1.28799943514546     
  0.456461187610957       7.630006669338683E-002  0.215569809839657     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.6685883389327        2.55595465060513        15.6405734983245     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7127388486068       -7.64561428233526        6.98145360780945     
**************************************************
     Configuration num.    830
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706292040106033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09460074854604      -0.128419565721824       6.853104474118570E-003
  5.089542651469312E-002   7.94793130465482       0.125180689841326     
 -3.693777449380391E-002 -4.222688861764275E-002   7.85845639354553     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01123147459906        1.47602790358480        4.33986065721876     
   2.99355900014109        1.58989464770893        4.41421264569594     
   6.91322322749637        5.44252976843956        4.44838440492889     
   6.63457298311506        1.30320050372165       0.507528588819240     
   2.87838425336296        5.66042119331401        4.48792045057778     
   2.49735233999494        1.36283523388408       0.396702368287398     
   6.59877368314120        5.23078354282915       0.565314797074142     
   2.62083579182421        5.22155477405074       0.576781903970853     
  0.778173368515325        3.36081463485067        6.31012364668814     
   4.72241335018880        3.30527614166870        6.42771666552489     
  0.697674366699851        7.31797462769672        6.48765871060239     
   4.79481026729564        7.36272363359820        6.50423938353380     
  0.748692416748319        3.57784134382700        2.47452624760433     
   4.76863118101734        3.44869659169399        2.52042784605197     
  0.724485328793767        7.30482430189390        2.54066580690412     
   4.75651379190711        7.40894787684106        2.53102142647170     
  0.983999115540722        3.01981505311271        4.47118358380785     
  0.367589001378994        1.49690611292880        6.76925141504144     
   6.65151356284817        3.74432169333129        6.05507357445075     
   4.30009171078558        3.71358419308348        4.39623025361458     
   5.19148887267775        1.34890129937713        6.02843916940227     
   2.84282377725286        2.95934953182663        6.59660136114491     
  0.300946252082585        7.61062295965778        4.51823286986598     
   1.10191335093956        5.40032197896283        5.99458503005683     
   6.67990068740409        6.97598588665425        6.89551302664631     
   4.97000526446598        7.01595245442921        4.54439157782700     
   4.43230699819766        5.47264290985823        6.96839028238106     
   2.76417451729060        7.71808425442187        6.13075601834796     
  0.572533821979526        3.78328730670610       0.340470436337060     
  0.318207213130017        1.13775137310628        2.06803872190472     
   6.94598209708498        3.65980815387143        2.56127145147089     
   5.06685964872966        3.13762696739308       0.553212884887778     
   5.13253754098268        1.59388380705862        2.90386930174011     
   2.58476229051382        2.97226653776256        2.10544917879367     
   1.09601027498621        7.01590395674052       0.605967574128878     
   1.00643866662672        5.47326113763864        2.89769812085411     
   6.67454701424158        7.01939953280610        2.18224544341254     
   4.53275057197369      -9.277173622723147E-003  0.512433508762211     
   4.28570065972298        5.30250224565181        2.21780039020602     
   2.81562474802524        7.76728592035608        2.93596381019957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.507976698784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.340580214812086      -0.101035342786057       0.374248284192251     
 -6.821000008508812E-002 -0.400443801080488      -0.401995443091026     
  2.131745612080802E-003  0.154801552151734       0.350808608114507     
  0.232866593020006      -0.343265671496428      -6.542000143068574E-002
  6.880575994811043E-002  0.125259400867318       0.119193084978738     
 -0.283779828389096      -0.793798762572638       0.823230534645738     
  0.126604581840882      -0.214298389915089      -0.627453428712989     
 -1.734883664373917E-002 -7.457753820211398E-002 -0.640545509178383     
 -0.650601950752732        1.16711446604479       0.989177319620093     
  0.882281600788438       0.865654449504588      -0.491970630917740     
 -2.499180916282856E-002  0.605794512910657       0.154879871384339     
 -0.381642110503285       0.370776499827412       0.418726245569524     
  0.193930196518351       -1.95451674437021      -0.761975073689814     
 -0.490866700478439      -0.479387861848020      -0.343055062461810     
 -4.344899094283299E-002   1.02525896917153      -0.251030623730570     
 -6.994366647070935E-002  0.143408663399082       0.266106934183230     
 -0.307211063676307      -0.271361478946465       -1.02840710662121     
  4.259904869327057E-002 -0.586094714022797      -0.548929109871245     
 -0.166248897443729      -0.245956820957945       0.107760596353154     
  0.403026389270656       0.154720542309571       0.341332540676325     
 -0.260476878847475      -0.502028890304517       4.737119092816065E-003
  1.666888454536767E-002  0.437726983143317       0.180546000860248     
 -0.256442653850418      -0.200291055623471      -0.274245859062388     
 -0.517049526056621      -0.964599311417310       0.412591967933546     
  0.646624581216423       0.246279487900368      -0.597867669316095     
  0.612180220301786      -0.448939903029207      -0.370707715676716     
 -9.070440431931316E-002 -5.145695323459505E-002 -0.640659928447957     
  0.435600455590414      -8.197658377492317E-002  0.360425282221716     
 -0.161587621085670       0.364073665018931       0.867422387248385     
  8.231602818111790E-002   1.75753658644222       0.137925254916106     
 -0.180204232443653       0.256581260867778       0.964699411937628     
  9.623258971124755E-002  0.232109526778365       0.176284076088822     
 -0.130495105279415      -0.288596696375401      -0.258052992289026     
 -6.258334137324076E-002  0.841291307929111       0.422994469744802     
  0.141417451542238       7.234534135739946E-002 -8.510906314573881E-002
  0.319773373043067       4.140660728966377E-002  5.857507554372231E-002
 -0.606399648369388      -0.368575797608130       0.496386196689487     
 -0.422083776510919      -0.103864943139513      -0.283589994117989     
  0.680869026367854       0.106580561011854       0.142781389538274     
  0.553559485919690      -0.516430335701189      -0.460224211092038     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.76996835343869        23.2970108439833        6.52871702254671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.4281199661515       -4.33406161938557        10.3029354263332     
**************************************************
     Configuration num.    831
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.706292040106033E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08909728879912      -0.138167787460267       3.577817219649657E-003
  5.092910229353230E-002   7.95115538097020       0.122438663662481     
 -3.691011757886156E-002 -4.219527151339487E-002   7.85257242616980     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00564224504671        1.46726549502440        4.33271524125252     
   2.99544070557211        1.59270633815630        4.40322960284174     
   6.89781758086883        5.43433329541474        4.43581122000203     
   6.64084951075831        1.29718123233879       0.502356921581859     
   2.87394243516510        5.66453813639409        4.47490094990363     
   2.48442758676887        1.35272975297524       0.383528218300478     
   6.60182482749063        5.22789519530107       0.556558395924439     
   2.61594820755943        5.22046797325247       0.569490482744564     
  0.784873376803551        3.34562365485803        6.29996017237280     
   4.70624523474416        3.30378498882780        6.41593793812807     
  0.695490639922809        7.32069043513975        6.47975863222631     
   4.79265068128549        7.37228600967180        6.49160066468400     
  0.732538348168758        3.60549701936249        2.47101878308725     
   4.76903036320567        3.44591915438090        2.51296254557136     
  0.724876497834961        7.31448789625406        2.54397597743062     
   4.74580662970299        7.41322022647734        2.51934067811646     
  0.991414831236735        3.03445607431000        4.44582716655785     
  0.349354102026624        1.49950280686070        6.74041648029038     
   6.64666303875872        3.77588015074582        6.05803118914519     
   4.29187438703555        3.70506513712343        4.40315852241633     
   5.15592983919918        1.33296010203454        6.02353442618988     
   2.85548273491614        2.97696361089000        6.59727402308784     
  0.291561182574072        7.62072541066530        4.50619568264381     
   1.09740106178686        5.41510221096369        5.97285823811391     
   6.66047809842531        7.03853936583044        6.84664705683350     
   4.96669240177049        6.98576489590217        4.54947561888462     
   4.44161069252074        5.49970727320491        6.97767963161958     
   2.78073587766600        7.68740794950298        6.15060542869086     
  0.545823067089951        3.81365536708169       0.332501620247123     
  0.322773453421811        1.14548433837060        2.06804654304391     
   6.91712700564811        3.63899647588051        2.54381410373742     
   5.06453829174593        3.13849287258045       0.576141057980460     
   5.09032563254353        1.58549519196960        2.90106572800015     
   2.61656404917679        2.93484820089662        2.10080922836802     
   1.11077041958458        7.02353160960939       0.578587403828095     
   1.01815883528084        5.47195635171909        2.89281330264435     
   6.69913765774691        7.00252278966914        2.16825829610387     
   4.50403112806024      -2.221764949645766E-002  0.539059701403391     
   4.28795417256079        5.31141343160133        2.20221506915529     
   2.83510459893028        7.73001249710435        2.93507372235162     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.379986139364     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.411513264825680      -0.116721706850373       0.355807706054717     
 -0.136004499394419      -0.484179162971859      -0.457547787713112     
  2.171314969930495E-002  0.219520625682213       0.398036826040672     
 -1.551643452463546E-002 -0.327744829401738      -5.158223624898370E-002
  0.127137388431685       2.970030275065402E-002  0.216810831882365     
 -8.188780267626572E-002 -0.794140928589648       0.952684310127881     
 -2.767792690042335E-002 -6.359269570861829E-002 -0.827899885389126     
  0.159016661223449      -2.543941591754117E-003 -0.672084882951363     
 -0.721321763416487        1.62234070155004       0.839208289450039     
   1.31749371787143        1.00779292903201      -0.268978255500362     
 -1.933442697147292E-002  0.538616251995085      -4.159161631873464E-002
 -0.576754396165397       0.185209669126434       0.537460845256116     
  0.543734175426104       -2.40102724596894      -0.851439366720208     
 -0.719720320737140      -0.408322772514210      -0.278186240811641     
  1.211608572110738E-002  0.847953760286627      -0.429324240987130     
  0.211014707604850      -8.755041992607418E-002  0.468419837633926     
 -0.384715188714029      -0.372166396641619      -0.773848306593732     
  0.148644150448344      -0.618927011020462      -0.482304797755264     
 -0.305277656129904      -0.466913550380260       8.270864049240026E-002
  0.458340489995332       0.196636727064993       0.146701592910477     
 -0.131759930842077      -0.194393844357506      -7.155449316516971E-002
 -0.404186413653041       0.303335370265782       0.191538665785553     
 -0.155691708911548      -0.165952594450355      -0.217780615918432     
 -0.586372852299565       -1.03552017742721       0.489074909062876     
  0.688718830749325      -6.849509289661923E-002 -0.229570395082881     
  0.638797054362709      -0.274358275783986      -0.552211867931556     
 -8.363577065281101E-002 -0.283001375899947      -0.612239143003294     
  0.440746715321462       0.202533519074987       0.123288850727751     
 -2.899264234621615E-002  0.158794324576192       0.866462082696354     
  8.494173921944226E-002   1.67644355845474       0.105812367329891     
 -7.721318236296577E-002  0.329990339845203        1.04383620720694     
  0.188756072455135       0.180685229626513      -0.235695061773802     
  0.177488319378407      -0.369337341138982      -0.101081005904717     
 -0.442590546490233        1.06658820464730       0.422827818122736     
  4.812466302862674E-003  0.130215373110565       0.221685026619289     
  0.201515521652451       0.389302221573366      -2.277791232488275E-002
 -0.866399468797598      -0.241263554937567       0.485267955880218     
 -0.217028376104171       5.612948048330016E-002 -0.609451250325934     
  0.723860730906733      -9.008352624991636E-002  0.254557995538423     
  0.233925620467156      -0.288443070050612      -0.384564106788085     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.57548795233276        23.7110225219867        7.28238160895941     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.8070169495096       -3.65927966710319        10.1515686623830     
**************************************************
     Configuration num.    832
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.761887643205203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08283644632831      -0.146534449661764       6.084968187752490E-004
  5.097826239321675E-002   7.95606448497234       0.118717071507212     
 -3.688417852704859E-002 -4.216561825282627E-002   7.84705393161077     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99805691271417        1.46005064375117        4.32621461702794     
   2.99654252408478        1.59492155183500        4.39131676613606     
   6.88204597613814        5.42959717631088        4.42423426873718     
   6.64685868535574        1.29153822572310       0.496251901696729     
   2.86955006786375        5.67001875173958        4.46150308135566     
   2.47230587650231        1.34293412137189       0.372465952632738     
   6.60501541018513        5.22812008986940       0.546206434302444     
   2.61041773284148        5.21997387851042       0.560320410838456     
  0.788800940308669        3.33982328907685        6.29228919826982     
   4.69580540406683        3.30763995347399        6.40240388348695     
  0.694703912093688        7.32811785021656        6.46937344601314     
   4.78952350582850        7.38466395660294        6.48135000567898     
  0.718774139760759        3.62556247972610        2.46394064226289     
   4.76630430345937        3.44464991777795        2.50631138043757     
  0.725777483436563        7.32897845154756        2.54470567266954     
   4.73671166723937        7.41853512670005        2.50948670538310     
  0.996826132738840        3.04604117932396        4.41032674744284     
  0.332762131822147        1.49414831699722        6.70280477770312     
   6.63955154485932        3.80422930063452        6.06172803090143     
   4.29211779519934        3.69864731239965        4.41519610856199     
   5.11653237305128        1.31430966747180        6.01711660093142     
   2.86124568642254        2.99946493128686        6.59719659290869     
  0.281116980184924        7.62754350606003        4.49346699428489     
   1.08451946445783        5.42040797476540        5.96183029832419     
   6.65732985073596        7.10229315453127        6.79737027082251     
   4.97121758461419        6.95486186519442        4.54431656758702     
   4.44938468047478        5.52648996689652        6.97618634130037     
   2.79637081002401        7.66347297455596        6.17195165118075     
  0.517068502820667        3.84760626823460       0.336199878530445     
  0.328791206857040        1.17913238260455        2.06775300423847     
   6.88702798540328        3.62651857662354        2.53996006201530     
   5.06217942262541        3.14131691847241       0.593221700080650     
   5.05195060164958        1.57264008767540        2.89612478504278     
   2.64012347701353        2.91241348856203        2.09812018678124     
   1.12462012539041        7.03485873451691       0.546362139545513     
   1.03580309372832        5.47616242462607        2.88705895034690     
   6.71195185380856        6.98479090208711        2.16237663515271     
   4.47163899874627      -3.166523790619974E-002  0.559066739944048     
   4.29964714468746        5.31935908873879        2.18812833397830     
   2.85129280460548        7.69146939277593        2.92835808258886     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.289508809845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.443734087044966      -0.118224441606173       0.335484133152596     
 -0.208179260140678      -0.518068905985811      -0.472077126762561     
  4.490499084796729E-002  0.246565249487230       0.380592055592601     
 -0.225453288921548      -0.295357272171689      -4.083071992769262E-002
  0.186032769512500      -9.484919006152523E-002  0.348891313119685     
  9.992073958477145E-002 -0.728196668508010        1.01392899477798     
 -0.181266813758729       3.074258089070019E-002 -0.907922339673660     
  0.351626818162761       7.719896925029367E-002 -0.658615341339653     
 -0.778813901776866        1.85560535553384       0.576019741912667     
   1.57806233847071        1.07656237552095      -5.612302725178681E-002
 -2.696712535512441E-002  0.432215783198931      -0.259057340572801     
 -0.676220813554615      -4.899154939162942E-002  0.544432342430341     
  0.657810589746949       -2.66204674739090      -0.858078450294439     
 -0.837269488783139      -0.385875224106791      -0.212091717143627     
  3.838984061770838E-002  0.810863827251480      -0.583571709828658     
  0.451851718380237      -0.308374292894408       0.611318891846064     
 -0.440012320295204      -0.414910357520825      -0.355936954525973     
  0.269430819929169      -0.509233403738563      -0.357664963219341     
 -0.404506986178808      -0.688878648603846       9.213272954956518E-002
  0.453957412038047       0.224076585718998      -5.526361052135184E-002
 -1.709981871097641E-002  0.158546185963149      -0.138979584486556     
 -0.697468785125792       0.171537344582016       0.222355859635106     
 -1.408816836774142E-002 -0.121529964106781      -0.129220181676993     
 -0.563804409312931      -0.944430639638506       0.498498083355516     
  0.691038985589772      -0.347644139578056       0.107210020236131     
  0.561164640452528      -6.981305290979847E-002 -0.614065233417428     
 -5.814420282023088E-002 -0.461188351054681      -0.544107487168888     
  0.273576916183316       0.409247397477574      -0.141372156356818     
  0.108881761286949      -7.410491456942304E-002  0.792480207656092     
  9.518543257000438E-002   1.22847041310169       0.106142418202094     
  1.623611734855266E-002  0.383575799425156        1.05974980025427     
  0.264452587466583       0.117165448700149      -0.632065332934273     
  0.404919369700306      -0.362292644051137       1.586229150113210E-002
 -0.586879471592124        1.16592200058795       0.367267985013089     
 -0.124059368265636       0.201300425928456       0.510827717716393     
  6.341321376112696E-002  0.700174601945037      -0.140966614099321     
 -0.935290437412905      -5.591079668476796E-002  0.402060963421897     
  4.761237772124489E-003  0.175865785320324      -0.832816339374327     
  0.679334500237020      -0.256395912776023       0.314543458869924     
 -8.400890387318502E-002 -1.791919974469147E-002 -0.274745014677968     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.60096799054053        22.4226871022414        7.30149443916873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.5701495576620       -2.71747796880683        10.0525127657761     
**************************************************
     Configuration num.    833
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.761887643205203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07592689888687      -0.153530079167899      -1.791607837561139E-003
  5.103152100727867E-002   7.96069685596672       0.113732841616264     
 -3.685180040940245E-002 -4.212860391761049E-002   7.84016553540559     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98869520667724        1.45514144876545        4.31907572635019     
   2.99782250252135        1.59622287395897        4.37682136900483     
   6.86599319688819        5.42635551464764        4.41199135675653     
   6.65165587898700        1.28602403236298       0.490693850605352     
   2.86465595881979        5.67510435548711        4.44659406192263     
   2.46053519858891        1.33272999282321       0.363794493151036     
   6.60752800585596        5.22925210717589       0.533305877860653     
   2.60560139982392        5.21857916760823       0.550474056868794     
  0.789266366056407        3.34271311870908        6.28549168426216     
   4.69391594724678        3.31661230961106        6.38759404151740     
  0.693214297648806        7.33842087624360        6.45553254746569     
   4.78510006232254        7.39774847494204        6.47055326343407     
  0.708625061578600        3.63442900033936        2.45223660427581     
   4.76203509690375        3.44205501475347        2.49758521366302     
  0.728490592956202        7.34776535790530        2.54081529062154     
   4.72872713830077        7.42386745049199        2.50238243317354     
  0.996555531397286        3.05129684168743        4.37099341359320     
  0.321358946245554        1.47789165659024        6.65917809598691     
   6.62860814737088        3.82226263428415        6.06369128764456     
   4.30072646220806        3.69482033663869        4.42457723788247     
   5.07705505821224        1.29948208455111        6.00789190500746     
   2.85419750281963        3.02463596483263        6.59943438965604     
  0.270046752126221        7.63127184083089        4.48139878212583     
   1.06528446450800        5.41353765244293        5.95547001664540     
   6.66653499118524        7.16382072932143        6.75088683170865     
   4.98285843974653        6.92257043381187        4.52514711693523     
   4.45550692660159        5.54839240802197        6.96343771232542     
   2.81006255198619        7.64623358453503        6.18939460464180     
  0.488223209021407        3.88121365785992       0.347875851725712     
  0.334367380419967        1.22907955235234        2.06815118566163     
   6.85797157150901        3.62139278443622        2.55118429954619     
   5.06287398347552        3.14341068006742       0.599115380112818     
   5.01853079123478        1.55335554618385        2.89091276782522     
   2.64986993678453        2.90688597669074        2.10025623824089     
   1.13492636858216        7.05247091607211       0.512955259486562     
   1.05739818808831        5.48903408224247        2.87940126340545     
   6.71002344505307        6.96591489857190        2.16210183869881     
   4.43853632995972      -3.711120946117968E-002  0.569692976087805     
   4.31829096366552        5.32327770407203        2.17633676978249     
   2.86170772086078        7.65394440072799        2.91781778284744     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.292535326211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.473765362755402      -0.115024134902041       0.345693420083804     
 -0.286775391122885      -0.487679654715201      -0.402779674969981     
  7.785262385009406E-002  0.245784599123626       0.298450265958682     
 -0.407343209984948      -0.266083299341431      -7.519936843188549E-002
  0.275988838296507      -0.237957603294593       0.501103038069644     
  0.284619881778387      -0.598252817800881       0.995780154716043     
 -0.349260157126793       0.114781645766272      -0.869048511074498     
  0.547845733260038       0.172014065310668      -0.621270756309741     
 -0.823121803693906        1.83447876905501       0.292627626226854     
   1.49092422016354        1.04446772456724       0.125781597230863     
 -2.448410473156508E-002  0.282680648574261      -0.495225930585142     
 -0.646737945255723      -0.298319432399832       0.496984809959668     
  0.647761202644998       -2.64770760349697      -0.758348415209543     
 -0.869859007970657      -0.360385732122462      -0.132659092603415     
  1.525708816998713E-002  0.797747363150660      -0.652891284912662     
  0.663743650660369      -0.519726805139987       0.620517612736222     
 -0.457971755234355      -0.389653654227998       1.156554934726738E-002
  0.395706962886382      -0.239171219384901      -0.182668837628380     
 -0.415881361898976      -0.864031104839442       0.123964834790069     
  0.384421939675823       0.225031228923941      -0.217280331382868     
  7.787533923604764E-002  0.497244560490686      -0.209654624216315     
 -0.692335398895896       7.892951435557248E-002  0.221762944264944     
  0.151889334073698      -8.744662477511556E-002 -3.371989811909145E-002
 -0.496463319186424      -0.677132929400397       0.490802941103091     
  0.560420233129363      -0.593418739397335       0.378055538698213     
  0.387406093548072       0.159903092004709      -0.588826274267876     
 -2.622081356858091E-002 -0.614237915389531      -0.443597588395823     
  2.362746380680848E-002  0.526083386043662      -0.406331495134425     
  0.232810024536061      -0.289499201946024       0.755154080780030     
  9.135600097353072E-002  0.652963754616885       0.103906411901360     
  0.157559344888199       0.395289915321279       0.978758984072742     
  0.310952239814808       5.807549014400265E-002 -0.892218499344474     
  0.547259849421759      -0.258082370249855       6.357163040455482E-002
 -0.604117225594944        1.16809625073661       0.251384328444095     
 -0.224445795862152       0.230207728821494       0.721337734164032     
 -0.115374028523419       0.755236192820897      -0.307399188710378     
 -0.823280857387498       0.165423277670420       0.276152108979709     
  0.212884845547923       0.235115726608310      -0.858971754958917     
  0.558795655031156      -0.378737071087776       0.293724483352625     
 -0.364218322477804       0.270690129080418      -0.165092483912430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.78084919276236        19.4039218253891        6.97699135704539     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.9906303085039       -1.38458448873973        9.65127685624872     
**************************************************
     Configuration num.    834
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.761887643205203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19076737363396       0.301806824416421      -9.495530034675140E-003
  5.327195146239717E-002   8.17716259019148      -6.595803456634275E-002
 -3.604725620192301E-002 -4.120885715094776E-002   7.66899995601330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43050927923233        2.53524862573093        3.83406371181798     
   3.22623929299626        2.18059387542289        3.76773505197005     
   7.69652210380172        6.44468295292743        3.72158129463910     
   7.02804470297028        1.86645889115059        7.57503151693227     
   3.48732410518155        6.39591883910683        3.75551580740014     
   3.12349073118298        1.80971685675736        7.60311403046082     
   7.07393173416405        5.99924120687260        7.60623962978222     
   3.11935575158714        5.92872635704808      -5.008496135113963E-002
   1.13751066499380        4.00020478375930        5.67750908913898     
   5.15635799488163        4.18403841187038        5.68431436798408     
   1.31965112520501        8.18023397788440        5.59148730811633     
   5.38403972707943        8.31758773069277        5.54214275508538     
   1.15490623918077        3.97180549459789        1.69365795504738     
   5.17174845827532        4.02470244625725        1.85602698838316     
   1.24752132967554       4.655370020647387E-002   1.96280191021171     
   5.45424885585184        8.24101864350778        1.76199388005448     
   1.47622624174660        3.59400638343270        3.72803322963231     
  0.798676348548412        1.83066449215955        6.06547854399113     
   7.35072914987537        4.55147538826222        5.28957172523546     
   4.72121388392426        4.34663210768692        3.79157331100506     
   5.48478788779368        2.26506710123710        5.37772983249931     
   3.01768680924738        3.75487699661972        5.97580153678394     
  0.717842554953555       0.328524333677559        3.75643536995079     
   1.51916023526638        6.26687229696503        5.23616273577660     
   7.31268367660679        7.93559023114376        5.92913013490246     
   5.67976314248572        7.64077874739517        3.73847424927796     
   4.98920615954331        6.04459542700545        6.05228877869927     
   3.37417988487472       0.266810533611481        5.41994692265170     
  0.909349451626010        4.61203265183449        7.55539945845335     
  0.780621318361626        1.87407345399965        1.58008551044225     
   7.47208938832324        4.65472665169882        2.05601619962579     
   5.51326523700568        3.81376062312059      -3.429704251604923E-003
   5.64853216872061        2.17623388539671        2.25097936678335     
   3.08023920153117        3.77088177610465        1.41384185415448     
   1.98135950234686        7.93409970071084       1.922533219702784E-002
   1.71448965557074        6.42231078038646        2.30997508861489     
   7.41993510524235        7.92611600340612        1.48023701831415     
   5.00777363072195       0.427023599685998        7.52682973355197     
   4.88307569707090        5.93324276909472        1.48696107452377     
   3.53541809538276       0.462865397265398        2.23958523562571     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.652076149410     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.063843910908854E-002 -0.128818745765752      -0.567376125919737     
   1.41305909965520       0.347442421134423       0.429944275788075     
  0.512035092663185       0.469636017599899       0.124827789750817     
  0.867172437476313       5.241899614882152E-002  0.336913000725337     
  0.329646872903534      -0.143847886623612       0.102622882576398     
 -0.512291047244897       0.166276193934699      -0.180990981867692     
  -1.09577906214781       0.555217106393586      -0.414224398382757     
  7.931642529885295E-002 -8.301269443300927E-002 -0.278297288162897     
  0.288977366766859       0.277112913484623      -0.163537690397470     
  0.198052978853503      -0.730528018568532       0.187591958482600     
 -0.704724879034481       -1.00516190181422       0.708076452746458     
  0.157216822560658       -1.13187599714539       0.236189152932383     
  0.287634801893588      -0.145145508088407        1.04752638493648     
  4.629495451633656E-002   1.15202552539202       0.509308512865720     
  6.545827844309436E-002 -0.421241216938448       -1.28458296850877     
 -0.352218206302096      -0.190545629076366        1.09212388497661     
  -1.21383584408334       0.570601464010091       1.855497527674803E-002
  0.103990765907008       0.264816300567460      -1.829851359999068E-002
  0.741172497563119      -0.106620597825978       0.406532620563501     
  0.211255084134123      -0.268085281814857      -0.681206040093298     
  0.386088978375579      -0.182576528647666       4.367727231530494E-002
 -2.468481901513707E-002 -0.152360142187105       0.221836553258616     
  0.221575049151883       0.296734050055946       0.947519125489351     
  0.128548659395275       8.808378959358867E-002  0.352539673931896     
 -0.430065114133758       0.488333360222230       0.277908125410648     
 -0.266545804199800       0.620694667469274      -0.533466099579370     
 -0.236132099795051      -0.153155829817281      -4.952942219945151E-002
 -0.155179155966359       0.537204404670289      -0.707824630850426     
  8.234144088168108E-002 -0.427583404956667      -0.153282123621904     
  7.784512255891468E-003  0.339925739271032      -0.447712310743504     
  0.156223179922563      -0.216429231144888       0.102928619629366     
  0.654366831487317      -0.391663815735433      -0.904642609318292     
  0.220062470842915       0.242174496773777      -0.465153136523033     
 -0.545169384914893      -0.412806223912655       0.379152559856956     
 -0.969258402442178       0.586473667000110      -0.549692003552199     
 -0.419620997106904      -0.935188434399074      -0.645370269904978     
  -1.22180407396665       2.384090204523876E-002 -0.387042933426957     
  0.811724817497605      -2.501789040677706E-002  0.803683811080443     
  0.499368425376040       0.577363870153286       0.378007043273794     
 -0.341882653316332      -0.373053975920997      -0.291064079853304     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0206902164492       -3.70407204402361        12.3704460149442     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.60232270897249        12.6753249963884        6.68566478082041     
**************************************************
     Configuration num.    835
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.761887643205203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18169899063945       0.301105410738259      -1.467061163038264E-002
  5.328897499698304E-002   8.17342666558173      -7.479325837407051E-002
 -3.606563554160380E-002 -4.122986822538902E-002   7.67291013309905     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42107539371585        2.53918426436567        3.80116215216209     
   3.22239373032580        2.17469111867331        3.75696326296810     
   7.68632535300068        6.44473092748508        3.71877066686794     
   7.02489413578716        1.85523983957075        7.55567373469397     
   3.49194554715216        6.40028855717608        3.73896784583313     
   3.12942919744744        1.81695940735825        7.60199261088625     
   7.05921017444701        6.00301824778827        7.60485262427014     
   3.11390063071921        5.91993761154694      -5.120780278106576E-002
   1.12315525909756        4.00325017756195        5.66617296860662     
   5.15690536520658        4.17768563745474        5.68975295209225     
   1.31584033124975        8.17845697626896        5.58528328032932     
   5.38040320446587        8.31393864272239        5.52604856609993     
   1.15181340708815        3.95730610716783        1.68567266270207     
   5.17066466226409        4.00511426041580        1.83767877500316     
   1.25422993195525       3.687423611972489E-002   1.97978762252038     
   5.43683913155632        8.25807932106006        1.75005684025795     
   1.44645852092719        3.60199231891900        3.73274482998632     
  0.793208459890591        1.83081812740567        6.07611036707770     
   7.37205081411093        4.54835033030345        5.25310684946572     
   4.73067087565887        4.34236973498297        3.78634615226116     
   5.47100613895212        2.24177197808287        5.38376557182627     
   3.01616842538249        3.78521920982835        5.99734400366416     
  0.744715019745009       0.341250545604702        3.77459144503836     
   1.51790141240657        6.25502478443760        5.27896078445429     
   7.29617884740985        7.94065738102656        5.91879301521017     
   5.64965549145747        7.60515042224379        3.68416866235483     
   5.02137854948749        6.07005041913292        6.01558964041249     
   3.37545349053927       0.255885308030033        5.42254870164580     
  0.902459405678823        4.60425679470758        7.60283884089989     
  0.814514484980702        1.84625916282852        1.56905328845569     
   7.47065842086218        4.63125391365288        2.03061516983662     
   5.51291455233405        3.80805669375451      -4.272135688495957E-002
   5.66206510922874        2.18795208602863        2.25892084780114     
   3.06862551282491        3.75370718993510        1.42708111548775     
   1.99188806164307        7.97791742751285      -2.251939023598739E-002
   1.72091308861246        6.42779201699966        2.32804619517904     
   7.40005860446025        7.92080819590742        1.50339806977653     
   5.05028302696375       0.390362756154646        7.50957703069037     
   4.85974874552603        5.91199209637815        1.48695651086358     
   3.53877342858683       0.481213824232115        2.21039712780942     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.624944529474     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.189368568991139      -0.128730116026511      -0.287713966800368     
   1.19281602988851       0.554183440324974       0.555914338206668     
  0.485357040910959       0.392763146119315       5.946208579751912E-002
   1.02044496652221       5.473528126333211E-002  0.331383585838696     
  0.389833678248665      -0.403772868403986       0.409675280597087     
 -0.467438609583049       2.966093203485394E-002 -0.305712389695761     
  -1.06366374416309       0.591637580981585      -0.385179789918923     
  3.770008407082104E-003  0.101402159953712      -0.491509346572184     
  0.585766613102445       0.332635235860598       0.194293276195530     
  9.110211347152258E-002 -0.536509698133083      -0.178468066510603     
 -0.549512891025306      -0.990622691658582       0.969452542083255     
  0.112997103863460       -1.34337297746817      -4.320801296350249E-002
  0.243555090635000      -0.263777533412125        1.37440276853389     
 -1.915801774552761E-002   1.52309341439324       0.576609199938130     
  4.424865008729056E-002 -0.169511449356673       -1.61164431055109     
  3.499388573506268E-002 -0.441114240358683       0.987878219879604     
 -0.853037354639023       0.352543144864468      -0.142084484671998     
  0.110882748831289       0.366772952478496      -8.221456683410522E-002
  0.447002851376164      -0.114334985277838       0.558226755726173     
  0.187634679539584      -0.364491270678769      -0.628020683827343     
  0.405856687971613      -1.463047639109573E-002 -5.004766082923397E-002
 -0.133389534945430      -0.237176603078131       8.839076790880154E-002
  0.179007344685097       0.266917191287790       0.869787244768009     
  7.289887291150329E-002  0.125810368566170       0.134707689031664     
 -0.272536009857964       0.445628640403234       0.127031585574955     
 -0.158670182407477       0.883851066730486      -0.205169352497330     
 -0.325323447841124      -0.501099105698725       0.156546397652483     
 -0.101025685252356       0.648145013316558      -0.822972292180714     
  6.962583680443404E-002 -0.298730970541493      -0.805087545628073     
 -0.134042543552563       0.578524251604588      -0.324939945495599     
 -3.670842882648456E-002 -0.125898746913504       0.216460465036946     
  0.615374803575485      -0.338275766298881      -0.514650893051214     
  4.729695725914472E-002 -2.639500444399792E-003 -0.666435370783937     
 -0.345031993653137      -0.402242959965383       0.317037405938591     
 -0.971757342723836       7.199408969973312E-002 -0.279292243812001     
 -0.498410135201890       -1.02026298011253      -0.814732122806250     
  -1.08466330190760      -9.261302144404060E-005 -0.507611270817615     
  0.414827873286741       0.236692958468932        1.23332441447604     
  0.544271241269528       0.481371199356631       0.228643780850366     
 -0.463349126980191      -0.326559033395067      -0.213502368517545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.50105916999130      -0.991268180987310        12.7077734982940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.37228894447714        13.1087311591844        6.80651689472005     
**************************************************
     Configuration num.    836
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.761887643205203E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17311333679966       0.300926718345653      -1.943683453852760E-002
  5.330109058636323E-002   8.16842445274573      -8.433448589949305E-002
 -3.608545744782785E-002 -4.125252842725188E-002   7.67712721406388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41311372631604        2.54307712713685        3.76811967284881     
   3.22071173489435        2.16966586569818        3.74695103700416     
   7.67762278401349        6.44559786137686        3.71674990195775     
   7.02419713563451        1.84434933608619        7.53713773166548     
   3.49769050340131        6.40351492388274        3.72267781323682     
   3.13484006130910        1.82399068269868        7.60094033748074     
   7.07978819658008        6.04916138923260      -7.347789306233948E-002
   3.10843765004039        5.91180061930056      -5.374979315451028E-002
   1.10998802641000        4.00735600557585        5.65689803526016     
   5.15816046863074        4.16929354466971        5.69333745637652     
   1.31067152895689        8.17197965022275        5.58326300613234     
   5.37901442854577        8.30374314133279        5.50968797823617     
   1.15028961077993        3.93922607625086        1.68332614463379     
   5.16969253852418        3.99384520787796        1.82257591731449     
   1.31461766942950        8.19575880767335        1.90611237117208     
   5.41850728021281        8.27299139889958        1.74371894307895     
   1.40317895123302        3.61559094878502        3.73516464766769     
  0.789226035168738        1.83370191294226        6.08419549558933     
   7.40284791896899        4.54293418103216        5.22520479311977     
   4.74223516282174        4.33145143773036        3.77249590076478     
   5.46497512961231        2.21870098265395        5.38860109063264     
   3.01458602438269        3.80857682923769        6.01986451594701     
  0.775616977971140       0.357329409634264        3.80463794534861     
   1.51705356568178        6.24665105835108        5.32545590117708     
   7.27639459330325        7.95270217824648        5.90953339460170     
   5.61901442772723        7.58037475632535        3.62964892110313     
   5.04966621224098        6.08576843382530        5.98135771861328     
   3.37762487848323       0.253939230507818        5.41043761603067     
  0.935428052021343        4.63155266648899      -4.082568495149252E-002
  0.845884164534266        1.82623251468307        1.55379725962796     
   7.46619084873686        4.60518187500234        2.00958311072677     
   5.48805989635043        3.75404649930902        7.58673441968538     
   5.67648510047606        2.20156039220766        2.25876395687350     
   3.05365488873055        3.73077593879726        1.44471116710539     
   1.98812401647982        8.02467343607230      -6.930586590556059E-002
   1.71991061644471        6.41761093775591        2.33306367130117     
   7.36063637523861        7.91351621971971        1.51794246057371     
   5.09950244875245       0.355542287565932        7.50781498596113     
   4.84269742815340        5.89727788761340        1.48721070323019     
   3.53537112644671       0.495706444712801        2.17622308044656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.589970235676     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.352510517566179      -0.116583815217972       2.486320614683250E-002
  0.920184600425549       0.744542135408749       0.639124795498490     
  0.453152562336714       0.296443439777706      -6.038008872788297E-003
   1.15050743886784       9.080274938675269E-002  0.318136387857661     
  0.362736882137572      -0.637963031802253       0.637002392893283     
 -0.420838467225023      -4.296793834635944E-002 -0.442371591161481     
 -0.964497712212462       0.565739945799776      -0.347965091391205     
 -0.136888094775753       0.227539994501668      -0.647712162899168     
  0.938968418767896       0.292352429097340       0.474758106627623     
  9.123038922662625E-003 -0.448541553432014      -0.600265184828471     
 -0.387294958216494      -0.797007323197021        1.23343897810661     
 -1.902087581068164E-002  -1.36753483628332      -0.153561761057773     
  0.104388967228156      -0.268775075899517        1.57573419854057     
 -7.742060220846119E-003   1.71237426173320       0.470776963750968     
 -6.477937297995734E-002  7.474699337762125E-002  -1.67996783701486     
  0.372920899695494      -0.632765978482940       0.758727314155348     
 -0.350145369094552       0.100770724202017      -0.275109401115453     
  0.137356475781430       0.424737755859344      -0.145308796433594     
 -3.695152518784941E-002 -3.379559084391467E-002  0.638097491776734     
  0.136093364544088      -0.375815234377226      -0.463053292632531     
  0.377148981568484       0.127386146519761      -0.163602852391715     
 -0.183063827169757      -0.291035881903895      -5.323423442650371E-002
  0.155200738217082       0.154344343112827       0.435725748079145     
  3.739951375221807E-002  0.105998305845434      -0.109919148373113     
 -5.574734510746918E-002  0.305882054091748      -6.381723080524888E-002
 -5.504921436933013E-003   1.03058397441699       0.118246038786461     
 -0.392516705039653      -0.708759861563316       0.296227019006032     
 -4.695106916810971E-004  0.675423211201389      -0.820984743786558     
  2.641730703304413E-002 -0.112418762162177       -1.22325800789209     
 -0.246995405733985       0.665418837145430      -0.130467397221216     
 -0.227567305662051      -5.332974153274032E-003  0.292978173055869     
  0.499378468115983      -0.170250344688596       9.340339356842528E-002
 -0.180721998796084      -0.232953953883346      -0.830248440278998     
 -3.448711534623856E-002 -0.348542814883417       0.240396804359865     
 -0.909598766487416      -0.493746874366394      -5.662837169464471E-002
 -0.553467983890623      -0.957884371438648      -0.902968397545162     
 -0.721864716392743      -1.907791330296488E-002 -0.524244995559605     
 -5.523623687662176E-002  0.411123811061027        1.44973619269843     
  0.529942421591755       0.347031676521764       5.320794498914182E-002
 -0.601529883211004      -0.273365238853753      -7.730272498151335E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.595418642369815       0.601536168995230        13.0253132552468     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.983079119136264        13.9220522350984        6.96877721683166     
**************************************************
     Configuration num.    837
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.806091107018656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16458968362256       0.301184288909302      -2.357951349402571E-002
  5.330545662323969E-002   8.16213677538715      -9.399928152749307E-002
 -3.610918782425814E-002 -4.127965675255180E-002   7.68217581623142     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40642040681745        2.54793874199957        3.73577218915807     
   3.22077223617434        2.16557693743992        3.73851208738731     
   7.66966934180885        6.44646897047635        3.71614537996630     
   7.02535086418212        1.83365991748428        7.52145521454351     
   3.50465477291452        6.40504604277203        3.70868352583510     
   3.13960181243733        1.83089824007813        7.60037659749297     
   7.06263159899176        6.05479037766063      -7.887139080813142E-002
   3.10180163307439        5.90339392852018      -5.831920239355635E-002
   1.10106471010742        4.01333089046064        5.64967836405071     
   5.15888109842765        4.15923161586657        5.69405920636133     
   1.30256122044989        8.16103181106978        5.58620661357849     
   5.37933897339438        8.28696046150220        5.49355802849915     
   1.14950348995663        3.92001239664862        1.68703310292439     
   5.16901365815978        3.99099709827235        1.81029514609170     
   1.32166548425947        8.18015262986246        1.90110890756639     
   5.40245042871515        8.28349343438059        1.74362900942855     
   1.35389406775428        3.62963855962828        3.73353011404943     
  0.786581729232099        1.84237703873776        6.09238219496052     
   7.43273711150983        4.53711721715381        5.20742509547433     
   4.75602662320978        4.31671967378290        3.75664073726540     
   5.46564796206215        2.19713841862883        5.39342016275789     
   3.01011095681925        3.82362096926021        6.04301655055464     
  0.812196508008652       0.373179617714944        3.84508752370912     
   1.51644264753917        6.24127000243391        5.37290869362853     
   7.25500259536146        7.97192155358933        5.90076017668265     
   5.58898913907392        7.56952798290764        3.58122124156240     
   5.06959088909474        6.08846313535645        5.95225447941678     
   3.38201324808456       0.260443042097380        5.38871503754268     
  0.935073409286939        4.61863224297991      -3.720715304379930E-002
  0.873256994119936        1.81674226082703        1.53651762317837     
   7.45662929567319        4.57770542973158        1.99409633584981     
   5.50963292170865        3.73838160374991        7.54424902488407     
   5.68710777547639        2.20855982365332        2.24837332098961     
   3.03877283205749        3.70222684721921        1.46584130311067     
   1.93326291734632        8.01996847967855        7.56594170422112     
   1.71258276012540        6.39328857571484        2.32389416468462     
   7.31070772541689        7.90534364387677        1.52467757580037     
   5.14989891337436       0.325301720395239        7.52423072971536     
   4.83353316217809        5.88431351129592        1.48720581508352     
   3.52065495637682       0.504461555041196        2.14453720902640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.545136004599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.475914033931161      -0.136859723351848       0.358058453373306     
  0.671591385823180       0.847115401989749       0.686612177788864     
  0.416031851068412       0.191748846828027      -6.334490602075384E-002
   1.24673198867819       0.178066465520421       0.324948763689141     
  0.226171797210695      -0.809019317972357       0.756484463104735     
 -0.400924833595128      -0.116153795161110      -0.557767389412753     
 -0.821847130471575       0.484006762007979      -0.319413769774400     
 -0.298911829791991       0.300156633996377      -0.747394105998408     
   1.26679871025643       0.170761532070886       0.719178672587110     
 -3.182786554629864E-002 -0.456674991824702      -0.980360026242758     
 -0.206881745517573      -0.454917114132757        1.49330582426971     
 -0.235516383106887       -1.18672190136150      -7.300121600470426E-002
 -0.101598457221083      -0.108862522173159        1.42507144570327     
  7.408517915532681E-002   1.64683946063514       0.321065641937230     
 -0.178656365826089       0.289788042016852       -1.55898129308646     
  0.520878909605059      -0.710405186575531       0.424090282836994     
  0.182209650514023      -9.428655607147036E-002 -0.376215515442011     
  0.188365393554762       0.398705176024602      -0.214461920028293     
 -0.629798604469920       0.118505352657136       0.626433636640164     
  6.083408891193225E-002 -0.323615827403368      -0.269592472895594     
  0.309921978384504       0.231861470517362      -0.282816559109106     
 -0.115886264070270      -0.313931104173827      -0.192162798690795     
  9.462217410459646E-002  1.604679902837053E-002 -0.305019003330818     
  2.040067833849190E-002  2.866476051694275E-002 -0.383142646063335     
  0.211676850102496       6.753821917442640E-002 -0.273278431792613     
  0.182499997318371        1.01608571269900       0.459312407299529     
 -0.430466107091815      -0.742803869533845       0.369832581461252     
  9.359632065955423E-002  0.611415190458110      -0.713790437031286     
 -2.375815226528278E-002 -1.743497315726372E-002  -1.15211740698626     
 -0.328683816870348       0.572341533930133       0.109196985602038     
 -0.355255423274735       0.127766350780569       0.314367086407028     
  0.330084981008825       5.222266535718959E-002  0.714323058222811     
 -0.409632244042770      -0.324799978408046      -0.922839870831372     
  0.292539256891196      -0.248211504318598       0.158388439720546     
 -0.785417694184074      -0.941725066345471       0.152798031369679     
 -0.566459544165200      -0.775173222568323      -0.886555793195714     
 -0.168063934926735      -5.348519732285652E-002 -0.441083877118652     
 -0.534921467140657       0.472136329243053        1.37195061804986     
  0.459673082220847       0.247800989258360      -0.105771583642027     
 -0.682900681427424      -0.250580294795581       6.003494932680346E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.87176433938886        2.27419927216962        14.2875054419373     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.399034534577688        15.2384260347526        7.29812944217414     
**************************************************
     Configuration num.    838
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.806091107018656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15650652547333       0.301086545930600      -2.621853934644603E-002
  5.330150387686768E-002   8.15591222333195      -0.101793431038149     
 -3.614125840066334E-002 -4.131631950974964E-002   7.68899878349582     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40020231858457        2.55331170992623        3.70661905527569     
   3.22153674115119        2.16283977038484        3.73313992566055     
   7.66284485244772        6.44541125115544        3.71974027193442     
   7.02974030442822        1.82292576211749        7.50967757683485     
   3.51161177346718        6.40550051425165        3.69834584898076     
   3.14301632471348        1.83713311158664        7.60182232641794     
   7.04475515060327        6.06210378211868      -8.233690493771455E-002
   3.09448067409048        5.89553692564269      -6.238812292802745E-002
   1.09765325380130        4.02025296848525        5.64754554161774     
   5.15979072835445        4.14687777425602        5.69317272389011     
   1.29231246065667        8.14907120239369        5.59715511796067     
   5.37771298483106        8.26518296128756        5.48057644842040     
   1.14880847032237        3.90123029321996        1.69777140003909     
   5.16904895162751        3.99468068918951        1.80075650799238     
   1.32837734247478        8.16492535353106        1.89094432879053     
   5.39100808066012        8.29129013361904        1.74919356685365     
   1.30974586661382        3.64204356133125        3.73046997014376     
  0.788248645429411        1.85758711527725        6.09615792588036     
   7.45027044562416        4.53219139120628        5.20208245423658     
   4.77005743732721        4.30234819613442        3.74122068171895     
   5.46897234196205        2.17816601972753        5.39497908013991     
   3.00682466068645        3.83381989429003        6.07253940604339     
  0.849308144096494       0.390007088511500        3.88695677135776     
   1.51462338443162        6.23797741483085        5.41908347171216     
   7.23663812829319        7.99346322063221        5.89394924196477     
   5.56016793662612        7.57418353888184        3.55020874601136     
   5.08266210323612        6.08045800202765        5.93205719705020     
   3.38855364564459       0.275973844545694        5.35937364369574     
  0.933457580106616        4.60843284935745      -5.901204351016549E-002
  0.894248654644741        1.81530818102381        1.51843491494947     
   7.43858368867319        4.55076759236134        1.99069107320200     
   5.53829370032046        3.72285200235428        7.51565666299290     
   5.69398029755637        2.20796615211122        2.22568699601384     
   3.02817903116163        3.66923926127879        1.48933898838180     
   1.89822590681546        8.04110006875094        7.52916391159793     
   1.69530063698272        6.35981676949238        2.30385612459654     
   7.25793920271749        7.89338428538920        1.52402749390320     
   5.19286654769959       0.303228220463968        7.56223071903477     
   4.83268980157991        5.87359066045975        1.48742939372746     
   3.49719904249582       0.511618430548740        2.11676049510923     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.503295100665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.520949737866900      -0.191038853382124       0.658510930289261     
  0.488661462368364       0.850922223256479       0.688541431038553     
  0.364822369476803       0.103356635653527      -0.109452112695920     
   1.29065283234988       0.306785385984601       0.363596444329776     
  1.226430210863912E-002 -0.908382434200091       0.764014370192017     
 -0.414467535807560      -0.214127065498660      -0.618614434109229     
 -0.663943885881827       0.353590982993291      -0.312285998249429     
 -0.455792720958383       0.326717911892647      -0.806850658353986     
   1.43920551670185       2.503319273699312E-002  0.900773670059904     
 -1.750394375009099E-002 -0.502395142590384       -1.19920761959496     
 -6.845196302981769E-002 -7.245615089424062E-002   1.60501004463797     
 -0.427930580697320      -0.847668855636122       0.163211122747423     
 -0.335846776549582       0.191179977696861       0.944225088609990     
  0.213580758249895        1.36478477097687       0.200629674120771     
 -0.273618423669385       0.459974004826305       -1.34078674584269     
  0.396675060478169      -0.672235954344146       8.977182241848952E-002
  0.622861929018931      -0.186920951468359      -0.431155208470364     
  0.250486006070830       0.302736228522749      -0.248184732345343     
  -1.10126259209691       0.271899385322938       0.543783185838572     
 -2.851403931394100E-002 -0.242184289484451      -5.546052699257853E-002
  0.228058307604999       0.293164371918673      -0.355077227597131     
  1.674216343650705E-002 -0.310334729958381      -0.341374874151229     
  3.667619699523231E-003 -0.133782701505925       -1.11946760233738     
  3.973268510852841E-002 -6.812390698965483E-002 -0.670022356079408     
  0.436839276682102      -0.201998504905030      -0.452619264595644     
  0.380068983671317       0.855967892549016       0.747405632250611     
 -0.473144722707173      -0.631171342819276       0.391080941957163     
  0.131800630068942       0.443316943896137      -0.500998892195826     
 -5.530010231513436E-002 -5.797757323274291E-002 -0.592224022296940     
 -0.385637762877536       0.384296670621957       0.330064850283553     
 -0.318332897597844       0.246020111133369       0.266406491852026     
  0.130571743302706       0.276137959361879        1.09113673168079     
 -0.574419664116765      -0.268615995723713      -0.902623870090095     
  0.513272963020293      -9.654355395618759E-002  7.700241829435267E-002
 -0.573225813214031       -1.18948848621403       0.401768785741238     
 -0.485931562816974      -0.538711449457013      -0.772373806460720     
  0.498018573712603      -9.805464364692229E-002 -0.268404545348461     
 -0.954660337363705       0.437269959653005       0.936042142410524     
  0.328207092594930       0.224836329703573      -0.218304244758087     
 -0.676525407473961      -0.292138517350010       0.171151208132921     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7021164975245        3.32654621564580        15.3814278766850     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.54210725193237        16.7898941216198        7.48350587240767     
**************************************************
     Configuration num.    839
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.806091107018656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06473167866460       0.366626198579471       4.904422659301112E-003
  5.256997928590579E-002   8.05129695460227      -9.023601390895351E-002
 -3.702642342356923E-002 -4.232823117328571E-002   7.87731632101271     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41819759679548        2.55777451984566        3.64764442175089     
   3.31097902227972        2.23281436732353        3.82143807338355     
   7.69457257410414        6.50412471722283        3.89910149579526     
   7.19502003536577        1.88878985554879        7.61803276681108     
   3.51023001151186        6.30114853522738        3.76369508830382     
   3.15748116375580        1.88324598817405        7.69357700472494     
   6.77791136131361        6.09828375748080        7.79516963016824     
   2.91038221826159        5.74473863601339        7.77964518250569     
   1.18581723590101        4.00165840976547        5.88107951712290     
   5.30124004724769        4.12703552091274        5.75528105914700     
   1.34085702938171        7.94419234590035        5.63569178733845     
   5.21267676866630        8.04970615695739        5.75595136364196     
   1.18299542352682        4.09238340700875        1.85056328089102     
   5.27305626638413        4.15650808626779        1.76576560660601     
   1.17800201316230        7.94338243094695        1.74588643292947     
   5.33807560347126        8.19331121590409        1.82455234784081     
   1.45634502325851        3.60253795087527        3.89071060904598     
  0.944947700335259        1.74860196674615        6.23493077566248     
   7.40025773075245        4.58893171413459        5.52325291546868     
   4.84957771233121        4.23012950928293        3.67558972421223     
   5.76651482094933        2.26149838772150        5.44006820076227     
   3.07326666353773        3.51629549872534        6.12845940287411     
  0.771664859513773       0.243237410339826        3.83938615721202     
   1.69751065079516        6.15043539599902        5.27826204334813     
   7.17395541075704        7.75682653188468        6.27346669372360     
   5.68039068700749        7.81614029670229        3.90459800553129     
   4.73645899774492        5.89072879971898        6.07014651135206     
   3.23949197801378       0.331315322498651        5.57801997682766     
  0.787149457247075        4.34204161638282        7.72440816451740     
  0.676140521452096        1.85364968345394        1.57910888146673     
   7.41221588781976        4.76023276472858        2.32614008505999     
   5.62331035212583        3.92046327559427        7.74043718709160     
   5.58623756650871        2.25144077458222        2.03195527654374     
   2.99441029220006        3.73957485973067        1.40080553669040     
   1.50315811491975        7.66081826144273        7.65713615619199     
   1.74282827481660        6.11611592857532        2.18239830730285     
   7.10205769798238        8.04599530455478        1.31179230181372     
   4.98325514380010       0.385925147591740        7.79127236621542     
   4.92969759817115        6.08568164194915        1.48551199429654     
   3.40445749091245       0.362101455731076        2.38577238110403     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.170598805911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.612981503060236      -1.578414672693753E-002  0.807384819893606     
  0.886779943299340      -0.144152959823878       0.151882464061212     
 -0.872003339856439      -0.481338666316813       0.295550412998807     
 -0.905791255906695       5.945426178425255E-002  0.385511532385762     
  0.722179982009169       4.684534235632337E-002 -0.121018135373813     
 -0.859047068042084      -0.831170627241361       0.605688300939509     
  0.903567107478877      -0.504652198534781      -0.399211751968670     
  0.812724853686928       0.380680191728080      -0.401850783809591     
 -0.217059806027320       -1.16233158351906       -1.09016105385243     
 -1.663357261364326E-002  -1.13861021550656      -0.415354775935280     
 -0.630988691496506        1.52348329173816        1.54046517143920     
   1.02661829358593       0.628921090807393       0.654742510946143     
 -0.198705526311729      -0.900781284677312      -0.149007462199044     
 -0.232784689837229      -0.467750619542231       0.380356147644967     
  0.338912121200214        1.31724188976451      -4.274638949151863E-002
  -1.09303649759876       0.630473866668960       0.436182782338791     
 -0.115832569928515       0.254354512982905      -0.382868490389923     
  0.282889553955567      -4.297610954204787E-003 -0.843071743197140     
 -0.397387251840741       0.521501715651024      -0.520302286427712     
 -0.274021839916965       0.476003084435788       0.764354110771993     
 -0.642416637655322       7.488093632194651E-002  0.308687929039713     
  0.249201491986344       0.970322480284860      -0.187705393375990     
  9.997143374892824E-002 -0.207123939554398      -0.563532454000574     
 -0.305899224903549       -1.00645831916930       0.363481356732876     
 -0.302705853269153       0.355802372303086       -1.60333518720746     
 -0.268064114241278      -0.440034005223359      -0.773918539566246     
  8.985653665010004E-002  0.814380690985403      -1.661329978828113E-002
   1.29347396596808       0.373170186212294      -0.645184168397558     
  0.382445418564462       0.467954066066253       0.735935455258444     
  0.954138117402591      -0.355804005797159       0.110712006485672     
 -0.105099706410485      -0.157918419129959      -0.601193889224928     
 -0.203328003712793      -0.506664884390752       7.164396538921641E-002
 -0.129573976971466       0.231966384119064       0.122016694150268     
  0.508028406196384       9.233507874201298E-003  0.327083693833530     
  0.542168754864499      -0.109972813767489        1.01715380533185     
 -0.866796548318199       0.189044466757166      -0.446623709520478     
   1.49418509257995      -0.602745717191495        1.14183141473244     
 -0.691544840650563       1.320783025674047E-002 -0.695096846264121     
 -0.477816263287142      -0.281688282034728       0.175601752567017     
 -0.196051821159378      -7.002005019339520E-003 -0.464763900999035     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1811730007841        15.3005148451337      -6.334031615136423E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.98348095676124        7.39197327319096        4.91657943094061     
**************************************************
     Configuration num.    840
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.806091107018656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06199239143454       0.371932237736148       1.321163868994239E-002
  5.245752926125054E-002   8.03972263434578      -8.220226481953352E-002
 -3.708613281607376E-002 -4.239649034431663E-002   7.89001940515111     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.42445767587230        2.54932275029839        3.66849654727990     
   3.32489365666326        2.23547519653057        3.83238177195134     
   7.70083828036764        6.50455605917799        3.91712264932306     
   7.19979652263251        1.90175580697438        7.64285248292037     
   3.50584757081738        6.28881652722451        3.77940340713477     
   3.15241508805432        1.88146887981880        7.70643759980162     
   6.77502096090305        6.08825110786871        7.81121590139623     
   2.90640652534830        5.73428282695988        7.79288978840482     
   1.18637151917727        3.97130777053861        5.87618386368540     
   5.30518364753246        4.14218569940323        5.77323976250084     
   1.36343076855754        7.92439962080536        5.61981882375491     
   5.20817848464316        8.05043378609935        5.77199804656057     
   1.20135354427140        4.11558130199299        1.85519850871546     
   5.26617480307822        4.15229174355183        1.76999931182385     
   1.15872189920548        7.92543771312373        1.74891682376354     
   5.32977598128420        8.18900509698265        1.83246517263868     
   1.44515444413728        3.59106585390424        3.86904458774328     
  0.930124764163326        1.73439019381688        6.23925411857019     
   7.37848220133308        4.60511042937843        5.53390260645266     
   4.86839289309709        4.22615921176371        3.69676765199771     
   5.75612759736162        2.28467013111076        5.47503441298455     
   3.06939213259504        3.50963323425881        6.13944773535366     
  0.727757474324832       0.244231757001526        3.87331627671351     
   1.69459775569799        6.10494914136964        5.31060364709909     
   7.14270441549649        7.73881546630937        6.31225913880563     
   5.67197598520934        7.79479359268695        3.93917328157743     
   4.75700761865316        5.88971805489469        6.08941492514316     
   3.25606885392429       0.350420397102843        5.57721177838466     
  0.786444299303030        4.35539848101522        7.72186527592048     
  0.718683692000663        1.83545482600026        1.61462488224371     
   7.42370661732258        4.77790932532549        2.32265865436110     
   5.61479991082600        3.91257185118611        7.76668053091535     
   5.57911927641062        2.27219165363151        2.06136295150938     
   2.99774067694004        3.76003263173429        1.39090688577213     
   1.51136557391902        7.65825965614170        7.68687480955887     
   1.74240997529100        6.12569748320029        2.20639132632098     
   7.13484051096865        8.04804825254230        1.30198951327613     
   5.00287354988017       0.388952367849729        7.86067753195010     
   4.91799134699584        6.04754974595979        1.47786802322533     
   3.37204641032662       0.411323513415137        2.40432597745370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.051401101227     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.786298365570636       0.300243116981480       0.683550470977349     
  0.905423078288239       5.028686661970086E-002  0.106721988579041     
  -1.07825100757771      -0.738237807061760       0.314855327159024     
 -0.904597396012670      -3.272890636268298E-002  0.473437491994397     
  0.911126825900152      -2.730908794936620E-002 -0.179440602062988     
 -0.803044956661649      -0.835066504275629       0.784402695325932     
  0.889481029373952      -0.544272849408472      -0.264787259159004     
  0.842568189216684       0.404891158791442      -0.479935042740367     
 -0.467920752653169      -0.873095998259477      -0.942260244989234     
  5.920796048480328E-002  -1.41326622816834      -0.429155757705500     
 -0.789630632755021        1.49699308568448        2.12295043348720     
   1.25514514833847       0.548975884103728        1.05907996639881     
 -0.558740126648113       -1.06554512235521      -0.158372458880016     
 -0.179541760806641      -0.452042187238596       0.549832123130357     
  0.498680334465663        1.55012062475459       1.910671020896488E-002
 -0.681488571922805       0.588876845594195       0.535330191834550     
 -6.326034878974618E-004  0.277535900179531      -0.110299156118807     
  0.426027500007376       8.435316009426169E-002 -0.940844979716601     
 -4.593159940008221E-002  0.362118670426900      -0.475414205479150     
 -0.423545303170659       0.637192479620772       0.693624831823034     
 -0.549607433244899      -0.204285235347627       0.254135886698354     
  0.209671912385243       0.949197228052119      -0.223045670350981     
  0.291596154786265      -0.383112214684802      -0.712946687077281     
 -0.173490952717553      -0.605738198382301       0.199034064092613     
 -0.213845543856512       0.589649129475065       -1.79932809470270     
 -0.294219956210377      -0.342874061390455       -1.14197614134110     
 -0.197942058390372        1.05726493276645       1.384641487931698E-002
   1.09698782369921       0.250752821668411      -0.555803624669709     
  0.468213839363114       0.279247173579035       0.783417506981264     
  0.681241160343744      -0.269655453115490      -0.186873203138240     
 -0.100232574238284      -0.190985861815645      -0.562960586691312     
 -0.173502606613042      -0.562951766571882      -7.597909063809893E-002
 -1.909024731131314E-002 -1.178101689597146E-002  0.105036175039695     
  0.595960946009804      -8.225802462749146E-002  0.317328250045274     
  0.595372686070021      -0.103181509788089       0.651080265160648     
 -0.795166031857062       6.600881327211185E-002 -0.447875862777729     
  0.864481683442485      -0.556068633740797        1.48886532484628     
 -0.986309947688215       0.100026279242590       -1.20813449478128     
 -0.540678039198555       0.135973532795463       0.329222820168923     
  0.163874810588769      -0.416538231623603      -0.591340363603379     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2588061624264        24.5225105766010       5.147583533327266E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.74924706814666        6.80035283806748        4.27578490591377     
**************************************************
     Configuration num.    841
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.806091107018656E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06101554680949       0.377351140166031       2.212261570462875E-002
  5.234773304301672E-002   8.02890770171969      -7.368308518128858E-002
 -3.714816469270707E-002 -4.246740455562037E-002   7.90321659432272     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43217114857418        2.54232385857932        3.69160227586681     
   3.34118191784980        2.23856626437291        3.84475157960363     
   7.70683788102194        6.50316657701786        3.93582133880179     
   7.20428705570253        1.91552901068949        7.66976268337142     
   3.50473802756290        6.27652729191030        3.79565579735249     
   3.14670685073229        1.87816762812752        7.72079484564166     
   6.77514018507421        6.07760741053169        7.82742850690885     
   2.90383113373129        5.72512734528764        7.80656152027976     
   1.18437976208915        3.93624284690745        5.86960107950780     
   5.31008802852924        4.15222886371056        5.79167338282457     
   1.38206713765641        7.91298689604059        5.61400703384214     
   5.21056206179336        8.05347766682546        5.79538803386084     
   1.21661611369865        4.13386099356951        1.86064353574177     
   5.25850499729410        4.14702107178336        1.77770907651863     
   1.14421729185891        7.91485484236579        1.75153178084664     
   5.32006539455976        8.18755605455147        1.84375855586771     
   1.43355099295196        3.58208883452102        3.84603121202712     
  0.923706387449793        1.72196908564756        6.23018163374648     
   7.35801043555820        4.62685430791364        5.53929469607312     
   4.88239119113913        4.22937603418506        3.72783750037593     
   5.73836398146019        2.30693031962470        5.51354369225330     
   3.07077343123146        3.51648392074932        6.14807941841773     
  0.688364245329599       0.239610030912217        3.89907496375890     
   1.69053932210153        6.05051256369419        5.34674990073914     
   7.10756427169620        7.73032308829282        6.32608580980391     
   5.65963541762990        7.76689138278410        3.95882198027772     
   4.77455209095180        5.90403213926434        6.11095624384686     
   3.28813255142669       0.374075465481721        5.56999636634674     
  0.795161162322784        4.37367119024149        7.73125403019025     
  0.768315766263026        1.81227490283898        1.64692147968941     
   7.43264550014645        4.79562132704297        2.31466398890105     
   5.60692374613803        3.89461077651166        7.79378296873868     
   5.57491496533100        2.28782656660177        2.09061413445575     
   3.01130491916928        3.78238099297784        1.38648287268516     
   1.52732234468459        7.65574246462297        7.72641989643492     
   1.72964293257109        6.13655823519502        2.22316392574533     
   7.18178338981523        8.03965433462645        1.31547435035603     
   5.01221533093625       0.390534780315217        7.91484035824676     
   4.90220677027711        6.01089618667569        1.47616096892351     
   3.34237855952464       0.450701037620459        2.41778347810947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.069255887887     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.913957832890920       0.528539194632340       0.518477486961811     
  0.879030088466127       0.217384569870147       6.174808218155920E-002
  -1.23249834299020      -0.907298355069045       0.254830316621184     
 -0.872096005571747      -0.165188384186765       0.571545676793425     
  0.957832509335210      -6.625654011759148E-002 -0.217618140440922     
 -0.739070328975531      -0.732308129911395       0.896502383319547     
  0.845476011628482      -0.493328275857524      -0.124431626869405     
  0.871449930273886       0.425425232875660      -0.557182689827231     
 -0.573779584521656      -0.444024319686558      -0.705127959369542     
 -2.459297828683922E-002  -1.32425694619622      -0.387033754727586     
 -0.729667735835896        1.11718243280621        2.38776734632780     
   1.39568747503059       0.397677727443388        1.01892206381866     
 -0.766361964972740       -1.13795595686953      -0.189211335045217     
 -0.142643575870400      -0.415643261425185       0.703399517289927     
  0.713277190145877        1.58374975224292       0.165620534793554     
 -0.268651192964014       0.449292522621743       0.719203636373137     
  9.907634943612335E-002  0.240501198669284       0.153080742527397     
  0.430072243755713       0.238615825562432      -0.883450119552666     
  0.268527258040764       0.109802115041209      -0.333647541782213     
 -0.502862695051025       0.702355264685832       0.537708792497432     
 -0.368575660674561      -0.513528602022605       0.166737314368171     
  0.108514003060896       0.798491740009778      -0.198156856899894     
  0.474101749907753      -0.458830805794518      -0.702879111443809     
 -9.056524996192454E-002  4.094239059567715E-002  6.774268320447381E-002
 -3.902257409454090E-002  0.732230738900487       -1.67499916151123     
 -0.322210039337611      -0.196986490762605       -1.27925597594479     
 -0.333552561597440       0.988541800653647       4.180389684114719E-002
  0.628799338319104       0.141165666665080      -0.409878204101628     
  0.444161786653918       2.224940854566397E-002  0.638424274131857     
  0.339371399241029      -5.081260366663083E-002 -0.478722078338815     
 -0.111565271297324      -0.281757078141173      -0.520585328358611     
 -8.780273778411692E-002 -0.531847461181335      -0.216760691318862     
  0.100740331549355      -0.229636305280333       0.107152194801500     
  0.561836693542839      -0.230105776981682       0.328292833534325     
  0.601910151044096      -2.817334935765795E-003  0.151925034354998     
 -0.616749573421876      -7.740434369153176E-002 -0.356742420645117     
  0.141703629154207      -0.467581166051407        1.51709130432603     
  -1.05642291605543       0.195502491813245       -1.44563387890475     
 -0.505453979659953       0.523981913855112       0.382749692322831     
  0.417219819442154      -0.707840696924853      -0.703283944355460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.0635487233472        31.2536239459525       -1.91071248342638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.72653468697857        6.20903122589066        3.89673324720719     
**************************************************
     Configuration num.    842
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.862089879768498E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06083827187653       0.381777562043099       3.159209932602213E-002
  5.224225805669842E-002   8.01936219425389      -6.432779338540873E-002
 -3.721150817291094E-002 -4.253981817880025E-002   7.91669282519509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43885394067562        2.53619529346298        3.71707817618177     
   3.35938714100273        2.24209169664496        3.85895144385610     
   7.71150796462050        6.50029422589455        3.95606094728093     
   7.20760598548696        1.92823504085484        7.69903030166127     
   3.50577326329971        6.26520601355073        3.81204480187426     
   3.13900995640441        1.87342430745840        7.73616139587905     
   6.77797434594564        6.06686483453741        7.84500910631361     
   2.90258346585608        5.71762929458422        7.82024159213888     
   1.18011861662479        3.90077063304909        5.86149685183009     
   5.31526912839614        4.15800028513498        5.80749715407486     
   1.39701226047500        7.90717439530071        5.61753240450650     
   5.22028586585775        8.05839830541416        5.82371845494639     
   1.22696641409665        4.14846967814440        1.86528406230491     
   5.25011282067542        4.14093657038405        1.79076575033787     
   1.13399007682606        7.91183351151737        1.75645959542514     
   5.30866639279588        8.18791986307185        1.85842400955854     
   1.42248285369465        3.57693840345843        3.82991655607439     
  0.925066589230068        1.71103260562832        6.21136461201416     
   7.34279406038597        4.64825261185358        5.54063313982290     
   4.88758184289174        4.24317363825668        3.76673848279001     
   5.71662267715871        2.32161200932711        5.55453200095594     
   3.07505724160258        3.53329278120729        6.15453339214830     
  0.656184256367416       0.229821399390445        3.91479670780387     
   1.68517298202056        5.99641101902734        5.38292545038848     
   7.07344313567853        7.72780562384732        6.31672885929354     
   5.64106615351284        7.73946800709183        3.96010158157857     
   4.78844402654568        5.93148648740599        6.13490643119730     
   3.32960570437340       0.401720088416276        5.55558127871580     
  0.810811290644236        4.39757786206607        7.75199401408558     
  0.819948710333999        1.79034917087775        1.67070163123106     
   7.43673444152280        4.81195696767847        2.30138776573258     
   5.59838679697870        3.86890187447475        7.81917744309927     
   5.57567085673116        2.29805095563351        2.11858607450941     
   3.03604837277764        3.80568789730462        1.38840619739531     
   1.55120726955861        7.65451218244974        7.76778458422985     
   1.70872767304263        6.14651810247162        2.23926255257910     
   7.23068522685404        8.02333837351617        1.34973500562117     
   5.04383694064571       0.434082356536763       3.339893976783926E-002
   4.88058929138210        5.98428653265276        1.48150227124178     
   3.31971264955988       0.479534919866581        2.41917254734850     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.173170859918     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.954370170140993       0.645700685575259       0.336561509326150     
  0.805473848244689       0.300741350799795      -1.430915222310514E-002
  -1.35777093868656      -0.981324331640476       0.112021421545217     
 -0.832433813232581      -0.311910233476651       0.619911033865951     
  0.918927013756307      -3.247348467698456E-002 -0.248587141212180     
 -0.655554394497858      -0.590887416354010       0.954804020428072     
  0.752328619835403      -0.358309594088827      -5.753795158045156E-003
  0.923812491161541       0.451617726096995      -0.613583358827750     
 -0.503056077271067       3.949394442904115E-002 -0.412079911441216     
 -0.220647977295917      -0.963398776543033      -0.242072264917361     
 -0.559871805891551       0.634325907793424        2.38958201788449     
   1.33458731959845       0.239218257266514       0.650020794690036     
 -0.778430284355929       -1.15727098128377      -0.227935205634597     
 -0.126847491144578      -0.290156268974325       0.745328358962792     
   1.01065850814529        1.40579208224125       0.351269246020024     
  6.665558685492200E-003  0.258630676468301       0.891531336004442     
  0.168589997558668       0.153768619503457       0.317959668413583     
  0.304707860846722       0.445903432645556      -0.694015117316801     
  0.468635384653364      -0.192710537701580      -0.124423960500841     
 -0.486105936651709       0.631992189056226       0.331016360067975     
 -0.141731421833063      -0.749817538320307       3.075395344537521E-002
 -2.483080100363576E-002  0.571788257977139      -0.144816735192455     
  0.637708612453860      -0.417499984150186      -0.565303082982445     
 -3.720099848487977E-002  0.693386037342369      -4.079952106982876E-002
  0.278672459781697       0.752747359999293       -1.25898820933136     
 -0.302577399723895      -4.546020027298538E-002  -1.19504591300809     
 -0.330945139267097       0.628193787253942       4.684168513625110E-002
 -7.108666180827066E-003  4.368925530205730E-002 -0.229011674957863     
  0.323148142511692      -0.278457947473872       0.384460518551885     
 -3.130500033618019E-002  0.289248431894431      -0.710842719652610     
 -0.139364154370859      -0.407012540852639      -0.457883095817105     
  4.013213162072617E-002 -0.407006578416666      -0.306617323989661     
  0.207831579268594      -0.377010371667025       0.137569775880738     
  0.356080934842239      -0.400748852187283       0.374349678043691     
  0.546558134630500       0.147615373045117      -0.344395844144317     
 -0.405018357435697      -0.208716713196808      -0.245316106993338     
 -0.527492907534554      -0.353027300618091        1.24144044125356     
 -0.887218922295702       0.273052818804149       -1.45206310447792     
 -0.351434303320853       0.749175797031547       0.359049906531193     
  0.541954751033331      -0.834758423615237      -0.730375843757066     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5505661117033        34.2548524035919       -6.45412402944886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.71250221798208        5.52943819457807        3.64169079445535     
**************************************************
     Configuration num.    843
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.862089879768498E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06061998406147       0.386941777814761       4.142869112796996E-002
  5.214667809878889E-002   8.01027656005146      -5.645492948433296E-002
 -3.727873746865261E-002 -4.261667402683306E-002   7.93099575752423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44370885448448        2.53256970154042        3.74368176377343     
   3.37943591218661        2.24640293421949        3.87304949329296     
   7.71388605459946        6.49702703289581        3.97564473618612     
   7.21017437211606        1.94132737040649        7.73030777475842     
   3.50796778955510        6.25541149093486        3.82810407656453     
   3.12968895050725        1.86682697526054        7.75341252958401     
   6.78228943208846        6.05600631993403        7.86228813331752     
   2.90325051241922        5.71142114245184        7.83338224817571     
   1.17310886738419        3.86554392438712        5.85207062242489     
   5.31995416223417        4.16145601911449        5.82281358983332     
   1.40806461394215        7.90414283789373        5.63119951221092     
   5.23490401304330        8.06373102157319        5.85524954436779     
   1.23319241299358        4.16008943601607        1.86726125499998     
   5.24111769612786        4.13313648071870        1.80532142791633     
   1.12785423910700        7.91471550826035        1.76082120558541     
   5.29579794798453        8.18986186675299        1.87406552321294     
   1.41517732418773        3.57331472228946        3.81944961396272     
  0.929545206996462        1.70525816281631        6.18398708372259     
   7.33351682708712        4.66693323684196        5.53955064791653     
   4.88528706928062        4.26573684737119        3.81110200179979     
   5.69119106570850        2.32516390853715        5.59288138824465     
   3.07840952899389        3.55643764963824        6.15791552883244     
  0.632333804279230       0.215859403983238        3.92219640772577     
   1.67693938880849        5.95571995501051        5.41544766628442     
   7.04357015804594        7.73883322889985        6.29038962015380     
   5.61821933845025        7.71500576873723        3.94182117943441     
   4.79707797941540        5.96614936197057        6.15970062073435     
   3.36959872751182       0.430014488340948        5.53998796153440     
  0.827335270942223        4.41896907307855        7.77848182766461     
  0.869285063117307        1.77531560552340        1.68277402747123     
   7.43933905284661        4.82444743808122        2.28297502538585     
   5.59333272992315        3.83756404483001        7.83923813173904     
   5.58074864713951        2.30374138127966        2.14877657181570     
   3.07126519675850        3.82544858734480        1.39149281861109     
   1.57997612785663        7.65537187911801        7.80375300173234     
   1.68683626075398        6.15320434284985        2.25183752836155     
   7.27137312077860        8.00080439488794        1.39812797838318     
   5.02643390012026       0.437844946803660       3.334947624857568E-002
   4.85579839317834        5.97345420213877        1.48897757288048     
   3.30664080409837       0.494278072813970        2.41103828407353     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.269879552761     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.904157418289967       0.638322371480164       0.191152751097113     
  0.701902002072085       0.279528183914534      -8.386309464129878E-002
  -1.44560311447842      -0.948390449074892      -9.944979127059980E-002
 -0.797893345075584      -0.446386599611114       0.594466643285437     
  0.815827946926818       8.336515469835037E-002 -0.280285785053549     
 -0.567054490453088      -0.437540790390110       0.929806556817494     
  0.645278719214973      -0.139955609425269       8.190149165763157E-002
  0.976145628318481       0.477543150369630      -0.651884454612145     
 -0.279811616949979       0.525719350347614      -0.133376345229800     
 -0.450566969387291      -0.588495883693325      -8.073530091926850E-002
 -0.403768574910591       0.210609735771632        2.14566348198049     
  0.952258804104041       0.180134452832385       7.166491847965993E-002
 -0.610633002475215       -1.17162366727236      -0.262941812414281     
 -0.135514063358831      -4.081855085694454E-004  0.695043780116701     
   1.35064966594989        1.04520905002568       0.558864807279073     
  0.159506135877914       3.197882478915103E-002  0.936230412380089     
  0.194528944689031       6.966091112092307E-002  0.374892113323421     
  0.104773928696104       0.657086689207899      -0.410508371850505     
  0.540892894674277      -0.492143432591627       0.102534255574010     
 -0.383747741171538       0.454753073775169       7.468449608865262E-002
  8.490092598615809E-002 -0.820454707190244      -0.124510863826121     
 -0.150892126725836       0.316483702262850      -7.352157909028914E-002
  0.781802315289784      -0.277801199818500      -0.353562860924685     
 -2.130236824957438E-003   1.13933926735286      -0.112067819754028     
  0.799185058229586       0.589045152732024      -0.637667108774375     
 -0.234604129266167       7.940276995541519E-002 -0.934170450614947     
 -0.226148127700373       0.150234974116371       4.744309306763249E-002
 -0.605129888134849      -3.923531959090418E-002 -5.696471982536641E-002
  0.153083351145855      -0.546552505543901       0.136170429349750     
 -0.376859878189253       0.667949061710761      -0.866185301440330     
 -0.216618741103315      -0.523965947820193      -0.375617383299398     
  0.166816830240694      -0.204982783080328      -0.304083478840887     
  0.275970786940792      -0.440233736386295       0.151145874935872     
  1.308850339642909E-002 -0.552413155074557       0.453017962512660     
  0.428639203273959       0.315676132802882      -0.743166748683105     
 -0.213836062127909      -0.299727928623198      -0.153383381543588     
  -1.08120662781862      -0.222920854029336       0.786177597397226     
 -0.568407727250292       0.322593374949526       -1.19634810981237     
 -9.406973840419691E-002  0.699997682829215       0.297129402549451     
  0.567391272491885      -0.787050130277046      -0.683133287272199     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.0479212236698        34.2426451458711       -12.8083733252591     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.01419981322567        5.39578103614285        3.25002973232454     
**************************************************
     Configuration num.    844
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.862089879768498E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06114921776794       0.391855523632364       5.164281384001873E-002
  5.205863088468468E-002   8.00145812858684      -4.982565072664012E-002
 -3.734226025940423E-002 -4.268929263601842E-002   7.94451013644930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.44884989341006        2.53012349868790        3.76994405092909     
   3.40227878785708        2.25182224233834        3.88633348757328     
   7.71388507091252        6.49288272197834        3.99499572999655     
   7.21196949634434        1.95346510966736        7.76084284794055     
   3.51048977529239        6.24702919575460        3.84344165132680     
   3.11948846872882        1.85934973806149        7.77095443159128     
   6.78861932555893        6.04499995937531        7.87801081750924     
   2.90582961965024        5.70679819585532        7.84383383130467     
   1.16641682350528        3.83226263889443        5.84082433578562     
   5.32285378303189        4.16458712726718        5.83747146109628     
   1.41646184898194        7.90288962500922        5.65392029018377     
   5.25278981152485        8.06884483952739        5.88663200566699     
   1.23743943818466        4.16842383608076        1.86740849558556     
   5.23175804437426        4.12433921430709        1.82048316369495     
   1.12803827818171        7.92158309725191        1.76614639939717     
   5.28400791490256        8.19140189414640        1.89118348570541     
   1.41123498836598        3.57127757802136        3.81271702735751     
  0.935823751748419        1.70714225838908        6.15140407519515     
   7.33232308897899        4.67948754097860        5.54008565176122     
   4.87373905612233        4.29188115811953        3.85414178785736     
   5.66557874030614        2.31660878563269        5.62882122665285     
   3.07976027895784        3.58713456782537        6.16155188142580     
  0.618839623999313       0.196112945278089        3.92297629979424     
   1.66831085890054        5.93590398435901        5.44294580147522     
   7.02745812375335        7.75653452656949        6.25600298858836     
   5.59393495989917        7.69225811729322        3.90747958407998     
   4.80328473489722        6.00057725751746        6.18424790268716     
   3.40223406833358       0.454964086409497        5.52338632017905     
  0.843797541478965        4.43057091687705        7.80482223156994     
  0.910964372070812        1.77141809990568        1.67895225931282     
   7.43379961217712        4.83267408996013        2.26141793363456     
   5.59356126973539        3.80103819649954        7.85780799406535     
   5.59204660681353        2.30141066050154        2.18030356739184     
   3.10625409358115        3.83667400530280        1.39759860743016     
   1.61308570980565        7.65991129081104        7.82759259154534     
   1.66487968801386        6.15151129664766        2.26513382999679     
   7.29823642015715        7.97117208338757        1.45796341412271     
   4.96423154062597       0.399960085249532        7.96375589399214     
   4.83124075666034        5.97553741517284        1.49928456753541     
   3.30202809615336       0.493966279114900        2.39500949810178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.312486423609     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.784325541833392       0.527591989046561       8.023488755661362E-002
  0.562570206282746       0.172513936777045      -0.147250438776647     
  -1.46900765569494      -0.860417645868406      -0.373425733907477     
 -0.752039663097554      -0.535503102824915       0.533600697929894     
  0.638447688059073       0.266875525210356      -0.325204253235884     
 -0.491822703230782      -0.285670970046744       0.853637792294513     
  0.562541050749335       5.443710533567465E-002  0.208986989726190     
   1.00097782650133       0.484475984168529      -0.647028749629151     
 -3.162732692713859E-003  0.992267060720556       0.125165651278898     
 -0.620303066646083      -0.394489950290993       8.197078322663755E-002
 -0.318627010141369      -0.132764937208317        1.75506314743648     
  0.277910196188470       0.224912808145435      -0.538188484492411     
 -0.494665596147159       -1.18346930937556      -0.269740704815171     
 -0.114155887286050       0.347712481399965       0.595648361908738     
   1.61326499326334       0.567683990281312       0.732276536298351     
  0.245431052570341      -0.207647262572834       0.823691171360939     
  0.199367967519315      -7.183384534153790E-003  0.362434179504290     
 -0.108023395863139       0.813120723512378      -0.100497219673915     
  0.487179383651790      -0.757629539095424       0.302751178497050     
 -0.208963431464805       0.193104050385413      -0.148842862863251     
  0.265370473203619      -0.703549759242013      -0.296588148333299     
 -0.226441814217134       4.881487500227388E-002 -2.430437313987672E-002
  0.894410245176692      -1.527219856634439E-002 -0.117746898047396     
  1.530902795036843E-002   1.33946239623638      -0.127846612228030     
   1.38400058390776       0.353472994579981       2.827181738698327E-004
 -0.132619755645035       0.177146536660723      -0.566402221026873     
 -7.003481487468337E-002 -0.282799608975131       4.304850984114405E-002
  -1.00053382857827      -0.107252906559367       0.101192836891010     
 -2.632485656639171E-002 -0.716748455498521      -6.540345399914768E-002
 -0.651837214482856       0.953127116175800      -0.918184362487908     
 -0.228525793439517      -0.635497326020928      -0.273993418813406     
  0.251331034543394       5.601989676606214E-002 -0.292126349302205     
  0.273520333489991      -0.368027429350266       0.148070970549902     
 -0.293488688594340      -0.661878699444383       0.512430682928422     
  0.256160556560618       0.457614016603772      -0.993169995618185     
 -5.252040177602944E-002 -0.272890717271412      -0.135713175708829     
  -1.44755803725176      -8.174534766669816E-002  0.267715263356705     
 -0.182908151553541       0.335112922951412      -0.770846149897929     
  0.180038868246732       0.436165954566085       0.197454283841752     
  0.532308275285845      -0.591692646779749      -0.573977795082099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.7672051936933        32.1294779754577       -19.4047861054186     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.28771096775508        5.86457952078975        2.26028684932012     
**************************************************
     Configuration num.    845
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.862089879768498E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06183714042866       0.395100491305352       6.271767831850046E-002
  5.197997964156127E-002   7.99391267195294      -4.344302897262552E-002
 -3.740080661430442E-002 -4.275622223428564E-002   7.95696578607469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45194589286850        2.52784857901438        3.79678022325611     
   3.42690004392838        2.25732299690412        3.89931752394352     
   7.71107756798309        6.48705358073188        4.01493882810415     
   7.21226410058984        1.96345532872425        7.79205574931231     
   3.51379113052328        6.23933306801447        3.85839817235417     
   3.10911027622550        1.85095850165534        7.78926288216624     
   6.79594551643769        6.03291094115966        7.89473856608162     
   2.91120652892739        5.70318153191333        7.85117862939239     
   1.16168122183274        3.80296125538500        5.82934044224405     
   5.32279460286472        4.16758133610323        5.85297288608656     
   1.42446789545275        7.90138459674500        5.68377684352266     
   5.27188497969546        8.07578350903807        5.91420369580934     
   1.24071041032944        4.17212285100305        1.86579797621385     
   5.22100478222983        4.11703051554855        1.83846206933611     
   1.13609111785668        7.93227766970466        1.77536269276240     
   5.27475992545880        8.19143602433743        1.91196105651732     
   1.41204059818811        3.56985623645500        3.81038387156824     
  0.937074383198262        1.71865582611519        6.11773109219157     
   7.33729989464210        4.68353860542755        5.54246373357025     
   4.85820154173969        4.32072869590139        3.89513293239058     
   5.64695146703941        2.29507715917548        5.65924763808964     
   3.07840964572442        3.61702313184410        6.16455757709015     
  0.617262454838267       0.179089725715666        3.91931243569775     
   1.66155114283709        5.93726160577564        5.46805763442030     
   7.03168082742780        7.77669860690400        6.22336641508541     
   5.57052589257866        7.67209772765966        3.86619506763427     
   4.80650848819157        6.03147847409616        6.20950936548755     
   3.42060961340962       0.479227690580183        5.50867904945031     
  0.859628726184063        4.43237261896824        7.82923374822635     
  0.940986615449382        1.78353764995764        1.65883544062022     
   7.42431533782774        4.83057025431019        2.23726386997435     
   5.59813626276703        3.76358889776713        7.87372523379133     
   5.60649411970194        2.29217423408918        2.21499789144643     
   3.13616927325840        3.83937965152196        1.40992823377212     
   1.64783539254592        7.67043553749877        7.83674798695638     
   1.64157530364313        6.14130650562510        2.27865038918400     
   7.30466508943391        7.93911203084866        1.52246308120682     
   4.93556663840101       0.407385406790428        7.95293018913759     
   4.80743978480577        5.98393731335450        1.51251058100750     
   3.30427155077456       0.482745759220018        2.37005994087713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.350937154915     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.602958706925842       0.370006511685857       1.216639503832256E-002
  0.381701911096210       3.735732502586081E-002 -0.201840641693773     
  -1.39264270797648      -0.719473356807789      -0.667386290611762     
 -0.667954408669332      -0.579389174806076       0.445713066428735     
  0.362591351787313       0.486908921328698      -0.376014360502904     
 -0.463787043200764      -0.129214553097977       0.756109309943363     
  0.534022675887125       0.202993827131736       0.356916417973194     
  0.948571249080821       0.474026753318976      -0.586191404302376     
  0.255457517729561        1.38746261384429       0.346929253423669     
 -0.694503009228518      -0.421289101332654       0.225409653403632     
 -0.355659177973915      -0.280767958931608        1.32816810088686     
 -0.422956345439908       0.332193192658633      -0.994333990578040     
 -0.448859065189319       -1.23889861083237      -0.242038356270096     
 -2.294584177068473E-002  0.597343976851231       0.443770754883071     
   1.65571424348758       0.125849808970822       0.792593796526191     
  0.310374875283816      -0.409826811949538       0.519248907373108     
  0.190390285428113      -4.794591402872435E-002  0.293859498727978     
 -0.264598602628117       0.807324720637106       0.179320458521017     
  0.360205585066716      -0.936438124237955       0.455569508364097     
  8.908292139384827E-003 -0.115331917633121      -0.307581077212269     
  0.349612497247239      -0.405907430714969      -0.459790689803923     
 -0.237147450513872      -0.169290372640043       2.119747117783844E-003
  0.961394216045175       0.229293785043740       7.455067959517153E-002
  2.730146882177749E-002   1.31310998697815      -0.122740274147388     
   1.71029570348089       0.124343738810733       0.495158117627727     
 -2.462355720829816E-002  0.230048071227823      -0.145133363767209     
  0.109952469630141      -0.603047431386935       1.673509595927066E-002
  -1.05651570183303      -0.208541847021936       0.234680185243647     
 -0.172922556798720      -0.770332563559003      -0.234254211152385     
 -0.810436038168119       0.984080278872440      -0.869996088487963     
 -0.230430223177810      -0.687576167802549      -0.129349462042597     
  0.261009688395310       0.345833045281782      -0.266532680603689     
  0.183098927928066      -0.177832464301953       0.111547623600030     
 -0.496960753943046      -0.707525377050463       0.520182943131256     
  6.114715200542879E-002  0.528054099910700       -1.04375282793369     
  8.951370802349776E-002 -0.107593087330120      -0.165161230959056     
  -1.51631099116879       5.557355418021296E-002 -0.191659657433343     
  0.217831657175371       0.288867335424837      -0.252949240390408     
  0.420348247943423       0.111396995955847       8.527103475949707E-002
  0.450222978770448      -0.329372998274448      -0.411141563442449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.13195946881239        27.8517653932961       -25.3075692691740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29260900765218        6.62401252693759       0.182778845522627     
**************************************************
     Configuration num.    846
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.862089879768498E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09697255355390       0.205874266730938       0.113735667008732     
  5.161166963889708E-002   7.97176472846939       4.751561315740102E-003
 -3.678102188125412E-002 -4.204769063021694E-002   7.82510750956852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.45237200555019        2.06594239910922        3.21735885387418     
   3.57041283758156        1.95984833374081        3.24622891665040     
   7.66262279263950        5.99916331673210        3.07372716748538     
   7.21371627971389        1.63040526279048        7.09277210115683     
   3.41073186718325        6.03703886795488        2.84026471762481     
   3.14543636283860        1.50764875674925        6.98849325087246     
   7.10508987424032        5.70203273251388        7.16172988283965     
   3.20017629983073        5.35548171904689        6.86412737420613     
   1.24788628597570        3.63042143289294        5.13330229810054     
   5.42136881046295        3.90157058270004        5.08685032785378     
   1.25972928371925        7.55222007231519        4.96352821969198     
   5.37730235831011        7.73317838303665        5.08816320774650     
   1.40346946230146        3.44328659044558        1.09544415324393     
   5.42029199008998        3.79970975742691        1.14806386803573     
   1.27204208360439        7.65217058648566        1.04982607228733     
   5.44222901438693        7.73613420689843        1.23027580371509     
   1.45791688081061        3.09591294018088        3.19018068711241     
  0.999628724326330        1.54254118209889        5.43778105973580     
   7.41910106366453        4.12298420913065        4.85992569629288     
   5.05577541538099        4.23622932553759        3.03605836755154     
   5.72361750108945        1.81367198746993        4.73299942087842     
   3.34743095722445        3.41580699071054        5.46138360298425     
   1.02000033297714        7.87506929261242        3.06868227453527     
   1.79756667976709        5.70723638112806        4.55496634665787     
   7.33096224371571        7.45120607876587        5.45075995487948     
   5.61580258891819        7.33625069882801        3.16148097227299     
   4.94914765884288        5.75428929078197        5.37145118019510     
   3.53722604210680       0.192962440373120        4.56668107611119     
   1.16225361765970        3.95847733563682        6.97569911087164     
   1.04719454805808        1.53241445213376       0.702856690349710     
   7.54653830760195        3.98024626123762        1.44751418804840     
   5.77758846994460        3.48054617191293        6.99435700104163     
   5.82308377894833        1.98689426196396        1.51945728245223     
   3.28290591985087        3.42174856920005       0.919044433823135     
   1.67942231948600        7.28815921653487        7.03082055312718     
   1.65723245695690        5.67489726884059        1.40596106137184     
   7.32966696514853        7.46866802454306       0.942524800176558     
   5.02282923541792       9.503464363580959E-002   7.01758352309036     
   5.00499203354807        5.69643526113819       0.706451846142227     
   3.46091254652010       0.214246445209435        1.69229571987059     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.914961358139     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.840606563737283      -3.004196589799350E-002 -0.140372555734178     
  0.186807905645197        1.02601560382481      -0.904598920403607     
 -0.104676833041059       -1.05650351495018       0.635593912786316     
 -1.667403740732405E-002  2.268640582541929E-002 -0.382845427506289     
  0.871604490559023      -0.292644892017411        1.32299717549174     
 -0.466594378537116       2.897040682786325E-002  0.135321879548133     
  0.525438975716538      -0.862554074082598      -0.951213053633649     
 -0.537321709914003       0.564732537654173       0.881298122622872     
  0.662090107002340      -0.488692067038900       -1.63338491323613     
 -0.651119151156513      -0.978248700715063       -1.06342437193556     
  0.999479365882061       0.839617477162807        1.20784687106879     
  0.280999566208114       0.170277084958244      -0.599913615225780     
 -0.953434116715555        1.88732612454364       0.728616857806396     
 -0.377879646730390       0.257126105315442       0.173676030945510     
   1.21105036444203      -0.676693701786745       0.616834574226074     
  -1.40816350325131        1.17121506249746       0.211988218005833     
  0.188915712025108       0.503172303372562      -0.175247235423993     
 -6.426963099090810E-002 -0.656382301815961      -6.518182474054957E-002
  0.675573613171145       0.585668260990810      -9.568646789399743E-002
  0.230638119812716      -0.619272877320438       0.367869990549593     
 -0.175781332232305       0.983052750339862       0.496370964976526     
 -0.581239502270746      -0.542841709495350      -0.346926835862255     
 -0.674667111968792      -6.278091716552797E-002 -0.735574823173955     
 -0.920881613857241       0.203956337316911       0.584183558247277     
 -0.601913594146522      -0.313728070157163       8.485566779902219E-002
   1.20244590556050      -0.178278723750522      -0.627560134014168     
  0.870784091854440      -0.455148098667556       0.213667848294232     
 -0.799495232040357       -1.07735335363281        1.82333878468030     
 -0.869099128515175       0.398402959674401       0.188577983971176     
 -0.193246002366881      -0.259836848763621      -0.147582752643316     
  0.303878439043662       0.896648205503229       0.134398580816702     
 -0.180356094945892       0.439302809783981       0.957268676485383     
 -0.515781189857730      -0.962376613341271      -0.320311374765653     
  0.330708856427735      -0.589918516084316      -0.479426228349114     
  0.224295413311440       5.940210169262274E-002 -0.934817905133434     
 -0.903206079596746       0.707909342292740      -0.258998061894149     
 -0.222960531071156       2.614019513552858E-002  8.760834349713790E-003
  0.441286040410565       0.206064633539021       0.575854944086689     
  0.615641083246081      -0.198223771501400       0.154885955473037     
  0.563516292871418      -0.702747353444633       -1.70051574162895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5352647920151        18.1139161594207        14.7901945033365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1519170464919       -2.57378548128784       -8.25150194199866     
**************************************************
     Configuration num.    847
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.866567996186946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16091693041808       0.476284727191949      -0.114495072893645     
  5.182831126120278E-002   8.09914281265277       0.135152827124219     
 -3.672769510977827E-002 -4.198672800729634E-002   7.81376231857766     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59354471855984        2.47863060455166        2.91157742937969     
   3.48945411144883        2.03525245194882        3.04375357445234     
   7.66691263793450        6.39861678195168        3.00244965559507     
   7.13381457545081        1.92989509552415        6.85408440604782     
   3.58116508347387        6.18180985977119        3.15385922239561     
   2.90297776040388        1.51314468420010        6.96779993068094     
   7.27398441940883        6.02301642195510        6.80978824743600     
   3.16551767689182        5.59624480403531        6.96730556324946     
   1.25222590349009        3.87948723964981        4.95642287992804     
   5.30796668008865        3.94693653316100        4.99763630988737     
   1.17833525580191        7.84984080484409        5.00981588810153     
   5.38075670164135        8.09318616890232        5.09477909697451     
   1.22922047707367        3.91630731240453        1.03801671317069     
   5.22904071463327        4.07109856599471        1.06074172258151     
   1.28714729893777        7.92228054027420        1.22142538642266     
   5.39035676696718        8.04728658186329        1.07768643626936     
   1.49371539423564        3.56678011598702        2.98096939412043     
  0.890385046149428        1.60822334533037        5.26388190134999     
   7.48238348803768        4.56846600329405        4.51614407601912     
   4.79982143696166        4.23443545770405        3.16345635445940     
   5.87966703295517        2.11039152950010        4.61105001357096     
   3.13667711202696        3.55538819729679        5.43029398906414     
   1.11851132029599        8.13660402335221        3.13553115854164     
   1.55207172171718        5.89855031588535        4.72155892501222     
   7.22416759830149        7.76791110200146        5.33328017595808     
   5.79801120735205        7.54829126128842        2.96917223706378     
   4.99305665378232        5.94223008163992        5.32086833981979     
   3.39548053941654       0.258516314372287        4.60785114690981     
   1.01696074350668        4.26110516758248        6.90026195557320     
  0.979001942915073        1.69827533957663       0.752273088631627     
   7.45078481751153        4.62104428982056        1.25029687154579     
   5.83354121378697        3.87802193040658        6.83507575813086     
   5.70198724852726        2.23763435315016        1.35051610507875     
   3.29261248816073        3.68967743070262       0.596755266312967     
   1.58259653877473        7.56820150175644        6.91555020412306     
   1.55759874630843        6.04549107615699        1.52106912117018     
   7.28004002000063        7.77300265623972       0.796830903648369     
   5.09748925589142       0.383694424852956        6.94069518201966     
   4.93080129785400        5.99751778814290       0.695445591369451     
   3.46103737469526       0.511594125727516        1.30255708244362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.354919326877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.076668156485510E-002  0.268392107318372       4.540030430845789E-002
 -5.676696606322910E-002  0.739730304889886      -0.151486013923382     
   1.10067821032825      -0.559870571600750      -0.757626912450238     
  0.164778197934648      -0.407632374050775       8.569806934689514E-002
 -0.749640584335284       0.467601517196815      -8.816961645643666E-002
  0.349698704422822        1.16410011993323      -0.704551543182638     
  -1.17055797958968      -0.412289957034526       0.984212928872513     
 -0.344754951127842       0.320226279671377      -0.654316363865032     
  0.243857685057968      -0.628745325322472       0.240565869026047     
  0.137998296536018        1.16627568398164       0.102083407825189     
  0.925045665928488      -0.690198501703157        1.05599209898710     
 -0.414494745330420      -0.368184697974195      -0.641352920052969     
  0.537484421662519      -6.152922476628143E-002  0.267381540058428     
   1.01416771032221       0.383856437814460      -0.421819330872591     
 -3.652490281074163E-002  -1.14682674638478      -0.667334875178776     
  0.506769340109441       0.163400338678563       0.784771358754030     
  0.297412906487444      -0.715162840699695      -0.102306726472100     
 -0.538385902465738       0.552252606891522      -5.569682170268427E-003
  0.338259031847950      -0.534664988780208       0.172402550518696     
  8.563785552915543E-002 -0.319795885089909      -0.812214743433056     
 -0.533336714203517      -0.211072833114573       7.616473459452981E-002
  9.640745690615936E-002 -0.303148778958444      -0.618555022278415     
 -0.903479386470076       0.653882801665685      -0.191844567290883     
  0.385942589428659        1.04084548728831      -0.283391637315543     
  0.547974274689496       0.823174302087658      -0.480485374608346     
  -2.22084132947771        1.08961389132237       0.438024445964306     
 -0.337443942468265      -0.101024008533400      -0.229702441642716     
  0.916435639280886      -0.144716436399313       0.100302115860047     
 -6.544382786366296E-002 -0.521582294832530       0.820929131381658     
 -0.647701408378718       0.230751355611810      -0.136587183354458     
  0.292660180520834      -0.502632573789778       0.256155781647691     
  2.596833445007182E-003 -0.400677029032115       0.154196918108407     
  0.357574121064055      -8.593829535076922E-002  0.221449290072777     
  -1.01402463545677      -0.406646100899294       0.700445512220234     
  0.108451424165549      -2.046374669227946E-002   1.07765605655345     
  0.743840499352641      -5.724720048121396E-002 -0.256773215073942     
  0.360439189050242       0.658362344875031      -0.351244496539172     
 -0.274223142402017       0.473603505996725      -0.901377039969858     
 -0.113265304301993      -0.468390733001351       0.837434132438591     
 -2.688955374489980E-002  -1.14921644569917       7.161214147584273E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8026089024968       -1.52836769042504      -0.152352225302870     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.9265514092047       -13.1916334510633        12.6712420350602     
**************************************************
     Configuration num.    848
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.866567996186946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16098047215201       0.485296274350491      -0.120991007315855     
  5.186457754008846E-002   8.10263581295345       0.132228903959955     
 -3.672192220925177E-002 -4.198012848604857E-002   7.81253414260726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59140383074452        2.48404018811161        2.89538049931870     
   3.48075073809933        2.02706594308823        3.02089814504932     
   7.66381420400122        6.41663703544192        2.99739416386436     
   7.12306194365243        1.93171922603846        6.84649991919003     
   3.58491921798865        6.18971358495759        3.17147609343712     
   2.89411268464893        1.53120381577368        6.96816778449826     
   7.27096601649278        6.02802696932935        6.79459056126513     
   3.14923514985820        5.60379523682307        6.96419457550547     
   1.25878298631078        3.89310691198594        4.96686523304573     
   5.29643462738948        3.96255766532003        4.97224286703704     
   1.19161156796264        7.86848552506770        5.00084539898728     
   5.36387018758074        8.11259427149255        5.08678661870722     
   1.22021120898545        3.91074359506345        1.03364821003486     
   5.24439702853062        4.07449731605805        1.05915673438816     
   1.27497709717365        7.92975912147616        1.21345891512863     
   5.39911237914690        8.03520427463682        1.07789874044080     
   1.50995679274795        3.53118841025334        2.98090161737165     
  0.879177253710598        1.65553610556195        5.25718802732131     
   7.52302274297385        4.59784483403655        4.54788024968397     
   4.81638422342971        4.24559410272075        3.10704586141243     
   5.91065590510317        2.12084865410091        4.60179437952254     
   3.13850707001579        3.58095689755873        5.41423120958900     
   1.05395951206239       4.835151008950345E-002   2.98956882401257     
   1.56551888807160        5.92416526897053        4.72108546225179     
   7.21386567151097        7.76591328985469        5.32387074123794     
   5.80701293297282        7.55659271641291        2.95727088569130     
   4.96757668736585        5.95771380018576        5.33573981554979     
   3.38760005873110       0.293952660642060        4.63391336408476     
   1.04220798458849        4.24895265182679        6.87530710947024     
   1.00719317598119        1.71506530000871       0.758746297401565     
   7.44206255635427        4.64495557447196        1.25715404689567     
   5.83918271630635        3.91439351412817        6.78731974356837     
   5.70355677970759        2.27757261609696        1.33047862787169     
   3.28807667119793        3.70322923826114       0.580683137544425     
   1.57187831852484        7.56993102276399        6.94110225662658     
   1.55865969320856        6.04003671843809        1.50408760393804     
   7.27731882624888        7.77961624906865       0.817406289417879     
   5.08648175481918       0.378942386299048        6.94588194536089     
   4.96986221465250        6.00611357488231       0.708781552320499     
   3.45294867393353       0.544201995410531        1.28388487202906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.243865266639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.646345017582250E-002  0.386437205749811       0.177586456625414     
 -0.102228862155416       0.976306218680022      -0.115191744189628     
   1.28228650168467      -0.701243168862078      -0.706453169070324     
  0.164345703623622      -0.266595592473929      -2.897346364454341E-002
 -0.759649549582342       0.303994984228086      -0.312920388696107     
  0.388073201381832        1.18514114488149      -0.732486634265723     
  -1.07544320770499      -0.475873434675773        1.03079525820061     
 -9.217784661847996E-002  0.355773228372939      -0.341023852776608     
  0.366698037949923      -0.810051999650308      -0.130571643142891     
  0.187249615369904        1.03413847430958       3.937025041419347E-002
  0.754862135873234      -0.413695981226915        1.23611336037479     
 -0.101271491983527      -0.394703132511674      -0.413737737022898     
  0.706989874393859       1.888694310988276E-002  0.295844419958221     
  0.764325754227846       0.933872933365090      -0.624768736195607     
  0.113771879021509       -1.25472871369075      -0.730494808023786     
  0.179515623098412       0.296078631803273       0.595229732508189     
  0.147457111042600      -0.479493619917300      -7.174578587187483E-002
 -0.457798250713957      -3.966794381933587E-002  2.702803592828388E-002
 -6.327484752584266E-002 -0.390989313335379      -0.103383035219329     
  7.944450711608329E-002 -0.262982683902080      -0.260700360442115     
 -0.697191585063165      -0.153691707269574       0.116533109344470     
  0.286286786863225      -0.316772251855226      -0.634225465810823     
 -0.811493854171126       0.583607206767802      -2.998374318487428E-002
  0.423699052056932       0.960340250447599      -0.311222123851497     
  0.473502174021616       0.932444024828305      -0.491698506700829     
  -2.48784382710088        1.20343740449464       0.649433841183814     
 -0.278821605370732      -5.665462509463072E-002 -0.560377671080021     
  0.844464657662017      -0.251113683733476      -4.440565224361499E-002
 -0.350488293177743      -0.330109045855180        1.17779425533633     
 -0.910083827819432       0.147318255209299      -0.198406095150050     
  0.423376257362548      -0.645060141726462       0.140841135851490     
  5.455716139751160E-002 -0.640162591320017       0.516998208148628     
  0.505745016898426      -0.580447237164933       0.206715563955893     
 -0.891416991441989      -0.429665702771665       0.742207630746955     
  1.116550573975930E-002  0.146851521708433       0.737870204342551     
  0.712175438882470       5.219128677824843E-002 -0.132255457227417     
  0.495652734646606       0.735350205294500      -0.524602321125845     
 -0.133108472122590       0.530646693718788      -0.981947688334211     
 -0.408649783263699      -0.543136798600540       0.617463906758176     
  0.187771665690353       -1.37158721897986       0.190645124906303     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4415814035588       -1.20548286909087       0.192582561313803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4231372081909       -13.5864447538606        13.0873900610088     
**************************************************
     Configuration num.    849
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.866567996186946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15974176756192       0.491795171222578      -0.126828105971469     
  5.190362952611762E-002   8.10672236016554       0.129531908507019     
 -3.671172041043835E-002 -4.196846589326338E-002   7.81036372513540     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58765123723790        2.48701037850277        2.88101448899517     
   3.47073938607622        2.01964914574318        2.99733817395978     
   7.66199868651259        6.43166660797923        2.99135146745019     
   7.11170585953792        1.93213577104955        6.83918202285983     
   3.58689432738114        6.19753782737573        3.18852965042598     
   2.88606062040962        1.55051248038916        6.96708971072976     
   7.26395796159991        6.03053851673891        6.78135757360035     
   3.13259501490637        5.61075227518615        6.96065923534566     
   1.26705739326152        3.90404123426068        4.97628254168329     
   5.28506129077951        3.98123967666598        4.94626392563953     
   1.20727996369059        7.88522978537288        4.99747371125432     
   5.34619032461185        8.12906873602210        5.07770379834461     
   1.21417003849527        3.90563519912557        1.02896326640962     
   5.26271102408568        4.08126325950245        1.05244319805178     
   1.26287720787601        7.93310687495736        1.20356317741362     
   5.40813037102243        8.02381562996191        1.08252750431175     
   1.52736617336934        3.48772297587397        2.98036545430332     
  0.859899251230887        1.70316966440826        5.24862502343806     
   7.56180943604346        4.61918274656475        4.57911018346017     
   4.83315268828481        4.25416836100112        3.04849161946123     
   5.92855968008881        2.12594375936345        4.59454482018797     
   3.14232134540985        3.59979203664110        5.39029268168484     
   1.03006366024590       6.549948125560209E-002   2.98089984534380     
   1.58334990226684        5.96346585846001        4.71657020369748     
   7.21277044767974        7.77742257483165        5.30676521952109     
   5.77831905458566        7.57930051066532        2.95685349047586     
   4.93852140459386        5.97125452314413        5.34179445069158     
   3.39413811650948       0.320946961641075        4.65865610061647     
   1.06021457326762        4.23028838880958        6.86421541920460     
   1.02317640675339        1.73698456300509       0.762188083038574     
   7.43469768336259        4.65678661720593        1.26582209626823     
   5.84231808596561        3.93740238014553        6.75081582568742     
   5.71632346416642        2.30799209070561        1.31333339223190     
   3.26999358928025        3.71044527178109       0.575771641668430     
   1.55902728620535        7.57410646643900        6.98097616826526     
   1.57144229026644        6.03564413731960        1.48608302453141     
   7.28393523579040        7.79321361201389       0.833674246765122     
   5.07028741631729       0.378735209963220        6.93684050616523     
   5.00231451689729        6.00456308719876       0.731278445256130     
   3.44720153083271       0.553897351036512        1.26796674006406     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.313501160679     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.185275535721101       0.447288009087530       0.294466611991039     
 -6.167120832801093E-002   1.11752070614863      -9.396194839596821E-002
   1.12585328001271      -0.619932265175375      -0.646017910550405     
  0.180457374326815      -0.178617756062233      -0.139941798971194     
 -0.736822859781097       0.171257728992872      -0.582645960320600     
  0.404760887273734        1.17236726644500      -0.693467448061164     
 -0.959561492895875      -0.439204140715407        1.00500137132263     
  9.211538630978761E-002  0.363750466585471      -1.957316738268552E-002
  0.520662537254524      -0.981409083431163      -0.456768934350781     
  0.253225188864812       0.751358835294779      -4.333714456280956E-003
  0.500789035537653      -3.090337759835732E-002   1.29351747683930     
  0.297517650784682      -0.354339768646224      -0.243289826532642     
  0.845992615025159       1.995789560365458E-002  0.392145053027363     
  0.535211533863066        1.23687621897473      -0.726847570853376     
  0.251124723842360       -1.15376591320557      -0.709159625596689     
 -0.178621638358597       0.508264377919048       0.246965821853320     
 -3.022256874255834E-002 -0.156497544579781      -1.274501506538792E-002
 -0.274002932917225      -0.601027177846594       0.100809503441253     
 -0.502629168218514      -0.123290805348134      -0.391429756689194     
  5.751844863534633E-002 -0.201666070453219       0.311090819149470     
 -0.838922607788003       3.982419673602114E-002  0.134345831573173     
  0.430648284365457      -0.273098801758308      -0.579771819923690     
 -0.665185803157259       0.429964824340123       0.106812818317647     
  0.393309837750612       0.662107902619105      -0.277124875580705     
  0.331469907954776       0.825376883043068      -0.408032164081745     
  -2.18030089302888        1.02120184808041       0.812006675753322     
 -0.149668681836946      -8.289719500301361E-002 -0.761319088734074     
  0.528502522443750      -0.291625168741306      -0.181103624101613     
 -0.552433869475749      -7.051915163549100E-002   1.30580266788414     
  -1.04455606247688      -8.303050778708147E-002 -0.235516173999056     
  0.562229486818232      -0.634272756051248       6.054899398910913E-002
  3.986178759428911E-002 -0.710902584512665       0.742216495377217     
  0.537215346554455      -0.978475287787329       0.129948782653405     
 -0.687233624808589      -0.426343680091812       0.710917917965390     
 -2.105759141149161E-002  0.264242258492085       0.278828350725246     
  0.587683914294944       0.103265019559691       3.933162231916574E-002
  0.458775408076085       0.700293363888618      -0.581908121497233     
  5.866670288208409E-002  0.464428445105085      -0.808134055518168     
 -0.606633374759576      -0.486948926062049       0.326832073651724     
  0.329831112282394       -1.45105079803445       0.263452812290551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5450184809459       -2.18064778138231       -1.51682304287322     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.7404385647507       -13.1073466854471        14.2290780803498     
**************************************************
     Configuration num.    850
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.866567996186946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15293059637154       0.514082490482666      -0.142746616708335     
  5.228225508253761E-002   8.13939439922215       9.373662274046887E-002
 -3.665796009428709E-002 -4.190700764588164E-002   7.79892629811224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.55404218198429        2.50543950071865        2.84267643100389     
   3.40694669741884        2.01045864137807        2.84123423396883     
   7.67375105203595        6.50404145426268        2.94282364702580     
   7.04298691094829        1.91267303461416        6.80203455823798     
   3.58142017522053        6.25092708966070        3.24594182213733     
   2.84978936606208        1.70516868443339        6.94090000991604     
   7.16740315110710        6.01484821964503        6.73968072705509     
   3.02370077555607        5.66703581891215        6.94551776928342     
   1.36281846728328        3.85149086810674        4.97405762333056     
   5.26322003507906        4.07994487678460        4.81006664751662     
   1.30671483614213        8.04151855270430        5.05429595313406     
   5.31161630001791        8.22643693831542        5.00831301993428     
   1.27727929435491        3.87062182896643        1.05932105422234     
   5.43706864832625        4.15469218216092       0.919911538525385     
   1.21131599485297        7.88777959885314        1.11830941969547     
   5.41477143758219        8.04451089945025        1.09062972541630     
   1.51973280243276        3.36086041227146        3.01032171689497     
  0.776028779139965        1.66648428391637        5.28342915958693     
   7.60227560367751        4.84006363353113        4.56636166814408     
   4.97056554553411        4.26581040730835        2.92569707342509     
   5.71588890167870        2.28154324755987        4.60017244855870     
   3.24849403189280        3.63311233928175        5.17075739882237     
  0.775908842098475       0.110893252348804        2.97342974520844     
   1.72596811066750        6.18759154235570        4.66395541456459     
   7.24662474082516        7.97663228482956        5.16428755049992     
   5.29606259495623        7.84383203274063        3.16419380970572     
   4.82054055575877        5.94626791341855        5.19227050794937     
   3.30459401982107       0.422066893107641        4.71431876582777     
  0.983284552637481        4.17885791881266        6.97510663480595     
  0.823919184555686        1.70682641528671       0.716565988128949     
   7.56880456970031        4.63442435854793        1.31290208955275     
   5.80191117905005        3.92658311876514        6.82956911872500     
   5.90034153629436        2.20433642513037        1.17217452043388     
   3.08951027832270        3.56315840048078       0.689586270523703     
   1.50215334723650        7.66973257104942        6.99696961594723     
   1.76188418262722        6.02549340500186        1.43054356635295     
   7.33133657108749        7.97318397306309       0.745411557066566     
   5.04926097400879       0.424778320837757        6.81298443952469     
   5.00883026839444        5.99079377216823       0.779225406296401     
   3.54464172672567        8.33061065119097        1.35619766792478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.365534739867     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.369518381110542       0.311335764794474       0.355030848890173     
   1.21168700851990       0.171503205868717       0.631146746849727     
  0.268391014845665       0.517491227755831       0.138561431832671     
  0.391540521743390      -0.526592412231305      -0.120823911228771     
 -0.826244829192051      -5.604183953683715E-002  -1.96149068592798     
  0.608022923468509      -0.614972033283532      -0.469899117839721     
 -0.424442163914567       0.575182800459420       0.133096701697735     
  0.533782118757419       0.739118917615423       0.483700177049126     
  -1.13729922788923       1.013801321391295E-002 -0.539137578159141     
  0.412892946597381      -0.136144388291394        1.07085041255089     
 -0.575483370453212       -1.13290871062456      -0.695194282439513     
 -0.129579955188824       0.383234432699380       0.461838799492808     
 -0.595928146410469      -1.159797930878127E-002   1.01548670930963     
 -0.145439411019882      -0.912725412685969        1.31449372271918     
  0.474642114547966       0.308901054673893       0.229814007865346     
 -0.505941326119694       0.908301728532999      -0.577193111503158     
 -7.500093816059419E-002  0.343005934353204       0.167866218781349     
  0.252941735265750        1.07355524033605       0.307391791824872     
  6.859864473189199E-003 -0.436601590403521      -6.114248695668421E-003
 -3.436287959715818E-002 -8.821274374352517E-002 -0.655022468998330     
  0.250546598597891      -0.456808573837822      -0.365210936527320     
 -0.801911422824339      -0.192901077926615       0.675909755805978     
  0.492953221494696      -0.494966091300585      -0.104173409295922     
 -0.416237213293731      -0.767774949660401       0.526793404089160     
 -0.258373095052487      -0.615107650879839       0.218639441001213     
   1.70291866195113      -4.974567998341844E-002  -1.28378288969981     
  0.529756537640615       0.102935073758807       0.864389049764274     
 -1.506561408156457E-002  9.940590418319943E-002 -0.137644491503850     
  0.394763962005667       0.301179286681147       -1.09581731233000     
  0.608693940783030      -0.437155690355030       0.124428151189620     
 -0.265484914499215       0.491569964710736       1.928833574513454E-003
 -0.243515728724258       0.464120371370685      -0.501298037493952     
 -0.830364532291124       0.562133272845812       0.186541440430155     
   1.13065722811615      -0.171084056746981      -0.125016655441942     
  0.594894573268857      -0.318410651124539       8.520009069674041E-002
 -0.612462266961577       0.103975573054947       3.615858169572747E-002
 -0.546447340745490      -0.956266457839489       0.138156810254613     
 -9.101988133471117E-002 -8.938864203323407E-002  0.298023832770260     
  8.299934550749150E-002  0.245778575284759      -0.571611489111342     
 -0.989044318770056       0.742834758549413      -0.257633929159696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.81740560821367       -6.62831632685912       -8.21638383586123     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4634281493325       -4.79793911721468        21.2863655777261     
**************************************************
     Configuration num.    851
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.866567996186946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15325248556423       0.513876738646452      -0.139327070809248     
  5.234785284361736E-002   8.14492149908113       8.734980072934490E-002
 -3.665855292494653E-002 -4.190768536387737E-002   7.79905242195071     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.54699642255048        2.50796926281393        2.84635176226995     
   3.40415060305060        2.01322484348649        2.82035791569517     
   7.67763073798481        6.51307039247339        2.94084178252125     
   7.03703879826450        1.90499398804675        6.80059797817937     
   3.57703758787431        6.25672044332417        3.24466386419912     
   2.84813199958751        1.72848363857854        6.93903518153536     
   7.14829559465476        6.01025520134170        6.73984474022619     
   3.01167533011002        5.67688066321978        6.94923616991773     
   1.37319588244152        3.83145592214976        4.96372204400769     
   5.27211399073187        4.08600388646104        4.80708845906538     
   1.31192624628804        8.06655035284450        5.06438313662043     
   5.31383542206397        8.24579248487845        5.00984869400560     
   1.28858745525905        3.86513915868865        1.08406494296048     
   5.47146016440926        4.15439809383737       0.908796563581999     
   1.20953539237334        7.88319330361923        1.11186772486185     
   5.40270436833556        8.06313396880737        1.08600716934771     
   1.49312228663170        3.38167661996317        3.01482768768042     
  0.782021243659509        1.64378787336922        5.31538952533835     
   7.59804085139315        4.87831476143368        4.55172580685439     
   4.99315016304238        4.26005707707488        2.92503380515310     
   5.66537507281557        2.30840330854937        4.59477729061715     
   3.24965346034354        3.62323855840030        5.16737775307911     
  0.751073620044299       8.483351768814225E-002   2.98313937160983     
   1.73212891954655        6.18037951510769        4.67582768908991     
   7.23802094584559        7.98375259001126        5.15501833280828     
   5.28223046727963        7.87761571203934        3.15832951583153     
   4.83462583125449        5.93688678865742        5.18896593281358     
   3.26414904671247       0.432619282532882        4.71335134867466     
  0.967723018887498        4.19867268205609        6.96253248102723     
  0.788068703108885        1.66689988964500       0.706244569590983     
   7.60766850998813        4.64005308217240        1.32787309994065     
   5.78406178959736        3.92847183070942        6.85390477483875     
   5.89785978430806        2.18538988655650        1.15530539902499     
   3.09842141405161        3.52236187569730       0.714195667477560     
   1.51778014757346        7.68028398276846        6.94900582541216     
   1.77971748393175        6.02248329284983        1.43094720713121     
   7.30113575989409        7.97343268856302       0.730461510310434     
   5.06129770238340       0.428779270210691        6.80966580935216     
   4.99883746812721        6.00757134577198       0.759783472123084     
   3.53087472816722        8.27993622287746        1.35236618954185     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.090937067944     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.450047846699625       0.146691301864582       0.292386525789598     
   1.31909041232342       4.470534716936855E-002  0.828553633572197     
  0.223285607506540       0.639050049210754       0.232521733075562     
  0.355870859449946      -0.563295994966350      -0.104174551843279     
 -0.712313986594308      -1.521691322571966E-002  -1.79622881062949     
  0.637835222600187      -0.898840185256353      -0.612404518799762     
 -0.369144239783597       0.764255870363305       1.762784296793743E-002
  0.549540795552969       0.780496376487202       0.330098405430700     
  -1.44412334027076       0.474296014947535      -0.326805683119297     
  0.169038933346332       0.188258467399877        1.05497022483300     
 -0.489366572459073       -2.08671771524759       -1.17696203422398     
 -0.417719033101698       0.278907724686867       0.178661182279753     
 -0.609002009263569       0.202715986905479       0.429099157509166     
 -0.541990884727140      -0.602135305512013        1.71900543940563     
  0.432101033699969       0.241544897882433       2.149434308866409E-002
 -0.454271139512142       0.665220879942219      -0.572197659377155     
  0.212314106315570       1.425351716299892E-003  0.163803338342691     
 -1.135941219033070E-002   1.86206966873222       0.191313944291794     
  7.251437567911147E-002 -0.820796509460198       0.184674188224381     
 -6.170959530199051E-002  1.577044991122734E-002 -0.874179033900764     
  0.610181457745400       -1.00900695563513      -0.368257208259879     
 -0.779147409715692      -0.196398888163393       0.651572227709904     
  0.475686310767197      -0.252554119415001      -0.219550850738988     
 -0.351914992543893      -0.583745877851272       0.425560865272583     
 -0.262186733863450      -0.511974258504664       0.266365989021440     
   1.62551766249897      -5.176801831331413E-002  -1.17820377878554     
  0.423505999673310       0.295447492972623       0.850964412853415     
  0.477460553108717       0.135840974274793      -0.192439348253262     
  0.665560397141904       1.334547624600872E-002 -0.672473952067889     
  0.784937731679716      -0.161348570756180       0.290916643185166     
 -0.706486444439770       0.397589564359903      -8.227077669189715E-002
 -6.726022899370872E-002  0.350946392478976      -0.865895377320754     
 -0.767789453469950       0.704123080464896       0.373339782317026     
  0.919198408018521      -6.326053140408182E-002 -9.934568825577361E-002
  0.540125980789725      -0.401358933501563       0.958449154407789     
 -0.713352985784841       0.114404473188049      -6.564342649694851E-002
 -0.176303214399878      -0.978176689383103       0.132619279499092     
 -0.297742939204613      -2.784834353183965E-002  0.353875961417444     
  0.277384371835599      -0.130071723313950      -0.478885153101588     
  -1.07380123545390        1.05533194169542      -0.255983397578261     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.909073896618345       -3.01274783399984       -5.34283465864585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.85013074386665       -3.61408427073599        20.0264905888338     
**************************************************
     Configuration num.    852
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.886758071137574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14287539976027       0.529523505513362       5.832371986410573E-002
  5.266610069368054E-002   8.14101749671057       1.371815569625778E-002
 -3.657820439963223E-002 -4.181583174513209E-002   7.78195839305135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.00068212470000        2.61570654525147        2.98428189948640     
   3.11105498109458        2.14692183076488        3.13377837887941     
   7.17820521728053        6.61098384506946        3.23014304057941     
   6.80872046932696        1.86784090523039        7.07595755998164     
   2.99803451993284        6.31823526629346        3.14022915170784     
   2.51412805168078        1.82113543925128        7.14327654936276     
   6.49793617572123        6.04622899198588        6.87425546125158     
   2.51104879190581        5.79781376049785        6.98773342581244     
  0.789192372353326        3.93952823279669        5.06060445108574     
   4.81562529306458        4.17782166677814        5.05353658890525     
  0.709262716651205        7.99151703594347        5.18823036578828     
   4.81867738292551        8.21349859947900        5.09388213774267     
  0.737777063364421        3.97472958078634        1.27336997875389     
   4.80566322592565        4.21156593579953        1.16770060311293     
  0.838430602346887        8.00795327352580        1.33114569031753     
   4.82777152269790        8.11373993696131        1.22781127524458     
  0.981668464199675        3.68690217160854        3.19300486267583     
  0.414182966378187        1.81975555375059        5.38036957573331     
   6.87743460432527        4.88039984968878        4.67988930888905     
   4.36557803396533        4.31258758804732        3.06640306744947     
   5.10414966708914        2.16749388885642        4.61071189294260     
   2.69578802403546        3.66484702859852        5.41081669372055     
  0.151688897987939        8.12622484477869        3.18785207306534     
   1.10803513930665        6.02248690882440        4.92720246854884     
   6.70748999545656        8.06277612138089        5.47316352893425     
   5.02353795135694        7.68977642779600        3.21291168628328     
   4.31738887196301        6.01222048951352        5.48437301701732     
   2.82435282325663       0.270133832012252        4.67009870295771     
  0.456305891759996        4.13713378888426        7.06566373491756     
  0.542454738598409        1.76102177324867       0.973098735633498     
   6.97676585563419        4.46783987460499        1.49686576676880     
   5.30195767220625        3.94742881084072        6.99075540007619     
   5.16572288343085        2.26004877003136        1.48191993757064     
   2.70580490063824        3.71525872178942       0.901999907340226     
   1.02754799110538        7.95536695194997        7.23332918470591     
   1.03952547956994        6.14066178279281        1.54141150984445     
   6.67501595965204        7.81451649246919       0.937578770620834     
   4.57808803032328       0.371452933118945        7.01992082547591     
   4.40072465657315        6.03993692007725       0.878677368684653     
   2.86203399695782       0.225318096068424        1.55165242317807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.421024708921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.447614917392000E-002 -0.101617454676215        1.26365667840908     
 -0.240652395015343       0.468108178252872       0.114269858609823     
 -0.198182062807991      -0.235095392538049       -1.31909518245754     
 -0.924867104955951       0.307407190999930       0.320008910795191     
 -0.352277627909752      -0.212346562396352       0.140510463615766     
 -2.665369489467031E-002  5.178155324527187E-002 -0.423759221268373     
  0.382128981596417       0.189710938611015        1.49404021003107     
 -0.222744245839503      -0.184380413659374       0.801730002026925     
 -0.677685905725388      -0.457213267420902       0.694936168415021     
 -0.329263463805704       -1.17990890546394      -0.185254539801049     
  0.618582416033121       0.239177004296204      -0.744630738666753     
 -0.586187819927931       0.401676706561036       0.195475017086684     
  0.638517248501450      -0.145104649905436       -1.07300802545463     
  0.242664058898562      -0.953135294060966      -0.371597195612073     
 -0.537584220317744       0.192759916444167       0.154087313170455     
  0.375377115165230       0.180402960585802      -0.388182345191956     
  0.414094596081858      -0.453245350079534      -0.338708753872774     
 -0.266531935423078      -0.549206026666821       8.408388954879249E-002
  0.432789124234106       -1.09274105160414       0.932145392263546     
  3.766182170432620E-002  0.499853233579402       0.881687662710658     
  0.192983547864534       0.979164403803726       0.387773865245788     
 -0.237879485050590      -0.132019874080632       0.139645975302987     
  0.786347014271412       0.741152461817425       6.755300949314795E-002
 -0.117113614480048       0.886278145128220      -2.368737872152681E-002
  0.530835700560859      -0.444335400210996      -2.976735500949818E-003
  0.140278965875353       0.142717740222431      -0.206091139994373     
  0.432390366594584       4.531800859179042E-002 -0.464188013692039     
  3.534976021363572E-002 -2.306843414709260E-002  0.540329963709700     
  0.110116476647098       0.558355441813159      -0.688529819695392     
 -0.606462060470050       0.157663603096279       0.441581421307611     
 -0.251741735042871       0.876787187626163       0.245267797040860     
 -6.453512396859386E-002 -0.573954346571332      -0.159703425164481     
 -9.184787124629228E-002 -0.152607249511487      -0.198883305194551     
 -0.468094536241530      -3.852578075935222E-002 -0.176735293905905     
  0.428501142049697      -0.854612952434333       -2.03084273050619     
  0.610530543621311      -0.661812493941345       0.160405607030326     
  0.237082416064587       0.478749100074537      -0.197227948513264     
 -0.675657909079468       0.505487117469775       1.554051503176519E-002
 -8.142821616891549E-002  0.124315260674186      -0.177760745509606     
  0.387136438106026       0.413898784861145       6.174600783355707E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.7090321956295       -12.3198774391678       -7.56765218947944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.36338191539109       -2.31094093619905       -3.85057026430446     
**************************************************
     Configuration num.    853
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.886758071137574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17202152029444       0.522492742455211       3.119801971988462E-002
  5.373022854679387E-002   8.23832549330112      -7.927244167778022E-002
 -3.611380167780027E-002 -4.128493127047210E-002   7.68315740710303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94806368218081        2.61069420713057        2.92866647044308     
   3.06931887261453        2.19535003987145        3.10916249355879     
   7.18157663074334        6.72979840218080        3.09045506587739     
   6.70787610831446        1.89911394615307        6.94621184112477     
   3.00896864991339        6.39706663504044        2.97017372070010     
   2.39658075701796        1.86144021491245        7.04467457957303     
   6.57640443770889        6.15273517829667        6.80605727081185     
   2.34986027446746        5.77571584583757        6.80164230301990     
  0.680666815196287        3.79502876318086        4.93440136447895     
   4.70266493860019        4.19705107420412        5.05909542516900     
  0.806960590392226        8.15014174064174        4.83121201250901     
   4.72500600889212        8.36692426096097        5.03638495133549     
  0.746897970778940        4.06568513071273        1.09252614142572     
   4.86529234912931        4.25200829595997        1.13597377575007     
  0.743027428930244        8.05740397300971        1.08930610163543     
   4.83288969222878        8.31340023519179        1.06220471039451     
   1.07136377971140        3.58145819945676        3.08143186079510     
  0.343024626800082        1.71557653101226        5.33331440875947     
   7.06317960994559        4.56045740583573        4.58985555144468     
   4.44548657928207        4.37401918365232        2.97624727052348     
   5.28163370086299        2.30574056721752        4.80396254668653     
   2.59164813529604        3.63523792229483        5.42934789675488     
  0.366357006139338       0.210495318918036        2.99306734007375     
   1.07081916816695        6.20855659067832        4.42793648303829     
   6.54126278309499        8.01658882038908        5.37465215754931     
   5.12904871497313        8.03760193577395        2.98674134377788     
   4.42825633630501        6.05477500670724        5.23387213036861     
   2.86449882062595       0.464587584292767        4.75650406349432     
  0.289663485364659        4.38684251797769        6.88065684160236     
  0.220723789925414        1.71649969099785       0.796047422855692     
   7.09504566026298        4.92922199447083        1.63599152602012     
   5.29800295494173        3.99505439488975        6.97697494125658     
   5.11695709386858        2.40020265194478        1.45880117805447     
   2.65520805939966        3.80239678354960       0.731180376073356     
   1.13739404891320        7.78140512527430        6.95203108540461     
   1.15706361393352        6.23483546228561        1.40016617572873     
   6.70469019721298        8.10707501729363       0.722637111593722     
   4.35475037454898       0.645667274874154        7.00813548233448     
   4.34823791787516        6.07872262368585       0.852613727817384     
   2.81289873120690       0.437431152050919        1.49557339710092     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.394973527953     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.221800059344371       0.542522436017557        1.18268422040132     
  0.165357428575975       0.405751617643025      -0.308030228973866     
 -0.333687495970108      -0.407679874840749      -0.143326479238567     
  -1.56484596882527       0.164134491367676      -0.776576077890614     
  0.626157917660384      -2.322446555293674E-002 -0.360773174487583     
  2.563359858440777E-002 -0.738877080862125      -0.287715717361110     
  -1.18914878174208       1.971867769251033E-002  0.688437265841305     
   1.50709607448936       0.270162480223215       0.511659395822643     
  0.207003785728895       0.305703811790796       0.261567615501500     
   1.09853013990240       -1.25369886065294      -0.413610960728982     
  0.378993042153373      -0.463062104136758       0.508773770529226     
  0.546261055971561       0.134037075086153      -0.375228094271462     
 -0.101642790069987      -0.243250796890091        1.50873277671639     
 -0.719112063899399       0.425368488985812      -0.416766972790881     
  0.227153904303807       0.832362069041080      -0.237091829560877     
  -1.01795676056964       0.353747061140780       0.190036235192170     
  0.357911059606023      -0.414702774746795      -0.948047501177613     
  0.104226363803851      -5.259590516406234E-002 -3.069294560303982E-002
 -0.909950181150515       0.883484023800340      -3.769542164205122E-002
 -0.570469772729631       0.312393995903396        1.74093651238378     
 -0.697617998755396       0.258394006153289      -0.661171906534200     
  6.138954547161703E-002  0.371763990761440      -0.547907722903697     
 -0.647957789760524      -0.270907724695620        1.25498788128430     
  6.857679323012618E-002  0.615704798917056       0.978131069363758     
   1.19999980809651       3.179218235252863E-002 -0.284984560295991     
 -0.384650016381285      -0.173962540446884       0.630536594807538     
 -0.567894222854673       0.595709443489169       0.226218839134802     
 -0.758153328975430      -0.412283851922994      -0.272400283297140     
   1.12038380468249      -0.513220467537451      -0.386254268254519     
  0.543308470132877       0.541942335486473       0.305535436842857     
 -0.348328947322365      -0.624184772036972      -0.825187411522531     
  0.259870105068009       0.101023698214711      -0.752537445291649     
  0.536058897708596      -0.833243871272383       2.844799170021480E-002
 -0.891575758483211       6.589232229076630E-002  0.242961568814906     
 -0.299060687250390       0.129732752448996       -1.95437329467324     
 -7.561720705730238E-003 -0.623357199590182       0.180164331334461     
  0.286919389400548      -0.250584673376121       0.130783476499909     
  0.838054612827547      -0.722084547034345      -0.437731752664116     
 -1.497816645142929E-002  0.816811444371919      -0.437190233084911     
  0.672673972664539      -0.171963782678085       0.321685295404457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.14962381636638       -6.76704315474230        19.5614495365099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8147896638249        8.80723354605843        2.09830033230665     
**************************************************
     Configuration num.    854
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.886758071137574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17140977225659       0.521865116738239       2.929897108951499E-002
  5.379628080934155E-002   8.24543490455404      -8.356000286742832E-002
 -3.608386336189666E-002 -4.125070609181206E-002   7.67678807507729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94346727600451        2.61248701686076        2.94125338645825     
   3.06557747486884        2.20106183199395        3.11105205280836     
   7.17673033352179        6.73111998401875        3.08259786799645     
   6.68354448045025        1.90780830202529        6.93289596067205     
   3.01385791276558        6.40109912274045        2.96291821785288     
   2.38649782705307        1.85981128952521        7.03319752779679     
   6.57778863737098        6.16074604976610        6.80851614432896     
   2.34833185438110        5.77315363204322        6.79423957030006     
  0.667059684998501        3.78656327175891        4.92841320048869     
   4.70096939461082        4.19827905886297        5.06276499527328     
  0.833175492004447        8.14678851405832        4.80141193680545     
   4.71370579027780        8.37762082878396        5.02858502399382     
  0.740512421517239        4.04696371673229        1.09505906332229     
   4.84031772213119        4.26107752224450        1.13533965217090     
  0.723464833797459        8.07547083113022        1.07091837498443     
   4.83494874378160        8.33544552758125        1.05132582127167     
   1.02772811110520        3.57239776679919        3.05511875126184     
  0.362417389628513        1.73476804669806        5.31285477155674     
   7.01859813944433        4.56151812262370        4.56409269436956     
   4.43813365101664        4.38500772556835        3.01791005176002     
   5.27988706392981        2.29874719356863        4.75923625923040     
   2.59884240036898        3.63750117711526        5.38858737789742     
  0.362203317699517       0.197774721969705        3.00090148179360     
   1.09533741364538        6.20461913246447        4.37953098719635     
   6.52131442213639        8.01346169495177        5.36999810673747     
   5.11337271700329        8.06813827479001        2.98007873880545     
   4.44512293973236        6.05183571838761        5.23516856326512     
   2.85886561002878       0.476316971764111        4.76446995015005     
  0.309364204732879        4.43921954515117        6.85324514704684     
  0.212411827733203        1.73554946944816       0.741762882869362     
   7.11128463063571        4.95373488995017        1.64232764229892     
   5.33759016715238        3.98256417590668        6.94973656862171     
   5.12751699351245        2.42826368435043        1.47506898041457     
   2.65175142242872        3.82578033047917       0.739888649693017     
   1.11861662850472        7.79926166829487        6.93538474549161     
   1.17745161842452        6.24361050786589        1.38967207358935     
   6.72519786701104        8.11759470177552       0.718391663680456     
   4.36730335404366       0.629208869614174        7.00631805422942     
   4.35393563689470        6.09666716120661       0.827199729477313     
   2.82546309955169       0.467000830562126        1.49616116963698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.511392839086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.235639817890474       0.543923684930441        1.11373308482649     
  0.207810920257210       0.472362334029014      -0.239061745078015     
 -0.358100169143112      -0.277006509185496      -4.054025878277836E-002
  -1.34518299014942      -7.217096961776743E-003 -0.985207279877556     
  0.671536466138365       6.040310431587113E-003 -0.424494383666800     
  8.440662312138004E-002 -0.732160514808826      -0.303933991738831     
  -1.31730965078663       0.136810442327423       0.582439612437099     
   1.46870192985358       0.476750036983474       0.483255852513218     
 -4.549881965614291E-002  0.470588423846786      -1.685640551965299E-002
   1.21035833068600       -1.22216217048116      -0.639549550428104     
  0.161846734892351      -0.128152777478630       0.759948932339814     
  0.791936025523976       1.910007709103150E-002 -0.423471609885614     
 -0.125893919453198       6.207210714218687E-002   1.31620985154855     
 -0.524850213110651       0.460805978034304      -0.350490199025130     
  0.346469884846665       0.513337244890192      -6.956969056337843E-002
 -0.889416317346903       0.235504374082648       0.430591754492842     
  0.526791843562588      -0.520368758623295      -0.727342423763578     
  1.224357738409402E-002 -0.342953809158628       8.630089664489202E-003
 -0.279673170949946       0.812563969531845       0.211579149450224     
 -0.560283050191255       0.338174679211015       0.952779280527031     
 -0.747279021139578       0.257902356184258      -0.380382709332689     
 -9.795536025943199E-002  0.297697674935076      -0.306200585815936     
 -0.622727443357630      -0.131944920912381       0.831850484265732     
 -5.975878509484556E-002  0.667221439280617        1.18387201064540     
   1.26636664048231       6.013900875773784E-002 -0.323717584704071     
 -0.309462307852680      -0.276061174517175       0.527258312188105     
 -0.689715006713205       0.678223954302421       0.285438777582464     
 -0.808280818824447      -0.425141592656331      -0.260138807371566     
   1.10179914625215      -0.775335944308304      -0.224506546668299     
  0.679419711326772       0.525943079403144       0.646467240765950     
 -0.542004624931288      -0.723268903897446       -1.03284213365893     
 -4.600534142642521E-002  0.195790741086031      -0.225052427798347     
  0.407584873359253      -0.912491533489583      -0.159021318564828     
 -0.753135273194782      -0.146297450704373       0.107580752100279     
 -0.106976672725475      -4.794376515822664E-003  -2.02898393827516     
 -0.101517126137153      -0.373542485930776       9.138703834531849E-002
  4.982369192110883E-002 -0.173657389172767       0.225360773162133     
  0.592785386896762      -0.463631964355083      -0.485780613531529     
  3.442125746160993E-002  0.601749349146775      -0.319222476225581     
  0.517474794135502      -0.192292899363918       0.183383802491062     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.63185581354679       -8.26043337403599        17.2373022675414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0340703207324        8.86536463618943        3.31378132278132     
**************************************************
     Configuration num.    855
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.886758071137574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17225485562720       0.519584793963388       2.775656733698889E-002
  5.384666391303503E-002   8.25182834299138      -8.548307017635312E-002
 -3.605815237512831E-002 -4.122131355288994E-002   7.67131810101638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94092651559460        2.61349988931432        2.95697610460546     
   3.06227609204379        2.20592057770203        3.11355262194192     
   7.17237749440551        6.73006875670683        3.07563664092700     
   6.65785215714849        1.91518306795518        6.91863087089036     
   3.02136392653168        6.40384392098171        2.95736345179875     
   2.37637590042723        1.85747543663927        7.02331690393756     
   6.57864294822743        6.16707275767095        6.81381036688838     
   2.34837316337319        5.77185039896563        6.79080712558671     
  0.653251197926332        3.78050933908794        4.92448775236245     
   4.70564940301196        4.19353893068610        5.06658760935997     
  0.859673363975171        8.14143755617689        4.77747125944180     
   4.70676371411586        8.38748055015088        5.02202008468414     
  0.734321535989713        4.02891497953725        1.10453107275636     
   4.81393678949284        4.27143869182914        1.13330199134353     
  0.706225849489294        8.09483272580446        1.05660371888788     
   4.83384469777264        8.35422803910471        1.04580120098203     
  0.997876578090909        3.55526545000025        3.01946221501442     
  0.382961137934641        1.74899893220664        5.29677030910467     
   6.97382898403435        4.57694344279522        4.54284459830613     
   4.42100834621815        4.39765681783634        3.07498172356020     
   5.26820826983294        2.29444869178873        4.71136184313229     
   2.60797132552782        3.64434628130649        5.34528359495923     
  0.347311942713474       0.183456098335961        3.02026212347077     
   1.12365844459844        6.21168487619208        4.34982710858267     
   6.52254731778045        8.01047840155796        5.36214998242082     
   5.09564386309595        8.09376489606336        2.98722621489515     
   4.45347925198284        6.05454468796263        5.24206837948684     
   2.84006987231127       0.481507505910728        4.76600590281323     
  0.345131846602686        4.48088796046099        6.82468027722700     
  0.215809862104926        1.76033464102492       0.696115880924550     
   7.11723523076300        4.96660656333854        1.63459683191132     
   5.37958251843746        3.97197966276026        6.92236554188777     
   5.14455643216944        2.43580652263825        1.48868250115547     
   2.63778106401816        3.84584759566531       0.752970493285088     
   1.09880276504778        7.81621173289951        6.88856736879063     
   1.19361715023868        6.24418721033566        1.38676378633899     
   6.74686909633142        8.12680381678728       0.721079468308931     
   4.38811027432468       0.601816001759472        6.99926242751733     
   4.36287406804548        6.12481463300220       0.802833448321382     
   2.84214275117590       0.493445777098086        1.49884903393508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.721520982472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270436535243561       0.511917709510510        1.00369449903494     
  0.242670655349135       0.527610081851060      -0.129121484014564     
 -0.342116181756604      -0.154050756252933       8.926051885803153E-002
 -0.967876276425887      -0.225404706893541       -1.06837225060175     
  0.662342980708026       4.604054033355047E-002 -0.342268580821370     
  0.128576276130528      -0.730073566217179      -0.407565450884464     
  -1.26794960098346       0.223884871393595       0.431016106934051     
   1.45372330720064       0.699520209237465       0.343118957065119     
 -9.860858894362201E-002  0.606454448756841      -0.293965391872702     
   1.16958172799028      -0.914233491026004      -0.803364261994249     
 -8.318088894356254E-002  0.119996804226620        1.07636775866506     
  0.933414703616418      -0.164496899732875      -0.524185861634040     
 -0.205022022952148       0.326383657114856       0.983340435577915     
 -0.276429159222279       0.315994588076318      -0.160996776393990     
  0.495103460936237       0.164047414931157      -0.116464082186164     
 -0.661401613179534       0.137485050585342       0.679961189734648     
  0.528336004152629      -0.535539847697679      -0.316729076496130     
 -0.141453281969572      -0.472353154705876       5.020537572355577E-002
  0.292347652885037       0.681372521412156       0.391882214740209     
 -0.492097213112212       0.296532613866335      -4.994964782496965E-002
 -0.715386377933364       0.211253609150595      -3.735327037208672E-002
 -0.269890812132652       0.176481604625402      -2.424561262927044E-002
 -0.574796797151400      -2.078050996866822E-002  0.158722660119354     
 -0.214957384923505       0.580317780281066        1.23467986778504     
   1.08313444237206       0.113380128388457      -0.352363374083104     
 -0.228117415312803      -0.376393263918573       0.317770833796492     
 -0.713046213587593       0.599319592096436       0.350377327867592     
 -0.487379069398710      -0.410139471829168      -0.196080846113123     
  0.786425799988803      -0.944981553720341      -3.215967152007187E-002
  0.717906788361177       0.377500089080300       0.863367141203492     
 -0.681032485547661      -0.755164594813641       -1.11281749189763     
 -0.377278205532100       0.289830772096579       0.256104692555892     
  0.180368377211181      -0.630673495789077      -0.364574934012112     
 -0.397439786657233      -0.338738328577862      -1.587589286237375E-002
  7.626512124590277E-003 -7.289984102496372E-002  -1.48966604685292     
 -0.237029271155906       2.226410273269114E-002 -5.089990026024815E-002
 -0.183651014807983      -0.110060518154615       0.300165886747848     
  0.297202102939150      -0.163262594995492      -0.479928960513683     
  0.105652346805409       0.237031053408740      -0.154438553638303     
  0.301848898740470      -0.253576261801627      -2.278237412082107E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.20209595366588       -11.9141903915493        13.3007784583069     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.92035155522295        9.11870359241531        3.88160774147486     
**************************************************
     Configuration num.    856
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.886758071137574E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17460100295480       0.516099059690081       2.684512666358949E-002
  5.388679850007683E-002   8.25854376380235      -8.476251716974907E-002
 -3.604222445762085E-002 -4.120310491937863E-002   7.66792946033943     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94090699354929        2.61462631560383        2.97705489278602     
   3.05988938066052        2.21151514796678        3.11680636347117     
   7.16943148828185        6.72732078343497        3.07287995036766     
   6.63269511129074        1.92139068449248        6.90528818310641     
   3.03168738658447        6.40592419230440        2.95409796774284     
   2.36587467913171        1.85407483963481        7.01567822450790     
   6.57854698690304        6.17335349662022        6.82382242489847     
   2.35126237857231        5.77036352257075        6.79032344421395     
  0.638669524445412        3.77829338784464        4.92085544866959     
   4.71657019096706        4.18518679578826        5.06939789361610     
  0.885632500152333        8.13816787833081        4.76057670687387     
   4.70415932213050        8.39709098257424        5.01922233340003     
  0.727951845635430        4.01409092615573        1.12147302725259     
   4.78682650059715        4.28064424174561        1.13290137404084     
  0.690502968369194        8.11531634788956        1.04486040732166     
   4.83148022114432        8.37224217415342        1.04625617448586     
  0.979308578714404        3.53140077522579        2.98250907861145     
  0.402654136253040        1.75656597917909        5.28490195301444     
   6.93673839900122        4.60287490638183        4.52713687254815     
   4.39623946353546        4.41291557608652        3.13254819962125     
   5.24499871055741        2.29380219969831        4.66566271939437     
   2.61362821721954        3.65104091849064        5.30540815779372     
  0.320926924424030       0.169723413119012        3.04182044990173     
   1.14871268246671        6.23014835453957        4.34096565159834     
   6.54282079639786        8.00689798966945        5.35384569258570     
   5.07406078274325        8.11487694330083        3.00147205277036     
   4.45372763030380        6.06507639946313        5.25833887787378     
   2.81382334194168       0.483630425523022        4.76520972971047     
  0.394392497868277        4.51056708823408        6.79849552544993     
  0.228895615177080        1.79036089619138       0.665180039289712     
   7.11363217376308        4.97003222313850        1.61320519830474     
   5.41440383486433        3.96246673832182        6.90179804717520     
   5.16113692563005        2.43144989845278        1.50076999935034     
   2.61728856906376        3.86215627290429       0.765901660392725     
   1.07979010995288        7.83215415329202        6.82253505349526     
   1.20699329927994        6.24494612659053        1.39001853253914     
   6.76665617060021        8.13751584144501       0.731977480417198     
   4.41414359522477       0.572467247825653        6.98983541956644     
   4.37425964677280        6.15535960612299       0.780272718715350     
   2.86218264725448       0.515859376131132        1.50203571518849     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.829374189423     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.313542512629982       0.425891004861012       0.804763323742279     
  0.255929895509325       0.537335775684205      -1.520459241659252E-002
 -0.295957805928246      -1.725499003062933E-002  0.189939128022319     
 -0.468577041836075      -0.448360974003282       -1.00063891258549     
  0.573115948905760       0.128903168434327      -0.176623456628434     
  0.129254964540151      -0.703654968567767      -0.546441499132313     
  -1.06520016645222       0.258005417743990       0.274139564714229     
   1.45334735445681       0.944051939463273       0.144590815247963     
  5.697728822429721E-002  0.682870047274614      -0.443450061724401     
  0.977692202177127      -0.419375263736324      -0.826188785693673     
 -0.410711615147274       0.282522287050329        1.35599064176329     
  0.980002625017447      -0.385959915031956      -0.654909803106496     
 -0.293467899228385       0.549914876991984       0.463695297022369     
  1.551537752548608E-002  0.120104076830300      -4.570609167080091E-002
  0.624179383373141      -0.126271902005078      -0.242054185007262     
 -0.423796638828178       6.640057449822945E-002  0.868149824131356     
  0.420707640826124      -0.478493542131717       0.190894506251322     
 -0.347322791396415      -0.426511824909244       7.884207286294213E-002
  0.673840349543272       0.508331715990981       0.493719566542071     
 -0.400390350318975       0.230930459985012      -0.915419783399286     
 -0.588071583714593       0.143988117975420       0.309260780285499     
 -0.385480906864479       7.060704700322430E-002  0.221502552120670     
 -0.511407598776960       7.019996643399808E-002 -0.512303019708297     
 -0.314012128344501       0.356961044426144        1.11109981351388     
  0.702910033406802       0.196339170969516      -0.377741498992314     
 -0.121267512804692      -0.479969753848185       0.105453851770860     
 -0.640719214818436       0.370093289447479       0.365977262154878     
  9.558346977226452E-002 -0.363689929087902      -0.129543302282164     
  0.185491680776442       -1.01817914503637       0.162463392773100     
  0.616407082018953       0.128169465843846       0.912484607625834     
 -0.754925267084913      -0.706080436459951       -1.02613403419795     
 -0.645211226415096       0.372179898059407       0.552947610056800     
 -4.862809968817881E-002 -0.245009896373701      -0.531229611625912     
  8.332792108949487E-002 -0.481534777017016      -8.009552267982074E-002
  9.068219311105101E-002 -0.108882409367253      -0.612037955458479     
 -0.391924103999535       0.378857142445522      -0.188283243745587     
 -0.372261327323785      -7.271650274537991E-002  0.315146718612477     
  4.040071653207303E-002  0.110948406469991      -0.404519422832332     
  0.167822587490726      -0.127022068148618       4.343783313324250E-002
  5.495926372079867E-002 -0.335043908825144      -0.244126755979213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.60365672146015       -16.0145561622354        10.8941109444112     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.37711580016148        9.33021536932379        3.50866258321660     
**************************************************
     Configuration num.    857
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.917105784058893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17700896883913       0.512365479015422       2.705393251576095E-002
  5.392269209742872E-002   8.26473650877048      -8.385858483187252E-002
 -3.603039009161504E-002 -4.118957599236252E-002   7.66541171663439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94131369953006        2.61677975147740        2.99878908231468     
   3.05823834127747        2.21775703530659        3.11935576186600     
   7.16596914075756        6.72384743049756        3.07206182495201     
   6.60777441740620        1.92755542877938        6.89280546803899     
   3.04350660735403        6.40665499180731        2.95091570487173     
   2.35388469525365        1.84908649244936        7.00828698923609     
   6.57649241990250        6.18011512051639        6.83621566598727     
   2.35707687136461        5.76968236482673        6.79077840434255     
  0.624576954842764        3.77889675759085        4.91494890602549     
   4.73319871924516        4.17549949699591        5.07097179760277     
  0.909791445574173        8.13661909011430        4.74952591506967     
   4.70504345551641        8.40523265233134        5.01458030200499     
  0.719181559605853        4.00294506554607        1.14014325011813     
   4.76001177466006        4.28701969422217        1.13322275781797     
  0.675642872556090        8.13392266454208        1.03130398234511     
   4.82857618167067        8.39125071711400        1.05266130512812     
  0.966468249902131        3.49783762439829        2.95054926517906     
  0.414613861546193        1.75524467301924        5.27577147877293     
   6.91030817050955        4.63690693112424        4.51857073402555     
   4.36273141564002        4.42988407179014        3.17809609839147     
   5.20847030991752        2.29599706045813        4.62836781656650     
   2.61204880265300        3.65482051237805        5.27020389314395     
  0.285854016584264       0.157536135430413        3.05344058278095     
   1.16884361518989        6.25417050254207        4.34879652196461     
   6.57286100329599        8.00659638081805        5.34131483427954     
   5.04928398009716        8.13001016346350        3.02089293271133     
   4.44324998813147        6.08143551397777        5.28150913840888     
   2.78909434451920       0.480679127415743        4.76477315995700     
  0.449034516128158        4.52626375302596        6.78006232071685     
  0.250072825924696        1.81991381907050       0.647843156365404     
   7.10186785317304        4.96596380509802        1.57738010688827     
   5.43872692666011        3.95741164535738        6.88812807487936     
   5.17691717350074        2.42562031431983        1.50635811495168     
   2.59600437102810        3.87092717243640       0.776991151621649     
   1.06314014773510        7.84405445085138        6.74969500645056     
   1.21416382837667        6.24786303914932        1.39581863386388     
   6.77957687762243        8.14937223893976       0.750337695666079     
   4.44353182066710       0.544706174200317        6.97597644829958     
   4.39001321687975        6.18601911811241       0.757384940214270     
   2.88239184644332       0.536288795348978        1.50200794774595     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.763610062590     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.366566201517741       0.269605404638837       0.556880505235985     
  0.226291333172178       0.496662342636900       8.890950818467949E-002
 -0.212839628033774       0.149636147752211       0.248045611346867     
  4.603080508644160E-002 -0.650298875679295      -0.825836155948312     
  0.389276027994097       0.258726863468045       2.416636276891988E-002
  0.132027421956977      -0.652414332696027      -0.686376831306816     
 -0.816268642314963       0.294238091242233       0.113285224063121     
   1.46890662767199        1.17422927256982      -6.479784053285867E-002
  0.328019953242653       0.698202193019195      -0.425508192980595     
  0.626281794720381       0.155180088722315      -0.772267934071952     
 -0.842297510295680       0.412059435237392        1.37317125300394     
  0.967749801884231      -0.605422552854048      -0.734524423980653     
 -0.305521395753942       0.709602984203241      -0.159409242303905     
  0.285485164626367       1.281151568540726E-002 -3.859662827811827E-002
  0.696782994453362      -0.316134878323651      -0.274699026425619     
 -0.216625866577735       6.433033145903600E-003  0.883855383657119     
  0.245220401250144      -0.362456496032243       0.706732042030675     
 -0.542134565690889      -0.220672978789358       8.125966910193529E-002
  0.859736879695831       0.298855570787881       0.513381801689934     
 -0.248035924861716       0.143529893220888       -1.49886434509661     
 -0.352762310420962       8.662466484017518E-002  0.576437435517402     
 -0.432019173326719      -3.663799218626547E-003  0.404468351138909     
 -0.416059462799658       0.131924610890681      -0.904859119013652     
 -0.335609582302341       2.626153192698530E-002  0.846262709131366     
  0.308644991764353       0.244565321493593      -0.373315446978734     
 -4.644073990309186E-003 -0.562848609991206      -0.136238065925708     
 -0.481653552936991       5.662218465307009E-002  0.307360045908802     
  0.682924532073008      -0.254468079155659      -0.118463754666888     
 -0.539360546140741       -1.05254705107791       0.276661579588449     
  0.395653689212272      -0.148592229053022       0.829842760909798     
 -0.780167211281015      -0.596087102650720      -0.774690999780568     
 -0.821320162598769       0.416603367537281       0.671350588879412     
 -0.229495327913023       3.604946032450963E-002 -0.608256972657806     
  0.557593627942744      -0.547673626611041      -8.247210648995851E-002
  0.175320197564273      -0.143211353158249       0.339581005154875     
 -0.513753287686287       0.598921957441070      -0.285847745676620     
 -0.494640692395951      -5.997814227963380E-002  0.264226916850537     
 -0.157736364725599       0.336436884017422      -0.183089123678324     
  0.184436124945589      -0.436899993186449       0.272888461936986     
 -0.173169197729738      -0.420029476739899      -0.429877297452863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.883011870843344       -18.5228654450637        11.1513351675752     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.466482371447996        9.65382478985743        2.47638620469638     
**************************************************
     Configuration num.    858
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.917105784058893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17955659301349       0.509040145172010       2.928561211234365E-002
  5.394500944649274E-002   8.26958688787525      -8.190834693567416E-002
 -3.601926415034345E-002 -4.117685692930498E-002   7.66304468923403     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94214557153301        2.61962017674802        3.02324628557145     
   3.05719141805398        2.22420577482506        3.12374121826987     
   7.16235338335636        6.72028879133980        3.07393946774989     
   6.58318828524986        1.93307424892102        6.88169122511272     
   3.05650543870076        6.40591221463935        2.94900629255788     
   2.34105076644788        1.84329788565016        7.00136251739428     
   6.57300565011741        6.18631215454737        6.85122544048772     
   2.36507466708920        5.76998450306069        6.79344533376649     
  0.612225050996338        3.78370515379205        4.90877260673799     
   4.75302157832273        4.16651083842745        5.07156623177236     
  0.929841244773059        8.13554931515982        4.74732653530066     
   4.70925010094081        8.41068776152981        5.00817428540263     
  0.708287992983511        3.99440147167658        1.15755579725869     
   4.73615167606475        4.29125690686612        1.13412556922784     
  0.665462409347783        8.14926031974733        1.01725583968093     
   4.82470963669085        8.41101197064743        1.06700279892743     
  0.960748583037310        3.45710065004023        2.93413855591379     
  0.415481392102502        1.74724279328239        5.27039030076682     
   6.89769618112377        4.67585335728418        4.51931989325961     
   4.32461697171674        4.44719736702145        3.19914520189341     
   5.16497790385283        2.30160634346909        4.60294775234940     
   2.60339352414349        3.65417363066069        5.24247320513846     
  0.242221040700361       0.145746086709330        3.05022356894421     
   1.18315035625620        6.27565987343130        4.36993211154990     
   6.60663826672172        8.01207912642053        5.32294261045626     
   5.02434356471239        8.13536584307063        3.04003694353899     
   4.42211257899673        6.09808833377217        5.31065394377724     
   2.77808299549529       0.473950359826740        4.76529401949722     
  0.494348004929622        4.52816342308370        6.76802636929600     
  0.276168986617324        1.84689644057272       0.643911238538308     
   7.08071077474339        4.95522525974346        1.53084783161956     
   5.45154740032163        3.95902012589015        6.88604937527282     
   5.19024722791491        2.41799763532999        1.50456109979560     
   2.57922900235818        3.87219704564786       0.789461367834436     
   1.04861963928409        7.85435351099837        6.68409122718097     
   1.21604547533894        6.25919585936879        1.40355415197005     
   6.78480037381462        8.16263799210941       0.776216294501463     
   4.47006222634307       0.522547002635226        6.95887293786231     
   4.40715096817514        6.20836051954502       0.739744224024957     
   2.89792407791055       0.550634366700791        1.49525578855926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.624029054779     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.401687668432541       5.522965556320793E-002  0.250245143794009     
  0.161893171770457       0.410726338603617       0.108959066784336     
 -0.111560923167191       0.351458083316902       0.243407306895119     
  0.500827957447555      -0.801412024962682      -0.565123899174070     
  0.123019738407489       0.428526982756874       0.206462816737380     
  0.160892573712996      -0.574021955123685      -0.792538948272527     
 -0.620973352316182       0.376235242616319      -2.645783288566540E-002
   1.44395087532586        1.33593741168085      -0.235210750662286     
  0.640999165655516       0.656762291031759      -0.304450930233787     
  0.172494463579232       0.720107766521856      -0.726190783845447     
  -1.30998699058866       0.556003350259521       0.993327356501313     
  0.952190807158165      -0.788102215219302      -0.722935904864962     
 -0.246513414976365       0.783431852915294      -0.701782602335176     
  0.514692207597246      -7.763429769839127E-002 -7.358301961656806E-002
  0.677796364817723      -0.380602846557581      -0.180193631701226     
 -2.203261100824534E-002 -3.304483697363145E-002  0.684700468324515     
 -9.083837040344191E-003 -0.170599344326850        1.04890537402430     
 -0.678538388565735       5.309221191507753E-002  4.757267461213527E-002
  0.871108532567550       7.906246008357999E-002  0.466818756844015     
 -4.786427541882273E-005  9.246010567362212E-003  -1.65698341899734     
 -4.011759943052778E-002  3.518229699748719E-002  0.743194559518334     
 -0.427795765514037      -3.668599052925739E-002  0.526667300859870     
 -0.230690989819896       0.164342704440077      -0.911928606765064     
 -0.289403898713481      -0.322791351531785       0.518871229023487     
 -3.388491760137465E-002  0.231075876748332      -0.320345313098446     
  0.103829262131271      -0.608100814192030      -0.346293840581830     
 -0.255134005817933      -0.254325825272819       0.168668863066436     
   1.00943541796272      -0.117143521156537      -0.160074387764175     
  -1.12047863197875       -1.05334050949003       0.335681069583216     
  0.114928430749948      -0.407902026684288       0.669026349875939     
 -0.672911383579504      -0.463648694702243      -0.400489334506603     
 -0.913713437034734       0.402116262755363       0.596714685312848     
 -0.337071208160813       0.217191382975763      -0.574652166669845     
  0.860617618327798      -0.536974108164403      -6.390013262671389E-002
  0.269838389631631      -0.212319979625479        1.26550948365900     
 -0.583512581544811       0.623915464227228      -0.354382629325217     
 -0.561499904114509      -8.307687604845460E-002  0.142169084804275     
 -0.263483984946792       0.488049080809283       0.138456965349026     
  0.146256759017454      -0.617852724677500       0.473409058022320     
 -0.360322074811984      -0.462420378052634      -0.511459845535798     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.592182727026571       -19.2182186499389        11.8213466969639     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.44070614348722        9.76179098419574       0.955744065692209     
**************************************************
     Configuration num.    859
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.917105784058893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18244934954564       0.506630797146537       3.110610768095036E-002
  5.396514743710584E-002   8.27447305476065      -7.944131188734421E-002
 -3.600821599363783E-002 -4.116422678877241E-002   7.66069421038409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94402490113407        2.62344083358921        3.04800020826914     
   3.05632927221290        2.23105604685727        3.12891137727205     
   7.15963280417224        6.71887301192657        3.07627051191542     
   6.56039336569746        1.93830668992892        6.86887612769451     
   3.06885531312777        6.40653591079870        2.94835762831789     
   2.32980980085122        1.83671654789833        6.99429690638262     
   6.56741598375354        6.19477215635728        6.86675010394700     
   2.37543902362354        5.77346839805056        6.79577135632699     
  0.601991398088256        3.79180555558361        4.90336869819706     
   4.77388873520819        4.16304130248729        5.07007821038183     
  0.944572739510588        8.13576405173648        4.74896619231904     
   4.71650495838526        8.41338031454959        4.99895490963543     
  0.696739037558606        3.99006659924290        1.16996608476880     
   4.71475458090343        4.29542400654822        1.13492614587649     
  0.660036597233901        8.16239200438245        1.00350762966868     
   4.82231233001254        8.43196949310786        1.08589761841275     
  0.951916240407416        3.41421982221120        2.93729994787318     
  0.405548381622339        1.73781542860659        5.26844492236414     
   6.90000348537673        4.71756144790349        4.52636289820884     
   4.28542761030155        4.46538874312505        3.19552179038527     
   5.12054444739259        2.30969063074940        4.59216487260454     
   2.58967027613551        3.65177234804235        5.22299603712340     
  0.196274709153212       0.137359592850064        3.03140146455775     
   1.19552739975872        6.29512769171120        4.39759397124719     
   6.64118950297954        8.02127679689214        5.29745592663603     
   4.99954420830132        8.13364944256720        3.05977296425641     
   4.39595061602323        6.11020515175745        5.33963128427423     
   2.78531029252248       0.465080741377540        4.76384946674152     
  0.522170567870916        4.51593172412176        6.76287261874957     
  0.305597213713432        1.87112884313376       0.654557635180113     
   7.05061888632742        4.94042899866395        1.47568384959206     
   5.45197540286512        3.96751015248478        6.89129615484419     
   5.19846318739150        2.41223238667590        1.49550130116069     
   2.57521200315680        3.86428848416590       0.801347079011225     
   1.03612261118072        7.86295138095075        6.63720241264226     
   1.21082640147630        6.27849698944346        1.40783248242384     
   6.78125495874680        8.17762400307332       0.803196609563461     
   4.49536150568845       0.511932281875529        6.94178089758061     
   4.42775086266011        6.22143317236732       0.728379603599408     
   2.90916329861702       0.556394410983814        1.47838406359174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.518575424983     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.391766698864208      -0.173332508564081      -9.571823279680022E-002
  6.981888512257321E-002  0.303336018804470       2.976605868859923E-002
 -2.666720396622810E-002  0.545522636990326       0.170490751094439     
  0.843042799260237      -0.851816562999906      -0.251991008463951     
 -0.168889845690488       0.629901537752938       0.306549910460404     
  0.216575122100960      -0.456618043043279      -0.846309549724665     
 -0.472568255790281       0.435202517620882      -0.121781258026675     
   1.28592721705014        1.33783923511965      -0.324498067649324     
  0.954998418162519       0.598578810375607      -0.112640996641819     
 -0.317388374855465        1.17870532335832      -0.703205327557176     
  -1.68615722899328       0.764704210837468       0.432347089554030     
  0.966982019911560      -0.888086020592155      -0.585851181597031     
 -0.137128272888984       0.738075028362242       -1.01360464868111     
  0.734660436546093      -0.178041434477506      -0.137902046610286     
  0.584247284945581      -0.342675841394807      -3.098565870789288E-002
  0.134008626955181      -5.125416700552384E-002  0.367773586459912     
 -0.249747312544682       9.939108718277676E-002   1.07716319954596     
 -0.737670840794854       0.251055550255768      -1.236196062129273E-002
  0.723767555674411      -0.128206322849210       0.381641349901491     
  0.326293024777404      -0.192501494034552       -1.46763985931979     
  0.309278118432426      -6.126742965184926E-004  0.795232656545424     
 -0.399390468256193      -4.092130411327454E-002  0.580657485529250     
  2.281615166027930E-002  0.157961012583249      -0.639862731688937     
 -0.223452790952207      -0.635270873625597       0.197521664526185     
 -0.322566674772179       0.190707333319717      -0.242719848124074     
  0.219622170303463      -0.624655964044790      -0.559168618552143     
 -9.613686261298092E-003 -0.467144081503967      -1.069407729508224E-002
  0.959654265600229      -4.429436372178025E-003 -0.200758883414007     
  -1.39954968226788      -0.957948179070600       0.351164494674091     
 -0.170516281154293      -0.650940572524522       0.455518938700995     
 -0.401686683176686      -0.329459165713031       3.926090026371201E-002
 -0.931809011075416       0.328598911551907       0.398307552960536     
 -0.367804803382355       0.315756294154017      -0.431896753591515     
  0.856958365456999      -0.434706109219811      -1.849809865874451E-002
  0.354747581468475      -0.280349839617582        2.03801687379348     
 -0.577782991105405       0.495540092441255      -0.372634254151632     
 -0.557974433552943      -0.124536967901745      -5.722889956097831E-003
 -0.302982028211170       0.544183781821488       0.405362229902759     
  3.629604862287384E-002 -0.670513876593563       0.614407382534982     
 -0.503633334431042      -0.445112080869545      -0.455897536352473     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.642374415565988       -18.7738870244917        11.0435070911403     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.45903193008407        9.59972736254800      -0.461389415961994     
**************************************************
     Configuration num.    860
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.917105784058893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18530072656272       0.504304828484092       3.473057483388507E-002
  5.397535548426911E-002   8.27760334834710      -7.728356437008907E-002
 -3.600091890465772E-002 -4.115588483076581E-002   7.65914176559450     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94613664698860        2.62698025668196        3.07398747958629     
   3.05543517927014        2.23724032333877        3.13466682487151     
   7.15750402454194        6.71640225070973        3.08050334054529     
   6.53888025112697        1.94214198553501        6.85745555108067     
   3.08009011260331        6.40707930971033        2.94898204106012     
   2.31854885103653        1.82906205799839        6.98756941411003     
   6.55994557248616        6.20271187769276        6.88351992186535     
   2.38949210072280        5.77825724074246        6.79879444214578     
  0.595600499111352        3.80153027348811        4.89726387267047     
   4.79249696631058        4.16649068949132        5.06651763684564     
  0.950819403272555        8.13756179460349        4.75328864996424     
   4.72826223924216        8.41024259128142        4.98967695521752     
  0.685243471441660        3.98698617464382        1.17655543060954     
   4.69833645456011        4.29802706850879        1.13816024437349     
  0.658216800185547        8.17232715742394       0.990812461341093     
   4.82220413633392        8.45212188060215        1.10921999291565     
  0.940071963780865        3.37485326380982        2.95992278766679     
  0.383101339023350        1.73223852171096        5.26803065166260     
   6.91235346973222        4.75901899570072        4.54074565020267     
   4.25285985333524        4.47989621748376        3.17580170270890     
   5.08095707705156        2.31845140039019        4.59815033678903     
   2.56811730136004        3.64655114320788        5.21413928570994     
  0.149068773231120       0.129807437309302        3.00131474388441     
   1.20716530865322        6.30917481402600        4.42721659241469     
   6.67756976743151        8.03391356460409        5.27016556514611     
   4.97580647119124        8.11928451622794        3.07600778593962     
   4.36665277303042        6.11262214438914        5.36759782577815     
   2.80896742871639       0.455436029001575        4.76111491773372     
  0.530631628144760        4.48799610800068        6.76765076628464     
  0.331122339951113        1.88664998317591       0.674851745615901     
   7.01337351532362        4.92114562282819        1.42279195998988     
   5.43794311949145        3.97966356244840        6.90151561113651     
   5.19836449006973        2.41501877603561        1.47924270194710     
   2.58308888359829        3.84504294069699       0.813466309947019     
   1.03072867569736        7.86743116049464        6.61636285858289     
   1.19822212689035        6.30227810998553        1.40637133441932     
   6.76804433202765        8.18851701654671       0.832490608660662     
   4.51721982126344       0.507117850154048        6.93253162363547     
   4.44883816004690        6.22600004266559       0.724948958103739     
   2.91761486380288       0.551381041834108        1.45300755075899     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.502763162665     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.346641071205250      -0.380907956874150      -0.444687413444297     
 -3.151976702129022E-002  0.190237760453758      -0.115034379108124     
  4.061977081889467E-002  0.718879852131891       4.056845055130733E-002
   1.04064407154344      -0.793204734098376       6.912065824186753E-002
 -0.477998614832740       0.840607693167259       0.314674733077880     
  0.307386591675064      -0.326353819861549      -0.836119315947471     
 -0.345880788728387       0.444178719287705      -0.154384038390779     
  0.955000819256170        1.17368323794807      -0.319438789343243     
   1.19134808164047       0.565788912717387       0.189881906800730     
 -0.724821364912849        1.45787670367185      -0.622537139389013     
  -1.86931923737595       0.926628091098891      -3.951570578339359E-002
  0.988280948760859      -0.883143663738863      -0.322673828088770     
 -2.902783539311291E-002  0.595473910981948       -1.10924893439964     
  0.924006779188310      -0.236601517004278      -0.256179640766740     
  0.436033201109203      -0.271634608631520       0.121893623490275     
  0.246487219423662      -9.359630715607642E-002 -1.006074290288252E-002
 -0.435745494810979       0.402837486139883       0.783203711364682     
 -0.708614446165635       0.281375813265557      -7.520773613662599E-002
  0.469008981829526      -0.305653471858900       0.274506223507033     
  0.644189317051338      -0.417405367179359       -1.09202847050816     
  0.629113438069042      -3.385127093099770E-002  0.732838232017983     
 -0.295691364048902      -2.793043384659311E-002  0.550685219349408     
  0.303697480544027       0.159353783317635      -0.215021017104940     
 -0.165255086932543      -0.825378695793441      -5.942283280253122E-002
 -0.581365579407658       0.131242891732523      -0.156509374903041     
  0.349348310410877      -0.591089119639583      -0.685581264143853     
  0.246916057491880      -0.548045606702276      -0.220340868516297     
  0.560091934556128       6.016162510880974E-002 -0.219753373531085     
  -1.36805538698761      -0.735132635381918       0.321339656915693     
 -0.390802596847986      -0.826119365550454       0.248860542001641     
 -1.150853704304018E-002 -0.226501421008519       0.472389699820215     
 -0.887341548328424       0.220431288288040       0.127491880986615     
 -0.314731391737496       0.279197815692848      -0.177717055305308     
  0.601078920802578      -0.259090428874524       4.284143744930315E-002
  0.399727552903694      -0.291433969511348        2.45054546267933     
 -0.493269908937723       0.253549645749094      -0.332860064856002     
 -0.468106259344140      -0.164696952457135      -0.173771583848387     
 -0.285340447943308       0.524354560117121       0.460928555614910     
 -0.124702492070768      -0.661183838535364       0.689944534409702     
 -0.637150399377245      -0.348559875880214      -0.253950612472700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.86434803804891       -17.7559349012849        8.47681089574197     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.74021618372402        9.26296364037960       -1.81750419290994     
**************************************************
     Configuration num.    861
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.917105784058893E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18734102118658       0.501806027584837       3.838035223853885E-002
  5.398584945849799E-002   8.27997399222027      -7.624170068101990E-002
 -3.599251672439350E-002 -4.114627954362766E-002   7.65735421428352     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94859077696249        2.63081948383921        3.09909629951571     
   3.05414493831783        2.24355500721124        3.13957295026286     
   7.15486185923344        6.71308606267936        3.08402574541930     
   6.51793299320291        1.94495036744251        6.84671850696332     
   3.09093867930705        6.40809622946010        2.95033222199922     
   2.30656862366201        1.82176685569737        6.97814935636327     
   6.55209279539713        6.21035947167556        6.89873792026195     
   2.40576314678086        5.78478780011480        6.80102920367707     
  0.594777554660344        3.81405448186320        4.88933249358106     
   4.80658559112800        4.17779371370202        5.05873858423145     
  0.951199196783973        8.14255224795258        4.75524493561780     
   4.74544359288528        8.40220196550349        4.97837343519020     
  0.674204306295911        3.98497503992112        1.17710992249313     
   4.68597654503997        4.29845663859912        1.14027855339645     
  0.657412907787144        8.17976397106547       0.976981855821541     
   4.82315588628783        8.47122084312941        1.13245594162045     
  0.920974120614095        3.34112868080623        2.99576200427283     
  0.347010148621829        1.72783092130837        5.26504511245575     
   6.92907061041616        4.79434511454020        4.55722824617108     
   4.23203629159815        4.49035670635849        3.14556923503327     
   5.05264692570522        2.32430374010342        4.61700008221839     
   2.54214185204880        3.63832177553307        5.21249379434822     
  0.105148526885827       0.122756677757188        2.97008295034069     
   1.22030560396108        6.31318910523323        4.45353385884641     
   6.70601978093651        8.05079973215373        5.23806547165874     
   4.95840644918764        8.09644086627310        3.08174990824205     
   4.33925139940473        6.10399888343174        5.39054484541703     
   2.84134724965205       0.448136124126133        4.75536847435156     
  0.520669240729487        4.44780762478167        6.77937341588489     
  0.350245908064896        1.88715994309773       0.698237001456952     
   6.97232728285756        4.90014462663237        1.37670337361303     
   5.40696212348208        3.99710056145836        6.90936448045390     
   5.19089141795188        2.42281883954559        1.46039905430717     
   2.59932654433553        3.81806201596276       0.822840724609003     
   1.02919882135099        7.86608912060024        6.63207484570943     
   1.18128906926397        6.32907093128318        1.40131189453644     
   6.74767972757178        8.19641899582694       0.859536326831461     
   4.53617275194651       0.509681294416996        6.93078677360405     
   4.46659925338774        6.21903127829081       0.730502908980145     
   2.91909426534938       0.542550470354133        1.42333678207267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.570380625875     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.273263956896560      -0.578964238376435      -0.758586002748698     
 -0.114350395863787       9.885056527561309E-002 -0.293648114156759     
  0.101175162833299       0.860430138471447      -0.135691575359364     
   1.10838264773331      -0.618949640531694       0.367791706281407     
 -0.777769158980260        1.02472964529098       0.229346813258261     
  0.407691432690641      -0.210864451836497      -0.727708093246300     
 -0.237800405618879       0.391166700522514      -0.124627618277216     
  0.514570231215315       0.901822592956107      -0.209601442694457     
   1.27072685555599       0.534597728337355       0.590154013776122     
 -0.981149568630043        1.48368781722544      -0.481497533710166     
  -1.89966753587753       0.886506685022541      -0.113957805297643     
  0.957347901495444      -0.751847489560824      -3.937823109571332E-003
  3.626231289715813E-002  0.390458173041120       -1.09063496039506     
   1.07289018907901      -0.286059022383355      -0.394008982433759     
  0.287652486509795      -0.181432955695601       0.318657968143753     
  0.263080094085546      -0.121540504393239      -0.387407799941757     
 -0.474702591844956       0.665528058779964       0.264492398171192     
 -0.572501203615265       0.183343825941602      -0.110299053621704     
  0.160269943974250      -0.413460817452572       0.174183554638095     
  0.874102696104710      -0.622446487704015      -0.629670266275894     
  0.833570259148006       4.502589912021513E-004  0.589399058251597     
 -0.120209514918595       1.038529518564933E-003  0.456094266955797     
  0.550654763013628       0.163233667051188       0.207545588185414     
 -0.149614683204229      -0.786418854307814      -0.194238929303327     
 -0.744513194657826       3.607139342585451E-002 -3.741904114446808E-002
  0.449497767799345      -0.535554190234700      -0.655312446469665     
  0.480335328991437      -0.476543003553033      -0.443371377326782     
 -1.057251537318904E-002  6.123265985917856E-002 -0.199464856556267     
  -1.11269615896936      -0.417094953646833       0.253894124648042     
 -0.536023860291812      -0.845043581847069       7.569395692959831E-002
  0.404642125984290      -0.147861495193402       0.834435145208216     
 -0.764023689064898       6.532626809891333E-002 -0.151180973186447     
 -0.217786363328822       0.162025437684170       0.102095947796512     
  0.205926658779014      -5.216343003246612E-002  0.108348083923652     
  0.404269437168424      -0.215129551695661        2.14829081794058     
 -0.353888523873604      -9.155288641463218E-002 -0.246829616389795     
 -0.321040148851965      -0.220439597747816      -0.338925243694023     
 -0.253308435257073       0.410508143381498       0.295086056852884     
 -0.307116175900311      -0.547635300464281       0.677505370433241     
 -0.685744694000222      -0.235747938254329       2.572367065821189E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.55093301276094       -16.6073606680475        5.40970764307945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.69738505585646        8.93139439286003       -2.97855765404630     
**************************************************
     Configuration num.    862
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.919853896459224E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23024424485565       0.509938432197956       0.113974809426443     
  5.275190669934553E-002   8.17108763844553       3.707237565872307E-002
 -3.624920550622957E-002 -4.143972355184642E-002   7.71196436951217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05848652796547        2.64825696234459        3.31522255048640     
   3.00691706251367        2.32829993610579        3.16429957613455     
   7.22495412157970        6.62253415625550        3.17857895795397     
   6.43817366937579        2.02966309031038        7.01995041963734     
   2.97723769602141        6.47244663645143        3.10400035414713     
   2.21509969940758        1.74017284106401        6.91734129451201     
   6.44688136216141        6.16872504303911        7.24570467310165     
   2.54612171527358        5.80919311554106        7.05616439053780     
  0.619036835326428        4.14965203377708        5.04407278576682     
   4.79466787350507        4.30709831663549        5.05099902124265     
  0.506179938430470        7.91055866868055        5.19030430558567     
   4.73853939921850        8.24902310245140        5.07953530892454     
  0.610369136386591        3.87161600055560        1.20887024763398     
   4.82715592383522        4.12369542709662        1.27685869643239     
  0.683174995796169        8.00649313365971        1.23441419279344     
   4.77341328795683        8.31851840322290        1.19593656000880     
   1.00953215886424        3.62285302452700        3.13998010788780     
  0.244375618940366        1.66764602252187        5.40616883156193     
   6.93809071508343        4.76835161150019        4.85161238814130     
   4.38630194741970        4.54119217014012        3.10354934285505     
   5.15532298279699        2.37303788624483        4.75717279876378     
   2.47804206986691        3.78883071879432        5.43901507562091     
  0.211878906768081       9.716763731392096E-002   3.20511349688813     
   1.00484874442182        6.16480923578742        4.68532288778899     
   6.61340850530194        7.96333564566407        5.64326486608658     
   5.20264121420040        8.05213132854159        3.09513929344460     
   4.34787158246275        6.06939288255689        5.29866529139115     
   2.91977915499154       0.436373437395973        4.60057429880788     
  0.319891512569480        4.54559070600493        7.04125079289645     
  0.115975168948662        1.67046949617667       0.850690501445329     
   6.93225397603332        4.70557078737109        1.62833570158445     
   5.11489082356691        3.98914075297922        6.97559759153923     
   5.17941864915786        2.33562154845629        1.51235135942755     
   2.50636932690050        3.59304194556737       0.779221074716165     
   1.24274724209678        7.75748402328815        7.17591830164123     
  0.971332254563536        6.17818931777196        1.55098023711032     
   6.66381081450210        8.12984635444743       0.939630826646159     
   4.23530337742185       0.444167898446036        6.99464446220885     
   4.35172428335833        6.02313619924536       0.871574170683302     
   2.84923563263825       0.338583084641250        1.64382269323594     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.678026519745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.410064260426493E-002 -0.702218098318343      -0.579112843525813     
  0.200014204230921      -0.434469691308164      -0.210694041989030     
 -0.812584473881335       0.250356958064768       0.396496842609232     
  0.337147994481602      -0.524761039708798       0.283103116726623     
 -0.344544386701603       0.393379304278429       0.200440430553223     
  0.532466283119291       0.745596956406730       0.173678832816943     
  0.253765524397280      -0.335091405871153       -1.10737781939142     
 -0.162790159872058      -0.938557714916036      -0.257017529450752     
  0.432221087624156      -0.740344891517606       0.757114676792137     
  1.251821746701711E-002  -1.31136435240036      -8.127806320414283E-002
  0.330851981226477        1.01240304124582      -0.354009287407722     
  0.937346089793650       0.200675820227168       0.229074733120469     
  0.529404511170004       0.548890812693000      -0.917424625970909     
 -0.612349264238082        1.59993655091284       -1.19449021679933     
 -0.575854843209846        1.08305348596802        1.01271070528476     
 -0.356195370707746       0.397033372897030        1.02150498578109     
 -0.797236598832843      -0.162973464093009      -4.535403514289372E-002
 -0.532785008824239      -4.007205577987997E-002  0.223799329078272     
  0.238914471691553      -2.397969400305588E-002 -0.421361753085988     
 -0.138003979574430      -0.695813312772350       0.599960716894110     
  1.927958683852555E-002  0.238854985858922      -3.455308135356373E-002
  0.105423093447426      -0.245334083230354      -0.263419149429781     
 -0.396353981585605       8.701835283450747E-002 -0.458084728019129     
  0.154864287254751      -0.189831349208829       0.217012439735552     
  0.328672016129728       0.311184322900508      -0.492596739555059     
 -0.178316354161970      -0.746010404436799       0.904408123939263     
 -0.362208341494622        1.31361372967670       0.433385622914769     
 -0.813556317920694      -0.185582963787704       0.287286239535816     
  0.104166400533461      -0.564518766984361      -0.320204078849299     
  0.371213782184798       0.719311572352830      -1.670297671912266E-003
  0.271282876695646      -2.030386615144898E-002  0.283083151639619     
  0.153102448666646       1.261773442099474E-003  0.550491129064263     
  3.859557031636566E-002 -0.424856662421128       0.435454478793811     
 -0.195916007737352       0.133931577425666       0.657427818862221     
 -0.552162686514445      -0.183412539771278       -2.06247548624250     
  0.417097201386084      -0.590623451501999       0.440487756958248     
  0.304464429867731      -0.514454213987495      -0.370760980721469     
  0.661824430307609       3.705871198616865E-003 -0.345131687851373     
  0.255905466491883       0.267984199034431       0.539896711829661     
 -0.160860795251014       0.246065048776040      -0.147455821859204     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7253873171964        6.57738403546294       -1.14017101833458     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.62043168314252        1.25422320146951       -9.49938767742343     
**************************************************
     Configuration num.    863
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.919853896459224E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22502082706481       0.513821078122557       0.112519601238582     
  5.265439644679419E-002   8.16236495839596       4.586284899178753E-002
 -3.629176002820892E-002 -4.148837144914760E-002   7.72101778055061     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06446671086654        2.65155150469394        3.30978739070804     
   2.99457589172608        2.33318991596019        3.16245087998171     
   7.22304209225573        6.61517597653638        3.18844224513685     
   6.44352817314594        2.03170000015610        7.04062430472354     
   2.95545011423361        6.47630625256514        3.11637120495203     
   2.20995777083244        1.74693911065847        6.92163868687051     
   6.43787747154562        6.15849072259907        7.25306887614007     
   2.54501860108297        5.80055158916101        7.07636978394903     
  0.626106914516756        4.15170361326846        5.06179363440084     
   4.78700381702866        4.28868642823415        5.05526010712709     
  0.477898454234262        7.90025681845386        5.23201360413699     
   4.73915175730036        8.25382010054708        5.09389802746502     
  0.615604205376273        3.86943261343208        1.21853669412728     
   4.81128084293030        4.14199209970907        1.28518654309646     
  0.681940602344614        8.01584243837920        1.22679828402670     
   4.76883580770619        8.28393685691013        1.21422737282515     
  0.977630052661123        3.60771428079654        3.10403499579737     
  0.236991778745970        1.63071417355788        5.42236987891901     
   6.92160476595312        4.76500811230244        4.83677559135473     
   4.35075773474181        4.56412515333544        3.14807196195728     
   5.11354278380368        2.37753466455087        4.77097649904468     
   2.45976336303372        3.81046558930045        5.44283602465588     
  0.173570252922696       9.921507081423472E-002   3.23121747192303     
  0.991852754995769        6.16204001117494        4.69682502841051     
   6.58064404753067        7.98144426828819        5.63577875567582     
   5.19956792013034        8.06526944799761        3.13172279877569     
   4.30422648186014        6.05585514083914        5.33158913834618     
   2.88639973041662       0.449849105804050        4.61452508721155     
  0.332122707375431        4.57833164747736        7.04837220916037     
  0.139891384728108        1.69054764917289       0.896359981950286     
   6.96293937219861        4.69832719972822        1.62750685546681     
   5.16010814412304        3.96559898742287        6.99866274513211     
   5.18753858577425        2.34585735095670        1.49507084530281     
   2.48783973539553        3.58066950251991       0.799336161603474     
   1.21780856427906        7.73324390812716        7.20176309604610     
  0.970388258463974        6.16227625310376        1.59925018495965     
   6.65278129602204        8.11868301269129       0.950866655232592     
   4.23503196078797       0.428630346444916        7.00008867725946     
   4.37821892599776        6.03725500363867       0.889794772385816     
   2.83410423018032       0.334237501647379        1.61187697780232     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.747146978996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.150490565514578      -0.783165809863155      -0.479455520573958     
  0.231513119573584      -0.585351101066462      -0.200033115931469     
 -0.818459340911033       0.343858961154056       0.355060303150693     
  0.179363524007857      -0.656608396112043       0.296304931767497     
 -0.407895433417943       0.524014915434118       0.449744240911810     
  0.716131221261905       0.466053603364690       0.162308120838081     
  0.285818910812113      -0.197317951492152       -1.15995465182624     
 -0.128789938491872      -0.742143721461080      -0.291918294205269     
 -5.073989372343326E-002 -0.579376196817691       0.410859798634379     
 -4.440208694643102E-002 -0.841545699985440       0.213269966240580     
  0.465001366371148       0.685856765968552      -0.707909782537141     
  0.301803475705845       0.256984190774954       0.154689298222904     
  0.422872818375443       0.693754243695316       -1.17485746003627     
 -0.336955352370681        1.17830045388452      -0.921820764137797     
 -0.654982843974712       0.534257619826273        1.81247287649224     
 -0.427122414657598       0.646086087366920       0.862606333409776     
 -0.527253667110941      -0.205119392408450       0.750510745788698     
 -0.520829083031638       0.456578807421513       0.394139251352927     
  0.420613784289891      -7.008851996551278E-002 -0.206366624735282     
  2.164431554006262E-002 -0.922217968609032      -7.391716267099263E-002
  0.158239021484841       0.181027275096788      -0.125862914431747     
  0.273948081286460      -0.460125187303644      -0.160392536518364     
 -0.250029912436222       8.274393700811769E-002 -0.628695866494278     
  0.129561566904954      -0.209473560986620       0.268015610590508     
  0.647593780914618       9.181951452821277E-002 -0.208182378634826     
 -0.284608959226581      -0.752757423027085       0.597589528765514     
 -0.156817529170018        1.12099060783477       0.450751973428574     
 -0.475839585721792      -0.179241995308588       0.254538902500200     
  8.163385031319022E-002 -0.735481108255158      -0.268041342853571     
  0.261762562416720       0.581200088773859      -0.335780150553656     
 -0.230344484279560       5.474256341451128E-002  0.267810463988566     
 -0.169937555066563       0.325851543864507       0.451335800983141     
 -8.363756225532210E-002 -0.273738429943306       0.602137843885145     
  0.184531078449560       0.192316238328533       0.458757133783857     
 -0.469128148810884      -4.991967558836393E-002  -2.32546861582732     
  0.422845090111488      -0.189065826140749       0.151658457763933     
  0.426617489188301      -0.497573679117525      -0.390411284824600     
  0.558651378867444       8.113182846691037E-002 -0.231109122783531     
  0.104890689461864       0.141576428746439       0.480232597037907     
 -7.965763436400701E-002  0.266693317197404       3.652061704526770E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.0596392790479        7.87840391686832       -1.88314266729757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.64257233403616       0.319240219883916       -10.3956113758274     
**************************************************
     Configuration num.    864
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.919853896459224E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21994151816254       0.517363996770762       0.109593623614728     
  5.256639546297877E-002   8.15436825223145       5.362299616172403E-002
 -3.633195585281994E-002 -4.153432290757185E-002   7.72956938224413     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06964205512438        2.65411934725798        3.30186723982518     
   2.98298798218804        2.33723351294387        3.15914234331381     
   7.22083136703070        6.60873541366376        3.19585097855134     
   6.44997634804938        2.03268843965126        7.05961235366863     
   2.93301730319715        6.48066337801632        3.12817575171524     
   2.20587668647835        1.75534866760903        6.92651671339034     
   6.42970244675598        6.14809196382026        7.25653131093975     
   2.54332113862282        5.79099921375287        7.09453176440545     
  0.633139236441680        4.15239144214672        5.08103483201975     
   4.78038576020470        4.26659838984881        5.05948311761338     
  0.450625989086374        7.89408961667470        5.27002265267770     
   4.74035979000957        8.25908979601400        5.10563631488344     
  0.622828654384675        3.87018668702669        1.22238440512119     
   4.79448172081977        4.16570796742423        1.28844760642471     
  0.676753397192762        8.02776939628954        1.22502939258687     
   4.76191394077436        8.25270006166954        1.23320202433760     
  0.937366950117618        3.59197633783934        3.07997238860813     
  0.223680478364700        1.60243965271493        5.44316059231866     
   6.91482787908571        4.75919249382975        4.82024597454962     
   4.31563466835084        4.57278143073696        3.18650667005383     
   5.06976079915088        2.38327375483051        4.78009476705261     
   2.44423443572428        3.82613496835748        5.44069191246785     
  0.133293766652056       0.101071618927738        3.24621908260757     
  0.981045506324710        6.15158811441703        4.71284111701964     
   6.55703066547749        8.00389766187323        5.62113422063427     
   5.19554498649031        8.06597652432368        3.17196602201024     
   4.26202072941198        6.06287143229544        5.37166798694262     
   2.84704767165972       0.460242694286335        4.62938160831148     
  0.342992713284227        4.59730104336615        7.05349234639663     
  0.170054595615087        1.72067683488961       0.935151116877216     
   6.99163219268927        4.69259098929064        1.62850523494053     
   5.20422874445005        3.94766801150336        7.02413732483217     
   5.19395540926380        2.35076375759462        1.48728457836652     
   2.47126868594081        3.57129497339569       0.826288377075570     
   1.18736004812359        7.71057264698431        7.19215906216735     
  0.974563245289047        6.14507330985191        1.64912827648088     
   6.64804617874952        8.09900908693011       0.953403970438012     
   4.24085987853836       0.412262365480842        7.00312194139909     
   4.40923334650443        6.05442261566973       0.914297485691179     
   2.81646985035946       0.333181250129899        1.57955034390086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.746854666584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.310620748554013      -0.782508042861070      -0.398439256153881     
  0.196136749392042      -0.685699495954513      -0.158214942233489     
 -0.811382173607953       0.358167838815458       0.358609907890476     
  4.966888645368315E-002 -0.812033108488975       0.326981124018063     
 -0.424221724203603       0.598157709037436       0.748123831430116     
  0.869927577070766       0.155783746321926       0.112120059686046     
  0.348616737940837      -4.869837969374912E-002  -1.24107714814202     
 -0.123315963627367      -0.474061083185838      -0.358121511428951     
 -0.520095159626398      -0.461149324441277       6.881715581495583E-002
 -0.165446131670970      -7.288702656993634E-002  0.524697932819544     
  0.651377019983066       0.245814025068669       -1.06894896332240     
 -0.353234435641443       0.265269772365528       0.137920760792377     
  0.237206748634698       0.813144955218892       -1.26731401987271     
 -2.517102075374313E-002  0.543561752160904      -0.590252906942638     
 -0.577581451321522       4.538008805496264E-002   2.02885066244910     
 -0.359923302083985       0.883693221038999       0.667662486615640     
 -0.171286571508784      -0.269702791224764        1.35068080254767     
 -0.489331995481274       0.926299160767127       0.496355206668265     
  0.424293875577557      -9.664956398730240E-002  1.351738926397343E-002
  0.118871838548837      -0.990085243102217      -0.595351201355828     
  0.274939563756652       4.740228234889764E-002 -0.152158454919491     
  0.509109505913882      -0.644518100667628       1.008872846918469E-005
 -7.882845798389565E-002  6.842662740282672E-002 -0.714753818152455     
  8.507840694854428E-002 -7.519219439442867E-002  0.266188955158842     
  0.920252942733956      -0.114233901346156       7.196113316609408E-002
 -0.407156392674070      -0.710113111887211       0.169049344940489     
  0.129098132188247       0.574340589077321       0.360503378837194     
 -0.121960962266215      -0.132905452464427       0.182570643030031     
  6.362578822802843E-002 -0.842013428074851      -0.173453783261387     
  0.153849620099928       0.289275622506483      -0.619207707786322     
 -0.728456653121174       0.153991164343502       0.193291663807758     
 -0.498177743943222       0.633611813935527       0.305221066633999     
 -0.214008388085010      -2.102593074929121E-002  0.672678795585256     
  0.633788773578462       0.244940303956308       0.211596135156846     
 -0.461303857591680       8.976331974211017E-002  -1.90663846743217     
  0.413077496083994       0.203543326648954      -0.196098368580666     
  0.445179900504460      -0.398934186326286      -0.316779028128684     
  0.438881988635876       0.196768038345601      -6.880895566664973E-002
 -9.547777283110566E-002  3.470303585382550E-002  0.387000649162537     
 -5.298488776414461E-003  0.239204813021629       0.166512449688514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.14363727887972        8.12981245476788       -3.06070662499487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.52745180964467      -0.931583238195804       -10.6978769363325     
**************************************************
     Configuration num.    865
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.919853896459224E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21455709138510       0.521029273284284       0.106468962943154     
  5.248467693591895E-002   8.14662654916193       6.039060275722088E-002
 -3.636873964990527E-002 -4.157637377078701E-002   7.73739508017420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07407780587865        2.65557155923599        3.29268737809851     
   2.97177955131281        2.34035921618100        3.15590160580624     
   7.21717326144370        6.60196280648773        3.20248517923782     
   6.45534252487072        2.03241015122111        7.07754744942051     
   2.91011695119545        6.48564735777126        3.14018409798851     
   2.20332195834231        1.76534491754755        6.93012152401141     
   6.42164090156264        6.13779634505523        7.25551252470799     
   2.54170562308740        5.78032633563955        7.11205597189599     
  0.636033058501139        4.15285645650083        5.10009994339959     
   4.77407323078956        4.24357053887978        5.06650204818307     
  0.424264936167605        7.88982694270878        5.30281568338258     
   4.73864567609546        8.26535773573844        5.11776267521202     
  0.631872607789259        3.87555513510292        1.22115331707875     
   4.77834102619357        4.19392618870441        1.28931034378182     
  0.670399141703805        8.03861889049714        1.23252888684999     
   4.75332287567024        8.22518715301498        1.25509826765796     
  0.894000588807239        3.56848690423470        3.06947482805696     
  0.205555991063904        1.58872825677457        5.46957640631334     
   6.91424665763578        4.75049443326592        4.80723080915096     
   4.28223296420417        4.56412725760054        3.21587539075083     
   5.03063946845338        2.38815549390356        4.78832988051413     
   2.43729954573033        3.83086059808876        5.43792272172309     
  9.092192529574479E-002  0.103224072130111        3.24798937591014     
  0.970824135440361        6.13946919961570        4.73306709687969     
   6.54751553091734        8.02238542867137        5.60504643708648     
   5.18553886903308        8.05476380934190        3.21016929122474     
   4.22267646861905        6.08022354184026        5.41703166892414     
   2.80903033462541       0.467795820799159        4.64480093428480     
  0.356027034279056        4.60294352289227        7.05533686441094     
  0.204200025270376        1.75773277647357       0.966786298385772     
   7.00878741113560        4.69012757735970        1.63128760758350     
   5.24204782385967        3.93876447085189        7.05548064571299     
   5.19687387276747        2.35244595500564        1.48983061480503     
   2.46317500896006        3.56369505308876       0.858657465129634     
   1.14840712912512        7.68870696818449        7.15312633217909     
  0.982666624806398        6.13613190869907        1.69574707986917     
   6.64712311174222        8.07082403465441       0.949919742526826     
   4.25014188035992       0.397423316332575        7.00559969889126     
   4.43531503407867        6.07533829497066       0.945041218546515     
   2.79806510063197       0.336570684450862        1.55070167614827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.688825802696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.495218102489036      -0.718327126081325      -0.320901881432550     
  0.158086355461782      -0.726194461747653      -0.113462331096687     
 -0.832524350980740       0.344145278103680       0.376276337469825     
 -5.312807974203539E-002 -0.954097024117255       0.378788159119464     
 -0.343248298877991       0.598457044071919        1.05736585683740     
  0.940895935218510      -0.155744573138255       5.146166349981691E-002
  0.417557513663511       0.108405464631732       -1.28899040459209     
 -0.152151859256158      -0.158428069504952      -0.454023680619760     
 -0.781666900200992      -0.458377305538537      -0.229649803936950     
 -0.304339047958379       0.668117153428938       0.752713072009225     
  0.800012307876862      -8.168668401141113E-002  -1.45640905874531     
 -0.794477380020331       0.213318413925549       0.176973064423318     
 -2.319403466320712E-002  0.848337874558067       -1.12983368024599     
  0.262443250611139      -0.200728884102609      -0.215668132173039     
 -0.431427509086128      -0.220947534955883        1.73412785891750     
 -0.202379837061225        1.09729156254906       0.409770214390257     
  0.179633676915327      -0.231747726058212        1.64910214292185     
 -0.429763458440916        1.22872535660904       0.499039132620881     
  0.300956601296909      -8.213306895382395E-002  0.218239040689963     
  0.157926160778734      -0.874431726503097      -0.904308143961984     
  0.374428473991133      -0.157782314107968      -0.121425286827630     
  0.648112687985376      -0.741241280463824       0.148003725304875     
  0.122528634936953       3.021852000140236E-002 -0.710356756554658     
  5.151469749818197E-002  7.712606889037117E-002  0.183357263765040     
  0.978784931736659      -0.258620688334748       0.275900792020901     
 -0.501149692175136      -0.651992867122847      -0.238100769593188     
  0.419906198941661       7.733547094062076E-004  0.193106447546394     
  0.157791082983607      -6.446524193732250E-002  8.976096484547869E-002
  2.057836799745562E-002 -0.889347841830850       6.894079238205781E-003
  4.683334189263783E-002 -0.101364825494543      -0.846412241994907     
  -1.02011648320789       0.264603491037898       6.885987263162946E-002
 -0.788165725078714       0.865792692674768       0.100255474857255     
 -0.318674729372220       0.230429645240137       0.654920127185272     
  0.996915250523714       0.323498258653194      -3.858290322765100E-002
 -0.400367470755038       0.219933580307740      -0.900472081493284     
  0.386002643101949       0.377850966509960      -0.521161466190761     
  0.382640764419852      -0.237728131632011      -0.170897901709986     
  0.330899582262427       0.324878367075842       0.110824561365716     
 -0.286671311361781      -6.063706933605376E-002  0.269390510807363     
  3.999208607592505E-002  0.165900284030762       0.250822009080948     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.605467715215567        9.06689724330234       -4.39180545521248     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.53350232074691       -2.43332348686727       -10.4415436458707     
**************************************************
     Configuration num.    866
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.919853896459224E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20955472982519       0.524802392202740       0.102136811219638     
  5.240622841051865E-002   8.13987223174110       6.782809032943751E-002
 -3.640164067743235E-002 -4.161398589128258E-002   7.74439472467584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07854057412558        2.65572844773632        3.28140947334106     
   2.96079250305126        2.34305696660184        3.15217966026449     
   7.21382991237279        6.59711071519728        3.20793021360214     
   6.46035124595822        2.03075199393279        7.09352467204803     
   2.88739312714205        6.49274717847907        3.15499563417830     
   2.20148448917082        1.77628708820028        6.93296882721179     
   6.41444054069341        6.12944010470920        7.25094550800372     
   2.54082671726950        5.77011157331894        7.12773546656756     
  0.636464336772441        4.15224426823860        5.11886841589074     
   4.76744057638219        4.22408460118674        5.07640073824458     
  0.399943650712399        7.88697643317936        5.32904609672114     
   4.73485006316006        8.27394732349592        5.12977626893665     
  0.641445587460452        3.88558486716405        1.21468853536766     
   4.76426305101052        4.22143764036424        1.28990332645301     
  0.661972135230927        8.04765670926594        1.24804275529614     
   4.74402329509356        8.20477969565453        1.28041944641239     
  0.854597715257816        3.54020701679054        3.08068941617915     
  0.181616985494118        1.59380856966624        5.50120162800380     
   6.91869879468641        4.74265855853665        4.79659176886318     
   4.25122276316400        4.54566145807978        3.23190016149613     
   4.99482055771807        2.38715562503679        4.79407173458026     
   2.44157916183017        3.82434592900112        5.43758640945485     
  5.206083414953155E-002  0.104682327229250        3.23643818529322     
  0.962109703759774        6.12899210995326        4.75376396355199     
   6.55028023241706        8.03364283150404        5.59210828514920     
   5.16802663120354        8.03543635660033        3.24371332313603     
   4.18904324726979        6.10004417137411        5.46227368454590     
   2.77510954030059       0.475205578563219        4.65973539723582     
  0.369909152170506        4.59067539289321        7.06047878328572     
  0.237241188230122        1.79524103244016       0.985765983549920     
   7.00949978714177        4.69427956696124        1.63613834253425     
   5.27242190715269        3.94353734956164        7.08449344772410     
   5.19700188079364        2.35602505608682        1.49982259428140     
   2.47221949297075        3.56396844830391       0.892452176987069     
   1.10262093892088        7.67094873409547        7.09748092982274     
  0.996381677206269        6.13383071039589        1.73601724848630     
   6.65125596468686        8.03818994997209       0.945991889670078     
   4.26297232083374       0.383657368073313        7.00634787493357     
   4.45553986222659        6.09620411205552       0.981472041264366     
   2.78049432029737       0.341188416718527        1.52329692543957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.613755774888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.722565123247211      -0.580302496293899      -0.215188865632568     
  0.151468424498192      -0.707510867287506      -4.831089219570327E-002
 -0.895222757248476       0.285308874966533       0.391284656995123     
 -0.183850213582596       -1.01279172869247       0.417330501121506     
 -0.160941889310010       0.521548075167709        1.31177154550736     
  0.956443583628846      -0.422314389361287      -2.702228519687233E-002
  0.453435893341189       0.259462856611484       -1.27264709494660     
 -0.182248030033549       0.162491088584598      -0.534752360966340     
 -0.821136305723148      -0.577268795358430      -0.492949211967258     
 -0.426244809821489        1.16539721967836       0.793108822208523     
  0.841524921941475      -0.123096269145719       -1.95145796018177     
 -0.998164845867784       0.133717820482918       0.263561877159029     
 -0.283902270819962       0.772104621209499      -0.653803914933307     
  0.471778411103048      -0.819215217000556       0.132847187504391     
 -0.284323179595674      -0.334961573356978        1.25951112962304     
  1.384774507334246E-002   1.25098930113615       9.370365475362269E-002
  0.465352310071625      -7.624362214166061E-002   1.46403000854850     
 -0.326808335916383        1.23445605261756       0.392918611317884     
  0.112928442359797      -3.716418826291289E-002  0.397888576356038     
  0.173375752812395      -0.668677674891338      -0.949567522014691     
  0.479787896983327      -0.321470359878592      -5.122569459926411E-002
  0.615002172182088      -0.727210424828914       0.265680383193690     
  0.325604099701759      -4.777538901342113E-003 -0.624719402948272     
  2.959370997052272E-002  0.196198991528975       8.382540041452344E-002
  0.800369209279432      -0.329069203684873       0.367138019169684     
 -0.543730177155777      -0.584332541939026      -0.557629390500969     
  0.654474920508344      -0.422661561013441       7.594278319576666E-003
  0.351788646781678      -1.027581243756379E-002  3.781933549019815E-003
 -2.981455183598926E-002 -0.851460063252545       0.201184512464023     
 -4.457739502144715E-002 -0.458703998454066      -0.962919281410863     
 -0.952621856365382       0.318393432129395      -8.828195512113195E-002
 -0.977669922130094       0.924379904872536      -8.331508225526933E-002
 -0.363163198334600       0.356561849901328       0.570600757425534     
   1.06990152581466       0.406315088362891      -0.244845300951948     
 -0.154650106379794       0.249944212358730       0.423156241152958     
  0.294626573301839       0.394371779965197      -0.797642315028678     
  0.263437436227530      -3.115928976906369E-002  9.999835110613758E-003
  0.238771262747959       0.450695808949361       0.298676245249168     
 -0.450162679057264      -0.124870112122894       9.796717404972588E-002
  4.468064255223268E-002  9.654895180668772E-002  0.307862479476078     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.98077413719465        9.96100348032313       -5.18041867400738     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.72185607051805       -3.94605719784955       -9.68764343360673     
**************************************************
     Configuration num.    867
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.940226819236920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20523052909255       0.528171392279092       9.665462748872922E-002
  5.233560430880448E-002   8.13455833901948       7.558822513120797E-002
 -3.643738583699096E-002 -4.165484939462855E-002   7.75199945402245     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08232053671456        2.65584045746060        3.26804253926085     
   2.94965165672768        2.34466856235174        3.14813307949857     
   7.20977573121996        6.59417820005990        3.21427224728589     
   6.46603738188414        2.02645902612417        7.10945047319693     
   2.86454077478214        6.50036683875078        3.17187512450876     
   2.20139605098386        1.78734131731976        6.93635671833006     
   6.40837520929120        6.12275466843577        7.24344094400714     
   2.53916054225246        5.76019016554465        7.14178475791790     
  0.633251196227685        4.14969747970299        5.13552744999509     
   4.76063286714583        4.20957351853180        5.09015898610243     
  0.379704846158532        7.88608827465889        5.34913337355374     
   4.72703106687794        8.28521875248256        5.14404335582057     
  0.649916421664566        3.89884779212227        1.20544981176574     
   4.75195861293590        4.24467544233995        1.29137702688028     
  0.652052505885060        8.05590669256177        1.26806629555377     
   4.73433633555181        8.19174331854709        1.30380763724497     
  0.823643551782960        3.51135654074202        3.11350426534227     
  0.154514428216242        1.62080316511402        5.53831643096222     
   6.92500438213826        4.73607440021170        4.79135344278221     
   4.22200025318364        4.51661222322122        3.23006849898871     
   4.96409416848310        2.37755880936157        4.79883221996516     
   2.45498504982552        3.80597548837360        5.43968607352282     
  1.983668300581212E-002  0.105587902122496        3.21383399790043     
  0.955384981031343        6.12234910814758        4.77701610836913     
   6.56701682480666        8.04255010736768        5.58430039011861     
   5.14399056325358        8.00878715100724        3.27189753468245     
   4.16595288411668        6.11358503822296        5.50320304164662     
   2.74674361435612       0.482317101621090        4.67498744188398     
  0.385186232335727        4.56818011277826        7.07084672647299     
  0.267569772065908        1.82379097378455       0.992229300673163     
   6.99759308484202        4.70388882704080        1.63670039610185     
   5.29035724113812        3.96060336188384        7.10906145591362     
   5.19385403193130        2.36672441901793        1.51672127840105     
   2.49682468782916        3.57226716656929       0.922577570396684     
   1.05320099683145        7.65530966326247        7.04881261943498     
   1.01458111184746        6.14018196163105        1.76578351069929     
   6.66174422633945        8.00502725182147       0.942302634563185     
   4.28048033752586       0.375891309664924        7.00781625372783     
   4.46972175023599        6.11305606902791        1.01935700246573     
   2.76645313296075       0.347089078863199        1.49568390724884     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.548428701943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.993939760023067      -0.414900743040301      -7.377945825462084E-002
  0.188634715666977      -0.652554718169105       2.695296468932228E-002
 -0.977590093983067       0.212189843586769       0.351329893697445     
 -0.358031275940090      -0.945555275283377       0.436053363800161     
  0.120426707133339       0.397204082610695        1.46888031945811     
  0.927477562159617      -0.595370502501899      -9.370465071300965E-002
  0.461740222378838       0.393851153795266       -1.18240867272117     
 -0.182591509292835       0.415080877632469      -0.555037601422278     
 -0.632355656975718      -0.797274631710058      -0.669174526624110     
 -0.541431141947080        1.32985083907038       0.629594861092277     
  0.782247734824976       0.164722236651243       -2.52375119807499     
 -0.913229711384889       5.084778713601515E-002  0.320494334630889     
 -0.432181871578822       0.603876403714133      -4.479185713558952E-002
  0.593360659873395       -1.22729500196632       0.387926839815982     
 -0.155100830283916      -0.399048912715256       0.836051647027333     
  0.257886065740420        1.31050245984902      -0.182506181222295     
  0.673718811119876       0.172722247899120       0.949168515468654     
 -0.165835846518940       0.908283326746540       0.200577603993907     
 -0.113867084990487       4.315949734762051E-002  0.526246572348950     
  0.193806479290159      -0.385789288729836      -0.708979566424364     
  0.585625687553009      -0.348278157875367       4.996488407487097E-002
  0.415642713842288      -0.598205611204342       0.352593177610655     
  0.511605814079072      -3.374281949215065E-002 -0.465288508215087     
  2.267783910256656E-002  0.260382073091067      -2.899501417295877E-002
  0.350531704585136      -0.355128078193916       0.356440540660093     
 -0.549957649108766      -0.505268415879210      -0.758984696898852     
  0.805409457192061      -0.652845621047927      -0.161323250852680     
  0.447799643319803       7.515894642242812E-004 -4.633257265206811E-002
 -8.094248821978260E-002 -0.752139285419158       0.336754608521882     
 -0.141470668945101      -0.675089200478159      -0.971780645674694     
 -0.621632238008825       0.320467994601179      -0.203113765304227     
  -1.04946720292771       0.775947068974631      -0.230416847726158     
 -0.330054008426552       0.306516320184842       0.433524972155116     
  0.816401073329623       0.490491042953624      -0.412115866671840     
  0.257929956792183       0.201153826002285        1.72084336229798     
  0.133864688981050       0.301918443447595      -0.983200401196749     
  8.843192669946413E-002  0.192217462052634       0.197025694909617     
  0.161787828369882       0.546505967961494       0.449804472653390     
 -0.590768859782624      -0.137922075683159      -0.107429637821811     
  2.474410362329644E-002  3.638713416614002E-002  0.366395826691111     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.101869770793392        10.0164679452233       -5.49111648274273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.33437603712068       -5.44636027076210       -8.52690435776080     
**************************************************
     Configuration num.    868
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.940226819236920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20060625342369       0.532783722527853       8.959124227897050E-002
  5.227983810142911E-002   8.13130302431673       8.302164844087057E-002
 -3.647231182515900E-002 -4.169477642955926E-002   7.75942990587817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08455939960452        2.65620964547881        3.25193440930996     
   2.93870106261562        2.34650918167607        3.14311602424297     
   7.20414397499238        6.59492546477668        3.21880911468680     
   6.47031282149231        2.02213211273581        7.12559199153102     
   2.84123968137325        6.51148724065250        3.18950711006712     
   2.20328230222865        1.79974154258557        6.93905489547120     
   6.40314830642824        6.11942104450359        7.23238645713077     
   2.53730297226018        5.75285308906358        7.15490688737165     
  0.626233881715729        4.14529828602695        5.14879795168151     
   4.75251542275044        4.20237291258590        5.10674587599175     
  0.364437306671925        7.88762516209345        5.35750703285154     
   4.71546325251667        8.29881545767135        5.15842913193570     
  0.655634475467600        3.91406560007373        1.19492703010358     
   4.74249698463022        4.26356691277099        1.29099348365505     
  0.641771258771756        8.06440097825723        1.29001952022966     
   4.72350160688840        8.18803013072095        1.32367359167532     
  0.800729266480193        3.48578906403786        3.15822444321546     
  0.123239421122839        1.66577124074666        5.57507048421503     
   6.92674037361499        4.73329757969901        4.79103329124717     
   4.19487303464785        4.48193080769076        3.21309948856486     
   4.94116674965649        2.36413148096951        4.80559122060509     
   2.47307611766899        3.77849400108343        5.44325541354113     
 -2.167241478148337E-003  0.104052430324516        3.18542879146346     
  0.951921225685331        6.12169873822682        4.80010964848414     
   6.59047059288673        8.05235994002693        5.57945263054859     
   5.11116206942767        7.97873321503023        3.28965422929316     
   4.15851013415019        6.11779794165334        5.53847929533096     
   2.72674699071482       0.492514516033961        4.68815092796019     
  0.402293021929495        4.53675882695268        7.08393118347664     
  0.298358844653029        1.84361452642623       0.984993140962912     
   6.97618036542419        4.72274836898975        1.62982114973113     
   5.29540161338763        3.98968586881493        7.12611591740311     
   5.18589670878662        2.38110890629064        1.53980366477970     
   2.53207345531965        3.58778116653841       0.947030585353458     
   1.00591810089242        7.64311109079515        7.02320306187989     
   1.03536020749699        6.15716204712022        1.78136879470071     
   6.67491115618451        7.97907117158309       0.940878759358380     
   4.30040389325351       0.378705627551365        7.01387823416842     
   4.47295850676347        6.12643109793937        1.05653430017671     
   2.75488185663704       0.353802299622938        1.47009951587850     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.511676606671     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27741003585763      -0.213536964783795       9.730161332245094E-002
  0.276097339311782      -0.565775629012711       9.054240330209989E-002
  -1.08116081851012       0.123029673903800       0.261530298889392     
 -0.534992872514790      -0.797980427921686       0.411168414961703     
  0.479132207107145       0.224425078463851        1.50844492167053     
  0.854033759820152      -0.692501077121196      -0.119035950064683     
  0.452991112754115       0.537744418355136       -1.01629524939548     
 -0.163935533870425       0.587255329073472      -0.530773767780665     
 -0.330706153716881       -1.05572071178739      -0.749928405769825     
 -0.633402800991303        1.22702187495953       0.334403954883524     
  0.793335618506383       0.624831085986186       -2.77285308958049     
 -0.655690440120496      -1.904862339023232E-002  0.323183788942166     
 -0.430945088759546       0.382820313345517       0.475474286645939     
  0.609967885286305       -1.44491033732475       0.603440247547108     
 -1.179733840317515E-002 -0.439565470414980       0.439540408508508     
  0.471889895817982        1.26495041060213      -0.404638275878411     
  0.792939428856608       0.436010309286345       0.384527091711861     
  4.548497340332831E-002  0.374802512388767      -4.292245550217627E-002
 -0.306768233283406       0.156002396974844       0.576818143070629     
  0.220650104517993      -5.602347358586765E-002 -0.275192970715522     
  0.681703863589292      -0.258314192060879       0.141138244587298     
  0.139986547971031      -0.373991607173391       0.393451971523860     
  0.651030742032857      -3.046884176837254E-002 -0.244108384217828     
  1.735884817034112E-002  0.248680851678698      -0.130435614115703     
 -0.217746665447966      -0.364662012189114       0.276167545159873     
 -0.498270469097462      -0.416562531307658      -0.768108699757834     
  0.849088396579196      -0.697066624480911      -0.290865960860497     
  0.430367821421561      -5.574429341007122E-002 -3.619721102833885E-002
 -0.146869546868787      -0.577749172064154       0.354908736378903     
 -0.271414450634216      -0.771719644663984      -0.847269720388785     
 -0.183948889022984       0.256890487038108      -0.244433315646722     
  -1.02076316751068       0.458959424052656      -0.306899070941486     
 -0.220466343106005       0.177284114411507       0.246703919247041     
  0.346267472649763       0.559427529142608      -0.553742693990458     
  0.608953557985783       0.150809890301247        2.53274765087599     
 -8.340041936021281E-002  0.136455286536583       -1.06158856055901     
 -9.794081123836666E-002  0.379352503708879       0.351226247549873     
  0.108550767887805       0.582564475060607       0.502422713672910     
 -0.667541438696130      -9.666396894083282E-002 -0.337400438349494     
 -2.423822705892237E-003  3.552611092094288E-003  0.437294415185795     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.15257175034956        9.34681248900280       -5.53409494911822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  8.175916018615720E-002  -6.81021479950119       -7.38626061632694     
**************************************************
     Configuration num.    869
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.940226819236920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19712204385915       0.537577515666175       8.215127720502718E-002
  5.221666394409236E-002   8.12858758539411       9.279235265013008E-002
 -3.650277340461165E-002 -4.172959979796519E-002   7.76591056145895     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08540021905098        2.65564052632669        3.23581939401329     
   2.92903672100503        2.34725955932276        3.13886791346364     
   7.19719825887785        6.59558116667388        3.22478290418276     
   6.47300478966053        2.01604951531699        7.14203126150972     
   2.81835072512281        6.52325196628225        3.21118379238841     
   2.20744169366486        1.81206739965827        6.94116759989465     
   6.39992076057636        6.11918006401190        7.22100449620369     
   2.53533363949937        5.74773459742537        7.16770020923950     
  0.616397827024957        4.13782261322954        5.15950924892052     
   4.74255679157799        4.20256648994257        5.12593963061870     
  0.353521291201408        7.89098318095670        5.35522181851256     
   4.70281423324199        8.31232216392001        5.17495964866534     
  0.659140165520588        3.92983587234765        1.18789352761101     
   4.73589036839714        4.27623123557705        1.29364957021535     
  0.632456365608955        8.07376239617681        1.31349439102809     
   4.71479350762932        8.19009522004890        1.34258923090977     
  0.789357015648584        3.46974899174223        3.21245586529807     
  9.367753635265309E-002   1.71578017310503        5.61052071736799     
   6.92240822922035        4.73640144079918        4.80181431927926     
   4.17308316925652        4.44594952182484        3.19309736920339     
   4.92721689798872        2.34712788980222        4.81535137527954     
   2.49274844772869        3.74620643083582        5.45059499381119     
   8.18086081638467       0.641520249196801        3.23845624639224     
  0.953100240661220        6.12355917781035        4.82291572234754     
   6.61026707130804        8.06140304962728        5.57842678413648     
   5.07133240116701        7.94495029805497        3.30037784183105     
   4.16532739917880        6.11203913560155        5.56640449903841     
   2.71303246992495       0.498769800273747        4.70251122080133     
  0.419573849606169        4.49738010875646        7.09905819279737     
  0.325809828010596        1.84801009483043       0.969237273241727     
   6.95546877278415        4.74861648264580        1.61762927407688     
   5.28592446027042        4.02997871913056        7.13794737621417     
   5.17973933413727        2.39853329850037        1.56666241513168     
   2.57416201374173        3.60954692887078       0.964336590994713     
  0.965561682698851        7.63352464124330        7.03777527834901     
   1.05427637110940        6.17650782327988        1.78136577004067     
   6.68661137688187        7.95812187618919       0.944481790877963     
   4.32189005431941       0.388515573959435        7.02605266913372     
   4.46508951137241        6.13729490662455        1.09075517351521     
   2.74498818429154       0.359804128798627        1.45116894382413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.547501617009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.51529778395486       3.377433259619661E-002  0.276300214309672     
  0.389692825915253      -0.484470283589213       0.139211311623123     
  -1.17601986461074       5.142275123455584E-002  0.108888627672353     
 -0.693228147519107      -0.589066942525335       0.346060463007299     
  0.829577129659523       4.386992796300759E-002   1.38079215269268     
  0.760525757870349      -0.751999359693995      -7.116233870746146E-002
  0.448114916155960       0.655338210550414      -0.805249215375719     
 -0.133013696221270       0.694884339576121      -0.430420701459199     
 -1.265651622524656E-002  -1.27624178826540      -0.682921918919659     
 -0.676518842615394       0.923496470933406       3.856605889814336E-002
   1.05372349063269       0.958257120671054       -2.22807620402447     
 -0.389107975340631      -9.069167415008576E-002  0.276183803795222     
 -0.291454805473774       0.178120270021079       0.829982073365521     
  0.552440800874002       -1.41295275789163       0.697729027525430     
  0.172444111468925      -0.592441281138477       1.624558831742913E-002
  0.567590346383906        1.12296436352334      -0.561042365254091     
  0.776983704004228       0.608394417924019      -0.125875275668913     
  0.233227376336360      -0.161465055285220      -0.312016567175867     
 -0.425818173659048       0.254806555345133       0.521099455830957     
  0.244355015732552       0.272557296903197       0.196259194244290     
  0.753180059546714      -5.949979493115107E-002  0.203623820980147     
 -0.128997628111749      -0.109265802297467       0.372098174886416     
  0.741372789521840      -3.952832958410920E-002  3.925716399400934E-002
 -2.975444406818909E-002  0.234826968000367      -0.186023868033517     
 -0.673541583161103      -0.360383541991890       0.170300631369077     
 -0.382839944373350      -0.305615816005260      -0.612553393211596     
  0.794611920005236      -0.597606401257867      -0.386140444491033     
  0.334448479701349      -0.127703531031811       6.711904208603452E-004
 -0.213898377612316      -0.358285803364129       0.212947505131436     
 -0.422636630515527      -0.638746686155752      -0.614621584786010     
  0.190971072954379       0.130586820817882      -0.186483157022111     
 -0.905519681868793      -6.477679032311574E-003 -0.310691597052934     
 -6.053793389782899E-002 -1.937279321235538E-002  5.225309925372880E-002
 -0.199018111314870       0.567703375685189      -0.646995210789442     
  0.656913626377395       0.196984751969356        2.34247629483978     
 -0.295765783510286      -3.419546334504278E-002 -0.977439534330364     
 -0.271499421795057       0.538611931718118       0.480597576741254     
  6.956258820612531E-002  0.577875535689246       0.444788505548190     
 -0.678844727625566      -7.942023502857178E-002 -0.528682568624759     
  1.633922375362436E-002  2.193823897382486E-002  0.523572840478134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.98666280142777        8.27160436072645       -7.19721436831412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.09688742291071       -8.37129596029551       -6.99775008144405     
**************************************************
     Configuration num.    870
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.940226819236920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19357272992287       0.541799354614886       7.483739614108306E-002
  5.215612609680845E-002   8.12562893240887       0.101660354883406     
 -3.652431278712403E-002 -4.175422340117686E-002   7.77049303293132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08325872979932        2.65482617679994        3.21896123952179     
   2.92097689603413        2.34772626566485        3.13568381748783     
   7.18707377908458        6.59558872583792        3.22966865140620     
   6.47403420549065        2.00732208165222        7.15612014487515     
   2.79706115085889        6.53490277166345        3.23437706867011     
   2.21329429972841        1.82303759624047        6.94162986699778     
   6.39755968845876        6.11942183612628        7.20590393373618     
   2.53212655044819        5.74320362509122        7.17799375041439     
  0.606425514518489        4.12553621293350        5.16608902800763     
   4.73065764011851        4.20686956157052        5.14530832858949     
  0.346587073067729        7.89753719429713        5.34210575132553     
   4.68774746266056        8.32401575693880        5.18955110921712     
  0.659677068930224        3.94638879829847        1.18463440432800     
   4.73099430821355        4.28255756776017        1.29852311997486     
  0.623630363000840        8.08167276643386        1.33511094778841     
   4.70751018720314        8.19724322864000        1.35831459786129     
  0.790403787028806        3.46576383509700        3.26500843743563     
  6.751083796562275E-002   1.75962832072288        5.64112813766288     
   6.91282786759028        4.74390955914778        4.81785002681475     
   4.15356504402232        4.41459107971183        3.17558343946320     
   4.92551871896910        2.32588788096501        4.82812373898244     
   2.50941634021084        3.71299934099105        5.46051018274720     
   8.17199012464485       0.645602356412139        3.20571352081173     
  0.955884987536864        6.12569246704062        4.84303539221337     
   6.61890085341002        8.06484479707494        5.57659863256394     
   5.02474325686691        7.90378165500125        3.30108936909794     
   4.18367116856853        6.09933548210234        5.58351845614355     
   2.70398439520968       0.499844215103118        4.71691588919847     
  0.436056219291058        4.45326776419366        7.11571715298905     
  0.344701052670785        1.84335893421403       0.942681282357201     
   6.93954069045784        4.77524693141934        1.60407283682530     
   5.25914421749352        4.07280512134137        7.14369158384224     
   5.17009714506411        2.41284150972178        1.59301941099082     
   2.61169996147579        3.63913373253732       0.972544084638754     
  0.933048097701826        7.62741078572344        7.08471689481151     
   1.06843748345997        6.19518844945619        1.76455989651046     
   6.69136561743564        7.94269518828065       0.952450890466241     
   4.34330983280039       0.407607846197667        7.04051681777687     
   4.44571916062959        6.14415147227020        1.11669851622296     
   2.73692747214063       0.364058358819737        1.43724323047283     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.616072484467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.65169612805876       0.278342877225125       0.440389638337348     
  0.503071886523395      -0.422683628888415       0.142696626838865     
  -1.25005341725874       5.170369154213754E-003 -7.191856614835787E-002
 -0.817099452144163      -0.397171636943334       0.264543758560054     
   1.08856238503477      -0.132890536018767        1.08100515872274     
  0.648428096631550      -0.809427595155057       8.066543094779101E-002
  0.452906507883482       0.761012681695088      -0.555326553998462     
 -0.106008313094936       0.779152853413648      -0.258303583548483     
  0.228641654316924       -1.37377258759103      -0.460658353547131     
 -0.659327767225864       0.519943495487561      -0.223131096946313     
   1.38029325301497        1.06650076888821       -1.14179714635591     
 -0.114875006339794      -0.181126804136117       0.198401596556274     
 -8.547452911592968E-002  6.724272787482681E-003   1.04997844059737     
  0.420740488911411       -1.17605072054278       0.690451188248301     
  0.373510911606221      -0.805541039483964      -0.476409229668765     
  0.562162357520475       0.888746106210748      -0.680571742066494     
  0.625093675016909       0.638724766190829      -0.540762835750812     
  0.389635327489978      -0.569880277370261      -0.608869289786831     
 -0.456863783130189       0.301289438549626       0.403477156933728     
  0.281488412634600       0.526212780553500       0.623575318379208     
  0.765041272519170       0.219772275538496       0.197501477408431     
 -0.319310021873613       0.144815325294696       0.282781775131492     
  0.766708663436785      -1.093197959401980E-002  0.352881126985200     
 -0.120162125038351       0.224568989873715      -0.179214656876185     
 -0.910132451173478      -0.340065440869907       6.404856502271555E-002
 -0.223053816914452      -0.150370113681123      -0.306027101196997     
  0.649485723140080      -0.397980428964229      -0.440681028453018     
  0.189827796888498      -0.174742533026652       3.886450483514760E-002
 -0.297680517548875      -0.119879939122546      -0.125677115229868     
 -0.565113951598619      -0.353859260764545      -0.282897524055821     
  0.387417253141068      -2.421156630118499E-002 -7.769629053893604E-002
 -0.721161678423286      -0.487509937213985      -0.247315426821465     
  0.124043845303786      -0.216096234090935      -0.100417487932518     
 -0.643486229654897       0.479278848325391      -0.672950069437117     
  0.508286767533359       0.309014401940682        1.40396317970680     
 -0.435434844764588      -0.217926780544502      -0.719957725999554     
 -0.419460058431370       0.640581294618109       0.559615890246710     
  2.561260447723902E-002  0.530971842375129       0.312440146568878     
 -0.622810244017436      -9.028341660686366E-002 -0.667734489828340     
  6.064880624522792E-002  0.101530662731676       0.632802923453221     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.84571955472083        7.22716718190338       -9.14959190236582     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.25782312652994       -10.0619006244049       -7.10845985664682     
**************************************************
     Configuration num.    871
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.940226819236920E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17448939880880       0.372918172076450      -5.689202423031014E-002
  5.188722923841028E-002   8.13804626805835       0.176533138797377     
 -3.638724929886736E-002 -4.159753381284547E-002   7.74133298031995     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89844094442268        2.74093594471649        3.06612435564311     
   2.75922457685442        2.39941963597838        2.97094077624319     
   6.84182840249456        6.77261136490165        3.03335638960460     
   6.24911071756518        2.08828983195349        6.79281911191698     
   2.77638750806470        6.57332993247879        3.05580516963035     
   2.14157600957755        2.06993190656299        6.80856881338758     
   6.15872654684653        6.21601539610505        7.18344860141548     
   2.24666274796452        6.05897260941272        7.00077062096532     
  0.423264664362507        4.32032938595832        5.10078638376583     
   4.60145993333537        4.41858397940599        4.85876145730381     
  0.378885087806422       4.854354018956304E-002   4.98623853968555     
   4.47941852724716        8.28953408777138        5.09880638566755     
  0.428485595720603        4.20334230091607        1.16525535904921     
   4.42984013257569        4.24696648167113        1.02368366056849     
  0.304124338971050       0.201579669748588        1.05432001195506     
   4.35412746438555       0.250738259710111        1.03730937704193     
  0.615120233018366        3.82455416753038        3.15307370897058     
   8.15500146543003        2.34702417072485        5.28355257859937     
   6.68504639895584        5.00175999846616        4.83483041850827     
   4.16920213296128        4.65157050228650        3.02272685760856     
   4.96753792593062        2.49357485949182        4.58808673751933     
   2.25297272674471        3.88665014428863        5.28171039564529     
  4.221761430757602E-004  0.297481412006057        3.05150725683600     
   1.20725461955119        6.33313138839157        4.87463415646726     
   6.39226879169185        8.09228011640053        5.45482904956088     
   4.85811552737711        8.10445870202952        3.17595247358863     
   4.22438309677406        6.22498328853552        5.30904596182673     
   2.62998563343256       0.520590337349181        4.57234496620393     
  0.255027583919165        4.84990293396517        7.03149781992846     
  0.133743179889580        2.15542603977252       0.832675348533518     
   6.65791411113541        4.74241866270098        1.46146816902064     
   4.78780478099976        4.04572753606876        6.91893050806291     
   4.91027953839424        2.37257692393577        1.27397490003647     
   2.33004558817639        3.86935870709397       0.880559937058582     
  0.829000942336289        7.93366967588689        7.11028271225327     
  0.721869330814277        6.45649194216656        1.60648111073637     
   6.46218088051751        8.25844149415867       0.807131460555870     
   4.07089346671770       0.625790927070435        6.76772345165710     
   4.12654699473176        6.30011288982783       0.801307675758796     
   2.57558878885434       0.628154349273613        1.37298413287847     
==================================================
     Total energy (eV)
--------------------------------------------------
  -319.291129273042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07671407997671      -0.189283074761892      -0.278051146148174     
  8.780323031151846E-002  0.374912214858545       0.762279935676354     
 -8.262686108228630E-002 -0.451805998214885       0.864688992726205     
 -0.295533994330650      -0.352591583564866       0.295244187598914     
 -0.945119206343808      -8.669879940403998E-003  0.782661676068275     
  4.280992227524981E-002 -0.307158701009806       0.287271387521336     
  0.664589122633796       0.381898422994654       -1.86097258030634     
  0.696672279215189       0.104944587757791      -0.368001446807939     
 -0.276025198225055      -7.302589340297495E-002 -0.414051453429060     
  5.049129020069405E-002 -0.786041533090045        1.49438040898157     
  0.436074670775005      -0.260807171132194       0.323866142020228     
   1.10718011481156       0.567107559464128       0.147508948659485     
 -0.120970733265278       0.194178767774984       0.310761693196897     
  0.488259723120381       0.253899272789297        1.02550159266470     
  0.757167947088982      -0.390240845847733       0.256888984532692     
   2.27290861598592        1.10444414568791      -0.843201820288661     
  0.360313923457676      -3.508455838720389E-002 -0.272339420117383     
  0.210793860095407      -0.221745405804708      -7.235253460121829E-002
  0.405591537451947      -0.198126075201985      -0.474156809252345     
 -0.250895012843404      -0.458414383416842      -0.930702217553130     
 -0.132418703559658       0.496742048841349      -0.118118625394254     
  0.670263589434611      -0.482684563006054       0.344837831597117     
 -0.213049857040239       0.397883716806030       5.315107201578005E-002
  -1.52813681020967       0.820178494017873      -0.765342427580618     
  0.434999424135928      -5.295574842157937E-002  6.933684616004386E-002
 -0.386664019900824      -0.460451727255106      -0.914432576757274     
 -0.500754699660439       7.544459116958681E-002  8.220096512045434E-002
  -1.00165222358177       0.650206182982631      -0.490578439285852     
 -0.769821871160760       -1.00839097946221       0.123829461327957     
 -0.352989110358950      -0.960690726833006      -0.375933485215642     
  0.296530028170300       0.725983351312974      -0.223168315489536     
  0.179716685043691       9.903928025091552E-002 -0.581686398705354     
 -0.486658487679389       0.647649755645395       0.515597932960807     
  0.110069354262691       0.201692596495544      -0.125801742009359     
 -8.790998725106455E-002   1.00801386816302      -0.684239305244583     
  0.163930820169023      -0.402982509588622       5.356472065755383E-002
 -0.764783174666381      -0.480578271060261       0.455340273720547     
  0.199098208788252       4.936990635406916E-002  0.853766051171809     
  0.321460021972743      -0.412920728302504       0.511465811438891     
 -0.649808867662344      -0.219659971709157       0.236619486690837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.89995193442593       -10.5248388397787       -4.43802870330628     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.54434729191373       -11.0704841393319        11.9941359382328     
**************************************************
     Configuration num.    872
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04094850000000       0.174217510000000      -1.486406900000000E-002
  5.021995400000000E-002   7.94301210000000       0.263129140000000     
 -3.787246800000000E-002 -4.329542100000000E-002   8.05731100000000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13627772112894        1.89442410315519        2.13512852636607     
   2.31012623977651        1.95097553604554        2.09792862234753     
   6.15442215289806        5.92054070470013        2.27316249100266     
   5.72497769097269        1.77417950724940        6.11151466235410     
   2.05959604424448        5.84761219490338        2.20204124118662     
   1.73467612524543        1.65018120683084        6.24686494874972     
   5.81938575912635        5.82146898087060        6.31075091743925     
   1.77191334826341        5.46187992307506        6.38151958408685     
   7.97529588683084        3.93714517965242        4.25223918026082     
   3.96504209979253        3.87991695374849        4.26604960711824     
   8.03742998078045        7.98368038500488        4.45270354901680     
   3.84609124616241        7.86472851230100        4.36027003725833     
   7.94895199271371        3.87480970534421       0.201322816792551     
   4.02518128865003        3.87349427981320       0.198916751637951     
   7.93536126374429        7.83750979636082       0.299673504157565     
   4.06625387814659        7.79939466116545       0.362459582806123     
  0.112424343573669        3.12585770228011        2.30970551778899     
   7.81544739489385        1.96248936364420        4.57970213186577     
   5.75092560614161        4.15779137692791        3.85591602416241     
   3.64970697158449        4.12424509296695        2.06378044545857     
   4.21089397132477        1.78404692805470        3.86133516625851     
   2.03215132304208        3.57869360762848        4.44272794266141     
   7.56657407526570        8.06365832371740        2.16805491818596     
  2.185429930590506E-002   5.79524108221108        3.94345891047085     
   6.02018900329755        7.72835206156811        4.78021110598011     
   4.33294736307270        7.36424428160156        2.24810797737257     
   3.77963762447891        5.94956934017984        4.69816684431666     
   1.89682163253573        7.96017566958285        4.06010813544738     
   7.81812196763114        4.41534398843957        6.16226295483262     
   7.72833678183360        1.89243662939257        7.64442562199664     
   6.03313971254484        4.24283984402749       0.388505534431890     
   4.31658205167943        3.51655160713313        6.21175521837868     
   4.27128017024238        1.95723350035997       0.565190840412106     
   1.80706859357463        3.45625454017817        7.98679332340339     
  0.480594973324575        7.34295188607785        6.45954100938569     
  0.125327227218278        5.71598350270896       0.621306777912369     
   5.81182538444711        7.58255806811270        7.90065880061159     
   3.63812283730645       0.525007684457051        6.39840190861929     
   3.64866913661192        5.82492933182255        8.01258501732238     
   2.04900926303713        7.98177691175662       0.934139394739926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.884494429883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.341176258871619       0.832299592194880       0.498652277347628     
  -1.01919002837124      -0.150209645902701       0.487550973920223     
  9.338264793260816E-002 -0.195814618345749       8.866088098935003E-002
  0.985805155043861      -0.693729054754887       4.712457817418477E-002
 -0.220619225606059        1.09364777694059       0.485055557393814     
 -0.833183205450818       0.678786991052832      -0.142706487085832     
 -0.143190048691342      -0.408912171747893      -0.591569869142587     
  0.877429386407479       0.336177015605265      -0.671135336608875     
 -4.328476797848557E-002 -0.203743038561970      -0.744903585427492     
  -1.00801355187310      -1.450362271690484E-002 -0.639179392290070     
 -0.652276983093795       -1.09978102172239      -0.607213662905194     
   1.25803248857021       -1.02430158633531       0.363582266819086     
 -9.559512536667257E-002  6.580454829628583E-002 -6.169121891625935E-002
  3.552787619415172E-002  0.214482386910580      -0.571977423428852     
   1.08915607510192       0.626437581432373      -0.613219368912523     
  -1.92861022420800       0.607858269006300       0.558214633318195     
 -3.935696747093272E-002  0.758927865535332      -4.787784468158190E-002
 -0.563472398892735      -9.871963233108138E-003  0.273318857626013     
   1.49150694884628      -0.290718103360132       0.318995857700570     
 -0.382948185813013       2.323548618862659E-002  0.954501321365128     
 -0.200241265973595       0.378146810594764      -0.585859659366173     
  0.369095399993377       0.255285618123062       0.343654766561920     
 -0.383950536330332      -5.063269678241855E-002  0.123964875384235     
  0.508409221932111      -0.622038363717543      -0.353770917570399     
 -0.111251714619598       0.118318911365049      -8.992891303676202E-002
 -8.275225812347414E-002  0.360582925687424       2.313347778484943E-002
 -0.439740457029680      -0.166995139103532       0.305535902129465     
  0.590295746914794       0.417590469504516      -0.267742826117443     
 -0.586856602466390      -0.408280748153997      -0.246215538975818     
 -0.583473332764834      -0.818563411885970       0.589370058703340     
  0.441487073330020      -0.323421306179889       0.251805473882523     
 -0.587849154219973        1.09857075616178       0.862001358506534     
  0.218065037378073      -0.349392937440252       5.890034100823623E-002
  0.316448540155756       0.120833336434904       5.370086626023707E-002
 -0.476084307018184       0.515460812624651       0.945527294814694     
  0.505012078265491       9.753716772384530E-002  0.187583802000135     
   1.09431752870714      -1.708348127018511E-002  0.212983334083072     
  0.285410638291369       -1.09425736123201      -0.676119503935099     
 -0.110096364995333      -0.743896472207152      -0.451846056363906     
  0.676222244927052       8.363467485010645E-002 -0.679637012262565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.68466633051649       -9.84274648002079       -21.0267033579007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.6622244966030       -14.6003625719980        17.5878083274342     
**************************************************
     Configuration num.    873
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04059528521316       0.174505789325281      -1.491194317137552E-002
  5.021288359724362E-002   7.94269301016282       0.264201595674515     
 -3.787298566549279E-002 -4.329601278993563E-002   8.05742113256049     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13486082421007        1.89622780064683        2.13372587646323     
   2.31007840588418        1.95083418486650        2.09787203612783     
   6.15425803395841        5.92050015049231        2.27265950566585     
   5.72442753887878        1.77330318417809        6.11132927874683     
   2.05896771870836        5.84740251244254        2.20407646918635     
   1.73398483551425        1.64984345878206        6.24775606551642     
   5.81939386134280        5.82127149997823        6.31203942464846     
   1.77125581199412        5.46299994881108        6.38320168342542     
   7.97668257287123        3.93729264263879        4.25388988719253     
   3.96570040932848        3.88074663364622        4.26424006359146     
   8.03722301830785        7.98368091334211        4.45169407105400     
   3.84797067321474        7.86372182257754        4.36195432139137     
   7.94888741830931        3.87302928983223       0.203942477715199     
   4.02643916856899        3.87259478374015       0.200330380978328     
   7.93405119196837        7.83740498200875       0.299831347375977     
   4.06419637674102        7.80187121637086       0.364699822789563     
  0.112119297003340        3.12944472368608        2.31085294295450     
   7.81355202447664        1.95713031164615        4.58298184783143     
   5.74892458407350        4.15680160095689        3.85353717219546     
   3.64924956883645        4.12640486918927        2.06368727744759     
   4.21084727124037        1.78484661457530        3.86345063721696     
   2.03590103578916        3.57846540027878        4.44298931156590     
   7.56627788280787        8.06260467378619        2.16499464664542     
  2.357484606687030E-002   5.78851148036665        3.94468096392854     
   6.01968957527797        7.72933916572081        4.78153067407638     
   4.32969531179820        7.36180699630840        2.25310119936807     
   3.78104971878645        5.94990258536599        4.69528920085616     
   1.89326521784191        7.96037022675528        4.06098409492452     
   7.81869248747104        4.41936376660200        6.16439257407267     
   7.72398814421164        1.89207027639833        7.64347075841256     
   6.03371664612162        4.24161926110837       0.389260551177152     
   4.31608442067256        3.51881344825250        6.21452926933894     
   4.27244925937387        1.95807632011409       0.561858080273185     
   1.80625937077096        3.45534840354188        7.98812494041579     
  0.480700930578209        7.34346569805650        6.46128687426635     
  0.126382246937404        5.71908080157796       0.619439096869781     
   5.81097597537446        7.58412366961827        7.90289771843614     
   3.63843269617625       0.528878432124900        6.39894377678070     
   3.65005106189242        5.82210709643690        8.01751053752867     
   2.04991792404679        7.98116892416086       0.935922840734434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.894449813772     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.328437177647741       0.835542992714732       0.488560309185855     
  -1.02296406185934      -0.143111406910022       0.494229327346126     
  7.633074305019595E-002 -0.207484366077771       8.215106712371566E-002
  0.978194122424791      -0.680256795308070       6.052770945609385E-002
 -0.207487046094524        1.08785267928469       0.491125214541303     
 -0.835480622456937       0.682996134391531      -0.149001148153282     
 -0.136758334239693      -0.412956120947168      -0.573269021476536     
  0.873742233064649       0.325565487541779      -0.654404684522190     
 -5.320476257248088E-002 -0.228603582048772      -0.735234819233032     
  -1.02376917727066      -2.836313403967385E-002 -0.595019591697414     
 -0.670218677420068       -1.13181303924050      -0.582716861200002     
   1.21950791093986      -0.994587309365457       0.341390247912791     
 -9.173557741890886E-002  9.637178986692004E-002 -8.419565666533135E-002
  1.919977673056527E-002  0.245800958702593      -0.593568860607692     
   1.08990356775757       0.633812073891280      -0.640467686792629     
  -1.89336372169045       0.555725866398627       0.562341265696172     
 -3.410523060114462E-002  0.716208263418550      -5.018336795262728E-002
 -0.545889216974630       9.083058516436571E-002  0.243389187297690     
   1.53270954243109      -0.286613800611416       0.322109233093450     
 -0.377338190804335      -1.703493034710004E-002  0.965234030435720     
 -0.200080250011660       0.367041632622562      -0.609480494153177     
  0.321743287377313       0.247596585240520       0.343986045150249     
 -0.400499525891095      -3.074147558512502E-002  0.189082440520336     
  0.493278685933945      -0.555341744597681      -0.366081343134877     
 -9.538926105488542E-002  9.467173377623536E-002 -9.561462696023769E-002
 -6.806756488173145E-002  0.388774795128327      -1.056987930206209E-002
 -0.448728943516079      -0.176556094209161       0.337171639996841     
  0.643450534190309       0.411972795364812      -0.267530357692495     
 -0.592702637808198      -0.444941350362061      -0.255357907112502     
 -0.552761315267532      -0.812580866555517       0.602769197206783     
  0.447293841111057      -0.315649044163077       0.264002384020292     
 -0.569641930238437        1.08897415308222       0.821804416107156     
  0.205801535783527      -0.350818985588296       0.109179977413539     
  0.314807331486327       0.111197509944644       5.588890696291247E-002
 -0.475043961091214       0.511600728614143       0.926291133087885     
  0.496347596589996       5.441520538131659E-002  0.202986653812517     
   1.07465743386723      -3.567841326195557E-002  0.205689636821271     
  0.275947626265649       -1.13195415336797      -0.682419577814701     
 -0.121703403217252      -0.711906535960087      -0.485523092961790     
  0.669228448507043       0.104456751542877      -0.687400400883979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.77688239360057       -10.2221301065687       -21.6974452814347     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.5161861815088       -14.4864389842464        17.5849815406951     
**************************************************
     Configuration num.    874
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04025787734481       0.174817466512672      -1.489469216140393E-002
  5.020619650676460E-002   7.94240725480749       0.265238171181547     
 -3.787349929476980E-002 -4.329659996570820E-002   8.05753040642187     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13345452993758        1.89808536348067        2.13239339866883     
   2.31004296705665        1.95073217559942        2.09782606275281     
   6.15409251510321        5.92049348412461        2.27224114344425     
   5.72390647001293        1.77244933694288        6.11113814988219     
   2.05830738412536        5.84723790620449        2.20613087163883     
   1.73330665352662        1.64959470054315        6.24861828602685     
   5.81944048366346        5.82109440468326        6.31335236216213     
   1.77060569403103        5.46414735736452        6.38488930605678     
   7.97803956164634        3.93753681990807        4.25570646598167     
   3.96635745505141        3.88161300956420        4.26244028723218     
   8.03692142324999        7.98362569983322        4.45072664803685     
   3.84988730334166        7.86269805733937        4.36363542561242     
   7.94879442290005        3.87129255707041       0.206556971356401     
   4.02768346238943        3.87177066587207       0.201771104187612     
   7.93276070796168        7.83733418054379       0.299969360805792     
   4.06207493946498        7.80444613094607       0.366906226534176     
  0.111847143799169        3.13329241736017        2.31190944811696     
   7.81164256151803        1.95178894998875        4.58638358978421     
   5.74718322602629        4.15581262100919        3.85120262561201     
   3.64869440270379        4.12869296825564        2.06370283493595     
   4.21081747537021        1.78580455609679        3.86544796015309     
   2.03966997386146        3.57820669291308        4.44333734522546     
   7.56601108548082        8.06160498619579        2.16201362452091     
  2.545888989379753E-002   5.78161940053282        3.94582419269905     
   6.01910747521302        7.73057116666310        4.78275499572012     
   4.32639107085394        7.35950559031072        2.25800573036679     
   3.78235612988753        5.95029405050456        4.69253477345265     
   1.88997150030436        7.96065313136373        4.06176381469124     
   7.81942736167330        4.42323799344861        6.16646742292362     
   7.71951213966947        1.89137509801188        7.64268305239606     
   6.03435810089281        4.24038081797414       0.390166969839395     
   4.31568148630289        3.52126559226117        6.21744644881830     
   4.27357311145132        1.95877420612438       0.558638315275449     
   1.80555326400900        3.45441393147897        7.98941673526814     
  0.480732284654465        7.34412821805845        6.46323422816589     
  0.127621583647528        5.72230535225518       0.617556571863863     
   5.81040364643409        7.58564015219449        7.90509609903790     
   3.63874795936886       0.532676339580641        6.39935735049744     
   3.65146162676336        5.81926273972395        8.02231045067465     
   2.05109397440307        7.98065141476165       0.937636571650640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.904526928767     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.311490660184950       0.824340082772604       0.492712858235768     
  -1.02243031684653      -0.136706347700468       0.503762822025496     
  6.663156368737627E-002 -0.210894161568497       7.832756580564688E-002
  0.969799444863396      -0.659310555188298       6.578051719760093E-002
 -0.203574358316693        1.08688849056906       0.484790157484508     
 -0.842084383658297       0.691274888169628      -0.156072204447469     
 -0.141708891227041      -0.410395725997562      -0.556499368898020     
  0.887244325378761       0.314799504614359      -0.638495750390205     
 -6.161923504485865E-002 -0.251686797503891      -0.730306510920858     
  -1.03884048335256      -4.322902294011639E-002 -0.551102881070210     
 -0.684020516331781       -1.15822297481831      -0.556774869519996     
   1.18628252624451      -0.963843813010940       0.319146219997746     
 -8.600310139036052E-002  0.124179451010114      -0.106086348379856     
  1.386850870452299E-003  0.278418431868106      -0.616261113831096     
   1.09161469546080       0.641263684544738      -0.664568735398668     
  -1.85447336851032       0.501761129209369       0.564645105323295     
 -2.997434882299040E-002  0.682705111155383      -4.956916914056381E-002
 -0.529974398907328       0.181591125612991       0.216973846923106     
   1.56556854984576      -0.284824142551630       0.320489034205202     
 -0.369197428355997      -5.391779568440168E-002  0.972119341088920     
 -0.200039844699864       0.354764249626661      -0.627702337259551     
  0.281138640199508       0.239950301489148       0.342914028925264     
 -0.415601545762190      -1.385486305997057E-002  0.246992521959508     
  0.480329942393267      -0.495328880368945      -0.375197311289346     
 -8.033879639544236E-002  7.085084254520588E-002 -0.101182192043175     
 -5.828639531752804E-002  0.412264462478068      -3.664797611799197E-002
 -0.452182868744538      -0.185100871631705       0.359704287900309     
  0.685704083699851       0.406620683631544      -0.266229873210302     
 -0.597978683236360      -0.471072126491468      -0.258460496108338     
 -0.528587454269039      -0.803770893627539       0.614990380668726     
  0.452629324079533      -0.311258760050367       0.275834452250034     
 -0.553511296616360        1.08669122200803       0.788227967591239     
  0.198027522059964      -0.347584980156977       0.150708912247782     
  0.310675173561382       9.997380471560981E-002  6.103178379163785E-002
 -0.473329895135328       0.508336203834535       0.904800452027752     
  0.488054786891825       1.570187668627040E-002  0.212209414688843     
   1.04845518715441      -5.018402595048365E-002  0.202063307800218     
  0.267673761062614       -1.16159276184350      -0.686387523311697     
 -0.128159630427791      -0.683875064055348      -0.508752144297727     
  0.662313844875136       0.124369390107819      -0.694595765700357     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.50677762253742       -10.2299767760607       -22.0028212673866     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.3856492039571       -14.4178483327381        17.5870131979705     
**************************************************
     Configuration num.    875
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03993536699117       0.175087677175599      -1.487705726016710E-002
  5.019914356908443E-002   7.94210920255145       0.266336089327215     
 -3.787408717337756E-002 -4.329727202256437E-002   8.05765547671766     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13200154792352        1.89988146488026        2.13108445113031     
   2.30999477320280        1.95059414936589        2.09783409451955     
   6.15387251983081        5.92047799498985        2.27187561399739     
   5.72337066350539        1.77157413783335        6.11099952172279     
   2.05766415240540        5.84711710345063        2.20826379436824     
   1.73261861292298        1.64932888300010        6.24951868791479     
   5.81945188811999        5.82085938212740        6.31468451488460     
   1.76995746053954        5.46522114336249        6.38662129100751     
   7.97950702000137        3.93770498785419        4.25753716608826     
   3.96693222058898        3.88247821091416        4.26062253977465     
   8.03661094857321        7.98336529123446        4.44978716053404     
   3.85186298709812        7.86159208742462        4.36537965439605     
   7.94869574901548        3.86959072905250       0.209150947366035     
   4.02894603502909        3.87093958815709       0.203237975458547     
   7.93151038839773        7.83724862618556       0.300193290482031     
   4.05988347949072        7.80697664557663       0.369188391746102     
  0.111620701692198        3.13716149255529        2.31284994034817     
   7.80963264164199        1.94646249243739        4.58984721702397     
   5.74569824149746        4.15488670480972        3.84901377239052     
   3.64814930968637        4.13098842209504        2.06379979321823     
   4.21075645720057        1.78668013971588        3.86747862355381     
   2.04340183785475        3.57796089109919        4.44370762530306     
   7.56580595640763        8.06063793722510        2.15922327168115     
  2.735533347745160E-002   5.77454195178125        3.94703983149620     
   6.01838302850459        7.73184594380271        4.78402347100704     
   4.32311415715821        7.35721328079624        2.26296480083717     
   3.78363630128147        5.95064691561184        4.68987398375333     
   1.88684087759723        7.96100962205101        4.06258064989187     
   7.81993856848048        4.42701150911381        6.16856712400663     
   7.71502202755130        1.89064358983883        7.64208685227000     
   6.03496374915701        4.23908272088918       0.391189389992309     
   4.31521287093411        3.52397825051150        6.22049046257351     
   4.27482045357067        1.95930148060891       0.555561522610022     
   1.80494982865670        3.45358166809377        7.99089078394283     
  0.480574162702176        7.34489512181656        6.46533267346760     
  0.128865015476122        5.72553230775540       0.615735450276206     
   5.80993632421775        7.58699936172740        7.90718137394148     
   3.63910495206807       0.536330427877417        6.39970911933650     
   3.65280284701858        5.81634708126608        8.02707269552101     
   2.05239714132664        7.97998964489234       0.939348892528659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.913783015792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.291494635731602       0.810192683711560       0.497930268279400     
  -1.02252966679315      -0.129383957779637       0.514119451889317     
  5.767374792557858E-002 -0.213033044004467       7.624788164954099E-002
  0.959487681871913      -0.633352416855435       6.989669946579530E-002
 -0.197993264492228        1.08576092073846       0.474926049158417     
 -0.849295359140532       0.697809629981710      -0.163057352694783     
 -0.147015292729775      -0.407630501294776      -0.541513967596407     
  0.904667860575013       0.303363072878640      -0.622952951357834     
 -7.209149948883811E-002 -0.275643499575591      -0.726249683178716     
  -1.04852618777480      -5.750999223412705E-002 -0.507799758975914     
 -0.697816747466361       -1.18147064719850      -0.530728785027738     
   1.15362291770592      -0.932400850503911       0.297433813746865     
 -8.026031353424719E-002  0.150824297226344      -0.126654464551832     
 -1.689123321100885E-002  0.310467776973967      -0.638266659198000     
   1.09183067941407       0.648851070808906      -0.689048913085649     
  -1.81150789938525       0.447149343822503       0.565068553303332     
 -2.562866016611138E-002  0.649552484254113      -4.767780724051917E-002
 -0.512785929959996       0.270620292705199       0.190709443323345     
   1.59406269676011      -0.284012476705804       0.318966194404242     
 -0.360666324384424      -9.077450225229884E-002  0.978860649894503     
 -0.199896140570871       0.343872150277468      -0.646015894746542     
  0.239672402437231       0.231974150977281       0.342225282215745     
 -0.430429154985933       1.980579599789788E-003  0.305993408078052     
  0.468400168507972      -0.433107709151136      -0.384728855991191     
 -6.480460347485587E-002  4.659166678380404E-002 -0.107207927645763     
 -4.820917046547798E-002  0.435452759353385      -6.355445315270189E-002
 -0.456215505130845      -0.193478540067665       0.381509330026102     
  0.725807224344553       0.400400299434165      -0.264945937210122     
 -0.600492693181343      -0.498695185520664      -0.261464103308540     
 -0.503799269707191      -0.794967220590734       0.626396580806423     
  0.458082205244412      -0.306855546074779       0.287505158692892     
 -0.535907173631333        1.08052163083732       0.754342922575993     
  0.188861853912636      -0.343126289168360       0.190543910026156     
  0.305862459197681       8.785396890457360E-002  6.418815964913738E-002
 -0.469365576080662       0.503422009777772       0.881880123222324     
  0.480309838300110      -2.309786995487993E-002  0.222056898302452     
   1.01953243336046      -6.383916887413744E-002  0.200464913592317     
  0.258061967422877       -1.19046668829017      -0.689849227929471     
 -0.134313354969815      -0.654787588188139      -0.531401090088284     
  0.654689418749719       0.145147788452045      -0.701511875250967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.13908318680179       -10.1121509257723       -22.1806020222316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.2626502347401       -14.3664802588930        17.5805369616268     
**************************************************
     Configuration num.    876
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03957106979803       0.175375219143246      -1.488197902389513E-002
  5.019243301652020E-002   7.94182014020878       0.267373102599939     
 -3.787500422045133E-002 -4.329832038147095E-002   8.05785057711283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13054526483256        1.90170277851406        2.12975510957475     
   2.30992970829795        1.95045696858756        2.09783525095997     
   6.15361358233231        5.92043667582913        2.27145297779079     
   5.72282782737782        1.77069340461213        6.11089672967201     
   2.05694155444417        5.84702645292626        2.21039473053231     
   1.73190832419048        1.64910621999077        6.25040363360061     
   5.81944486315986        5.82062517651103        6.31597904390228     
   1.76929693404199        5.46629893043115        6.38834676515990     
   7.98092727181962        3.93787702320818        4.25928720390181     
   3.96748002557767        3.88333171725559        4.25880516579902     
   8.03628651176961        7.98309022158723        4.44881005323266     
   3.85381570194408        7.86041098410685        4.36709923114655     
   7.94852821521607        3.86790303278760       0.211748255033619     
   4.03016151830511        3.87015346185418       0.204600556934661     
   7.93034453490349        7.83723464804171       0.300265453054715     
   4.05756139924518        7.80954580125091       0.371400391413360     
  0.111456898464750        3.14100327049256        2.31390775092098     
   7.80754959566246        1.94128717610668        4.59335040373302     
   5.74447509498945        4.15397222775179        3.84688288424273     
   3.64759711248744        4.13327432031343        2.06403052143683     
   4.21068509694998        1.78762495490569        3.86929819958020     
   2.04712786742815        3.57777189919968        4.44406080694442     
   7.56559758778708        8.05974441030585        2.15656913302937     
  2.937945169020921E-002   5.76743366223389        3.94801610888836     
   6.01755227105183        7.73311870343688        4.78533238786688     
   4.31971749037526        7.35507696398602        2.26798729327682     
   3.78482070380221        5.95099974035253        4.68718630065591     
   1.88376627674294        7.96138173186533        4.06343881299352     
   7.82037142677142        4.43078877324801        6.17050851312560     
   7.71035077189523        1.88984549306963        7.64153763695006     
   6.03564608000085        4.23765032769702       0.392232168173364     
   4.31464619815192        3.52693797682102        6.22360123693893     
   4.27617289107842        1.95978068324924       0.552402703710464     
   1.80448451224066        3.45275578855386        7.99248546060644     
  0.480274651801264        7.34578224260683        6.46767709209119     
  0.130263573858704        5.72876036231551       0.613993649608821     
   5.80959526666997        7.58830697094575        7.90921408592703     
   3.63956047388603       0.539925399008665        6.39999060668038     
   3.65425481344272        5.81340825072596        8.03184255899117     
   2.05379201491682        7.97942413908498       0.940985333383821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.922645212508     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.273087493553491       0.797772407071546       0.502370575845966     
  -1.02049349775742      -0.121530741280475       0.523662741134711     
  4.931811820926960E-002 -0.214058923324318       7.339464993426698E-002
  0.948250592323367      -0.606675855130101       7.440981804776674E-002
 -0.193670931179044        1.08303591972898       0.467553406753268     
 -0.856029630187368       0.704375021964302      -0.169389643946206     
 -0.153380043226409      -0.403555234436573      -0.525654276013541     
  0.921853957442297       0.293120760856119      -0.607018768706296     
 -8.254323414753892E-002 -0.299701557714028      -0.721781039346844     
  -1.05467238272770      -7.092470565347223E-002 -0.466415458406834     
 -0.712703068679989       -1.20312298340429      -0.505353962277972     
   1.12327106155434      -0.898417377840696       0.275678573001453     
 -7.238398038435367E-002  0.176218514555173      -0.147338469217198     
 -3.425117255457988E-002  0.341445262999774      -0.657262917655298     
   1.08966898545266       0.656632171892665      -0.709760503392145     
  -1.76364972322419       0.393019363605167       0.564672918813429     
 -2.104975610355621E-002  0.616912134747001      -4.673827227571892E-002
 -0.495127363414137       0.356726751517290       0.165093075947131     
   1.61887357052599      -0.282904226171893       0.317755088333045     
 -0.351672835081579      -0.127032642054187       0.983644692099211     
 -0.200183494176903       0.331053367790295      -0.662342181858232     
  0.196987113568891       0.223578692197144       0.342157071304339     
 -0.444258768105810       1.720481537969932E-002  0.362463940772483     
  0.456313476724761      -0.370213346305784      -0.392880148552003     
 -4.848541205117300E-002  2.225971715563360E-002 -0.113693782924676     
 -3.690521240501401E-002  0.457113765733500      -9.105138000166690E-002
 -0.459866531484221      -0.202252959076255       0.403535747333957     
  0.763886349774392       0.394516597226006      -0.263620747026903     
 -0.602297269959006      -0.526201267747671      -0.263559530154774     
 -0.477137777819650      -0.784000966848917       0.638258327484291     
  0.461757937885933      -0.301371646645522       0.299189683824489     
 -0.517243622547093        1.07259802805290       0.720286825305823     
  0.179202116395049      -0.337297859113401       0.230161501269978     
  0.299225077976370       7.577820448838803E-002  6.651769668892606E-002
 -0.463679587595270       0.497167224557458       0.855832522352229     
  0.471948792860451      -6.263050265010406E-002  0.231045889177922     
  0.987418817769371      -7.735184242123860E-002  0.199768032752865     
  0.245931612301089       -1.21830621793643      -0.693392875868914     
 -0.141637414226077      -0.625926253736976      -0.554097549698572     
  0.645592390932751       0.165050578316317      -0.708933225012190     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.77300232275514       -9.95479492903449       -22.3294456997546     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1229988095089       -14.3214681001925        17.5809111271553     
**************************************************
     Configuration num.    877
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03921028006808       0.175623720292631      -1.483105186693981E-002
  5.018629669190278E-002   7.94157226362532       0.268344215386129     
 -3.787599876099930E-002 -4.329945733013019E-002   8.05806216412881     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12914143909442        1.90352298544329        2.12848051992909     
   2.30985754168357        1.95028187340495        2.09780700247845     
   6.15343299183303        5.92039800838834        2.27107313077380     
   5.72231024064520        1.76984435864216        6.11082926402258     
   2.05626968541162        5.84696578225956        2.21252043204805     
   1.73116840161661        1.64889461436220        6.25130865016480     
   5.81942690396899        5.82041594114181        6.31726338963224     
   1.76871738867846        5.46738501175929        6.39002347180209     
   7.98233876547095        3.93810703871271        4.26104908700080     
   3.96801379816817        3.88420601494559        4.25696611876185     
   8.03587203104033        7.98279929437853        4.44779053179712     
   3.85575156450857        7.85927189956048        4.36883033587698     
   7.94835400549485        3.86627390555861       0.214344818809983     
   4.03135102535445        3.86938070020322       0.205859182386843     
   7.92919261841477        7.83725584037142       0.300328166685795     
   4.05517169804416        7.81226542178737       0.373529150550197     
  0.111330916303261        3.14499582879187        2.31491378366361     
   7.80539366265864        1.93617034400176        4.59704365989641     
   5.74357913622596        4.15297834531513        3.84477929011804     
   3.64702363934412        4.13561522648795        2.06442402419468     
   4.21060601133546        1.78854635904946        3.87101667319869     
   2.05096661099033        3.57748899722009        4.44428922155602     
   7.56542564158389        8.05877822505241        2.15388588817967     
  3.158045532507604E-002   5.76018867890112        3.94911600530216     
   6.01668160435143        7.73434999256254        4.78656720235682     
   4.31627445478616        7.35306171146234        2.27297425270777     
   3.78583483013554        5.95120436589590        4.68459075104325     
   1.83063352442482       2.026113787521835E-002   3.79575728314355     
   7.82046448281096        4.43453874577814        6.17247925835475     
   7.70553981179314        1.88896217881519        7.64131403932934     
   6.03630656068883        4.23600701188111       0.393517905868088     
   4.31376332452033        3.52996572369351        6.22686003613852     
   4.27749453828619        1.96046014950059       0.549301106886640     
   1.80407561825389        3.45210500937767        7.99406928098807     
  0.479840710420321        7.34662407959664        6.47020979581886     
  0.131723570070013        5.73203670689778       0.612215758302871     
   5.80928394720793        7.58964565742534        7.91135390576870     
   3.63994324236943       0.543208386435809        6.40024294733635     
   3.65573669600839        5.81033454687563        8.03642285940090     
   2.05538822649795        7.97888064640506       0.942379878943766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.931556243850     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.255476028521318       0.785547143698687       0.506120610239857     
  -1.01732260743557      -0.113564556764915       0.533622635669754     
  3.949379105858732E-002 -0.214222618421866       6.925195167890145E-002
  0.935697380201391      -0.579569893892324       7.973653002089205E-002
 -0.187671668538981        1.08025368448823       0.458744995359354     
 -0.860465241112895       0.709721713659290      -0.174128560683069     
 -0.160060979261861      -0.398875445996902      -0.508890155966697     
  0.938688838168498       0.284150118649017      -0.589616441079309     
 -9.286873479512600E-002 -0.325244045349277      -0.716468774064203     
  -1.05702971775304      -8.455434504622059E-002 -0.426195204066843     
 -0.725342508621982       -1.22386702826588      -0.478964602806418     
   1.09356305517958      -0.865813182089303       0.253573020410903     
 -6.475120020981574E-002  0.200818756557343      -0.167524617641014     
 -5.251949117523744E-002  0.373843328378799      -0.672860017084108     
   1.08664974839840       0.663709612351785      -0.730163043257983     
  -1.71367943542223       0.336067107643331       0.565030765159598     
 -1.608426194876979E-002  0.583728494874808      -4.450925017845279E-002
 -0.476785329705484       0.440578320648435       0.139338759655905     
   1.63907258052501      -0.281652236529255       0.317467067167394     
 -0.341893809178984      -0.163351247492141       0.985987010644150     
 -0.199958507508404       0.318396322566793      -0.677601589276991     
  0.151228965756327       0.215428845707679       0.343077237664949     
 -0.457602569985883       3.273674941041729E-002  0.420974805713083     
  0.444033320047924      -0.304709390618549      -0.402589362754777     
 -3.221495703624484E-002 -1.923614739113241E-003 -0.119640652656759     
 -2.484497835119951E-002  0.477402095701758      -0.116975222024269     
 -0.462339895945689      -0.208698260709491       0.424372876162941     
  0.798051505946692       0.388397251902948      -0.260965723341154     
 -0.600821958172779      -0.553655612817309      -0.266160872340304     
 -0.449521444628672      -0.771753013917345       0.648154968510481     
  0.465435393375879      -0.294776940143280       0.309770215770291     
 -0.496122596560838        1.06293428893692       0.685424128059594     
  0.170376016288082      -0.332699630425159       0.268732698744371     
  0.291870279232084       6.242478401713406E-002  6.831433253618392E-002
 -0.457010435423744       0.491929315771773       0.826479628813466     
  0.463584965051075      -0.102614728172263       0.240560431141246     
  0.955050487071401      -9.071037070367532E-002  0.197742088267212     
  0.233738182289409       -1.24224432250813      -0.698978754115048     
 -0.148614535052072      -0.596931658907192      -0.575674027071216     
  0.634429691864270       0.185702609776393      -0.715079377682208     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.44697551117616       -9.80070445738203       -22.4935748759196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.9855695310032       -14.2705132468905        17.5867728608388     
**************************************************
     Configuration num.    878
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03886476609334       0.175854165516564      -1.478095530809891E-002
  5.018015831916182E-002   7.94129834524815       0.269279614098406     
 -3.787712698726622E-002 -4.330074710694359E-002   8.05830219258162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12774787961463        1.90531474466249        2.12719756307862     
   2.30976630048904        1.95007900708533        2.09783009868003     
   6.15329743266972        5.92035602192552        2.27064511808143     
   5.72183645113534        1.76897291313493        6.11074016387711     
   2.05559397737444        5.84694351664550        2.21464207463847     
   1.73042331998328        1.64868172677270        6.25221161352499     
   5.81941779642023        5.82018437201314        6.31855890500865     
   1.76819049741065        5.46842257204335        6.39171490911001     
   7.98370291027146        3.93829013671691        4.26283770947600     
   3.96855747365379        3.88508413493665        4.25513436467147     
   8.03546674265541        7.98243843350119        4.44675460341913     
   3.85774385240263        7.85808410285300        4.37053021952861     
   7.94823287670461        3.86465042130385       0.216927683586876     
   4.03254669538830        3.86859097550643       0.207097136580012     
   7.92808888715148        7.83722917713081       0.300355652368142     
   4.05274242454798        7.81491085234806       0.375612679669987     
  0.111281631467873        3.14911246339536        2.31592009055393     
   7.80329190335171        1.93111393703033        4.60066607225862     
   5.74303987021603        4.15178589801001        3.84269634746883     
   3.64630814694077        4.13786052017740        2.06489725089417     
   4.21049045874127        1.78943778851408        3.87259453275787     
   2.05473863658601        3.57732943615047        4.44464002718551     
   7.56524493497448        8.05784261547498        2.15118811513524     
  3.395086851231901E-002   5.75299043814601        3.95000697744510     
   6.01588489517339        7.73550857945314        4.78769896441506     
   4.31286782909321        7.35098951566823        2.27805403148491     
   3.78667490872074        5.95131091608968        4.68209332011746     
   1.82783969432700       2.108801598789140E-002   3.79556242019507     
   7.82045655843393        4.43825920692522        6.17427584257396     
   7.70059715053195        1.88796228609775        7.64118953661019     
   6.03701909825602        4.23434697719065       0.394741456116901     
   4.31285763258986        3.53309209425976        6.23027171142027     
   4.27890075767990        1.96095775359924       0.546139859297026     
   1.80386269403505        3.45144505297689        7.99561114918424     
  0.479241398375716        7.34746817667041        6.47292652594709     
  0.133273490089603        5.73531944220691       0.610495996297844     
   5.80906480239935        7.59098560480993        7.91343510159642     
   3.64049700966293       0.546428557478236        6.40046494402988     
   3.65719693319325        5.80709044638734        8.04091904815914     
   2.05706252953870        7.97832100735644       0.943770725950841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.939644294813     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.238525215848231       0.772326455477662       0.509684099626124     
  -1.01378571178293      -0.105085905432978       0.543237113226270     
  3.008117385958260E-002 -0.213074281256697       6.510160279157384E-002
  0.921537542533831      -0.551482220414033       8.587033554671987E-002
 -0.182724293870521        1.07725309225423       0.449408853188094     
 -0.864596486043130       0.714648245466741      -0.179161779057144     
 -0.168167385058639      -0.393809566738249      -0.490479359144184     
  0.955438601642525       0.274529459434302      -0.572793369724913     
 -0.102320470393759      -0.350234497082214      -0.712648827100447     
  -1.05631627754623      -9.773098240458231E-002 -0.387156770682962     
 -0.737160473711011       -1.24363460114910      -0.453137836016615     
   1.06483659246734      -0.833669702576100       0.232014585108693     
 -5.685851189157362E-002  0.223932484540019      -0.187559000888169     
 -7.042279248422881E-002  0.404500464216503      -0.686969196621656     
   1.08225752269314       0.671677325925239      -0.750229048076677     
  -1.66123918141924       0.280000338552390       0.565099762230266     
 -1.108237617124190E-002  0.550024240118124      -4.151197691123047E-002
 -0.458320338295509       0.522621701586989       0.114653037087550     
   1.65445500330291      -0.279611018757603       0.317660837616211     
 -0.330438878833958      -0.199699144314293       0.987480022877505     
 -0.199545752009393       0.305744029449533      -0.691908883746399     
  0.105540145264221       0.206099321038953       0.343624373140314     
 -0.470119162932332       4.746898806496533E-002  0.480493865051257     
  0.431399170867565      -0.238354287628917      -0.410947711877917     
 -1.635254244371664E-002 -2.642665380457511E-002 -0.125506120531570     
 -1.256413212831027E-002  0.497395779025994      -0.143557293251412     
 -0.463566887745738      -0.214612762885614       0.445054396755007     
  0.829519652943417       0.381850824835967      -0.258562915400419     
 -0.598911551146495      -0.581591334200046      -0.267833132564766     
 -0.419993133780601      -0.757063121957769       0.658122738081319     
  0.467753786048718      -0.288033470250155       0.321242469891735     
 -0.474883666337284        1.05143564929304       0.649073112742283     
  0.161086900112954      -0.324371419393182       0.308474780248716     
  0.282446148624483       4.916942712256198E-002  6.962389066379190E-002
 -0.448758728604515       0.485671875276767       0.794655317256233     
  0.454897786808953      -0.144215931984180       0.249834588000687     
  0.921306245611098      -0.105259262553458       0.196389876865352     
  0.218405023713707       -1.26581146060193      -0.705864468949883     
 -0.155331292593129      -0.567298294305703      -0.597084011262130     
  0.622109528786679       0.206191463559529      -0.721899120351952     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.14080453026479       -9.62931083370009       -22.6514508360357     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8423185415655       -14.2305012620971        17.5879274329153     
**************************************************
     Configuration num.    879
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03853184012501       0.176037874603479      -1.471404780767923E-002
  5.017407452786107E-002   7.94101065947156       0.270184201189297     
 -3.787813852530839E-002 -4.330190348696469E-002   8.05851739578934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12632669184397        1.90710205546784        2.12593401933497     
   2.30964310523961        1.94987343747210        2.09785566566381     
   6.15315626070806        5.92026717665711        2.27019280874089     
   5.72140661742314        1.76803678700780        6.11068082223915     
   2.05490238909298        5.84692367186922        2.21676214846165     
   1.72967761351343        1.64847783421163        6.25310220847736     
   5.81940825422684        5.81989153151144        6.31984091092629     
   1.76768918152133        5.46944985199984        6.39334251206636     
   7.98506806188108        3.93846870024561        4.26462234676152     
   3.96909415631800        3.88595290369852        4.25326699217701     
   8.03503802584579        7.98197953681887        4.44567856984281     
   3.85978170145568        7.85680835460198        4.37225209084038     
   7.94813575857208        3.86299040052168       0.219526287388292     
   4.03374014003950        3.86774791286015       0.208261673818960     
   7.92697936022989        7.83717073593636       0.300299761326945     
   4.05027534301321        7.81752254183238       0.377721400863121     
  0.111207723305755        3.15338801174524        2.31691325604741     
   7.80121858748378        1.92610438738447        4.60426656350170     
   5.74263540307490        4.15029403465312        3.84064657361793     
   3.64552577470550        4.13996714562991        2.06567257893810     
   4.21032548174048        1.79031418954548        3.87414055695942     
   2.05830666548913        3.57707135665950        4.44494344502520     
   7.56512148368794        8.05684075327460        2.14868848168548     
  3.631495875633959E-002   5.74569926701348        3.95092912409263     
   6.01497915435251        7.73665352777356        4.78876222166565     
   4.30943800972262        7.34908959491051        2.28311815355532     
   3.78742532499110        5.95135330908348        4.67963070670151     
   1.82518846157797       2.201040306477219E-002   3.79533336438870     
   7.82038473778109        4.44184667174535        6.17610129081017     
   7.69566977027552        1.88697681984225        7.64119026819650     
   6.03775771296867        4.23270133100240       0.395995542424420     
   4.31179405601631        3.53631200134157        6.23378244370340     
   4.28052482636786        1.96124532777097       0.542994963528791     
   1.80366536924385        3.45088932752802        7.99715489531803     
  0.478373482735123        7.34837918101426        6.47562993149737     
  0.134862542165573        5.73873124612945       0.608942615289835     
   5.80903480433143        7.59235926001149        7.91556567591504     
   3.64117715912044       0.549349938906894        6.40052124613025     
   3.65848843013449        5.80354242807855        8.04534830084964     
   2.05888333397486        7.97779043159429       0.944942624445807     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.947490991886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.221905796013457       0.757564015513791       0.514668044123395     
  -1.00915137016643      -9.640746288950759E-002  0.553272747227274     
  2.041042094397294E-002 -0.211177853917864       6.099962077523503E-002
  0.905785299271720      -0.522344595014672       9.179744350264367E-002
 -0.177028761922719        1.07350571662556       0.438054224735934     
 -0.866945134338294       0.718198143686017      -0.184030137406244     
 -0.177224728846326      -0.387229503100510      -0.472162296537722     
  0.972363013014383       0.265709114498575      -0.555547964866069     
 -0.112359698114662      -0.376833686484585      -0.708899085865132     
  -1.05578178829654      -0.111866258186643      -0.348798008997950     
 -0.748271316526765       -1.26129022642900      -0.427960670011542     
   1.03646184814806      -0.799597380869619       0.210180418249040     
 -4.887495267370834E-002  0.247388149230506      -0.207048772989013     
 -8.920290977860319E-002  0.433862846901479      -0.697313971654716     
   1.07715061984299       0.680744848901610      -0.766700249327543     
  -1.60603935572912       0.223644145359153       0.562775822344336     
 -5.608344682354626E-003  0.516255317735664      -3.831666177891782E-002
 -0.439553792213016       0.602762474649201       9.052335771351108E-002
   1.66907393623605      -0.275959344536622       0.317880511445657     
 -0.318396788668899      -0.235702653143488       0.985390618987173     
 -0.199233355107087       0.292092157833219      -0.705795591035775     
  6.153829950989991E-002  0.197862885491586       0.345193275430318     
 -0.482046871892693       6.235561629544255E-002  0.538541013676632     
  0.418980088197123      -0.169886814719060      -0.419723839615763     
  9.586181214654278E-004 -5.164170384741504E-002 -0.131299114025102     
  8.684261857399833E-004  0.514804716138086      -0.168391871494612     
 -0.464428995540284      -0.220789000123441       0.465538856810269     
  0.857392060160541       0.374503619390586      -0.255319734794360     
 -0.596521256350388      -0.609002872082493      -0.270187798499394     
 -0.390210849304754      -0.742464318652961       0.667324220732170     
  0.469807108652197      -0.281130468998192       0.332432230910448     
 -0.452261257007194        1.03778463982862       0.611574183054906     
  0.150325530076449      -0.311792052334208       0.347337506279706     
  0.273151268732377       3.485944783304425E-002  7.050524646021318E-002
 -0.438409457762364       0.477902625354081       0.761531845783705     
  0.446390614053591      -0.187754140630202       0.258079178634976     
  0.884920795078331      -0.121400321259895       0.194287385488355     
  0.200748722207520       -1.28702012015963      -0.713355783138676     
 -0.160953103053929      -0.536253322782893      -0.617929771046322     
  0.607856721074930       0.226509547781724      -0.727483006326805     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.868735674336510       -9.44519886039266       -22.8365450588459     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.6887903279251       -14.1935866939057        17.5979393104802     
**************************************************
     Configuration num.    880
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03822716427679       0.176130979434607      -1.464416399631282E-002
  5.016848435012981E-002   7.94073709865026       0.271002598599295     
 -3.787911414954009E-002 -4.330301881068341E-002   8.05872495838733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12489900021090        1.90883693151078        2.12467891706640     
   2.30949935880395        1.94963414789618        2.09789372365330     
   6.15300732230073        5.92013705418639        2.26966272758144     
   5.72103721515346        1.76701738056990        6.11061405840261     
   2.05425319004279        5.84684592557509        2.21883266775767     
   1.72894444251122        1.64829218038656        6.25399642235405     
   5.81939284076912        5.81958936651354        6.32100990843572     
   1.76719808069950        5.47044912467470        6.39491196420783     
   7.98651479164580        3.93854581148650        4.26639180579641     
   3.96961795227269        3.88676753447901        4.25141123121064     
   8.03454833695147        7.98137113202389        4.44446746327951     
   3.86187858112823        7.85538195112600        4.37381417276943     
   7.94809574319579        3.86124668603654       0.222091879865627     
   4.03493538344273        3.86690899335673       0.209422111764967     
   7.92598281935069        7.83710706471910       0.300080228114525     
   4.04775839629971        7.82005539474969       0.379722752513870     
  0.111315049632975        3.15770550698248        2.31798686075633     
   7.79915414628621        1.92114920619031        4.60783135892159     
   5.74266630901160        4.14856637886567        3.83861978929026     
   3.64473892264748        4.14201343670810        2.06666117661302     
   4.21008336925192        1.79105678813823        3.87546287453444     
   2.06178120143048        3.57686071503062        4.44533224327071     
   7.56482292828418        8.05594508758766        2.14623505837651     
  3.891966424313785E-002   5.73849007986627        3.95181479043564     
   6.01421172871522        7.73768844489559        4.78980893765006     
   4.30594158649530        7.34715146364727        2.28814810759854     
   3.78819058178235        5.95149776280752        4.67714957650272     
   1.82266862012507       2.279766250716245E-002   3.79497728245096     
   7.82020661516026        4.44514173503242        6.17785705614240     
   7.69070761907045        1.88572578763348        7.64139334681296     
   6.03871665298209        4.23087640745295       0.397111060015091     
   4.31067244972426        3.53960202481745        6.23745164961893     
   4.28208723501563        1.96134629005240       0.540069965722000     
   1.80346293029333        3.45011407003354        7.99872714613331     
  0.477492490379925        7.34924773032995        6.47845433846025     
  0.136349178282576        5.74206258903503       0.607408971143776     
   5.80917625298111        7.59357854935907        7.91756607289100     
   3.64189155826826       0.552059217744573        6.40041713872539     
   3.65975065485481        5.79991977785995        8.04956058541353     
   2.06086494282749        7.97730978728861       0.945896974923380     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.955760090808     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204963265409759       0.741943725909558       0.519792345314532     
  -1.00367494106997      -8.869893888416798E-002  0.561766603236852     
  1.038888620346843E-002 -0.208245664837302       5.706984852836976E-002
  0.888948447706271      -0.490148747403776       9.734098598499062E-002
 -0.171130094510176        1.07096730521481       0.426006739322630     
 -0.867496769012690       0.720783428291784      -0.187022399246242     
 -0.186934812733755      -0.380262544930985      -0.452620721003709     
  0.989091061781304       0.257384145499373      -0.538615451064727     
 -0.123054422718265      -0.403619799795017      -0.705534436797142     
  -1.05023709387094      -0.125536860773682      -0.312153047829084     
 -0.756480946506918       -1.27637529243809      -0.403028533500490     
   1.00863899752836      -0.762770237719920       0.188802088237914     
 -4.068268477554970E-002  0.269181276008933      -0.225866215662593     
 -0.107419765600815       0.461483342090436      -0.705811311713474     
   1.07017848721858       0.688805485512510      -0.778953831487937     
  -1.54777021759417       0.168342877947873       0.559249745692143     
 -8.498122782254171E-004  0.483473107743568      -3.518896118147692E-002
 -0.419995087602122       0.678813690921874       6.727139412620348E-002
   1.67661927382928      -0.271940514480400       0.319005256955414     
 -0.305502579120243      -0.270983425269059       0.981978403037235     
 -0.198481588523990       0.278118495012655      -0.717597580939309     
  1.827808838794418E-002  0.189459313141872       0.346676569820773     
 -0.491442057756833       7.469833760892410E-002  0.595288400620122     
  0.405454570969893      -0.101204940423674      -0.428329555020803     
  1.775340349256355E-002 -7.627165048307026E-002 -0.137737169169881     
  1.519641687495822E-002  0.530824266693435      -0.191918367568907     
 -0.464967341519631      -0.229665272791786       0.485990175852644     
  0.881124350248754       0.367600223283728      -0.251133569902809     
 -0.592394592726035      -0.635418060001889      -0.273276429723848     
 -0.359566003356688      -0.725462610756288       0.675144017108105     
  0.468809831129997      -0.273339405341338       0.344945284840422     
 -0.429264060363641        1.02209539594189       0.571570272379689     
  0.140823213993494      -0.296071176993348       0.383963769204728     
  0.263614922316406       2.248573271982607E-002  7.070207377480356E-002
 -0.427642989723981       0.470629087492388       0.724900335486307     
  0.439397185876212      -0.230247772721722       0.266780144710638     
  0.845795575627110      -0.136775276844989       0.192609618968093     
  0.182788643232647       -1.30639637167187      -0.721676567121815     
 -0.166810850297737      -0.507324869253240      -0.637418280638658     
  0.591323569408938       0.245853088941848      -0.732502346388629     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.628828169532068       -9.23767114775838       -23.0293318825275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.5267669866907       -14.1668155164840        17.6088712236090     
**************************************************
     Configuration num.    881
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000000000000000E-003
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03791832670029       0.176227841146240      -1.458880004143003E-002
  5.016316927398074E-002   7.94046991599939       0.271770886584433     
 -3.788014737921020E-002 -4.330419998835196E-002   8.05894477645596     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12342458465077        1.91065045914088        2.12336568815787     
   2.30933591446622        1.94940163319447        2.09794147260982     
   6.15285154864437        5.91994352931683        2.26905427405556     
   5.72066318818238        1.76604921198831        6.11053079314130     
   2.05362433996183        5.84677963115259        2.22083506086448     
   1.72822985843300        1.64816020545042        6.25490944003207     
   5.81941935721686        5.81929334046342        6.32214036902214     
   1.76668696130450        5.47144567399650        6.39645753009280     
   7.98796880454414        3.93871625296206        4.26808355255539     
   3.97007840249857        3.88754319870566        4.24957681223214     
   8.03400341289461        7.98063973086722        4.44313659297670     
   3.86407987435329        7.85394381930306        4.37538355347621     
   7.94805445106342        3.85951124652478       0.224683729435322     
   4.03614793170783        3.86604023205219       0.210484204527080     
   7.92496379453078        7.83705494149265       0.299801461084948     
   4.04511402737649        7.82259493141410       0.381756781161366     
  0.111390411385232        3.16218285655282        2.31901288694469     
   7.79694436738062        1.91632392963427        4.61135305944481     
   5.74277358361295        4.14679396316687        3.83661797629864     
   3.64384909624137        4.14388771207453        2.06768106532090     
   4.20973897524498        1.79187629028124        3.87652653737808     
   2.06516851558402        3.57670439277796        4.44570517822318     
   7.56439537836772        8.05511286224280        2.14377707521451     
  4.163174928488760E-002   5.73122406153656        3.95274465898659     
   6.01350460413681        7.73889489738341        4.79075804583428     
   4.30233602913970        7.34547468979296        2.29321478428429     
   3.78874246403345        5.95178622226322        4.67467174986202     
   1.82037541800714       2.348163931917777E-002   3.79459320643620     
   7.82001443177656        4.44838356753329        6.17973198084943     
   7.68585220922639        1.88439518837804        7.64173802672600     
   6.03969905536820        4.22920095805631       0.398243116718555     
   4.30959174032446        3.54302219716026        6.24120594104704     
   4.28370677856565        1.96131619079533       0.537256571426751     
   1.80330797665912        3.44943471030862        8.00025846860782     
  0.476656622007503        7.35006225801333        6.48151908301135     
  0.137785683256293        5.74536498235069       0.605904935850824     
   5.80941546212776        7.59484137964848        7.91943299564421     
   3.64266829416921       0.554544386195448        6.40024132067619     
   3.66097537573227        5.79623959203433        8.05364871124184     
   2.06276613310017        7.97675553716693       0.946811141532366     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.963062322444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.189166727271490       0.727187156460310       0.523674295356104     
 -0.997395776405371      -8.177208249555259E-002  0.571026121539475     
  3.125931424810061E-004 -0.204739860652034       5.236267305374007E-002
  0.871777472658747      -0.459372423902314       0.103204499107777     
 -0.165038354120610        1.06881562422498       0.414400261557735     
 -0.867672966207566       0.721162860268556      -0.190698134060420     
 -0.196234005163563      -0.373680540493860      -0.431385508459237     
   1.00551107376641       0.249669914582487      -0.520730831759887     
 -0.133854644840129      -0.432548221580648      -0.700459889938416     
  -1.04272089867320      -0.138037717217949      -0.277173174682165     
 -0.762172159827331       -1.28762455208501      -0.377639449394470     
  0.980989360024068      -0.724636407401134       0.166825052040043     
 -3.165363003459304E-002  0.290870745267026      -0.245175071053903     
 -0.125880217358639       0.488720358046852      -0.712201435959891     
   1.06202679586977       0.696741607940413      -0.789581067017524     
  -1.48595181843833       0.113527220751116       0.553376723525851     
  4.834412288967858E-003  0.451332955373437      -3.135273632747578E-002
 -0.398845323930710       0.750946817947805       4.477482424753589E-002
   1.68258519553176      -0.267658736222694       0.319856459207604     
 -0.291721129656388      -0.304214081061980       0.977740546209647     
 -0.197433765897292       0.262810730404958      -0.727057340137447     
 -2.412380418551140E-002  0.180743759986447       0.348739525169310     
 -0.500143603037026       8.597362870081389E-002  0.651879217054453     
  0.391871783895643      -3.152633289167059E-002 -0.437216264522071     
  3.417418669865285E-002 -0.102474924522069      -0.143592640675830     
  3.047268582105820E-002  0.543185457556831      -0.213866194747459     
 -0.463023126157679      -0.240581785885806       0.505711011695921     
  0.899009244634437       0.361231948807701      -0.246583986018175     
 -0.588692237423106      -0.661560014011741      -0.278388607106108     
 -0.330452347537868      -0.707230542004284       0.682140271008551     
  0.466907425854937      -0.267360866562110       0.357131425530806     
 -0.407110959277673        1.00606020793306       0.532171254606183     
  0.131202092259306      -0.277854489585899       0.418084927503853     
  0.254125454999915       8.605847373416872E-003  7.149718973502205E-002
 -0.417260052237176       0.464561774190528       0.684935703598111     
  0.432841482956127      -0.272012305406352       0.275684063421396     
  0.805174518671540      -0.152060551977799       0.192052487811836     
  0.163238998198918       -1.32227299586715      -0.731209162438659     
 -0.171914600991124      -0.480012333987378      -0.654837934209265     
  0.575394215644410       0.265771688908845      -0.737523720846552     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.413845751171455       -9.00145401703496       -23.2123073729949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3538172952146       -14.1370404126373        17.6307186624629     
**************************************************
     Configuration num.    882
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.963068129792655E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11666085310707       0.206397967034802       1.553972368403070E-002
  5.161964568938174E-002   7.96087690871689      -1.207337569462053E-002
 -3.672102298100331E-002 -4.197910074252623E-002   7.81234279209712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00868923535070        2.08665374336844        2.06762999075206     
   1.96029736200516        1.83626362001714        1.98113621924632     
   6.28101264878972        6.03393000291992        2.08952851409564     
   5.80802822541031        1.82688933020397        5.96569029211235     
   2.03001872428246        5.83001065601775        2.03811237920473     
   1.78441823145807        1.64615958827803        5.81478662206485     
   5.73534457899988        5.77679140213460        5.98329221299411     
   1.79964451185807        5.65587130685326        5.86017091060885     
   7.96383111688700        3.96119487412624        3.98858010164270     
   3.78284298155756        3.79865069693239        3.97765753780791     
   8.13290951197480        7.86391666816358        3.94217236328638     
   4.00026904369283        7.69497531531605        4.02583905136663     
   8.03430657747556        4.06503101447866       0.125661715997073     
   3.86719946696167        3.86593322227702       2.199179332293806E-002
   8.01774112247132        8.03415134690146       9.439755735707914E-002
   4.03587861544081        7.92033754454315       0.139949413959324     
   8.05510197760736        3.38952395406390        2.07246352621747     
   7.69649895162223        2.04477378681364        4.29196348739954     
   5.76262872966851        4.12788370265049        3.63519127243611     
   3.50695549326645        3.96038629829033        1.99763352400422     
   4.30979375756724        1.55949435253995        3.66313029145861     
   1.90844561130951        3.39204323180635        4.38560670955239     
   7.64990296967564        8.13188030974309        2.16887895411658     
  0.271334802784384        5.54306513080707        3.61611569472955     
   6.36781057950649        7.33354961812811        4.25249079693004     
   4.28840340889339        7.57506118122167        2.08546970399599     
   3.59246654027818        5.84761638993007        4.10829368539228     
   1.83951259386295       0.124315716050488        3.66461770864425     
   7.75941284729764        4.36730637431798        5.96316736465640     
   7.76877526077527        1.90690564974622        7.43702744484942     
   5.99070585755596        4.24051264698124       0.241055253878179     
   4.06340907260164        3.43391342916390        5.89156669556406     
   4.31905837772136        1.84611394666783       0.301090376524693     
   1.83604063978438        3.54523973169605        7.63160495701618     
  0.509156994428780        7.49663289888583        5.84039503986894     
  0.133670315341047        5.86758151719137       0.370322311160520     
   6.10638422882269        7.58664654523503        7.63652267571041     
   3.86244461184149        8.01845702968716        5.92661347508707     
   3.66097757379226        5.83076872973988        7.61004999424290     
   1.82474208325155       0.115130761736501       0.542342285345536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.734553472517     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.921260361052473E-002 -0.245652401746392       0.306616253911413     
  0.225216911335908       0.257029771645406       0.492952361834014     
 -0.751880272013692       0.253669857899331      -0.361418200712431     
  0.655795831615964      -0.515406305660932      -0.419439027107553     
  0.619985169122411        1.20247350085429      -0.907897584208733     
 -0.517181406643763      -0.339707898225958       0.971790169799355     
  0.386120547236901      -0.158293122583176       0.201588273201206     
 -2.056656298334486E-002 -0.667518517350819       0.719385995256208     
 -0.417271023724547       -1.78019100837279       0.697858656540148     
   1.34850393242301      -0.604416310736867      -0.468341902580801     
  0.126417523989140       0.768141396148540        1.22225866666269     
  0.199989699495246        1.12173833073060       -1.43216227449684     
 -0.610699878276905       -1.04247964240012      -0.903555060768029     
  0.530732012755899      -0.172333785576327       0.523751139342463     
  0.884727095152898      -0.702460572462830      -0.175230735089164     
 -0.192150715172504       -1.45975546284118      -0.173244981291567     
  0.545795070725010        1.02450661130547      -0.610385861936867     
 -0.324833073114582       3.218753092004180E-003  0.519618969065181     
 -2.291043532139478E-002 -2.899129063293081E-003  0.423834761247782     
 -0.311833549480983      -0.294400490835399       0.244229414269111     
 -3.555676687371744E-002   1.40736748339204       0.846272138948728     
  0.405250885066721       0.798235669573326       -1.20074816335422     
 -0.220971855736275       0.421337143681787       -1.35040365500570     
  0.521723505389355       0.552135737302868      -0.487614138566297     
  -1.77611352165974      -0.106752195886580       0.835901321834495     
  0.131794181476955       -1.00832317658333      -0.662220239312347     
 -0.367548393350604      -0.257868179662660       0.916085895988830     
 -3.604262697692964E-002 -0.166074052262053      -0.124996284815285     
 -0.176755751033829       0.471130739863750      -0.426353951139798     
 -0.306377410562127       4.994754758373966E-002  0.348383976362397     
  0.201366460098015      -0.186224061731630       0.241856373062264     
  0.486917574120590       0.655612511443274       0.270554215014110     
 -0.369901898564392       0.555803337698161      -1.168933981604198E-002
 -0.477748197259045       7.192993216684465E-002  0.101422853829362     
 -0.314341630271811       0.138792000748173       0.122411757724963     
  0.492156955835672      -0.259103423856280       0.575120757581939     
 -0.399233588379398       0.203628857517923      -0.400761569814826     
 -8.976135015185716E-002  0.241927230542594       0.403634391661907     
 -0.142998954109611       0.116762441992544      -0.164786873696528     
  0.169155014611020      -0.355760046379856      -0.690670633150554     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2129550729831        16.8669478569952        9.18932989920056     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.0817340401777        7.15502018727667        2.65688964949280     
**************************************************
     Configuration num.    883
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.977400633995911E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11894269004459       0.202732820420496       2.349203591713597E-002
  5.155491121440183E-002   7.95641870883222      -4.387663973223779E-003
 -3.672172369334926E-002 -4.197990178976641E-002   7.81249186760204     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02681735358845        2.07865444589093        2.07063395553237     
   1.95490215858799        1.84001947579283        1.98417671518433     
   6.28193315870792        6.02704682793349        2.09366889007876     
   5.81218810250073        1.83203756044283        5.96003825632538     
   2.04351009737128        5.82912997959518        2.04692260064083     
   1.77655379386536        1.63942014562046        5.82458311085177     
   5.73738589353116        5.76774519194897        5.99289694036672     
   1.80854869310695        5.64644516798330        5.87150396699489     
   7.96449362836800        3.94977745227896        4.01396149960699     
   3.78969523912145        3.79717577528958        3.96366297451876     
   8.13755436747761        7.87153277271327        3.97278190062288     
   4.00268762508704        7.69712331610838        4.04022760359768     
   7.99410671459123        4.03178176939679       0.144602070055958     
   3.86994292772949        3.86921938375636       1.332919309296980E-002
   8.02903799722809        8.01755109579431       0.112858786984172     
   4.04054559070130        7.92086474376644       0.142064882568691     
   8.04372789857319        3.38626535251554        2.05739256709274     
   7.63634389335933        2.00607334304145        4.29409799167824     
   5.77572763289634        4.11678699785345        3.60850094257991     
   3.54515155463498        3.94575554060849        2.03082045414706     
   4.26804394980274        1.53659516880301        3.65529672110769     
   1.91055236100197        3.36507988933472        4.39911452874603     
   7.57937821434259       0.217643257926115        2.21569944832717     
  0.281286306959421        5.56333857667274        3.62114050315622     
   6.37007902785418        7.32938198923870        4.25931732203594     
   4.27203018157186        7.59746890072777        2.11082971021489     
   3.59165334101340        5.83370648410332        4.11384430591432     
   1.87077591100041       0.124188049883581        3.67923261616196     
   7.74329995528857        4.38059198281790        5.98085333403957     
   7.72990091436861        1.89358128904291        7.40776375283595     
   5.99800870411199        4.22316479843543       0.246665842341711     
   4.02884595691847        3.39324552760981        5.89958410000600     
   4.30343687034045        1.81783398073806       0.301529278752286     
   1.84266935261288        3.56873440481363        7.61521719194106     
  0.467724516036237        7.50107909515757        5.80632738498132     
  0.180060421480769        5.85342004965254       0.419318927054581     
   6.08425321383634        7.54238374483226        7.65429869682777     
   3.78084422436333       6.642754382991516E-002   5.96456145340057     
   3.64477858030945        5.87025953901653        7.64614887678450     
   1.81271469420277       0.113153195233517       0.602652705619799     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.586205302083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.522029338596496      -0.324116763680363       0.283000559723071     
  0.500463637633960       0.288805090298678       0.646479137069897     
 -0.736974482958175       0.443085534220482      -0.296409167967780     
  0.336398599689525      -0.713520683334272      -0.298187636054881     
  0.740653216358186        1.22845680013039      -0.997824183935738     
 -0.243978584980735      -0.325301176923482       0.997648089028973     
  0.297650301204087       5.063893502684015E-002  0.188532356372800     
 -0.132262241249722      -0.508933057932679       0.734022121476806     
 -0.417200017015463       -1.40207708714980       0.335930082714708     
   1.28648428926028      -0.850976141155219      -8.062134770291715E-002
 -4.255828614992792E-002  0.659478307211180       0.621039588853293     
  4.301220922923861E-002  0.806204972491195       -1.29556481978194     
  5.042035666842917E-002 -0.650384288815823       -1.12610451552108     
  0.339888907805869      -0.258960068311710       0.809692479883463     
  0.466974709390353      -0.740970442526968      -0.133322934228762     
 -0.268929238453561       -1.62656611700396       0.130280038103307     
  0.643274289282163       0.990547003435944      -0.369030336999136     
  6.595349307902353E-002  8.025268987274960E-002  0.420050135501727     
 -4.434376738063649E-002  6.423767339453681E-003  0.659113358773233     
 -0.523199501158504      -0.230785376517733      -0.104600282023914     
  0.251183498731020        1.89904853476821       0.926614189284008     
  0.165991889757960       0.955217445088979       -1.36513276912118     
 -1.664328730951539E-002  0.131128598353908       -1.16005660319625     
  0.363969530069282       0.458998288184806      -0.273785683503938     
  -1.85797518901906      -0.194895176573225       0.903871027674808     
  0.306752684048395       -1.26922662685631      -0.976133789323569     
 -0.273019630316353      -0.115333336692545        1.06348664425616     
 -0.576902068340947      -0.151327732225633      -7.344492614334706E-002
 -0.138817191065543       0.344037576735006      -0.302167860852346     
 -6.819256655395534E-002  3.164535636258829E-002  0.527260887313207     
 -0.153795643275145      -0.133032861709126       0.176005774804507     
  0.672405032389287       0.886091721684140      -0.136305758129526     
 -0.189176830655679       0.607843489512319       6.972688300630629E-002
 -0.573215082972856      -6.760639749707195E-002  0.239182681524159     
  8.918487218657407E-002 -0.180345542259309       0.473205047783454     
  0.149860752023874      -0.111930618777188       0.391907628900139     
 -1.749705054276063E-002  0.157583789097849      -0.345963990510647     
 -2.700271024929558E-002  0.187124419908078       0.128727334041443     
 -5.713645555061739E-002  5.243524274491086E-002 -0.300249241845368     
  0.103496755252621      -0.404562841535919       -1.07554752523474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0209800863236        16.6903495944379        13.9754000561756     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.9367632427286        7.40989591687747       0.417757994140807     
**************************************************
     Configuration num.    884
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.977400633995911E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12235685456228       0.197788561126930       3.114255184905609E-002
  5.150178878304373E-002   7.95261843305414       1.722550621276187E-003
 -3.672762082462974E-002 -4.198664333038708E-002   7.81374647347371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04377059847607        2.06817389584534        2.07487041307288     
   1.94929510986061        1.84503135666993        1.99020893942267     
   6.28242736157318        6.02027756273090        2.09679963691844     
   5.81697951880284        1.83523824702649        5.95485132899036     
   2.05989307371740        5.82970070014214        2.05292866199938     
   1.76875867383855        1.63231816505169        5.83595324587038     
   5.74067469810693        5.75939106530672        6.00284305507633     
   1.81748654475727        5.63707822607734        5.88404523313259     
   7.96597441267063        3.93228076062295        4.03942041786577     
   3.80286248605473        3.79181742038999        3.94723467689498     
   8.14345854072545        7.88068759022522        4.00649258682792     
   4.00686298840709        7.70165657596767        4.05098240649072     
   7.95478665917647        3.99606799365979       0.155864518890034     
   3.83680984778545        3.82738547300412        7.82013042947360     
   8.04475992501746        7.99940702420577       0.127569186886517     
   4.04321619796623        7.91476331143242       0.139767114055270     
   8.04674770431704        3.39613409499815        2.03714531451957     
   7.57423159646312        1.96830316956070        4.30126271096614     
   5.78971408070420        4.10372532215930        3.59109043441193     
   3.57431789703497        3.92908166944628        2.06652527924058     
   4.23118332611911        1.55234961652173        3.65872149075984     
   1.91402373739430        3.35049451648425        4.39028684112682     
   7.56072333151040       0.267056925809221        2.23241387455614     
  0.298366008528719        5.58548457638326        3.62098736256681     
   6.34860428073999        7.32378172799418        4.27850673512504     
   4.26133872364135        7.60341562938014        2.12074502044227     
   3.58844306268308        5.81776006710437        4.13541425843093     
   1.89232823988431       0.119944359856732        3.69199360072749     
   7.72037215567941        4.39841017444478        5.99558818548874     
   7.69358571391058        1.87971500439031        7.38397429049773     
   5.99954900055333        4.20283709797854       0.252781988451370     
   4.00352617772694        3.36604545871573        5.90432453985232     
   4.28706134206802        1.80173912255992       0.302128670158043     
   1.84179806708100        3.59280502716492        7.60235730239692     
  0.427235798317514        7.50591689621404        5.77956245005539     
  0.225696694905197        5.83887240518512       0.471375718100165     
   6.06234133838959        7.50493302295957        7.66796549908447     
   3.75190158973470       7.579835187323392E-002   5.99281109762554     
   3.62786349807250        5.90484713188857        7.67279539251578     
   1.79876649180516       0.103368211581906       0.649015804045602     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.494298982048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.950955897703602      -0.281763539222011       0.227491483201316     
  0.721006201754476       0.328778143648159       0.728622720518408     
 -0.624519272063557       0.546676040311920      -0.169667536244734     
 -7.575237434810157E-002 -0.840262777514275      -0.200069950592499     
  0.778206039892152        1.17825340970482      -0.936072961458214     
  3.204905592371132E-002 -0.129826392545808       0.895538739518211     
  0.154339584448315       0.191820220044447       0.110466489994879     
 -0.188934694700437      -0.452897888447494       0.667598855775367     
 -0.373581887004865      -0.910690650525597      -2.073390894284503E-002
   1.19443236805802       -1.01119953264408       0.419459758026684     
 -0.555329052616884       0.421754800870891      -0.299742315294701     
 -1.879811991300069E-002  0.672128012893524       -1.16371270214937     
  0.654314611386535      -0.231198769181054       -1.32396308921906     
  0.178641362006136      -0.292301741658250       0.960764070103165     
  7.389658846443235E-002 -0.814249235977231      -2.447440869181128E-002
 -0.328101214553634       -1.56460886416988       0.418773113142239     
  0.617060482333618       0.806094890998422      -0.206624733237528     
  0.506477534337049       0.255905082110002       0.303059256724131     
  1.488888111485191E-002  7.560132519897765E-002  0.777040712762364     
 -0.672738755653102      -0.125357646238591      -0.635051350611474     
  0.381209885824661        1.75517326967702       0.901578504115138     
 -0.120808235547458       0.860254438117594       -1.27074454653651     
  0.224401632552962      -0.230808763313814      -0.913011066464973     
  0.135515384519033       0.307396919375291      -4.579070283061607E-002
  -1.59844739384523      -0.158409798210748       0.761186302450328     
  0.414940531678776       -1.32523831772530      -0.940238769566421     
 -0.139965616660352       9.090612627691885E-002   1.08305483953997     
 -0.940910924171876      -7.246654284110279E-002  1.227881388802276E-004
 -1.381867115422785E-002  0.166473567371218      -1.172509288725980E-002
  0.241048484626707       4.921172426536075E-002  0.711784600603822     
 -0.475132347317965      -5.358799429639631E-002  0.160188148949102     
  0.780455976728073        1.04210907596187      -0.367853523488915     
 -7.932520710261268E-002  0.603425694025834       0.154584864469699     
 -0.547401116214347      -0.228003289641504       0.292077827948729     
  0.433409978313723      -0.379471325259960        1.11501974279116     
 -0.271149637059515       5.679985908552496E-003  9.708791432767967E-002
  0.397650595683691       0.132877426651135      -0.272259729983900     
 -2.614554115122609E-002  0.162386576457334      -0.247872796641015     
 -7.751678748463549E-004 -0.209060873680711      -0.379018196812335     
  5.868694416654206E-002 -0.344375032360232       -1.34932440196102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.8326584911842        14.5643678049495        18.2775315211963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.8464615532921        8.84588277071215      -0.806737312943396     
**************************************************
     Configuration num.    885
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.977400633995911E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11615012135855      -0.184634131122030       0.169710751946810     
  5.122470873861259E-002   7.97746910805771       9.561012299519067E-002
 -3.705016717687490E-002 -4.235537504659607E-002   7.88236772814017     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06710250994085        1.73363774025917        2.09122674913841     
   1.94581808929030        1.94969892136166        2.14312149214607     
   6.28016229968471        5.66778249036565        2.14600077822417     
   5.73826140504883        1.50819053294028        6.07678688920515     
   2.20660678968992        5.92456131693153        2.16825346799704     
   1.58155474337634        1.47515021810068        6.10474927125230     
   5.69314640756965        5.56349263448736        6.08867596696971     
   1.75901265233638        5.43604822839348        6.14944347517195     
   8.02893884018644        3.69215199093945        4.07758436387684     
   3.95387861660565        3.73944592822230        4.13954849162848     
   7.83461439747627        7.48963755053983        4.32809748292852     
   3.96561169298341        7.75704403363841        4.16130793998272     
   7.95520139930994        3.44678247669136        8.07796034537293     
   3.94239371286857        3.50648855899981       0.254252177628367     
   8.02925479013368        7.49570817454171       0.319049090356683     
   3.91872686947310        7.62865187871779       0.211144192313406     
  6.622177428647563E-002   3.31110553894982        2.01094919703330     
   7.82820314052890        1.37097542208822        4.56783660438205     
   5.88907805507159        4.04502752562896        3.84313375692269     
   3.45489053771004        3.83274503797604        2.09354796441744     
   4.35773775122837        2.01378869448523        3.77254737240423     
   1.99448270400206        3.50526645803581        4.47225050837993     
   7.60103628819877        7.71530793708188        2.31712576615698     
  5.524268467970176E-002   5.73350317558954        3.72413421137105     
   5.78112250023701        7.50269931038988        4.58760407185210     
   4.18627357604206        7.24242523696795        2.18965438371019     
   3.64199962434659        5.65993566619550        4.36798542739195     
   2.00419749062977       4.700629211794427E-002   3.57601710046419     
   7.69088923630044        3.77751397948738        6.14946217421670     
   7.58493634551844        1.46108714642956        7.84808011924354     
   6.05361457771342        3.82649767415288       0.625132002748698     
   4.37162234158085        3.37550982042680        6.14336468304153     
   4.20915634309359        1.64870283290570       0.533285397208728     
   1.90711129408504        3.35119131719899        7.64460103796677     
  0.261615605538278        7.30317192514145        6.00044816169029     
  0.338482103873562        5.63799817504259       0.321957993748398     
   5.64757265419615        7.22020337389178        7.80878242806664     
   3.70674564883094      -5.195696326908972E-002   6.01491387829099     
   3.55740845696271        5.56878500806263        7.81106094138937     
   1.93629230029055      -2.682014600677759E-002  0.460493805745758     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.271758382987     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.156933379300944E-002 -0.142342743449994       0.603597991618421     
  0.489785012195881       -1.29334526956140       0.260246302689804     
 -0.906427169276357       0.125059694230127       0.125355569734702     
  0.597466637017000      -1.968829352360347E-002 -9.454903201695274E-002
 -0.659109337481863       0.195036740857914       6.157766187174209E-002
  0.394550964404559       0.366260565162671       -1.03833478542649     
 -0.147800412307510      -0.665210194327112       0.147574576481893     
  0.469624816483066      -0.247864360533211      -0.377563621885548     
 -0.474595994592124       -1.98794550886900        1.69110684373834     
 -0.351737923616635       0.849783976047637      -0.179649806239317     
   1.55824148267393      -0.223048673213136      -0.958006661257206     
  -1.28147160104357      -0.289811190117173      -0.796918229111925     
  0.151085668235252       0.546418106618585       1.570915185779360E-002
  6.886602572113744E-002   2.13155539589086       -1.11045951827409     
  7.390312893545406E-002 -0.362321464814170       1.381093810544022E-002
 -0.934250313682589       6.277365566264495E-002  0.428071735923710     
 -0.142019497558110       6.033160465627339E-002 -0.927264035306395     
 -0.367469505050624        1.11802263347079       4.185841193872803E-002
  0.358031719800956       0.180805160354055      -3.454506782141715E-003
  3.688826181410949E-002  0.463659657725646       0.407696107684568     
 -9.305131708521051E-002  -2.79768281791437       7.645116610247832E-002
 -0.403981207787233      -0.475371692107316      -0.247535937924052     
 -0.405012390096149       0.234809802804708      -0.112960710667904     
  0.266733971614559        1.76922108335511      -0.293203921186625     
  0.867757275760811      -0.346116142810668      -0.122471453643615     
  0.875776990472835       0.155091620210915       4.745215763313393E-002
  2.823851704492931E-003 -0.608031909085425       0.600066600927573     
  0.481215458231190       2.309808278471082E-002  0.726434166678962     
 -0.143188948797674       0.243783365774377        1.02935912355710     
  0.219551158688220       5.177429368957349E-002 -0.412337498825654     
 -0.152078013852150      -6.028997102361517E-002 -0.314747207433238     
 -8.845063631410632E-002  0.479976160741029       0.219412830518003     
  0.169813968665522      -6.537984391334258E-002 -0.230207547919655     
  -1.13144847443275      -0.693967413902274       1.714938772296702E-002
 -0.320083193576067       0.393360077657669       0.515101893452358     
 -0.720012958962308       0.229206698501526       0.560050364425341     
   2.42893721302055       7.585802484871225E-004 -8.746560352418291E-002
  -1.19421892519231       0.895473044497880       0.299460160581581     
  8.626696502258645E-002 -0.714747027820458      -0.150635032608431     
  0.328448658379457       0.417726068362175      -0.428333454418081     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.31260739059382        10.9880202152330       -14.4747639537835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   27.1918714685186       -2.83216966641634       -13.7609256710107     
**************************************************
     Configuration num.    886
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.977400633995911E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96848456251805      -0.180414508283712       0.177255163737762     
  5.260898426887745E-002   8.09515902661266      -3.770388253639638E-002
 -3.709604579672125E-002 -4.240782301910313E-002   7.89212833598463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87020198349084        1.66240347696603        2.04821825695212     
   2.04641367845638        1.91044129224519        2.12637504665621     
   6.06749892305824        5.72538545682661        2.04098481490064     
   5.68810207427650        1.37880239134687        6.11503288415185     
   2.00580459064052        6.11773255140312        2.10131506477172     
   1.50892627028959        1.49581407162461        6.01797090002944     
   5.71930454392647        5.54136094636120        5.91229788156485     
   1.71009569489989        5.38787307699356        6.01789333883290     
   7.77018775072647        3.54585001866749        4.19276907200920     
   3.80433796900301        3.66557279469961        4.11294759081983     
   7.96399650977818        7.69714224773069        3.96605423383848     
   3.92146369374755        7.70059797004595        4.05746078767058     
   7.88315418619240        3.64543389494428       0.379943757341846     
   3.86083851552254        3.79236289248238        7.95917677555851     
   7.87242433913554        7.71214364884346       0.151293171643325     
   3.93655404403442        7.80384352972779        7.93934701458422     
  6.742742045846589E-002   3.27285779714917        2.09818224678338     
   7.39722652287062        1.56950318778342        4.45989688754655     
   5.74263972012306        3.93808987927683        3.91101898153946     
   3.55124434834986        4.15522298809713        2.11523166071605     
   4.22053940089673        1.61192995196406        3.73350327505456     
   1.95850873619583        3.20646706560790        4.42053382070105     
   7.63322710130891      -0.159844913406314        2.08855335889093     
  0.302964063933175        5.51677839007913        3.79269152613463     
   6.04096216125264        7.38282642368234        4.21097259225613     
   4.23639276938793        7.42122320063559        1.87635094677884     
   3.47393809687555        5.92449015922330        4.39303845372101     
   1.82338094984106       0.130276931919811        3.60614776807982     
   7.58718180955950        4.08699943619850        6.26653729730871     
   7.36537912212045        1.55072389952660        7.77118648100912     
   5.93901653211347        4.02310453614724       0.511460651720662     
   4.23972000506313        3.52126652047551        5.91107746953409     
   4.23683967402444        1.93336647988115       0.383396259394675     
   1.89226890452432        3.34273031532952        7.64685795292451     
  0.453081837076022        7.48070729261605        5.89652611069835     
  0.243974005443089        5.82675918702743       0.583266879296294     
   5.69833288171967        7.27465411910104        7.55826276028671     
   3.74254636313969       1.923417836781000E-002   6.12214711712421     
   3.56419257743097        5.74996225603839        7.66445701086695     
   1.89817195964146       0.112965546159020       0.463992792416815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.261712499523     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557066138737384       0.445834216344059       0.844185713328912     
  0.338015518345063       0.359349109806256       -1.00202776871376     
 -0.774260065586494       0.262806000043299       0.624548034070473     
 -0.491618137940741        1.08041956074374      -0.859828853737243     
  0.964137308940863      -0.527368186510708      -0.721719172339164     
   1.30556317440820       0.305059551859384       0.396569704893129     
 -0.209602452325555      -6.759017629901143E-003  0.222505820124800     
  0.537038718695881       0.632445844355007       0.196871971865342     
  4.964538798172773E-002 -0.832849610112117       0.205683360438901     
  0.958779192790527       0.236430854258520       -1.35431913958785     
  -1.06393682379356      -0.389014564145429        1.19796273391580     
  0.233435375337139        1.70961540566892      -0.304751068405486     
 -3.249498750748446E-003 -0.312542534133529       -1.17871226174514     
 -7.261245562438869E-002  4.186698144686064E-002  0.440906478196397     
  0.565865742716259      -0.976217297236868      -5.585939274443193E-002
  -1.87687933220807      -0.830749160573452       0.248178713495103     
 -9.381044530553531E-002  4.460479450869571E-002 -0.503655714168325     
  0.727469095545159       0.935022900468679       0.407282641746733     
  0.181521521792525       0.719165928475723      -0.869904692696467     
 -0.406518927575617      -0.333413725495094       0.532093197452084     
 -0.360588101794500      -0.880902759007625       1.075786013813791E-003
 -0.542153644358931       0.421073963034565      -0.132296327208928     
 -0.951983814215420       1.050730068723191E-002  0.526718099430446     
 -9.579827821849216E-002   1.07722986831772      -0.559776470824487     
 -6.525379425391915E-002 -0.513816762972595       0.290346100322667     
  0.192347842914024       0.178766242221138        1.43205652419572     
  0.125079358449966      -0.885047013531557      -0.217932383061053     
  3.501523785599308E-002 -0.656321829685092       0.550809333160274     
  0.165603418927512      -0.761139020493964      -0.226133397396936     
  0.607685839287614      -0.569222175114032      -8.283213267540730E-002
  0.166619767029830      -0.200474167984546      -5.333517625210698E-002
  9.466147737496226E-002  1.131221532500478E-002   1.66559890389478     
 -0.106256038562828      -0.857835666748306       0.112016246779669     
  -1.30041664483251       0.234962319362140       0.172249799963910     
 -0.863024940604892       0.294833659127506       7.757354310036167E-002
 -0.280759210683789       0.394659482514854      -0.757463288312992     
   2.01793287784892       0.553657041263087       0.427891571770366     
 -0.987410891398713       0.714170200511922       -1.13670013007428     
 -0.375490179748798       -1.24729066154081      -0.182254571737974     
   1.10057711767734       0.125288469552847      -0.360140824069976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.71303099415901       -11.4434242527089        1.81347380429832     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.1121441216133        18.2562554247159       -5.20207155199594     
**************************************************
     Configuration num.    887
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.977400633995911E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96575741490735       6.901380207381855E-002 -3.383955761765802E-002
  5.250976587858820E-002   8.07517859343425      -4.417610367955577E-002
 -3.741049115907866E-002 -4.276729376541703E-002   7.95902611714044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15343265913599        2.01583330924332        1.91409656526182     
   2.19429942003603        1.63775861665673        2.10455873962175     
   5.93037574362457        5.78008587560263        1.97808777697011     
   5.89610600988776        1.56476461165272        5.95494063930095     
   1.96588425149773        5.71725821427571        1.96379743987053     
   1.89345259486173        1.66728147845375        5.88506812650380     
   5.77240640119009        5.72949823815333        6.02184190479570     
   1.85641895833780        5.70277198364178        5.90651403309331     
  3.415215052259238E-002   3.67947223650100        4.08508550463824     
   3.95954885067905        3.74391203501612        4.07094936558560     
   7.90259213242256        7.74464871556744        3.94903296339427     
   3.91165350484304        7.62276060442816        3.97043113160671     
   7.98352084373049        3.76938078298785      -2.789190506245855E-002
   3.89363165051075        3.72967642586190      -2.088441590524354E-002
   7.93023162698236        7.87913405368286       8.534449036833193E-002
   3.99836869892752        7.81310816415154        7.89139926910510     
  0.411911912787928        3.31959610395998        1.97698819215752     
   7.63375443223635        1.80180495202193        4.37202111748170     
   5.94172856848858        4.09290774692697        3.64962507197365     
   3.59409416650137        4.01529391322913        2.07087736977743     
   4.33979233238368        1.78881357673791        3.47813848460054     
   2.00313406816245        3.47301215181492        4.44962032231846     
   7.75249600073482       0.151870571487137        2.11644392770396     
  0.309648564250894        5.57224656769417        3.74262240444677     
   5.99529963093714        7.39729499127760        4.27774232114032     
   4.21790447525977        7.14924816614274        1.94118940989545     
   3.82225236010345        5.71457336068377        4.58508836350328     
   2.03296241761514        7.97413455942491        3.64300278527989     
   7.68444521620208        4.03948910460746        6.04848673421129     
   7.57216408499951        1.77602390180964        7.56514557838845     
   5.93831706723231        3.85329469518628       0.300037074426437     
   4.41509641306002        3.29829169623228        6.02185938804647     
   4.31548240450046        1.62178898673908       0.516362936524287     
   2.08541340407878        3.55337736132445        7.55015222310368     
  0.227194157632123        7.50348800100872        5.77093950567785     
  0.119529004562852        5.61279903557215       0.140256957866927     
   6.00119217408512        7.52200899574166        7.58772042804883     
   3.75806127916826       0.211025566086187        5.93575696176267     
   3.76567804050737        5.89314479429768        7.75133955342835     
   1.73821677323094       3.093332087053741E-002  0.309553732208658     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.158692430450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.126845753157261      -3.491119591119233E-002  0.757873385768106     
  6.674130211211471E-002  0.732070325943468      -0.709714747939819     
  0.722616428604898      -0.563917316968705      -0.294272008268763     
  0.139060612947587      -0.216891225065353      -0.113718843243384     
  0.137072499689032       2.121687425299233E-002 -0.702865635665761     
 -0.937820713956167      -0.371422131472333        1.06766085013025     
   1.07461786286831      -0.848968143558419       0.282249973260968     
 -0.873970151301252      -0.568901152120719        1.01265329838660     
  -1.13452029094267      -0.315302133086568      -0.381080359156499     
   1.13269344736513      -0.710120509482196      -0.535100863167537     
  0.230915076949305       0.700048783018674      -0.855857140997131     
   1.93229348478354        1.18886300198383      -0.428209731934574     
 -9.023116644156778E-002 -0.544173667953740      -0.498813073872620     
   2.55866882806969      -3.346537924148503E-002  0.553547238611843     
 -0.460151819769913      -0.136215619682577       -1.19366956182486     
 -0.232423845131401      -0.468910713743181        1.05750457275774     
 -6.471933232900591E-002  0.206749727912920      -0.351539676351242     
  0.793833475107187       0.171424548515089      -0.598875363634826     
  0.221492893927244      -0.116300830182943      -1.490357428517624E-003
 -0.458052082140439       0.564922588474383      -0.649348712445640     
 -0.968791041756764       2.056042190701205E-002  0.890141848830652     
  0.354168432510858       9.395022464245223E-002 -0.375324838073747     
 -0.727826028633749      -0.661473419650768      -0.161868932103771     
  0.411072076219132       0.742539192524932      -0.294791378944743     
 -0.794505717448767       7.478106314920906E-002 -0.466236531446646     
  -1.24148207619833        1.00742703653791       0.855943789863400     
 -0.733164634374123      -0.950360610885180      -0.493374617313193     
 -0.283188232228541      -0.403930756227158       0.456346571966556     
 -3.831005760946937E-002  0.540860665157364      -0.354060749191202     
  0.791819197176010      -2.107494219514891E-002  0.647069850930021     
 -0.988612340293652       0.901856304513709       0.650571147348949     
 -0.815181017237304       0.794040896233854      -1.561642349024110E-002
  -1.19691141058551      -0.378236757935612      -0.643053657509818     
  -1.22186392751104      -0.243572444169033      -0.187256166062087     
  0.888054237071889      -0.332701017630126        1.52320536663408     
  0.716207906612419        1.07357403415555        1.17324457529571     
  0.455616225296662       0.194991428193382       0.427075586947175     
 -0.474578189727013      -0.343533478326539       0.451239425937382     
 -0.409226795042037      -0.507486917611296       -1.37961729982729     
   1.60513172549883      -0.257836077593352      -0.104583851478303     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.06427045613597       -25.9267543281212       -1.76121945301257     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.0351794438814        1.14422705152674        3.19838497750672     
**************************************************
     Configuration num.    888
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.981276802190638E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97035326754963       5.929350961255123E-002 -4.421908984324897E-002
  5.242525427361285E-002   8.06907825592960      -3.453118126526424E-002
 -3.741930349357211E-002 -4.277736793676454E-002   7.96090092814185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14885958897410        2.00561475630410        1.90706465030443     
   2.20563966820338        1.63689286735666        2.09905972567256     
   5.93579715587365        5.75869431285726        1.97466473607945     
   5.91000630906114        1.53844981737994        5.94381127556752     
   1.97172649389956        5.70528583514026        1.97110799034085     
   1.88377771016534        1.64856165734892        5.88920645762435     
   5.77227908413170        5.71936294067225        6.02366670244500     
   1.84889831587922        5.70238837789686        5.91238916298265     
  1.552665866127709E-002   3.68005399337570        4.08856372228325     
   3.97467884922398        3.73354180390349        4.06420326472871     
   7.90229445171776        7.71209479067449        3.96086056746416     
   3.93128914636830        7.59518722301875        3.98098548266610     
   7.97631646065189        3.78191622816305      -5.525155057249408E-002
   3.88880383433212        3.73060559040051      -1.649184808478483E-002
   7.95677808743873        7.88215002912927       8.935478628599186E-002
   4.01428825925832        7.82309757836435        7.89255406278758     
  0.442422044861502        3.30496609295616        1.99570532977035     
   7.66236626565973        1.78294375468157        4.37293866073762     
   5.95312099675055        4.11807664482552        3.65302006099965     
   3.56362684645918        3.98422463370745        2.04825557868419     
   4.33439513942843        1.77387253749294        3.47590878175211     
   1.98987450117461        3.50054660636999        4.45517957057611     
   7.79199486028778       0.141517780497541        2.09774638650682     
  0.332432953519200        5.58778402885163        3.71814193655519     
   5.98673024167644        7.35655287675431        4.25278911777612     
   4.24471487393284        7.11004522150588        1.94020770423987     
   3.80291392382856        5.70318875457350        4.60280390993866     
   2.03405099254440        7.99210172697109        3.65898675534446     
   7.68508720299506        4.04235315376460        6.00900975183690     
   7.59603771729658        1.76453571014553        7.54542482873875     
   5.93556333391553        3.82541570643320       0.332256099799166     
   4.43569411178879        3.28924606054625        6.03051811358456     
   4.32382982464212        1.54984653583968       0.511963969419255     
   2.09858353669778        3.51541238334661        7.55153263559270     
  0.273550881150674        7.51552973854159        5.82107813840160     
  0.169810557789173        5.60293063117164       0.172609932348981     
   6.02874649998428        7.52506724272029        7.54242420063285     
   3.76364392775184       0.231182001683675        5.92807623849734     
   3.77875074479315        5.93812409448413        7.71831986309895     
   1.76848291972588       2.359787444862188E-002  0.288388913832090     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.239420651335     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.948206647689810E-002 -0.181869365161822       0.754797659762286     
 -5.376094601832243E-002  0.688243750470444      -0.659403197157515     
  0.943185218178358      -0.454881859576034      -0.336112477987085     
  1.857700458706061E-002 -7.173841252343653E-002 -7.528414409951287E-002
  0.108565954231658       8.170453514469135E-002 -0.691614431693417     
 -0.836843151192402      -0.216620471727461       0.881511967214639     
  0.811510469707692      -0.893522757972407       0.227877097401874     
 -0.625058130111540      -0.637180909429747        1.02676188210554     
 -0.614407825747070      -0.224645832689364      -0.496212154071459     
  0.660617584809270      -0.653648990074151      -0.266045354876904     
  0.563242153844653       0.845944448160621      -0.841730064368383     
   1.47669959932772        1.38917950622622      -0.523315232465181     
  0.149998558361541       -1.07297621220494      -0.185238872926822     
   2.65751637154833      -0.149285747204397       0.385126371376923     
 -0.383102475821044      -0.218897497810300       -1.30657253961149     
 -0.306437046123549       -1.12265954556875       0.815485997102339     
 -0.345155041337858       0.299244405082522      -0.291471459413647     
  0.542365479573357       0.240184558138750      -0.641049447154856     
  0.123660369112837      -0.363376720504636      -3.032863869528807E-002
 -0.196672686635675       0.507180373365808      -0.641030085021897     
 -0.716654936453117       2.713437892084371E-002  0.795711294794483     
  0.496896934736455      -6.092492151534461E-002 -0.331111280508184     
 -0.902107816637236      -0.613145853324509      -6.408802886530922E-002
  0.149649164829223       0.557007974848859      -5.775038277628138E-002
 -0.551870655352222       0.160967427367677      -0.271078525663642     
  -1.41827392177176        1.15884546225338       0.915512188994824     
 -0.527741879511198      -0.872372329887088      -0.599905494088158     
  2.202898862230563E-002 -0.594643153454855       0.533138431975485     
 -0.107869067389538       0.655788623358478      -0.217725704979202     
  0.713862414450603       0.317490219479426       0.662880605401686     
 -0.940874529003230       0.996756279511831       0.505024081057847     
 -0.766217597590133       0.814122610847629       9.340222177424180E-002
 -0.928543931652052       0.570292059969766      -0.364016741480967     
  -1.35997271246308      -0.128063887466377      -0.214089648424833     
  0.525347064179733      -0.327772459560873       0.908275438833332     
  0.478797667325184        1.02519741307095       0.955137231381251     
  0.442049764867141       0.178590496294905       0.612430440875324     
 -0.346058613231364      -0.428319837754720       0.396869592518099     
 -0.414941804533441       -1.04489360247152       -1.34707310316558     
   1.41182766961961      -0.185407149957032      -1.699850309722998E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.21533764534983       -16.6455640898070       -3.91544429134681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.8174172113142       0.483564033382428        4.22933333859843     
**************************************************
     Configuration num.    889
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.981276802190638E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97581301892741       4.837536343200020E-002 -5.447477708310972E-002
  5.234262126788285E-002   8.06241637996787      -2.606847688702198E-002
 -3.742209024736523E-002 -4.278055372538046E-002   7.96149380584621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14439211146940        1.99584838325400        1.90074561943196     
   2.21623839348670        1.63648859132774        2.09305360089719     
   5.94348015810277        5.73466599372105        1.96999997236471     
   5.92532043425528        1.51191814682040        5.93093449564678     
   1.97749239481316        5.69261932205017        1.97640929706923     
   1.87354200147364        1.63003092543519        5.89537140696891     
   5.77353776059423        5.70574771898880        6.02296331325616     
   1.83975257654133        5.70066747533649        5.91789546676683     
   7.97107813370763        3.72944683252977        4.03242287518685     
   3.99232348248571        3.71887586628198        4.05570093696471     
   7.90450411207492        7.68276957733145        3.96848640666562     
   3.95678171916382        7.57471077383761        3.98511586347246     
   7.93593031727081        3.74613776590693        7.88024977344458     
   3.89723414806285        3.73060269858868      -1.219248561684266E-002
   7.98313604543661        7.88034188213124       8.662400724955992E-002
   4.02977306677313        7.82800239521193        7.89509166930413     
  0.470290243471967        3.29353901644420        2.00994887425552     
   7.69881444897257        1.76915134961730        4.36749701053996     
   5.96716649266829        4.13556158851303        3.65467806377811     
   3.53507953572307        3.96042416595498        2.01963192888002     
   4.32176560876809        1.75752140666439        3.48545337526864     
   1.98437598578462        3.52643411457217        4.45138614498042     
   7.81825076280327       0.123901228760976        2.08149100488588     
  0.355645930419396        5.60662913833186        3.69106577173062     
   5.96297252445807        7.32085359593829        4.21998569606142     
   4.25077488521049        7.08267179767248        1.95018521368039     
   3.77743246485993        5.68374412646181        4.61177626884290     
   2.03856612209024        8.00013171793973        3.67975367965267     
   7.68496392484441        4.05369643710064        5.96451407678209     
   7.63007536203980        1.75592221536749        7.53133092944175     
   5.91561086052125        3.81111641860359       0.368901658196796     
   4.44467031911304        3.29197034291456        6.03738928091981     
   4.31919577158300        1.48962806721766       0.503796424120474     
   2.09157241368267        3.47469636521977        7.54692053936469     
  0.329562183656794        7.52349638105317        5.88018423869901     
  0.227578969190492        5.61160581310939       0.217326035852961     
   6.06136111741761        7.53021486893174        7.50228119608286     
   3.76569114553278       0.243805075134714        5.92237545018940     
   3.78384200220016        5.96037841994407        7.66629325113264     
   1.81841964008063       1.286232138112496E-002  0.266839480881847     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.424769955527     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.176371648858294      -0.399376041638628       0.770505958495182     
 -0.193499260472555       0.558827824363892      -0.594772962247163     
   1.02016807436743      -0.147491223400011      -0.312238493351383     
 -0.127242197336310       0.119720535300937      -5.504508212822730E-002
  0.128236035902625       0.218917643444364      -0.622867830124032     
 -0.693566035543505      -7.805362189301221E-002  0.699864218408754     
  0.452846664028534      -0.862816273995414       9.573095048389149E-002
 -0.313320716138390      -0.727096446558873        1.01520631396494     
  6.777609867018645E-002 -0.102997136751575      -0.589222802499440     
  0.148905561122326      -0.503072716208213      -2.714114183685759E-002
  0.847803969328640       0.913606699822758      -0.730687106700724     
  0.872497056105533        1.46385195738956      -0.519031516954446     
  0.400034258266157       -1.27736770347540       6.507111247409703E-002
   1.96902684133726      -0.230579048935139       0.100212817244309     
  1.299411036870647E-002 -0.332935972195830       -1.33229274411929     
 -0.570296006035451       -2.17082844543600       0.377758629312306     
 -0.695133340274490       0.374992880720065      -0.198149072122803     
  0.187229689259315       0.204665042054116      -0.611779228307974     
  7.762402792317286E-002 -0.583549433435487      -8.574648610545398E-002
  0.141387250442465       0.357848270057290      -0.596708660871443     
 -0.382036810643875       0.108198495062468       0.623558020056361     
  0.407870514013626      -0.246747320060702      -0.307587126891800     
  -1.02129863735859      -0.468865446784355      -0.112920563162343     
 -0.205102656994769       0.359873606857740       0.198858137580463     
 -0.202987274797570       0.237159968157490      -1.470788579545376E-002
  -1.35536161275285        1.10716682275156       0.840055015453862     
 -0.198336114224120      -0.734313216527704      -0.723054183498097     
  0.318846326275590      -0.682430658624732       0.528201412953929     
 -0.199368791393029       0.696094153705838       4.845394892146630E-002
  0.471337650291820       0.631712340113438       0.615605016940103     
 -0.622867543918039       0.991744108808161       0.286363120903695     
 -0.537346744179947       0.667345950096465       0.226561444228491     
 -0.457464443656873        1.81355155072231       9.286382546333299E-002
 -0.912192260363282       2.574743632274244E-002 -0.101206598773924     
  4.476091998839107E-002 -0.241474568529772       0.292888304606287     
  9.017080024671231E-002  0.699713317491132       0.629513370330057     
  0.294491953893589       0.140514610296618       0.755851870396147     
 -0.109173649387148      -0.487412770845625       0.251555515818192     
 -0.267276482612095       -1.33423439474550       -1.11428458972580     
  0.932013799873207      -8.581676482523544E-002  0.128664004599747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.19067424918797       -7.07966740271864       -6.37549942549691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.6567426985803      -0.249507562785305        4.74793567378344     
**************************************************
     Configuration num.    890
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.981276802190638E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14940608532721       1.319252923897305E-002  8.589930166450044E-002
  5.097211590089782E-002   7.93041947145591       8.443211742596383E-002
 -3.681319142889197E-002 -4.208446677675034E-002   7.83195149168781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17539451859122        1.72198215316534        2.04154945387985     
   2.08384807188117        1.78159554756258        2.02740643475821     
   6.50634726433869        5.57485025449885        1.97877847191465     
   5.92060033728402        1.35690578056659        5.91891413809618     
   2.26860777158351        5.90806640514049        1.99704150580211     
   1.90008703953068        1.43103137808977        5.77510798440589     
   6.09442382373705        5.30182532142982        5.89842002824526     
   1.98512842799192        5.11043582880170        5.93903439606132     
   8.10799043583196        3.47556312729256        4.02868219591273     
   4.05883184419067        3.56576689057291        3.97516937174709     
  7.196759729409891E-002   7.50763834124704        3.95092917081289     
   4.42562143390801        7.55691917526962        3.94139400474883     
  7.450878816401686E-002   3.61384237100613        7.86334912000170     
   4.11054756380144        3.59905915926421       0.140460629929785     
  0.109283443769484        7.60841585377583       9.564559269415454E-002
   4.33350584991088        7.45497859728393       0.186895154247724     
  0.244594591037539        3.20816057685056        1.93207199238944     
   7.87524369371287        1.57923401330227        4.64900494067798     
   6.17113444017121        3.96108322903799        3.81837207580659     
   3.89183503720764        3.84946497586747        2.17980186466637     
   4.48606113702826        1.51989280827992        3.74038356309220     
   2.06717223408287        3.33828630550023        4.21594000915898     
   7.90729468580267        7.92992675992806        2.16152865465312     
  0.525164508002220        5.66302097976341        3.57168043798661     
   6.40311071547369        7.25943835742443        4.32086258095889     
   4.87526743018922        7.26460505806855        2.12426233178397     
   3.81233910946161        5.64135561827653        4.41225916747445     
   2.19354463915743        7.85817545320169        3.45627182105547     
   7.97859428798582        3.93492950461533        6.08066836078157     
   8.00688241335791        1.65511401037572        7.64559355427960     
   6.11830377535499        3.75689605665942       0.379591922367243     
   4.29742788919620        3.43253531431555        5.88483976032213     
   4.69066851308122        1.57457125995835       0.316481147882799     
   2.22338167795129        3.22300621042961        7.60669127528860     
  0.611901383665089        7.10932688569768        5.84308931313801     
  0.458622743483602        5.57665217284317       0.411891097041256     
   6.39023700801892        7.06289903598281        7.55795835348476     
   3.82347393909160        7.86819488630732        6.08607749867497     
   3.90361826588589        5.55338403591758        7.69553547638220     
   2.10445159500598        7.82260691789930       0.629714427617927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.868647413256     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.703868825824066       0.320065786715437      -0.517644587688021     
  0.331782526027699      -0.159379785345001      -0.976185501212629     
  0.152869899567718      -1.156961250717325E-002  0.293248316733003     
  8.925448111531858E-002  0.562401641673377        1.17382366273518     
  0.296278940740496      -0.590615881710619       0.727120603980616     
  6.771532888797997E-002 -0.853505623642297        1.09587190308171     
 -0.983466027187126       0.405079328600236       0.419258081522681     
  0.897179590372376        1.96979192275814      -0.272298361519313     
  0.842034824001887        1.06961554458113       0.121695998935302     
  0.781437845070117       0.952122038293782        1.10535169781319     
   2.03199328201662       2.534171948996047E-002  0.814003551292140     
  -2.60251575418990       -1.49357341280175        1.76258521133881     
 -0.343007091526092       -1.54498328785841       0.573702742045645     
   1.34341675074632      -0.364875605659738      -0.292780432438192     
   1.09934852256491      -0.437298713735112      -0.721707178686701     
 -0.489398977915957        1.25692664449933      -0.919342708076455     
 -0.465910705677801       0.174487495115675      -6.973618538216825E-002
  0.467812531854768       -1.18237010092237       -1.30793780750282     
 -0.458130902484357      -0.383715262416300      -0.361459307249858     
 -0.549253983416523      -0.165194941296450       -1.30250659064306     
  9.468546082367768E-002  0.850854935893063       0.138083533470457     
 -9.282119152776368E-002 -0.881335983168156      -2.406505691421488E-002
 -0.421581739606165      -5.076368250882574E-002  0.835217557642872     
  -1.12268422331821      -0.351650477894613       2.105222877717540E-002
 -0.772828038615784      -0.332400305376631       0.687443482006978     
 -0.583985546511834      -0.199589474695860       -1.26228383019853     
  0.697262646130386       0.133837227779030      -0.820611945866435     
 -0.570060779514785       0.340624548990331        1.02523490177728     
  0.272013037971583       0.262061094007721      -0.104635514246507     
 -0.226392380162958      -0.319244632073675      -0.467487430633215     
 -0.149304737503354       0.813212407036843      -3.072184525126779E-002
  0.670244069161033      -0.676003394415036       8.849240561365322E-003
 -0.796760808008786      -0.940840538273124      -0.208648290686507     
 -0.565405422674713      -0.113908915237540       0.139022827224544     
 -7.457153868372429E-002  0.784298644111376      -0.439575097068830     
 -0.206988909416006      -0.463142525385997       8.332315393430309E-002
 -0.274936288168126       0.708179893611927       0.113097148359281     
   1.00147757275685       0.357568790077101      -0.404378498526661     
 -0.115740066764289       0.227147868183711       0.266803938523920     
  1.198023061961056E-002  0.329575552149024      -0.879369132241202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1546898785084        4.79165915611329        29.4468720565471     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.89204042803591       -4.41057853151233       -14.0042312817454     
**************************************************
     Configuration num.    891
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.981276802190638E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14633148884646       1.024833361880724E-002  8.662096504583196E-002
  5.101139100208119E-002   7.93674242218503       8.479203396470268E-002
 -3.683124235082213E-002 -4.210510240747840E-002   7.83579179836735     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18036732325181        1.71582750356357        2.04402611496459     
   2.07215580982794        1.77392548320175        2.03028943516685     
   6.50824009809680        5.56211804116718        1.97742064192189     
   5.91169608399986        1.36280245533718        5.91983139637030     
   2.26003806740445        5.90186636877282        1.99600222183811     
   1.90758054953499        1.41805064951046        5.78322738638446     
   6.09782996079444        5.31441181352317        5.89898581721278     
   1.99241167013575        5.11214963721241        5.92961435943332     
   8.08700723151308        3.48032005389316        4.00249039212076     
   4.06875503905732        3.58266182545541        3.98275257300877     
  7.718411118365594E-002   7.52559044298670        3.95872761154374     
   4.42703352822612        7.54204869290441        3.94544449627408     
  0.101448871644523        3.62759901047645        7.87122493577510     
   4.10681359753862        3.59645547451823       0.113209035817558     
  0.117701292886389        7.61168438596783       9.189672082795265E-002
   4.33471896087000        7.47515947153056       0.197301478772145     
  0.216199165823284        3.21033338784544        1.92551847248731     
   7.89740188235832        1.57529221629553        4.61817693769409     
   6.19158150971295        3.97344943184334        3.82539715790585     
   3.87518097172300        3.88352971014619        2.13792220628836     
   4.46199880434960        1.53006912278865        3.71392846085564     
   2.03707952875212        3.31177492365643        4.22023914542265     
   7.85233998116948       2.814434457578762E-002   2.07228461657823     
  0.502139940499523        5.63854541318841        3.57937674606406     
   6.40239837253714        7.23156999570472        4.32775495854105     
   4.84262302654712        7.28635519195256        2.12458569373936     
   3.82299553473803        5.64462467015771        4.44343423190474     
   2.20478667785860        7.89073041865635        3.44413582468237     
   7.96578329828554        3.97606928762438        6.06848146791006     
   8.06738824695384        1.64393528922208        7.67231122590804     
   6.10402155835731        3.80798882137556       0.403608182635812     
   4.29395282576525        3.42979475040191        5.89505367975188     
   4.72473253756626        1.56230827134269       0.350603144189737     
   2.24589814615184        3.16907112205580        7.62491689807096     
  0.583823138745847        7.11531649787110        5.84952943806405     
  0.447561153217195        5.56459026141813       0.419692147613343     
   6.39038906773189        7.07834885023589        7.55521493015598     
   3.85644819725755        7.89606718235532        6.07618575628283     
   3.88941782715423        5.57162556455238        7.74140542265953     
   2.13616042954746        7.85496986335280       0.662422925695869     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.990823487497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.700252203085692       0.369969410572134      -0.355691551139819     
  0.398537106224652       0.108224994398993      -0.961248124095895     
 -6.638532903686813E-002  0.286280565043502       0.262752644966153     
  0.255873867791622       0.406292293268183        1.06290730478392     
  0.418744284654446      -0.405564946221062       0.710152484665109     
 -4.578979065820424E-003 -0.720295879007628       0.970997983271617     
 -0.879102237445223       0.548970993179009       0.592994649097573     
  0.635387009065145        1.81955107960178      -0.237676296366764     
   1.28500304204068        1.06181009603206       0.499188528249775     
  0.425989901739650       0.680949712761150       0.228614702776382     
   1.82551625185342      -0.204438126804262       0.543706962769600     
  -2.51439515101937      -0.879143383051964        1.63799264535451     
 -0.602087010302192       -1.78078345984018       0.271108595994534     
   1.51784723671389      -0.244828475543772       0.206038653061019     
   1.03839821276029      -0.347823800395201      -0.604732865092008     
 -0.487989956204894        1.10417904704638      -0.836932203599158     
 -0.389827600196963       0.246977242731860       9.017116461442139E-002
  0.123100393247426       -1.07034736123032       -1.03111311966941     
 -0.669412420771066      -0.502655711257010      -0.372847732507226     
 -0.450648039771577      -0.253033313576218      -0.485584628592623     
  0.247666470641414       0.661919692817434       0.382952150709759     
 -5.752185657393803E-003 -0.584854424497197       2.117316153250349E-002
 -0.277065343046137      -0.341903781811971       0.972516285122156     
 -0.889640047338640      -4.395198977994522E-002 -4.740596272229283E-002
 -0.778844208492205      -4.825951422168186E-002  0.574792406468364     
 -0.297449335092012      -0.470128713663520       -1.12280327743965     
  0.582699505071985       4.629955427897355E-002 -0.877041122390483     
 -0.689513091320093      -0.206303695689267        1.35655994287377     
  0.454926512463773      -8.631499267332095E-002  4.813032376078650E-002
 -0.426434020539324      -1.508083640088321E-002 -0.705080165104125     
 -0.178251594889468       0.457921020214298      -0.323855399608194     
  0.674871277004868      -0.673480238100115       0.123640280181742     
 -0.906455084806005      -0.842057520914071      -0.744703248433213     
 -0.627183568787800       0.201906876531525      -0.101668839413665     
  0.212167939369255       0.689835094562806      -0.434960826683308     
  5.880240671162998E-003 -0.162870564317897       7.007339271440158E-002
 -0.347732759464728       0.708203489276768       0.157528188802531     
  0.952828557797905       0.287033720881800      -0.308772151242300     
 -0.215073729298429       0.305790434585854      -2.174483815404672E-002
 -5.240172687909338E-002 -7.919855254863686E-002  -1.17809109029348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4708646266857        5.38906320620013        25.2469699579931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.71557796649081       -4.28062697123771       -13.3797218005225     
**************************************************
     Configuration num.    892
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  1.981276802190638E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14421983002034       7.454639161336226E-003  8.439555917687158E-002
  5.104674704615844E-002   7.94154998369646       8.388817330796020E-002
 -3.684922460598238E-002 -4.212565953906088E-002   7.83961749629398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18709347124905        1.70985904531089        2.04383926366275     
   2.06195818332737        1.76694149835104        2.03083270051370     
   6.51055532384081        5.54947705641777        1.97237211721546     
   5.90401479018968        1.36871158900380        5.91917254738145     
   2.25383177187095        5.89342426548926        1.99447797965548     
   1.91631153827077        1.40224699681529        5.79146208291332     
   6.10040234497156        5.32755312287860        5.89827486617690     
   2.00119683456035        5.11637202571244        5.91778792111128     
   8.07217355071751        3.48922360240910        3.97409468838417     
   4.08237881857196        3.60129834228249        3.98907839012040     
  8.864091208209653E-002   7.54461769755116        3.96773698879491     
   4.41825101217867        7.52375283033404        3.95208012418345     
  0.123812074350672        3.63513193590752        7.87874300373194     
   4.10988246967251        3.59252744248820       8.634134866670917E-002
  0.129153682014446        7.61130997540173       8.306086870422130E-002
   4.33636114488136        7.50005572142720       0.199694978906147     
  0.180481850626005        3.21741284472643        1.92868014857202     
   7.92160962307653        1.56637398219902        4.57022485662307     
   6.21425201367533        3.97603099437629        3.82340055945722     
   3.84922603890792        3.91470927468122        2.08784221903105     
   4.44594375970984        1.55116592724027        3.68699131278433     
   1.99334197326926        3.27741682816190        4.22516243991839     
   7.84573718229836       5.202027134070401E-002   2.06807788801329     
  0.465956715179248        5.60360463031210        3.58524695825425     
   6.38420378605174        7.20041482193074        4.33783324449927     
   4.80573702167124        7.30410410536539        2.10202986240123     
   3.84138368856848        5.64544415993994        4.46001940742500     
   2.21052904804763        7.91529457031656        3.44660329294215     
   7.95936274417290        4.01316317886816        6.04916466235710     
 -2.016190730246246E-002   1.62121837232141        7.60106861254976     
   6.08739921975492        3.86626477263304       0.421801626942338     
   4.30187712090360        3.41974652510977        5.90580190655849     
   4.74573338099217        1.53981996672836       0.373980957705756     
   2.25830183382562        3.11757567118908        7.64267195362855     
  0.554658990562250        7.13231449058053        5.86232148007158     
  0.436846436715331        5.55181457475237       0.425721174330665     
   6.38410375043520        7.10206438711235        7.55039350775597     
   3.85376001037422      -1.271816711630861E-002   5.97362696534843     
   3.87166952541571        5.59134057749561        7.78473345534840     
   2.17015546459731        7.88768822528956       0.675994357827179     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.095013096994     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.557074806842889       0.353145242776267      -0.206833662868824     
  0.479520884845529       0.367624889104051      -0.893325255708436     
 -0.306905436673478       0.692553481732923       0.282028221048733     
  0.385100348157057       0.259322530199658       0.901992785098287     
  0.562022849392306      -0.217106379309048       0.612234515165743     
 -3.350239176572166E-002 -0.546233924928380       0.859696780744906     
 -0.801002767239678       0.680040097037653       0.753814509254886     
  0.397935505654147        1.61080432909115      -0.159230781304975     
   1.65367895775366        1.06217099100557       0.946584168360669     
  0.143648330979886       0.301956345793962      -0.482391098180156     
   1.28696359948624      -0.488710989843873       0.289715009761147     
  -2.19897764913261      -0.225068101453037        1.22269876500247     
 -0.740842410220177       -1.95965562378492      -4.549044782283816E-002
   1.39754067707333      -7.612247601322189E-002  0.664091626785718     
  0.861389136329708      -0.253573720662703      -0.447417391107429     
 -0.500053051550295       0.847546832189143      -0.745664096873617     
 -0.284055325110472       0.233807442173564       0.221388223663431     
 -0.195112197775709      -0.836534986954809      -0.733592298544817     
 -0.447108459759124      -0.649729385175394      -0.343497760992288     
 -0.369515506215118      -0.352171997243451       4.639885101178658E-002
  0.301964018505171       0.599989915840435       0.587343929509740     
 -0.222644644597961      -0.235224164797942       4.238365917797852E-002
 -5.141454489720201E-002 -0.639089760271027       0.980162402266785     
 -0.537129881294972       0.279280834089237      -9.628124279317120E-002
 -0.606664693390018       0.286770109669241       0.369990967854030     
 -7.062828518521327E-002 -0.676006380465591      -0.691481770801359     
  0.353608423356125      -0.275226389959299      -0.856133220062037     
 -0.673218263146641      -0.677648444552772        1.55525581162530     
  0.585401732319315      -0.428533440124522       0.111641614737282     
 -0.621981450846980       0.321036561445501      -0.813243154657481     
 -0.129106583684692      -4.349796892835051E-003 -0.636376984292643     
  0.619806248086024      -0.604782381686156       0.345044057729346     
 -0.911635175442508      -0.580437017917496       -1.15357656000914     
 -0.567721829724678       0.499972424540510      -0.343566286816636     
  0.506925533123522       0.518755925628373      -0.461625946194584     
  0.196639184754896       0.126481698337497       3.401173474667532E-002
 -0.290627912971643       0.655698495467576       0.192111357921771     
  0.765373845937948       0.143931805324516      -0.138565380667593     
 -0.320712146006173       0.397761791847516      -0.391421226039036     
 -0.166286971088423      -0.493573921913561       -1.35614990780639     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4904382761793        6.89215988884445        21.0445910898305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.46886953562151       -5.46449368653062       -13.5424040691651     
**************************************************
     Configuration num.    893
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000733231559742E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13427624343113      -4.677201368589567E-003  7.139384063084291E-002
  5.130133263830375E-002   7.96651323490401       6.397717817228597E-002
 -3.692070366716884E-002 -4.220737367628236E-002   7.85482455979904     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21249573020155        1.68984437396318        2.03489217013247     
   2.02931807355752        1.75041951352933        2.01243687379588     
   6.51349140530891        5.52769792271333        1.94921550028845     
   5.88172193794415        1.39457432851788        5.92449158928430     
   2.24096559697805        5.86480741672340        1.98111817241109     
   1.94955043785681        1.34100951116521        5.83073686467070     
   6.09137963342637        5.39269648955039        5.89278984716646     
   2.03755102930044        5.15443556032609        5.86263761599198     
   8.07627617967445        3.55700493487741        3.91004594335126     
   4.13948338817712        3.67510433516837        3.97305294644091     
  0.165540162608491        7.59533643144960        3.98780153311748     
   4.32478430055651        7.46847231200100        3.98099518300118     
  0.210137253820481        3.63569655645034       3.867089811834015E-002
   4.12910168932692        3.53892400399878        7.87377632546494     
  0.155532105563705        7.56867256371749        7.87437604572962     
   4.31609813690063        7.61873954064129       0.155591813924414     
  4.536384360082265E-002   3.26412662117879        1.96305294094896     
   7.94755821571482        1.50415279049900        4.33228341128661     
   6.24748734694587        3.91974836895760        3.73893580021411     
   3.70362513174596        3.98865588238752        1.97749208455652     
   4.44667039507222        1.69560253136464        3.64566791813391     
   1.83216307849364        3.14559005582431        4.22820848843065     
   7.84230565634351       3.796222511557390E-002   2.04677737444792     
  0.327079823368478        5.51184704294023        3.61650978303396     
   6.23551664880967        7.13915690180511        4.36757068831909     
   4.64555663028327        7.27703518251329        2.00599672623785     
   3.91055889185399        5.57757949104889        4.42286381414542     
   2.17264057861061        7.90787947327430        3.63091487073444     
   8.00478851203096        4.07739122568043        5.95408805962099     
  0.107382328588663        1.61819592480270        7.57945963591023     
   6.01233792268573        4.02762196806339       0.376299817882053     
   4.39779734022347        3.31948656345492        5.94170862758994     
   4.72764453487041        1.42075708312971       0.304635524759322     
   2.22656350046286        3.02369734261005        7.65848266595957     
  0.517627018026384        7.25742146946994        5.93307898972122     
  0.422416529210804        5.54782611867255       0.420036164707821     
   6.31154667587398        7.25032518388193        7.51592099833605     
   4.07689485090040       8.777937761587465E-002   5.86840044980143     
   3.75542945323967        5.69590246454399        7.84652991688361     
   2.27272342396665        7.92486473757252       0.543892181459217     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.136262204956     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.069370164289852E-002 -0.149716871920660       0.179325899582998     
  0.380486988290063       0.100773488393140      -0.222220603893106     
 -0.489938782515805        1.76403507303270       0.599985439231794     
   1.70736902797035       0.112926518568082      -7.411078105645340E-002
  0.702579925367254       0.283054521367391      -0.100164067863736     
 -0.129182358120642       0.147276680740297       0.318705741618557     
 -2.930088446515433E-002  0.462683769666895       0.818376092433427     
 -0.493515081110708       0.863957301304113       0.497113672083915     
   1.35459742830128      -0.235173404349209        2.11983518408565     
 -9.740495069123777E-002  -1.31190029161581       -1.00193453490554     
 -0.905924340052489      -0.981513846286383      -0.207444243301628     
 -0.629311354874342        1.34719174984506      -0.344451755394277     
 -0.544164654411661       -1.04780427291323      -0.954682772708567     
 -0.691637742806951       0.431993801759801        1.28460232749097     
 -0.250387029435150       0.121118015451397       0.120351451154549     
 -0.644687969133963       -1.60869335472345      -0.607753527747375     
  0.426344061305057      -0.323978775785039      -0.287336984131846     
 -0.657250676273727       4.407746087377215E-002  0.166254304531756     
 -0.697806185865848      -0.281013804023805       1.147411769407358E-002
  0.119352813226715      -0.911407524950497       0.785538248517807     
 -3.873837288289536E-002  0.432940747739917       0.181248006408938     
  0.856283197154829       0.797534869368718      -0.112887546512256     
  0.451596447405544      -0.912253834815015      -0.104474423045832     
  0.681745220712182        1.47028745484828      -0.269982143405847     
 -0.112710332652585       0.834146142703116      -0.482201475779408     
  0.257311988170426      -0.367343168812935       0.837624656182604     
 -0.571218420130705      -0.998230498122673      -0.221585383531673     
  0.785567093964352      -0.622076146854231       0.288440132771716     
  0.156129585530765      -0.668109881946733       0.388950960160282     
  -1.12544315189854       0.425791268327871      -0.324446363426914     
  0.307271669648542       -1.14009808316989      -0.959015096440783     
 -4.600649741777205E-002  0.351661166541992      -0.178213428244265     
 -0.192336673692018        1.73128456980262      -0.264981401606173     
  0.635250691454119        1.12250934030567      -0.470519113784322     
  0.885827227027323      -0.257246960379757      -0.217388883571837     
  0.292455508098093       5.722746239691357E-002 -6.656350648510152E-002
  0.125211731733395      -6.122301572219422E-002  0.349011872239173     
  -1.15090602061615      -0.788564108410743       0.508870395213291     
 -0.247299959708422      -1.683297251164697E-003  -1.49447789987390     
 -0.459981464193200      -0.235386739948610      -0.485734300578202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.10756421528811        20.2683913434063        4.64719722921443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.41035315771943       -5.30244133882785       -13.6107572636533     
**************************************************
     Configuration num.    894
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000733231559742E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13159724436434      -5.924859257832964E-003  6.669535867704550E-002
  5.140382317346176E-002   7.97404922898939       5.247181165106631E-002
 -3.694020568384592E-002 -4.222966818379439E-002   7.85897358471857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21928609629964        1.68543309660927        2.03239571297909     
   2.02501883922220        1.74889856471634        2.00415630527457     
   6.51025081259162        5.53074482090846        1.94026817523283     
   5.88059336070768        1.40461820211220        5.92340483590575     
   2.24033379251478        5.86070238986845        1.97208820935477     
   1.95790590692905        1.32492550648700        5.84184917796817     
   6.08810450348610        5.41535659196751        5.89016245042097     
   2.04437196354870        5.16878570036464        5.84572782538820     
   8.09480680784024        3.58075838365814        3.91054112470209     
   4.14976229491554        3.68660496770214        3.95515023337113     
  0.183644767318590        7.60325791287175        3.98497613254174     
   4.29526375439745        7.46582953289696        3.97947966734656     
  0.215174757043310        3.61088220610455       3.081380238608126E-002
   4.14819221693898        3.53871119915111        7.86799152007122     
  0.173186288442355        7.57001738571647        7.85509295679980     
   4.30634948574230        7.64285387653584       0.134124035068133     
  1.717355319176118E-002   3.27193039805204        1.95796332776901     
   7.92611211780836        1.49329075199845        4.26545623327248     
   6.23201002836641        3.89713220490774        3.69981245720376     
   3.65941983216977        3.98588507575486        1.98035377160384     
   4.45318010915634        1.74074542596072        3.64236125707412     
   1.81111178277385        3.12789505075168        4.22179481252398     
   7.85490878530187       6.717867836182378E-003   2.03162070106102     
  0.307643090940853        5.51427002758752        3.61696635583684     
   6.19544603798169        7.15492443240301        4.35886051196850     
   4.61304453687041        7.25015073874542        2.01180618372176     
   3.90887979439651        5.53986186014224        4.39117242716986     
   2.17099961886675        7.88092185508169        3.70418281075331     
   8.03053128842106        4.07118659967882        5.93093342059201     
  0.108944738032187        1.62701499598910        7.55428128088248     
   5.99468884984608        4.03557784466055       0.325685811484257     
   4.42166823965110        3.29910841853654        5.93741525294565     
   4.71244160919695        1.42462263158069       0.258457901001217     
   2.23086650891550        3.03696414955878        7.63411873250337     
  0.535870206855962        7.29029028790055        5.94867209470718     
  0.430172302636844        5.55389341896374       0.408042925896652     
   6.28512232006451        7.29196768970361        7.50414715308731     
   4.10743297998219       9.612463889369641E-002   5.83206786520316     
   3.71390433518593        5.72459502676004        7.81581965895789     
   2.29132335681030        7.91608547224576       0.473093179041099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.200164282032     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.743228777302642E-002 -0.275491913582940       0.245183808330566     
  0.336992532198431      -6.567646690725905E-003 -0.106273589003253     
 -0.396090193326977        1.69268142602160       0.540407338784873     
   2.03795837203558       0.158349222918834      -0.291647565946123     
  0.638850863857371       0.337413998845948      -0.242214205920864     
 -3.162354917089818E-002  0.363208002576704       0.225826973140965     
  0.101519840788696       0.333042048346865       0.698136159193789     
 -0.520647300965739       0.754900841469217       0.723767364362546     
  0.661559520968293      -0.700432047023525        1.87845422369704     
 -5.698306115425956E-002  -1.71328985971944      -0.849930575082137     
  -1.32135812175594       -1.00558167793505      -0.310358590722271     
 -0.373508335874811        1.37810049207313      -0.414099490575120     
 -0.416501405541031      -0.493552317737862       -1.10196987086224     
  -1.29803405417382       0.431246923074551        1.04179113953232     
 -0.497548685674647       0.165734918597237       0.334193831243581     
 -0.664929043188697       -2.05471943336626      -0.551281998018186     
  0.640901132353555      -0.405849208458115      -0.317332373633007     
 -0.545507660296711       0.200309607110427       0.296276746940952     
 -0.348991756095470      -5.208657118156632E-002  0.157285204168917     
  0.272244752962892      -0.959214751377302       0.557951569291761     
 -0.162721935713577       0.233693541234784      -8.659530387924601E-002
   1.10346239256310       0.800928969214099      -0.203793739928043     
  0.478062873061575      -0.765103267920423      -0.412324707594642     
  0.773666096010947        1.62132255054361      -0.274931975432639     
 -3.376950046285480E-002  0.636004560356229      -0.514075839726782     
  0.177148703844903      -0.168413926250842       0.903551816469742     
 -0.575332773362891      -0.597991505794389      -6.125538126526693E-002
   1.23598675666845      -0.376229055642491      -0.268063020672169     
 -0.155317667317210      -0.491790561110771       0.446092870286190     
  -1.09766020147911       0.218976511016478      -0.105129680330267     
  0.627686120459124      -0.910605088299762      -0.611994267772865     
 -0.185584132622605       0.649695725154062      -0.291799800352692     
 -0.108415161186675        1.95280256792008       0.229524378096015     
  0.662620588173928        1.00958301925156      -0.248098463219794     
  0.707277651795155      -0.407734637507599      -0.194099155281598     
  0.146389924236264      -0.161924949877832      -7.194387347008654E-002
  0.334851484543017      -0.337770054976265       0.313630718325360     
  -1.53311605543839      -0.955384225428424       0.441122664770067     
 -1.654051082640902E-002 -0.262733239529370       -1.43370510124738     
 -0.644958543921253       0.178805208305956      -7.965410478258343E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.46090003848418        21.3106564242611      -0.575456628928229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.19917956151372       -3.88958747649559       -13.4076457422602     
**************************************************
     Configuration num.    895
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000733231559742E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12867127872897      -5.744743330922988E-003  6.214571768850786E-002
  5.151053268451388E-002   7.98187317385272       4.046192219406895E-002
 -3.695824565890669E-002 -4.225029130017843E-002   7.86281156246816     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22613115826429        1.67989743108422        2.03092040721430     
   2.02124295168454        1.74782931846305        1.99563307221503     
   6.50658068396347        5.53812520460781        1.93054701074745     
   5.88148767957607        1.41635463930428        5.92062934771053     
   2.24145868599147        5.85762323969676        1.96048173957817     
   1.96599923578947        1.31133292752179        5.85308188642503     
   6.08389984028596        5.44063786002236        5.88816566202787     
   2.04965514709549        5.18561864168249        5.83003498042064     
   8.11717291045723        3.60328868892331        3.92025837185836     
   4.15791031228079        3.69122187158110        3.93366031723377     
  0.198284920345196        7.60708852814785        3.98112803083603     
   4.26285557560609        7.46983427426624        3.97362822947551     
  0.181414416268700        3.54240110617387        7.88010865207529     
   4.16144344558135        3.54010120174264        7.86634730537304     
  0.189410442473959        7.57211648822461        7.83782422669969     
   4.29298316476160        7.65957481705633       0.110091301909846     
   8.12799779300931        3.26806280811442        2.00549015200707     
   7.89796010938467        1.49235584902160        4.20148164541949     
   6.21102536682577        3.87829712293146        3.66432337225600     
   3.62143861985294        3.96858163360555        1.99245747859846     
   4.45847619083038        1.78884398978501        3.63887513418787     
   1.80740584536442        3.12283180100838        4.21253189006586     
   7.92945106719644        7.94755065118086        2.04899371965904     
  0.296480517724197        5.53784920308195        3.61242152638600     
   6.15889080553907        7.18340648136927        4.34040483763820     
   4.58401209474245        7.22008208650750        2.03457624117535     
   3.90313501624458        5.50435969026218        4.35404097337195     
   2.18807081323028        7.85012865668336        3.77004287444296     
   8.05146005381975        4.05957627309176        5.91538760769557     
  9.221054215037658E-002   1.63839810509292        7.52800193891158     
   5.98828591782170        4.02649091595977       0.265395640975777     
   4.44168564495678        3.28715062629257        5.93036883961519     
   4.69348569745982        1.45661747600228       0.214829888197720     
   2.24603602117368        3.06754670692869        7.60039890038139     
  0.564550650570800        7.32064921040611        5.96098804253322     
  0.438553183627004        5.55810364137298       0.392557793828773     
   6.25648105902412        7.32757971852552        7.49597512893196     
   4.11308287214163       9.104166991640499E-002   5.79706976135293     
   3.67346601742172        5.74930500311387        7.76385478121061     
   2.30588066034859        7.90960883001809       0.401799738967198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.394332058990     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.907551031004718E-003 -0.327861672135492       0.306029682674190     
  0.369596541891764       1.796864221732620E-002  1.945807406091270E-002
 -0.341657052757429        1.47608236250395       0.475008933879620     
   2.00871858470721       0.129446865629205      -0.465044728759469     
  0.636060037190537       0.315369502893699      -0.295838856866334     
  0.174547571505723       0.614350170973250       0.134272854291116     
  6.769075768830971E-002  0.209892803874589       0.489227507347404     
 -0.377924559798842       0.657894984288928       0.856635538700246     
 -3.430530097663807E-002  -1.02372919616636        1.36455880983507     
 -5.141195012083908E-002  -1.94332413647176      -0.622106367999619     
  -1.61936910081275      -0.920519148776254      -0.453093907284009     
 -0.115359968859872        1.24968409376706      -0.357311446451277     
 -0.341866071268549       0.100819575974078       -1.14831934261755     
  -1.69647349587215       0.362220679742424       0.674724005187496     
 -0.690084057528242       0.148041208300860       0.508099727359747     
 -0.529036426862757       -1.92381246363384      -0.455438238986541     
  0.811010854987993      -0.391032185269805      -0.232237148908161     
 -0.338695664757612       0.153968504763015       0.386458247074773     
  0.170415236000219       0.199014486522567       0.246839501616154     
  0.334940500211896      -0.871596517488300       0.164359159135637     
 -0.223703571610865      -0.187067862019712      -0.329601584240688     
   1.17813089692407       0.721238292325099      -0.256982313675668     
  0.463894031341704      -0.562073782467596      -0.704521911596783     
  0.771467253466864        1.52232430120543      -0.222859983406386     
  0.168313415438015       0.390685778417223      -0.429668985382029     
  6.682347398230741E-002 -1.681773843576799E-002  0.616304914249460     
 -0.561601216760131      -7.850184142776935E-002  0.139947799375121     
   1.30393489644133      -0.134802688427239      -0.743866456209614     
 -0.395749306223559      -0.295884609721398       0.493595606726092     
 -0.961658193922717      -2.652989971480081E-003  5.430175278530370E-002
  0.939664669994664      -0.503935144176943      -0.154230341800453     
 -0.268727372895183       0.876666938632484      -0.342983204654165     
 -0.149141568380774        1.51269064105919       0.600607744050837     
  0.433737165186772       0.794749072970024      -1.248688913209726E-002
  0.396307634648483      -0.528888186399556      -5.300107931630609E-002
 -6.247064092358269E-003 -0.384047690531803      -0.107796975116698     
  0.523367221311698      -0.533489216400319       0.289788807401771     
  -1.58227377107879      -0.881455302969995       0.467757896618531     
  0.268655026616881      -0.486511201404291       -1.18656070579999     
 -0.824756147949418       0.548586789853644       0.280434049997359     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.73269789169915        18.2418656740075       -5.60617363041303     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.87292620371098       -2.92042574159478       -12.1799445228886     
**************************************************
     Configuration num.    896
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000733231559742E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05415546181204      -1.752635436646058E-002 -1.729364022293123E-002
  5.267519958461764E-002   8.04150667472149      -0.126380169721487     
 -3.700927399626907E-002 -4.230862637749468E-002   7.87366776502348     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30591976892448        1.57375623294346        1.95240391587201     
   2.06258257664094        1.75211035380098        1.91130626682929     
   6.44317349169781        5.68919878057994        1.77193001268831     
   6.00415326532800        1.51725788352879        5.81201520652123     
   2.26744069921117        5.79259599428296        1.76815276239119     
   2.05258482693809        1.33615752489315        5.91740698420624     
   5.98590840811611        5.66837944015626        5.81516220552359     
   2.06452742328265        5.39747427187756        5.61821354963737     
  0.132165528218807        3.54510061847125        3.86949107495252     
   4.10919065795870        3.46975831950361        3.65475800819106     
  7.101287363953186E-002   7.57828772527933        3.73421961567590     
   4.11832445242834        7.61116440770931        3.72233004792404     
  5.480091740821082E-002   3.53550788628440        7.60697384464801     
   4.08686375757717        3.66095995804318        7.67072453243640     
  0.183748317309574        7.50793707447336        7.64050997585543     
   4.09505753702522        7.53833172733571        7.69620083260413     
  0.391723540278012        3.17368242820343        1.70373281151148     
   7.80046758440163        1.45527909269722        4.08347245870248     
   6.38939442031382        3.94858768886833        3.39276092178844     
   3.63042461928756        3.71624881731125        1.78039368276454     
   4.38707876106217        1.36876672331972        3.35005409642482     
   1.97642193024891        3.23043448707705        4.18566991026260     
   7.98105669582947        7.77575498223558        1.73328210837119     
  0.537273556986278        5.53975735691180        3.49157284597807     
   6.17088061716685        7.37346648156046        3.99490546617483     
   4.27853987887629        7.00254901676453        1.52701941719460     
   3.80719176236471        5.56758703968559        3.85853701338178     
   1.99936835049938        7.97632621947357        3.25583404614059     
   7.74453531379243        3.89212439862256        5.69321143036315     
   7.71023721163472        1.44478407479780        7.32374662202476     
   6.02933442126741        4.08165792826433       0.133839953380864     
   4.68653351351484        3.37549438321053        5.47409975560110     
   4.46028993341246        1.63355836398002       0.172951308902397     
   2.03645724847024        3.31026511266200        7.19506941218923     
  0.471897093537676        7.25328786663356        5.74580613600565     
  0.442758216008982        5.57625596274934       4.855539279122950E-002
   5.99853061735199        7.20740481993467        7.48807007754727     
   3.91737920215348        7.86547816999572        5.78675015635766     
   3.98821702797055        5.44880361393921        7.26427523490598     
   2.19323298005986       0.109807993876750       0.233969389101427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.868842544165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.352734460399700       0.584978769283042       -1.11893501663955     
   1.66619739508705      -0.565125782483079      -0.275441017770635     
 -0.525860066227442      -0.230771822772364       7.359595565012750E-002
 -0.242914977761274      -0.402617295099832      -2.650973024035420E-002
 -0.158481464257215      -0.371657507913873       0.341908904205431     
 -0.742028192192335       0.383915970177298      -0.491982955179086     
  7.748713412620871E-003  -1.51254805332091      -0.940769448045880     
 -0.199525270083590      -0.644540872364028      -3.063866169995752E-002
 -0.642425419967778       0.208094534302792      -0.969112996370780     
  0.402078510630521        1.01381979873304      -4.011404346015729E-002
   1.13173939028336      -8.717983821027296E-002  0.396709662345889     
 -0.296867749849911       -1.27125235414570      -0.716896403309231     
 -0.334964013051308       4.777326622603206E-002  0.317196776042063     
  0.373747153624131       -2.46049782605377       0.371453487897871     
 -0.673169641338904       0.476763573686532       0.269292369530953     
  0.437205140617855        1.07044139637036      -0.770564072107691     
  -1.21625422615342       0.644673463687493      -0.199332303581559     
 -8.357967160438914E-002  0.351765595332809      -0.149992112637074     
 -0.833917788931075      -0.743190084855948      -0.505608070362067     
 -0.380612896044170       0.291019982628116       0.920677982921629     
  0.129503446556875        2.00074297928603       0.322026384899583     
  0.623178053565991      -0.229228961702898       0.155959350220247     
 -0.935749303301600       7.890750799813510E-002  -1.06019452245974     
 -1.343184831254920E-002  0.944638107967905      -0.132211097607533     
 -7.784145152910101E-002 -0.325791033034934      -0.148120638966737     
  0.542937517963061       0.108681880834867        1.89469166095014     
 -0.136717845969240       6.749243295271878E-002  0.594010323270619     
   1.00588911841324      -0.802144297970357        1.41796910352921     
  7.283439675025884E-002  0.107708762265582        1.26661477536568     
  0.765099947524710      -3.058303217580711E-002  0.729855456988166     
   1.26846725892380      -0.792902139119234      -0.258255188796020     
 -0.716374274764507      -0.138274796775312       0.599770568742755     
  0.284624641464416       0.243848726783107      -0.410703260206688     
  0.551375178967456       0.145854470815832       0.167225634120209     
  0.301351340398420       2.482510136514511E-003 -8.205011517739952E-002
  9.443252540433766E-002  0.828229094141630       0.162643757977077     
  0.804327064558750       0.542056332199319       9.054652150835762E-002
 -9.724909408379069E-002  2.007989604518415E-002 -0.270563925705933     
  -1.70767926626180        1.57013598158078      -0.765795307398927     
 -9.792813569567131E-002  -1.12772997491317      -0.683957022760360     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.36632985048158       -11.9759030334617        16.6136904723262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.94181663030682        18.8301439911166        1.79311281074647     
**************************************************
     Configuration num.    897
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.000733231559742E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04436839497299      -2.124477723150885E-002 -1.953647089451971E-002
  5.273378582789932E-002   8.04299750329000      -0.136867611505126     
 -3.701731709198247E-002 -4.231782116286138E-002   7.87537892162339     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31229350950925        1.56455606595478        1.93717194647009     
   2.07918595121405        1.74671336796513        1.90648078198327     
   6.43374060796217        5.69858956051446        1.76126478566743     
   6.01711371670174        1.52084597678676        5.81011737777564     
   2.26441603462703        5.78009151258684        1.76010565744278     
   2.05311235024852        1.35148418822304        5.91947750510944     
   5.97354728475132        5.67265202512941        5.80989894314006     
   2.06213986418954        5.40981944076635        5.60621132668888     
  0.126673871595836        3.52669916785512        3.83342832990609     
   4.09839578919100        3.46263846094346        3.63200115223793     
  7.045395169569275E-002   7.57263766135419        3.71493227273431     
   4.11372865986819        7.59894129829903        3.68198339198168     
  2.826841812792838E-002   3.54639829064864        7.60197956687757     
   4.08451179735847        3.64329654665335        7.64257464464689     
  0.165957535260703        7.49437516113150        7.62302524983091     
   4.09030122175156        7.53593224777678        7.69901745746975     
  0.363857384610661        3.20048922790648        1.68711726193187     
   7.80306523398577        1.49395601985911        4.12353392506181     
   6.37160020253007        3.90532786328498        3.37654967841185     
   3.66060859042027        3.72945691751453        1.82188822534853     
   4.38087395625208        1.37255595720257        3.37650066028387     
   1.96994876689465        3.20947797280194        4.21537176146480     
   7.90937842066431        7.80497606912913        1.71762596148887     
  0.545672722958754        5.51707535705398        3.49889274128371     
   6.16700791009612        7.34611454578851        3.97375611318520     
   4.29066443727499        7.00328444138317        1.50057005406620     
   3.82150724894526        5.61801473785607        3.81943319912021     
   1.99058283934614        8.00370300810568        3.24075011402239     
   7.68749406773064        3.88687251012771        5.67646655815697     
   7.71800490267671        1.44286694275567        7.34894498758978     
   6.02634834643521        4.06560196589334       0.174437600131572     
   4.69326211400992        3.33378944289920        5.48682736495959     
   4.47048080993874        1.63538137138565       0.143643877239806     
   2.02293825836587        3.28921607227185        7.16788126842010     
  0.457058267613814        7.23985769005123        5.71648460102811     
  0.456754956064710        5.63828444140868       2.480486923232533E-002
   6.01134812345770        7.20731414151571        7.48996715295333     
   3.92826543847938        7.84332356118337        5.74858841733496     
   3.99470967916772        5.45230894923052        7.25120361542105     
   2.17506799900813       4.872750319839988E-002  0.207566632619761     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.043783473026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.565284055889378       0.873749704440260       -1.03414161201406     
   1.21462360717707      -0.417565413214346      -0.529199838463290     
 -0.572793040688725      -0.429430578569108       0.248906687708644     
 -0.285133444094301      -0.561159896967771      -0.117635490452649     
 -0.119212247123144      -0.322011906268922       0.245590569339583     
 -0.657678543661467       5.723732830350458E-003 -0.674093037705068     
  3.373110326030897E-002  -1.43079897044321       -1.06640704365078     
 -0.264596279445854      -0.595725698878092      -2.834861183782091E-002
 -0.649406770760456       0.400443633586803      -0.373936082301936     
  0.828543129385356       0.897951577509323       0.989068811958134     
  0.993864439100115       0.213837727880991       0.522156123539078     
 -0.158086882883306      -0.879020749820102      -0.428491052241266     
 -0.226311189888449       7.565591159088980E-002  0.191806442428796     
  0.445458246840922       -2.18210287841931       0.479973255649177     
 -0.637845145614314        1.04259871000229       8.666893181400925E-002
  0.503201745735524        1.13531197127695       -1.77129171999180     
 -0.542886900413829       0.303324454090021      -6.126636189544474E-002
 -7.837538005413644E-002  0.205658853227374      -0.439024388492895     
 -0.875388355856185      -0.543050913790226      -0.588065223870528     
 -0.736451871174152       0.173455711726968      -2.772966322816860E-002
  7.365504293065588E-002   1.66604377038597       7.622764228433254E-002
  0.725598678229751      -4.385395767377377E-002 -0.191203337721482     
 -0.482321263816167      -0.149910491529493      -0.898378545820104     
  8.490137755712451E-002  0.666838512529654      -0.340309620529437     
  0.176429705217199      -0.198024659693286      -0.229460452147531     
  0.378203382696659       6.316784419885822E-002   2.47147581027820     
 -0.293949033295194      -0.304120287373544       0.723058073707366     
  0.754779629189611      -0.981041411036621        1.21635605532418     
  0.252240235665525       0.108942555682962        1.33769880397829     
  0.719493400902405      -0.295062667399610       0.654983048796957     
   1.31990893083618      -0.755672732300622      -0.509493980753260     
  -1.01492159143957       0.289168438892817       0.288174996947476     
  2.404147635841680E-002  0.212288245721344      -0.215259970713747     
  0.449584661867337       0.498113525268627       0.519412784047487     
  0.280283479696413       5.329927849379636E-002  6.146675855879707E-002
  9.975871450699367E-002  0.179606550252687       0.273481229626035     
  0.653176894398963       0.494159460637705       5.742542176481686E-002
 -0.172531148490143       5.793145958754676E-002 -2.732975587505050E-002
  -1.72828509846017        1.18167800979321      -0.631954539831249     
  4.346619876504251E-002 -0.741030052841381      -0.250381029676261     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.91676183744982       -10.1197054956233        16.2312764101976     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.04141090193529        21.3250384566799        4.25273018392086     
**************************************************
     Configuration num.    898
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.022487753594540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85172254780165      -9.392978524238256E-002  0.109754929431569     
  5.144706774250533E-002   7.95870680300855       2.190352134521861E-002
 -3.798448331346683E-002 -4.342347577037439E-002   8.08114209068747     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11093335522160        1.72758677932448        1.77778123930471     
   2.41438412849531        1.44371133633979        1.87989831713788     
   6.14764214298589        5.57007854095993        2.05023666173490     
   6.07272960444659        1.42545885585889        5.98678326422237     
   2.14892377245436        5.52867995788244        1.72124715039376     
   2.03832383444709        1.48725897876171        5.85399941190712     
   5.74087886380623        5.33176124482617        5.93409861499834     
   1.92805860970391        5.38586457651056        5.85737566988375     
  0.174027412749113        3.48823551648760        3.86305269320581     
   4.07724460755782        3.49625165317845        3.93751021552836     
  0.236519256465246        7.51595667755718        3.83690890354259     
   4.13199139247314        7.49509595205642        3.93461566915939     
  0.152183061402801        3.40603275085320        7.96638170322966     
   4.05470961606044        3.43111695841697        7.98635625077754     
  0.211824310852432        7.49483580520451        7.85584438006929     
   4.12199732905623        7.46778200059634        7.99758434329606     
  0.510341912414729        3.14857537588460        1.99889747558129     
   7.65302027118724        1.24888610247390        4.35169657270814     
   5.99750083517619        3.87666896658584        3.92038610972857     
   3.83061791170406        3.84548902159369        1.90882220180826     
   4.34144781526111        1.56106466920465        3.49573612736844     
   2.17685521934042        3.14993000407206        4.22308147941879     
   7.56797144162669      -7.340575507646249E-002   1.85997532106526     
  0.570471562314129        5.67027269963078        3.49406158667752     
   6.13204815833314        7.31933703621180        4.20663318572857     
   4.31700753157044        6.89484709511251        1.98485649912141     
   3.80447929379272        5.20336529679754        4.43258598397061     
   2.10037093933266      -4.021315542013627E-002   3.55015351377901     
   7.78987157138966        3.86267491196226        5.96377229902218     
   7.77451405780988        1.56153674464222        7.72111599284259     
   6.01673565320038        3.81095124618903       0.376805067251145     
   4.32420915021664        3.16910755021167        6.04854982121671     
   4.31236035201050        1.35160162778947       0.469449004386645     
   2.14550945743880        3.50883344746963        7.63252987276244     
  0.744758773597781        7.35064385914062        6.04124203027503     
  0.581317220468327        5.34248241170742       0.223202073123631     
   6.13795649033252        7.23153278845758        7.54985081148161     
   3.85926163117902      -6.311921388561226E-002   5.80846613287405     
   3.75761595230729        5.55191514708316        7.57761768612971     
   2.20500698934113        7.84148419799780       0.195568838188597     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.948346146724     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.998112082637573      -0.510108604706141        2.07621919726476     
  -1.40097469308115        1.75193859510605       0.545669256029091     
  0.471498203294931       7.442978130518856E-003 -0.128956511343711     
 -0.900094613240182      -0.821144622977842      -0.835215227968089     
   1.38765686063206      -0.192492571904827       0.706478667445113     
  0.212948225566002      -0.158021613310493       0.196365530861843     
  0.337576327456699       0.361618984615498       0.435110638752052     
  0.546357994797462      -0.704674853369651       0.629493922019099     
  0.207764487424807       0.262123492348330       0.681151377085748     
 -0.133175638687536       -2.03160591483346      -0.467051976934022     
 -0.445443632888031       0.345969659804829      -0.150183846341419     
  0.224259983240062      -5.416066149397315E-002 -0.199303322615839     
  0.792666103167197        3.00759280724729       0.107280572255723     
 -0.440785029385957        1.21152681668214       0.365278636351080     
 -0.144377936426492       0.236097726372504        1.47304441892626     
 -0.147525752397266       -1.63690827240863      -0.711016065239543     
 -0.433554345690347      -5.419254211391330E-002 -0.406104978351555     
  0.773575415487270        1.92189918675405       0.310203817591536     
   1.35180402563513      -0.262880807617497       -1.06301342988420     
  1.257808896015254E-002 -0.383002472923386      -0.738825185828925     
  0.346465576225798       0.726282544481285      -8.231643543607133E-002
  -1.35483877880892       7.537263581235543E-002 -5.891717593881617E-002
  0.428927885769901       -1.20927064006878       -1.06672534256652     
 -0.588231149865354      -0.389182245777467       0.293590534626812     
  -1.33441519544356       -1.65299821582872       0.468376784377429     
 -0.221878636910450       0.645935380017279       0.706106498580709     
  0.112737386427658        2.75401838242892      -8.750316459326415E-002
  0.717750090714249      -0.901476849353747       0.786512005280906     
 -0.351965563716719      -0.516865535534863      -0.341186247799017     
 -0.321632802401760       -1.00924315911411      -0.555065235886261     
  0.169524835098917      -0.599559086387031      -0.804009240554266     
  0.772153088004305      -0.761657758282795       0.753168722577525     
  0.197050501535036       0.760823095094706       -1.33753188105273     
  0.389643809697827       -1.72802896161994      -0.105586637303304     
 -0.561019930982055       8.042066432526340E-002 -0.433407492946979     
  -1.85442808410770        1.02523847953015      -0.778715060405401     
 -9.881948503782699E-002 -5.047038847577115E-002  3.730365333921953E-002
  0.138933497472077       7.035598519009470E-002  2.716817739868840E-002
  0.746385514681590       0.881357289514702      -0.104995131123926     
 -0.620660503932993      -0.532986792980728      -0.136968408740442     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6735669447712        39.1697824570100        5.22690782797750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.02840569444262       -14.1850277140888       -1.38645306769227     
**************************************************
     Configuration num.    899
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.022487753594540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85046222853681      -9.405059637569373E-002  0.116693934675306     
  5.143026377692606E-002   7.95598645786063       2.172863320830945E-002
 -3.803889711958459E-002 -4.348568108121668E-002   8.09271854666561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11429103422224        1.73495495364791        1.79156799351947     
   2.40965694350362        1.42509233243120        1.88988056892598     
   6.14186025314906        5.56594527347745        2.05516284318319     
   6.06570512999356        1.41427497035702        5.99223417995643     
   2.14562948440464        5.53537469664168        1.72335182359164     
   2.03824417556342        1.49297222870451        5.84620972965568     
   5.74873976086495        5.31741569461449        5.94625530352974     
   1.92761312453267        5.37535757847385        5.86475062223359     
  0.195711100603006        3.49399909955995        3.86773560990360     
   4.08448195227662        3.51671885243311        3.93068966724422     
  0.233166078602632        7.52633990890644        3.81924716525674     
   4.11927124515403        7.48640305451432        3.93140296721735     
  0.173155817324497        3.41032112170025        7.95590461245250     
   4.08408808681412        3.45673974570332        7.98630391945732     
  0.200170525548278        7.50313303690916        7.84836946923375     
   4.13492873315507        7.46165267984294        8.01376909082866     
  0.529434993767557        3.15975904866904        1.96339523784435     
   7.67345566235457        1.27916320550305        4.43101420219982     
   6.03316517839268        3.86319867220325        3.97068597773466     
   3.86726418645884        3.82572210515806        1.89123740327995     
   4.34256029221656        1.56484044704863        3.49373166392739     
   2.21963804353034        3.15585470708356        4.22536018593603     
   7.53399164436052      -7.223560432675889E-002   1.85567086999686     
  0.559806006180529        5.67202996786731        3.49489697972048     
   6.13348692340681        7.27739674801507        4.23946420661483     
   4.31900488325846        6.88603807955822        1.96861867198540     
   3.80309926297111        5.20603923449700        4.45277736197123     
   2.05051469547564       1.758962214051662E-002   3.54860553785002     
   7.75055232178567        3.84960057322392        5.99959223964539     
   7.78566163459885        1.54051442792750        7.71608116802168     
   5.96623503151817        3.82266222440253       0.354926700776720     
   4.36134012052468        3.18833962610642        6.07499261502100     
   4.33949980853278        1.33117835726205       0.452045141693698     
   2.15284193923335        3.48874066662850        7.66586194943380     
  0.735229031802483        7.36239990339049        6.03641346029632     
  0.605461124638698        5.37475546483491       0.212798187724156     
   6.14194388434574        7.21586755964680        7.59107127777097     
   3.88169136330188      -5.098806079950607E-002   5.79233106722593     
   3.77870676528990        5.56686875462617        7.57489064377942     
   2.21284940400543        7.80036391822824       0.231565119771154     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.948763447646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.798959247670593      -0.323071356353424        1.73216202117645     
  -1.04180518990662        2.27877539263839      -0.236043099228866     
  0.559566173499975      -5.425969952851210E-002 -0.216613579055012     
 -0.955229927066139      -0.664119959853972      -0.550613152243467     
   1.47793979636078      -0.428228580252677       0.539703530954830     
  0.183529221630203      -0.222675057550787       0.431886719439224     
  0.429818408577985       0.514411840082065       0.597677476691802     
  0.397172051730698      -0.526505700131838       0.890100360848728     
  3.887202290429002E-002  0.190510776224874       0.545364987909646     
  0.303733947337312       -2.36299342278034      -0.483081228937911     
 -0.855058517543122       0.484722210992786       0.208106676532941     
  0.464662210488470       3.138792413392308E-002 -8.607174386810118E-002
  0.475794333479062        2.57005570687719       0.163624617865807     
  -1.04944692331224       0.864832950652670       0.551949603517363     
  5.501654264136798E-002  0.124712869152782        1.60414093222510     
 -0.201152060843460       -1.64755375756487      -0.795736405322470     
 -0.559067463145402      -6.012508400951147E-002 -2.122773173535115E-002
  0.828402730046509        1.42384892695175      -0.275456020023050     
  0.860244272731255      -0.251625185632977       -1.43106064934808     
 -0.141026389419978      -0.113163992451806      -0.301261452166947     
  0.368160401985793       0.596814932101582      -2.920733802250302E-002
  -1.77388325738714       0.148333617777287      -5.489413840480110E-002
  0.510292031431308       -1.17953091421192      -0.874108840036799     
 -0.408892287334225      -0.342544917143240       0.268720038388642     
  -1.10964570588658       -1.34864122353288       0.218296985434987     
 -0.335993758729124       0.672488805908495        1.10616585334588     
  7.601609961185951E-002   2.93296170693060      -0.258550450384121     
   1.06169412685840       -1.33955883488411        1.04983588935947     
  0.168763916423970      -0.405002882079459      -0.358155676675670     
 -0.240678715603249      -0.454599286120989      -0.375985145277621     
   1.08586771207165      -0.491124566172456      -0.613857722906786     
  0.543629737774734      -0.782662196887763       0.342202951548740     
  9.614053441452246E-002  0.959909833453396       -1.09827870642853     
  0.624778570337019       -1.52410058687210      -0.370559723723073     
 -0.334085478142062      -0.172821163806618      -0.321294387035944     
  -1.97338411320168       0.691470697516891      -0.913992650935580     
 -0.160196652154415      -9.414307600840324E-002 -0.126462692298326     
 -8.972449828132903E-002  2.701096253800157E-002  1.264027106222535E-002
  0.496032061309809       0.717071403430187      -0.139608846273456     
 -0.683854413275105      -0.443866718670834      -0.288683214114340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.9642537816855        37.3917596518092        6.69506557384910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.71569256792658       -15.5893770647593       -2.66171856003193     
**************************************************
     Configuration num.    900
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.022487753594540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86422902865045      -6.536922232582006E-002  0.164365411867177     
  5.153027577362585E-002   7.94999756567107      -8.021698245073663E-003
 -3.832535095027586E-002 -4.381315219291716E-002   8.15366117130518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15910630005299        1.77824825726608        1.89063506473728     
   2.37928662813265        1.39763451864734        1.92256356453378     
   6.14711395897155        5.58038942131806        2.06319614550559     
   6.01363492840304        1.37447350672869        6.03134731204027     
   2.15802293061201        5.57879132803250        1.73659217902060     
   2.05676096930637        1.51448300081581        5.83143054483117     
   5.81726751852395        5.29151387394412        6.02033444810217     
   1.93562818228292        5.33917332498764        5.90900187722682     
  0.273579942097340        3.52449194080165        3.90709549436479     
   4.15716103533522        3.53527734356542        3.88677613762891     
  0.143487976973333        7.61624027171780        3.72513585198268     
   4.10521089225222        7.45879495450741        3.90851669734924     
  0.290810625338274        3.52855486852894        7.90527325845281     
   4.15622217315649        3.61489157784371        8.01187105135495     
  0.155972161511922        7.55291920938706        7.87310971899241     
   4.18905605334574        7.40635088349322        8.02940359457677     
  0.517946709461780        3.20789115250460        1.79637871634959     
  4.806075799002654E-002   1.64163173761608        4.47214500671028     
   6.18484400973928        3.79191414504035        3.89692085895143     
   3.95971765859159        3.78496697838792        1.78544839893114     
   4.43836811121329        1.65935217581008        3.48369745406175     
   2.19970201986259        3.24732180758861        4.16770336967786     
   7.57474740731600        7.73270996665398        1.76043142061531     
  0.476810815632588        5.57965580564282        3.49484039773900     
   6.14130111646004        6.96570497410446        4.31953676661917     
   4.23002886933385        6.99408645031722        2.05883309068286     
   3.80443869816827        5.55858022637668        4.42700605045959     
   1.99617045330096       8.177384078707821E-003   3.69033725288487     
   7.72698255329414        3.78484398811697        6.12450324917421     
   7.80408029984942        1.48679857304176        7.68184103045742     
   6.10262718556626        3.80972152677836       0.211643451552674     
   4.57228380257385        3.20700634482895        6.20236418880397     
   4.48523375145485        1.41436716271722       0.237724258779303     
   2.29901103745358        3.19992636363613        7.72363474305906     
  0.655595066550055        7.35639730582937        5.95552299180546     
  0.444030558560007        5.56962343134073       1.770007788998738E-002
   6.06445840086759        7.15714355168617        7.72409982747967     
   3.95188595002050       6.001977036462858E-002   5.77042499434696     
   3.90495959414007        5.66003844461151        7.53025455004430     
   2.21040705422211        7.59445127752004       0.331518221038079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.411041477113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270789117160127       0.439368582828114      -0.967274445547272     
  0.148006132510255        1.94300080077132       -1.30719037394351     
  0.671908386691851      -0.321578112060035      -0.501020050711017     
 -0.127694836185087      -3.125073643238965E-002  0.575133658331055     
  0.134898847343193      -0.576146950152918       0.242118061292891     
 -7.580897054615074E-002 -0.608363188473329       0.902736876966291     
  0.973357218804028       0.569157804435100       0.302540937754811     
  0.154871639414332       0.881190033172669       0.159756327753965     
 -0.689458429164546       0.607195783878156      -0.538161149484542     
 -0.120600077339934       0.652733963080447       0.419565578580560     
 -3.449921589551887E-003 -0.824753428906071        1.38227313979860     
  0.427660433088897       0.321959419605695        1.22502624360939     
  -1.25561258426326      -0.342328613389560       0.465194881510244     
  0.192654740160471       -1.41475619603384       0.779526011285003     
  0.310547169728892      -0.630755374698564      -0.226447918561389     
 -0.428698431666037        1.73505354979545       9.737035156643210E-003
 -8.949853278959642E-002 -0.269751545379328      -0.381667857174446     
 -0.769291519201848      -0.850510831353319       -1.47565161461916     
 -0.433737489952599      -4.165621710185274E-002 -0.978192471338383     
 -0.362924403734278       0.839525415540469       0.267422519417563     
 -0.271050221938637       -1.51847914427212       0.179826738230640     
 -0.116269968635629       0.322693654037624       0.195908748960490     
  0.153837741018970       0.157579643337028       0.768286200448560     
  0.445658485833586      -4.067520212097542E-002 -0.154460429945560     
  0.165825325129101        1.28226066460757      -0.968745553203179     
  0.193536562181437       0.105498057806909       0.205181344343875     
  9.620510411761006E-003 -0.931737560810241      -0.431110414769362     
  0.727471206659133      -0.507023372430392      -0.475356626722561     
   1.12125089571786       0.432384262760268       0.382001356427588     
  0.217303140829689       0.298154810709550       0.470052954616561     
  0.316461309802617       0.141908048213902       0.667446602925777     
 -0.591180579283096       0.136887463611537       -1.13785125042279     
 -0.268390222211174      -0.228455064180902       0.375382779395454     
 -0.800137786734770       0.540659155398023      -0.533531457430403     
 -3.623439958071620E-002 -0.415765301231832        1.02117672117657     
  0.414160116083814      -0.438470230640371       0.179716830377968     
  0.545331701877217      -8.530814573596898E-002 -0.472153547442764     
 -0.319498678962789      -7.103428157141342E-002 -0.176933219355259     
 -0.845814992659026       -1.74328047517056      -0.117567186341902     
 -4.489098614976224E-003  0.547293590675852      -0.300303191306343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.08388531884671        1.43843648285363       -13.5925852146966     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.32305384445803       -2.17705409757551       -11.4396821458701     
**************************************************
     Configuration num.    901
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.022487753594540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86968735865529      -5.686613976292915E-002  0.175474322666373     
  5.155281245839297E-002   7.94599558069924      -1.840794989514059E-002
 -3.838872286164076E-002 -4.388559831881966E-002   8.16714345080899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17187315912547        1.78736719514064        1.91216018896491     
   2.37364182526374        1.40434030927413        1.92230259784436     
   6.15413922915588        5.58385445451784        2.06003676957363     
   6.00203627067156        1.36872946509858        6.04374023159494     
   2.16194254333363        5.58447662497998        1.73669596892813     
   2.06100922120904        1.51551953820657        5.83404712934825     
   5.83670529867749        5.28951668292458        6.03777578242945     
   1.93982066862805        5.33300490287926        5.91914467791853     
  0.279607126554828        3.53480399137548        3.91351429926230     
   4.17542815703114        3.53849023003578        3.87899455756859     
  0.115416560888247        7.63166413692941        3.71540540279308     
   4.11338464949818        7.44999699214285        3.90989355029251     
  0.304964351617585        3.55765492261066        7.90009505315924     
   4.16448292219086        3.63705172342808        8.02446147716489     
  0.152090058180807        7.55881399539235        7.87842056787307     
   4.19613077372618        7.40521927296485        8.02352239301892     
  0.504652857353456        3.21172655616303        1.75926206238468     
  8.846628471024866E-002   1.68603344725358        4.44004571009080     
   6.18783724408973        3.77213241701308        3.81949318335113     
   3.96729241880115        3.80374733188059        1.77299101712387     
   4.46100860181055        1.65929170129904        3.48534714688612     
   2.17210141335085        3.27986844415554        4.14650260924997     
   7.59373982338041        7.69347917740667        1.75277444446738     
  0.468883301658686        5.54367689519655        3.48545012032077     
   6.15900508131826        6.93335459247417        4.30314064533193     
   4.20630204621985        7.03536452528501        2.09024507253000     
   3.80588750633942        5.61109884432930        4.39660955642112     
   2.02432457605992      -3.068262583056647E-002   3.72603114194253     
   7.77558249523160        3.78454622074631        6.14710619683223     
   7.80479196244283        1.49559192534897        7.68819182953497     
   6.18282347836465        3.80264030919218       0.197824885410480     
   4.60617399427727        3.21042269100638        6.19020292704339     
   4.51077757194703        1.44003193252736       0.193283869629611     
   2.32031309729833        3.14008478132312        7.71485608656153     
  0.638174492419185        7.32987347426875        5.94840625984437     
  0.356946899178153        5.55404749439979        8.14035462585533     
   6.04353902013661        7.14281780372421        7.73401025587395     
   3.95441346606266       8.441852470219360E-002   5.77588517197357     
   3.90178420508961        5.62922689584164        7.51639446523637     
   2.21607392770355        7.56198199424353       0.339935902770644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.121889267866     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.339261212402623       0.434867405163666       -1.27132274581668     
  0.217926954286125        1.53084506134627       -1.06050383726540     
  0.685635644309079      -0.261104493891523      -0.505617841564047     
  0.149914226511960      -2.262676648712472E-002  0.635227354697870     
 -6.413783828688294E-002 -0.428400601753863       0.420288617942033     
 -0.168810855711832      -0.621246866636189       0.716437577746005     
   1.05641132799068       0.601152360303732       0.146820357615633     
  0.173195991162022        1.09663914167152      -0.127116631204790     
 -0.890358961065025       0.812883963504983      -0.866920092893359     
 -0.403844751268621       0.734641179096514       0.458216472853987     
  0.732122038497740      -0.994714333117502        1.23139301351750     
  0.274074035263835       0.733349254054340        1.38654292815598     
  -1.35753087943745      -0.845596373539508       0.639202158768279     
  0.626889909773065       -1.85836907621925       0.428601711840779     
  0.328110310534487      -0.718223537258397      -0.582574860588469     
 -0.704868276061132        1.57677387310541       7.091725458527763E-002
  0.136269314362080      -0.250761941594233      -0.656452958260379     
  -1.07495972029173       -1.04153840366336       -1.27138092319414     
 -0.295231119162519       7.358501322036801E-002 -0.549376886966131     
 -0.325498339366568       0.803990802926713       0.140215296300037     
 -0.443892649684526       -1.58608802447634       0.198598117123450     
  0.670279874928303       0.179982865564846       0.331023509562894     
  1.827268358815496E-002  0.480086150141464        1.07776539753283     
  0.475785397075850      -0.189822164076107      -0.131358854694986     
 -0.262065028474729        1.38022495485002      -0.804534439339151     
  0.422486908647041      -0.130622497566572      -0.467197632098165     
 -4.977854867379025E-003  -1.45779899307305      -0.174333860364417     
  0.425813101700009      -0.181334282724816      -0.785644679697271     
  0.911277039359769       0.553555760097743       0.495780952079791     
  0.228663486543807       1.196970933186727E-002  0.451871529711013     
 -0.420239670641141       0.189870942034888       0.669959532411996     
 -0.717339791448342       0.369444542766836      -0.835995936298179     
 -0.244901517948749      -0.325623951248086       0.562733096432208     
  -1.09468724291507       0.834308828841540      -0.356615615767733     
 -4.710749907647238E-002 -0.185397650966770       0.916068373108673     
  0.791356118749796      -0.506654963256663       0.364693734872977     
  0.603796317582744      -6.071632868123331E-002 -0.484950728528861     
 -0.202643571780009      -0.169665616557427      -5.391327448841015E-002
 -0.751945726589608       -1.29963126003271       2.529824419239921E-003
  0.197733386873459       0.747269770328129      -0.338016273479132     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.05598208899987      -2.292553748948528E-002  -19.5545326848553     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.61342933350634        3.33622320624378       -12.8987927793201     
**************************************************
     Configuration num.    902
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.022487753594540E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87561829172414      -4.635415919022264E-002  0.187614988808973     
  5.156365269709010E-002   7.94182160439442      -2.652600773094039E-002
 -3.845231914379409E-002 -4.395830094305630E-002   8.18067346484912     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18570394778885        1.79829845340436        1.93232210340680     
   2.36888366575196        1.41435168058428        1.92104281481630     
   6.16290391976964        5.58997822724466        2.05663532312672     
   5.99033904008185        1.36404550445749        6.05887793029905     
   2.16683974354374        5.59010454705233        1.73876593890547     
   2.06450472169161        1.51636119972084        5.83857053496441     
   5.85917761476473        5.29069542346297        6.05757612034954     
   1.94380018540976        5.32859414699611        5.92974940216368     
  0.280077265155399        3.54915025626511        3.91869412251030     
   4.19284104885012        3.54386228810104        3.87385822898498     
  9.116045913794474E-002   7.64178067070243        3.71588886710857     
   4.12378545013996        7.44502008209019        3.92113769431399     
  0.313445890510002        3.58361853756232        7.89945253616821     
   4.17688633383213        3.65152779721377        8.03973732969695     
  0.150148642936915        7.56227353507998        7.88270528117271     
   4.19964048844328        7.41242170929361        8.02191365566745     
  0.490442189063888        3.20808799920339        1.72052537582847     
  0.112015182301847        1.71160090447805        4.39204369814240     
   6.18068972991592        3.75580652537281        3.73506822146781     
   3.97045434220762        3.83519160170782        1.76737885996123     
   4.48155772404961        1.64176272072838        3.48896091746738     
   2.16133755753851        3.31341527566734        4.13205132201771     
   7.61536246773574        7.66615945842447        1.77051703852610     
  0.471581171305541        5.50317677021276        3.47553592352243     
   6.17643957622272        6.92952997472640        4.27951013987096     
   4.18822334924355        7.07571045069748        2.11321071550225     
   3.80603308115287        5.63850080031897        4.36602994227762     
   2.10363836405367        7.87191889500544        3.72653244040430     
   7.83443999242571        3.79492045083618        6.17014695811381     
   7.80394980497095        1.50334291255287        7.70133141375629     
   6.25584817215281        3.80094958508795       0.197845757965280     
   4.63167159506147        3.22205640220246        6.16885643551099     
   4.53107974489823        1.46214222033889       0.160152327051402     
   2.32537251767633        3.09488918920377        7.69913047273168     
  0.621159333045232        7.29445969520832        5.95242105028478     
  0.316305940033708        5.57525722806593        8.12180872724267     
   6.03486732440809        7.13109091098594        7.74341639478965     
   3.95382972901228       0.107397013639240        5.78578578852102     
   3.88710284296433        5.58181400814169        7.50791013578993     
   2.22426715582967        7.54243236823290       0.342009687124756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.931751815246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.480082639101528       0.345567765241659       -1.41041570546941     
  0.208903703229612        1.17186616443918      -0.799358510493028     
  0.718661079970387      -0.132925235640960      -0.495878825668331     
  0.428867440591065      -6.991323865236307E-003  0.634736004963822     
 -0.200993425987889      -0.270600848171621       0.607639360954124     
 -0.397640185474284      -0.572859188907095       0.471254605727338     
   1.09055148074398       0.686716893158308      -1.677363307411379E-002
  0.236624336145705        1.19505966175466      -0.384971309094690     
 -0.957006796836058       0.836836838984571       -1.14308740924913     
 -0.668322799022366       0.621748105294074       0.472870827783099     
   1.39471294717034       -1.02861252182904        1.00185024939305     
  0.118423937009747        1.02466446028814        1.22382077623943     
  -1.27998368385980       -1.33663074814233       0.826341718208968     
  0.673269438171442       -2.22029006921312       0.112718286932526     
  0.323176267356818      -0.791956060827493      -0.633159146133611     
 -0.917685330204348        1.06714217444570       7.250030278711415E-002
  0.375832190398536      -0.208693316213408      -0.652205838826082     
  -1.19643977673796       -1.16290626692373      -0.958239476108259     
 -7.039725708080943E-002  0.188545777150121      -0.138449929702440     
 -0.273835869974882       0.657946590119502      -0.141527403672942     
 -0.613442602887326       -1.35297105336947       0.261263315347742     
   1.17527444525371      -1.715252849064272E-002  0.408448657995968     
 -4.415253778799605E-002  0.699714287616189        1.01113595492659     
  0.375846820690627      -0.129158446939989      -7.130322547778488E-002
 -0.820700322103309        1.18070953437349      -0.442580451511046     
  0.592548683489375      -0.302476989882202      -0.927885673257640     
  7.430693384762588E-002  -1.73482109485581       7.050507576764754E-002
  0.231926622740611       0.102636116095874      -0.916453724788246     
  0.575877407779386       0.584373771367018       0.344349305081345     
  0.218052433813131      -0.195136908131509       0.368761848331039     
 -0.948487336476803       0.227597643558875       0.555005171348171     
 -0.722273098933205       0.491598861610186      -0.419767664867231     
 -0.224871575848940      -0.260731997700526       0.646364776869563     
  -1.18654282319967        1.04292737182895      -0.140342292500574     
 -6.877444761360892E-002  8.576164070550234E-002  0.739712974863713     
   1.03914064269984      -0.521639959045645       0.494814370670759     
  0.499415767173779      -2.784868590481516E-002 -0.479473096422711     
 -7.728512896643019E-002 -0.330292531744825       9.851854038168305E-002
 -0.488258262381784      -0.498483064480794       0.167684861724161     
  0.305976407434448       0.893616253704142      -0.401883296433530     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.20363030648254      -0.393168095661197       -25.3861961649633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.18438996354392        5.74559065361708       -13.0193939681105     
**************************************************
     Configuration num.    903
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.032227760320003E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99706937822645       0.137403811893680       0.307442050662195     
  5.145511186516476E-002   7.88645363180551      -8.012758359466789E-002
 -3.881030535594254E-002 -4.436754714708829E-002   8.25683449678115     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47607047826815        1.90647286673080        1.99457331252964     
   2.41448641921138        1.66502463289117        1.84144430832025     
   6.34809186067260        5.79183956233486        1.87496209225199     
   6.01119254345336        1.33135437140869        6.18521428003501     
   2.30642290345363        5.68812107872832        1.81424214348068     
   1.98310503815661        1.50335472750695        5.86248585595131     
   6.22812634624193        5.47060618654161        6.13163209967743     
   2.15978625452227        5.44699842719992        5.94277569077250     
  0.182174137446040        3.54553551012491        3.58736425546857     
   4.21973321006883        3.62022909021049        3.84383582825715     
  0.256831765715753        7.43050591900454        3.81501157092975     
   4.25168754859284        7.57205241490383        3.86197343368132     
  0.205429510888750        3.42223754210934        7.90471102573203     
   4.22882443172084        3.47021344277801        7.98722343625299     
  0.197000308292953        7.42541008579304        7.93804778219438     
   4.14722221682245        7.48518891053633        8.04123259067553     
  0.755133585025471        3.31660125423800        1.72134249061402     
   7.76003391401044        1.78601816499192        4.25654247915231     
   6.23881758891605        3.99792868884016        3.57349109537721     
   3.86402607159331        3.82926763756676        1.73744706918399     
   4.33651265419809        1.74413437984863        3.60491753382850     
   2.06422213635981        3.22997333709193        4.21094879680333     
   7.89424224306739        7.96927482428303        1.80387709722024     
  0.379640920832154        5.48127238832811        3.49121316611149     
   6.36166790735574        7.45593910709159        4.61477418587613     
   4.55917945748259        7.17094506196689        1.70752757190337     
   4.13088717740600        5.66518697268194        4.29526387853958     
   2.19726251200797        7.74177566462593        3.38421806184253     
   7.93409467327878        4.06031628353840        6.16686298538801     
   7.75176059367063        1.64105529446643        7.87278002929370     
   6.44572426296264        4.09119017125115       0.248277402783770     
   4.79562730050345        3.27952957603883        6.13116155942142     
   4.56753843683368        1.67123015724463       0.288437044099980     
   2.11826198779762        3.40305038789355        7.36352388101599     
  0.557278382471050        7.29253340369289        5.82339039343903     
  0.723917728302380        5.59390724532599       0.163631072890498     
   6.08187392420734        7.29018748157332        7.73883603509951     
   3.77773443106638        7.89357723827220        6.08583363697145     
   3.84903886454280        5.51596961015469        7.68782083552577     
   2.18965850490302       0.201728250171331        8.22025532572730     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.795616031101     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.23449294029824       0.319436931555446      -0.160581192905539     
  0.610960796915058       0.464912852066072       0.149854724466481     
  0.610097130697403      -0.659443704602488       0.251811062937916     
  0.749476273038780       0.630357084427895       4.776912600958545E-002
  0.285122756581375      -0.678340349598989      -0.119352024899444     
 -0.591272939111225       0.227510283437468       0.382870338439536     
  -1.03137449901330      -0.315125894863976      -0.643216661861808     
 -3.704400806291145E-002 -0.604290911108430       7.997662480544820E-003
  6.712834831283311E-002  6.803403692916951E-002   2.33793348945903     
  2.049294864399229E-002  0.931332623738434       0.703409237837626     
 -0.500580116283887        1.00371683773252      -0.384957067959057     
  0.215575718183137       0.371616934816152       0.496264447671376     
   1.25258985645418        1.58377015177690      -0.997281328754303     
 -0.408457838390974        1.18919316464589       0.812853325048125     
  0.656044321930071       0.901282889343293       -1.45322650370200     
  5.588791425833273E-002  0.805925828339953      -0.827873631468843     
 -0.679649138258904      -0.470806967824959      -0.858619591930181     
  0.360172161830052      -0.443761368991256      -0.125066357173556     
  0.280018617425017      -0.360674094226681      -0.578008684269692     
 -0.261003536790485       0.372004988503088      -0.333679372349687     
  0.524662088537412       -1.47030891934363      -0.173353676197305     
  0.812627459825518       0.791170489439959      -0.457040075413454     
 -0.236786429037676      -0.519610649395498       0.952898738378541     
  0.578276939452263       0.492792139989426      -0.568636763382649     
 -0.836997033492583      -0.725791193841816       -1.40883969200288     
 -0.980338598051994       0.300053217366069       0.169540782427134     
 -0.679303189000380       -1.20995126155787      -0.202683273219912     
 -0.183233488282280      -0.268205593587856       0.186875400913581     
  0.472672655935421      -4.113887584434324E-002  0.224796046492971     
  0.231995385362215      -0.523571148792512       0.455574115296350     
 -0.679158299095824      -0.309830548336408       0.505678521350701     
 -0.700664340423187       0.523016965882542       1.487249358703838E-002
  0.100287827213734      -0.220287294796894      -0.312540163584950     
 -8.248093227965017E-002 -0.819481553551564       0.448629186838045     
  0.507836424888250      -0.475294272290216        1.40944059374396     
 -0.822873493956966       0.813904329025476      -0.916683043914070     
  0.138268135817739      -0.599292961788082       0.181236486356333     
  0.933855896675244      -0.128914028353976      -7.885196591446422E-002
  0.145213440043216       4.358458269748146E-002  0.101522999254162     
  0.321795099706598       -1.02525407748386       0.788376939496976     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.7975325250725       -9.67831415067982       -45.3052295438132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3187739391502        21.5595586209432       -13.1960543063102     
**************************************************
     Configuration num.    904
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.032227760320003E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00623132085279       0.143514043608872       0.317499811255158     
  5.139913181800067E-002   7.88046915367071      -7.643714452709419E-002
 -3.880453229119777E-002 -4.436094743806938E-002   8.25560628587968     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48974290049811        1.89813654737140        1.99364917404964     
   2.42907732785716        1.68657968748274        1.83825829579959     
   6.36434414832360        5.79949427194476        1.86041153892561     
   6.01995856431499        1.32389187273218        6.19185486354658     
   2.32298492682386        5.69082608001485        1.82434468811198     
   1.97268639026845        1.50160655154543        5.86153775884920     
   6.24650056263707        5.48189279544543        6.12778005731846     
   2.18547157777540        5.45468578741661        5.94303348798169     
  0.178848132632195        3.53850393918629        3.57814475789349     
   4.21504747529339        3.62324794210280        3.85063841464797     
  0.273789340181635        7.43590888118488        3.81647612817788     
   4.25604766803918        7.58131467390266        3.85101678863329     
  0.197287869383540        3.41304127680196        7.88410259367338     
   4.20143258454705        3.48685243105163        7.98510351340169     
  0.207533236397651        7.42467497675903        7.92753206638626     
   4.15246847985147        7.47636332639361        8.03765746844178     
  0.722786079533874        3.34499088789235        1.72816329602638     
   7.77897848435531        1.75890727247815        4.30148729535331     
   6.25879235946547        4.01721930612206        3.59845018388087     
   3.83826107046538        3.76649999950821        1.74238043678472     
   4.34284973136518        1.71483020051167        3.59103486408053     
   2.02113744089234        3.26669036087335        4.20638073381741     
   7.90548017973954        7.95585124487411        1.81624672044009     
  0.398384615523365        5.42858900004156        3.47752708418468     
   6.37461469874983        7.45553900363600        4.64286608187342     
   4.54338105913543        7.18154722741545        1.70952717905677     
   4.12231240064386        5.65115298270304        4.28945483533568     
   2.22116914214353        7.74170997830297        3.37849715776541     
   7.92706223223874        4.05279265614996        6.18813602450089     
   7.74471739920525        1.65802824206886        7.89927409813277     
   6.49474935040716        4.10247589881381       0.258112599656524     
   4.78040374310170        3.27796133106991        6.18515781914427     
   4.57113154732790        1.64305686832328       0.318634427434914     
   2.12003310566542        3.40547050679722        7.35001720920074     
  0.591489214370466        7.27830463086877        5.85487850859666     
  0.718838701325931        5.60140452587035       0.152518066750443     
   6.11773445562058        7.30445087336970        7.77166056706895     
   3.77373838153546        7.88013695723794        6.08313059086646     
   3.85611247396097        5.49460026002220        7.70194593909289     
   2.17912339662986       0.228456636323843        8.20450151358607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.694826054278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.28871163076325       0.378178901205881      -0.189076445276371     
  0.495056977765479       0.314614243366197       7.632659867272421E-002
  0.702220502075343      -0.599655166268890       0.349718158736221     
  0.624840930747066       0.861254291973861       0.150097783152636     
  2.778677384507134E-002 -0.713049192213523      -0.195527950639736     
 -0.490138811167210       0.300191504758153       0.324316797979207     
  -1.01288131079178      -0.428083533402990      -0.568276779050061     
 -0.158671978563770      -0.653550502866330      -2.953077998839478E-002
 -7.630181429587983E-003 -8.096107318177717E-002   2.44930290390040     
  0.165473565492548       0.660639936867885       0.594398115995077     
 -0.549024786293482       0.584003595289880      -0.383066048594377     
  0.237750225834626       0.108615842085499       0.592588910769033     
   1.63382061279480        1.75948279694696      -0.898680089545135     
 -0.268455131123347       0.561250854573132        1.14333789477565     
  0.679053639830924       0.870578419757882       -1.22468476995558     
 -4.074747896328684E-003   1.00890722623345      -0.637832789321790     
 -0.499486126877034      -0.761036545741968      -0.879207844731605     
  0.386981907605180      -0.135748410818873      -0.277864706516039     
  0.126167397929952      -0.504510428082159      -0.614071549638240     
 -0.206893262244244       0.735081091725864      -0.392610342381052     
  0.491869449236727      -0.998707472417463       3.833917590475231E-002
   1.13255829962789       0.450976029228511      -0.384487951550548     
 -0.238910549831605      -0.493705680531001       0.857586346599821     
  0.529676731620966        1.42742133753455      -0.420430900118382     
 -0.849140292985229      -0.839781550708646       -1.45286086210682     
 -0.804177536139865      -2.646167389421653E-003  0.137648451295934     
 -0.621848442350740      -0.882613340059551      -0.226391250367440     
 -0.293666022297668      -0.288819860491376       0.221408351702599     
  0.451561375702231      -6.931212588850347E-002  4.657161376828883E-002
  0.259697479160650      -0.692206558655629       0.346728623258046     
  -1.32663566404684      -0.232207427014796       0.571802432117734     
 -0.524006669062686       0.441438834640256      -0.470771913306818     
  7.663484214471675E-002  0.177256851983872      -0.533335821137758     
 -0.163389145599011      -0.872108472041903       0.489039054371289     
  0.309706454145196      -0.425262067122020        1.18429422258462     
 -0.592375836257982       0.768136320223370      -0.782579334504135     
  2.194723951952890E-002 -0.766098064630706       3.423131478215913E-002
  0.994965552118602      -0.169837541335360       2.266280559012700E-003
  0.201714024088129       0.277362037720181       0.146056790092792     
  0.310797766408209       -1.05577797767894       0.795657147320931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6183401347056       -8.92926741577543       -44.9653418571780     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2888904637941        21.9149462874826       -15.5261235724166     
**************************************************
     Configuration num.    905
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.032227760320003E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01421138749785       0.149084455397455       0.329062427810372     
  5.134586228326197E-002   7.87656091777548      -7.044527832102700E-002
 -3.879216806836401E-002 -4.434681278402900E-002   8.25297581593994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50145371931390        1.89101884874052        1.99363154761747     
   2.44346003540682        1.70835703611540        1.83541643015834     
   6.38041499652554        5.80622697522307        1.84939399625772     
   6.02933333328112        1.31740945123061        6.19886234439779     
   2.34064308468685        5.69238150478927        1.83453173520967     
   1.96152506070217        1.50001267510400        5.85949956807589     
   6.26255737850808        5.49244209370957        6.12596950216935     
   2.21045380321947        5.46177343743569        5.94313997830826     
  0.173627301339745        3.53226703571149        3.58037332804023     
   4.20946627821649        3.62831096857286        3.86089528650045     
  0.286875052408588        7.44761894348018        3.81769336980820     
   4.26265683486038        7.59285247077452        3.84317667407082     
  0.193287995604284        3.41098601426334        7.86247292429783     
   4.17181754852699        3.50739879833104        7.98919737624138     
  0.219304784486073        7.42981399775400        7.91253593703465     
   4.15759716811875        7.47224956759142        8.03445170545838     
  0.681244005388805        3.36008575742739        1.71581968390617     
   7.80343093458977        1.73257773322397        4.34506125436017     
   6.27348218993925        4.03049385122139        3.61456759149495     
   3.81091721380615        3.71431091947303        1.74195804235375     
   4.35534005575863        1.66986391061498        3.57997339466923     
   2.00069479710280        3.30743811336481        4.19711736636820     
   7.90619166710335        7.93845233878001        1.84418463552626     
  0.425349087096500        5.40075962308676        3.45519537819397     
   6.38087815311507        7.44560289399454        4.65143441133418     
   4.51550401843380        7.19335604191497        1.72118746376167     
   4.10528684184407        5.62513237948245        4.27837341756419     
   2.23888012781013        7.73658996348877        3.37948566025757     
   7.92366752516696        4.04470377788835        6.20765043734255     
   7.74079551051896        1.66859816843405        7.92865356913119     
   6.52083881188707        4.10918170404791       0.279244356342537     
   4.75312695716043        3.28597504205616        6.23533958373488     
   4.57498122683185        1.62147663314080       0.341706352333784     
   2.11986902190085        3.39713554796444        7.34086581602721     
  0.634496404164877        7.26080783300447        5.89975786943755     
  0.708819639419738        5.61945979209603       0.132024844972536     
   6.15652312844774        7.30681472421097        7.80319828791656     
   3.77933541035164        7.86397014876339        6.07027618734686     
   3.86462332262491        5.47120877026516        7.71939378560324     
   2.17104430552960       0.239210567938547        8.19897239806400     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.752216190347     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.29687834770955       0.442647518397686      -0.230108121685267     
  0.308331269169884       9.373350807365088E-002  3.487230691826357E-002
  0.771295813144990      -0.508925393751298       0.450976469642380     
  0.447403822743048        1.06449136749101       0.191345260764517     
 -0.243986795591036      -0.695968955736380      -0.241558834802149     
 -0.316009557786615       0.377701726446034       0.262789720906031     
  -1.00143324421818      -0.570271642818689      -0.482704464692736     
 -0.220649327230183      -0.745258831934101      -5.388175925257844E-002
 -1.962842761581318E-002 -6.180563564330303E-002   2.29323908780123     
  0.279272391212573       0.268966533267126       0.457841525027058     
 -0.559292995592573       0.169323086466531      -0.424985490588185     
  0.190348863207259      -0.356125845708759       0.691250837599975     
   1.73683684922861        1.86933036107143      -0.668610399647076     
 -0.101038063434465       2.243671032548091E-003   1.43456692224959     
  0.650030325953603       0.817977127531200      -0.723903138151080     
 -5.227257671054059E-002   1.04429010679042      -0.380275322093741     
 -0.286646356506942      -0.984719183942755      -0.913963765883356     
  0.386767424634460       7.765852328127915E-002 -0.270298638875772     
 -4.052533961161230E-002 -0.600762584001362      -0.542575833032324     
 -0.118320723855501        1.03930323647929      -0.378942842689307     
  0.465206326044916      -0.340223267271059       0.206551413177012     
   1.35558899989821       9.323108919763388E-002 -0.254762314839805     
 -0.189680456444845      -0.454431648889991       0.540435035332461     
  0.403883735117781        1.97393839122127      -0.229531671844923     
 -0.785572209893776      -0.805163273421492       -1.29015347479476     
 -0.577789978292905      -0.282603714372642       8.688100800373556E-003
 -0.525628022579049      -0.331267529326973      -0.244484025601526     
 -0.376661458833321      -0.232036209535026       0.272713277183979     
  0.404060739224663      -8.912982420648061E-002  1.324571902320633E-002
  0.251511927651003      -0.833610169616366       0.156525030469241     
  -1.61490202901264      -0.202513141745756       0.488940741667054     
 -0.210303641679558       0.231946911013125      -0.974574888734695     
  6.209409983143073E-002  0.406985348100925      -0.723062679913589     
 -0.231432290617405      -0.844788996397606       0.495079366249399     
  7.291856206791372E-003 -0.288555259471824       0.789983682551972     
 -0.364813912922440       0.636754911820431      -0.644759182023349     
 -1.595428321241563E-002 -0.789689581960143      -0.107055732629364     
  0.983364807436942      -0.159425253967737       0.146157470019261     
  0.199161777032961       0.603409719827843       0.146966846572658     
  0.204625528486532       -1.01492409062263       0.706414430603368     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9803359891477       -6.83102766923576       -45.6028461284588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9331938495768        22.1043880994548       -18.0748149716879     
**************************************************
     Configuration num.    906
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.032227760320003E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02326625912683       0.152306427880591       0.341736137897363     
  5.129384397532791E-002   7.87398070805690      -6.287793463412390E-002
 -3.877630012600120E-002 -4.432867271337448E-002   8.24959993490199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51105502241794        1.88364638211724        1.99483769518528     
   2.45831642246668        1.73060899502711        1.83309822902633     
   6.39829836080483        5.81068613485401        1.84123189908743     
   6.04049742700670        1.31031432100790        6.20682657280519     
   2.35899454383919        5.69360537681641        1.84555906513586     
   1.95246291249033        1.49960929027160        5.85845528584886     
   6.27588014151058        5.50077958315207        6.12495413416872     
   2.23656186796312        5.46822702287764        5.94311646799018     
  0.168766381949735        3.52634993469732        3.59504090350491     
   4.20440909759617        3.63262664443970        3.87425751098035     
  0.297525552951875        7.46113431767856        3.81709856979727     
   4.27177716168033        7.60399593861761        3.84241606447969     
  0.194264197275870        3.41832576057035        7.83912792490957     
   4.14242676805443        3.52847619135672        7.99953893791786     
  0.233503030264463        7.44023801349345        7.89555854483061     
   4.16414488037328        7.47169175837428        8.03001665722241     
  0.631766685237414        3.35971679148245        1.68794387847882     
   7.83500431931447        1.70707144691444        4.38652808628602     
   6.27937372479820        4.03668755885215        3.62040987759417     
   3.78225119895461        3.67963244921696        1.73496839249701     
   4.37284169123038        1.61975693557751        3.57442482454728     
   2.00556755027976        3.34713352474514        4.19046491454790     
   7.90175165982464        7.91455521971196        1.88437384399335     
  0.457294747598376        5.40966845116553        3.42682690014737     
   6.37771344426213        7.42634467290364        4.64127117560170     
   4.47874126906573        7.19815656910925        1.74153343281001     
   4.08432108254567        5.59274961701661        4.26414246445685     
   2.24575127477637        7.72477314072464        3.39056804008218     
   7.92360257895045        4.03058938879441        6.22901237607238     
   7.73856197758908        1.66522407574783        7.96284488263930     
   6.52555082876432        4.11084350265236       0.309825686314660     
   4.72049005665985        3.29707911672748        6.27332690247147     
   4.58096782253926        1.61129997506292       0.353642245023183     
   2.11735413932981        3.37712726447503        7.33581877673147     
  0.680250219368575        7.24048775679397        5.94984860761812     
  0.694058970717503        5.64385459498332       0.104346968698894     
   6.19434168742068        7.29804099837082        7.83116751415312     
   3.79986379096573        7.84407328845922        6.05235705229297     
   3.87464848077678        5.45201781632269        7.73260593093651     
   2.16715550655986       0.240576486234935        8.20021738517926     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.955904531096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20956819808470       0.535392098484364      -0.320488131010340     
  2.962540314816983E-002 -0.201473942946144      -2.283487158141624E-002
  0.814343841736584      -0.412900110025759       0.551673612263763     
  0.245266181881681        1.23857772494682       0.235271482416671     
 -0.496652321870273      -0.602785677223307      -0.290448776862268     
 -8.740825215905092E-002  0.417823490357286       0.226865801336985     
 -0.994594364467737      -0.736947013762958      -0.353602906739990     
 -0.232569274120662      -0.874340022766458      -5.537319169275952E-002
  3.418108261066613E-002  0.204045976855454        1.88723662305894     
  0.378309837578737      -0.117235291680214       0.328356016196850     
 -0.616234093400174      -0.242996333563029      -0.517695440902064     
  8.859874486610728E-002 -0.971346375274548       0.738688390445984     
   1.44291866238448        1.82932942107860      -0.255887854537118     
  0.156134410059473      -0.500659001024233        1.54093857546058     
  0.541557926132460       0.705018680371788      -3.285302169366167E-002
 -0.104551002541343       0.952176602311713      -6.003961106047560E-002
 -4.102920659447552E-002  -1.10898631673725      -0.901994018217195     
  0.360902683949974       0.195563018073129      -0.143500384748279     
 -0.100101108489987      -0.672487044239971      -0.356091318613997     
 -5.249003818637696E-003   1.27482408729556      -0.200284956969753     
  0.432037516021226       0.455286836859019       0.288668126499504     
   1.37735780061802      -0.205214521914175      -0.155971401826296     
 -0.109424163192275      -0.346967660208367       0.133202061856782     
  0.196267147892482        1.95451921976997       7.561549399309034E-003
 -0.526073388392914      -0.634061788920563       -1.02003926975923     
 -0.341545503366422      -0.455559734290603      -0.143936332698789     
 -0.407632268744116       0.235946992647233      -0.239645684833073     
 -0.440073773310692      -8.522581209838012E-002  0.337606180005203     
  0.331586627577083      -7.857451624820175E-002  1.163036572826652E-002
  0.253746779237248      -0.833088774821128      -0.108666154336034     
  -1.50092873445725      -0.251399731113961       0.247580648838824     
  0.136694364957589      -7.633568604791499E-003  -1.44909885434076     
  5.773686236828966E-002  0.513745311781699      -0.825809471978876     
 -0.293204017465900      -0.730229076067496       0.480015749935332     
 -0.332204113663443      -6.379962020770868E-002  0.284965971649060     
 -0.132270398861025       0.442494141732976      -0.505808963749565     
  4.428754223020291E-002 -0.713929189534017      -0.261903574900485     
  0.876381624978750      -8.245903773722914E-002  0.253272634941255     
  0.143775900000519       0.918780487477027       0.124201922160022     
  2.716643878276413E-003 -0.933955277336074       0.558698968851432     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.1943996339475       -4.18226838193070       -46.8384939331575     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9623539171835        21.4548249271069       -20.2216538229699     
**************************************************
     Configuration num.    907
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.032227760320003E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03205454644763       0.155454736599526       0.353157517757278     
  5.123841379591570E-002   7.87161114544982      -5.428687033027750E-002
 -3.874674910347462E-002 -4.429489028437499E-002   8.24331299899720     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51757419030039        1.87648284562002        1.99487919384646     
   2.47378437698884        1.75283916856135        1.82898051660103     
   6.41678587094216        5.81505102500520        1.83339628638650     
   6.05101685533019        1.30477895599055        6.21252580157930     
   2.37707872826082        5.69588886642029        1.85639746591187     
   1.94465069563179        1.50103508382921        5.85702776596452     
   6.28587839532528        5.50756513168126        6.12118082873831     
   2.26202562381501        5.47332526536993        5.94133044703055     
  0.165743051960646        3.52146719160927        3.61862899204900     
   4.20052394393534        3.63506174069031        3.88834793146587     
  0.304592458386374        7.47299430674959        3.81454719450950     
   4.28123561986130        7.61134691335953        3.84634041575611     
  0.202477130766484        3.43272287247585        7.81349795481744     
   4.11505257037351        3.54823385707074        8.01359347714115     
  0.250817206587129        7.45689036383446        7.87888702917054     
   4.17142182506347        7.47460383180802        8.02417332457094     
  0.584234095722775        3.34510395165305        1.64441802880949     
   7.87449179994572        1.68449667377778        4.42389848353574     
   6.27796996716466        4.03499705226143        3.61955059370699     
   3.75552359071252        3.66742819395824        1.72978314296103     
   4.39547587098880        1.57569438915693        3.56997938154535     
   2.03814463156238        3.38411605664208        4.18218880319263     
   7.89827386965672        7.88701032366157        1.92882775190449     
  0.495200124316930        5.44605114667236        3.39764409904846     
   6.36679872778446        7.39666604764910        4.61218014525078     
   4.43491923663249        7.19747251543976        1.76391075720130     
   4.05674857682810        5.56527305089217        4.24450154960257     
   2.24281461633342        7.70817337996302        3.40738705348913     
   7.92631532737369        4.01514822390365        6.24814483155181     
   7.74341749143895        1.65249791475186        7.99417218573971     
   6.50735578652454        4.10741805286855       0.343774013939176     
   4.68987018721189        3.30530650222655        6.29049597339157     
   4.58818398267878        1.61685670163091       0.352784202071854     
   2.10853322401266        3.34768171286975        7.33300596712276     
  0.721623616499555        7.21992425688315        5.99895147599393     
  0.676646428364452        5.67213899339267       6.817892864681047E-002
   6.22783672278660        7.28072492943510        7.84864423838910     
   3.83007404923645        7.82849074081011        6.02852106504180     
   3.88858473339900        5.44280617722642        7.73646677013189     
   2.16418800972890       0.231711113579707        8.20460777308999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.218190593630     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04639057687181       0.669673466192184      -0.385029803120003     
 -0.281132323906321      -0.529361064300749      -1.417328093685094E-002
  0.815179252294050      -0.357628650516062       0.668537209182682     
  7.302981953242538E-002   1.32625368968904       0.226613509509108     
 -0.711594792301135      -0.438153797563574      -0.279670666195752     
  0.145045260747882       0.404347342859909       0.140975793296398     
  -1.00527242904297      -0.875571887790535      -0.222862713195523     
 -0.210733400285342      -0.985761940379066      -0.102362748231036     
  0.186007782945177       0.534734376941459        1.31821086506875     
  0.469627450989448      -0.421162353202704       0.242829956330238     
 -0.647609332423609      -0.656435186315393      -0.682292666924141     
 -4.643578443512542E-002  -1.57890541244587       0.722648010228466     
  0.744533240597302        1.66029643940571       0.321608003218040     
  0.545376748252683      -0.899931234842593        1.29100802883439     
  0.399623797459334       0.463246130980927       0.664706742402773     
 -0.139292191002902       0.780701144118786       0.216044390193641     
  0.177535623575408       -1.09320528581905      -0.721596159987730     
  0.287772231217064       0.243600026956067       3.654740043664784E-002
  2.202070391309476E-003 -0.696129400206169      -0.130584085673555     
  0.107994211626992        1.38212020963489      -5.853303598612832E-002
  0.398982130402273        1.15708333277467       0.278031784439131     
   1.06526022093536      -0.434727218515208      -0.105234966415988     
 -4.742447498302322E-002 -0.150484914236500      -0.301920934315991     
 -6.568376988576038E-002   1.57638484954327       0.262883018503635     
 -0.187522849742958      -0.358687177162942      -0.684991819165042     
 -8.439397730333754E-002 -0.499227325520710      -0.305877891713503     
 -0.272629701896969       0.735676410813083      -0.185462185325030     
 -0.431593674569743       0.152495335251916       0.391669563176875     
  0.273328519913328      -5.663157055788263E-002 -3.662791120265538E-002
  0.224590802766599      -0.681257856593096      -0.407025545912112     
  -1.05403339247211      -0.356099667675601      -9.133923223874625E-002
  0.345231306731993      -0.163047557532458       -1.59794433079586     
  1.741098106022731E-002  0.456035637212744      -0.840662069429698     
 -0.211744839306624      -0.526872681673439       0.469468791818666     
 -0.614996227598433       0.207280300331158      -0.203256121858360     
  6.331678985062220E-002  0.188480382531262      -0.345797522772225     
  0.267024797035252      -0.543068388713937      -0.379852999365326     
  0.718473757002426       1.054257274349222E-002  0.381700220994633     
  4.388155097764530E-002   1.16797591633799       9.256097388571416E-002
 -0.333904386018841      -0.830247324142234       0.373385951537939     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.8995042289880       0.449019178132050       -48.4278788201008     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4275535864422        19.6912220053754       -21.5390998713428     
**************************************************
     Configuration num.    908
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.111292286703773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03914870416552       0.157751287491156       0.360876168415398     
  5.117886216708873E-002   7.86921216966332      -4.485326630173522E-002
 -3.870870650449402E-002 -4.425140037136410E-002   8.23521949288526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52052232768574        1.86957382741435        1.99075761271120     
   2.48733600089342        1.77411318463331        1.82321590084763     
   6.43509782365007        5.81916901976204        1.82361066795267     
   6.06104001506997        1.29870124015681        6.21404235580672     
   2.39368688828909        5.69732487415830        1.86560081049839     
   1.93742744433698        1.50349005023718        5.85389468503448     
   6.29227691027171        5.51253437721992        6.11311360581464     
   2.28622152652798        5.47690636958408        5.93901881637627     
  0.163498079321109        3.52185311291819        3.64599164404443     
   4.19864075478500        3.63566095054302        3.90434278857992     
  0.309923298608801        7.48061720580496        3.80953517231091     
   4.29000073883248        7.61224123536232        3.85269811209459     
  0.214110781960695        3.45531017303101        7.78786423030201     
   4.08910895760978        3.56246060752074        8.02938297635083     
  0.270670904098180        7.47481974909654        7.86406078760009     
   4.17729276738744        7.48003730294128        8.01705494694813     
  0.544443777845327        3.31742766930744        1.58843766365151     
   7.91568711544809        1.66158292830220        4.45445888703603     
   6.27493718930103        4.02333562336087        3.61143485976046     
   3.72648729245240        3.67218804807016        1.72493684456945     
   4.42268002696731        1.54926994735345        3.56430299976682     
   2.08869621037895        3.41541750673459        4.17240446074494     
   7.89149570990216        7.85743904748472        1.97105740340612     
  0.539327916798468        5.50383981728346        3.37478578799729     
   6.35128954808423        7.35820778623273        4.56887141207522     
   4.38727487888800        7.19198277966557        1.78749930969716     
   4.02281391777893        5.54779621678921        4.21306080300294     
   2.23194648574572        7.69095938666863        3.43084186758056     
   7.93354723864196        3.99839282188242        6.26194631562925     
   7.75138685176978        1.63428932798011        8.01776216624432     
   6.47482393196627        4.09807773656988       0.369577777948259     
   4.66227078565208        3.30740111240760        6.28262365595387     
   4.59333488722227        1.63846973783800       0.339326109112047     
   2.09283198743072        3.31400335013970        7.33449187843092     
  0.751769889839088        7.20433273256014        6.03686411703664     
  0.655963177578024        5.70246429959225       2.680878615560972E-002
   6.25329403298053        7.25074328568217        7.85433816851234     
   3.86686009196972        7.81258084735237        5.99988720454532     
   3.89659589457425        5.44969088735099        7.73596673466436     
   2.16284804375583       0.211222032346273        8.21327228759689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.396274704181     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.860534996841233       0.750397609494180      -0.407832458463324     
 -0.551542322647931      -0.923195377106866       5.981656271457199E-002
  0.728793481474059      -0.280967271771256       0.754917076987845     
 -7.035507089135430E-002   1.32748073874242       0.170081103092513     
 -0.848597221326553      -0.164045280143086      -0.253076050115614     
  0.365512531272146       0.282763312070673       1.556266373502540E-002
  -1.02800345081681      -0.924150190556878      -9.282229449083537E-002
 -0.216603255690366      -0.977451508741550      -0.190525755638825     
  0.406585350111374       0.760054285755097       0.731196366164218     
  0.582479352880844      -0.612383642327133       0.201534627474972     
 -0.641328104154759      -0.993307267394530      -0.859645647563920     
 -0.188094636818023       -1.94647795732366       0.629268139759203     
 -6.228306587950826E-002   1.31797107645578       0.916721048725573     
   1.02262355872819       -1.06818732090486       0.648871362147426     
  0.206350383905487       0.125897729476234        1.27092467455678     
 -0.137904794496797       0.633960482094274       0.430405823430626     
  0.339591966492178      -0.914430340251720      -0.234094321496649     
  0.174653077218448       0.465561249601125       0.178151977399103     
  0.102722866320157      -0.647219834480756       8.796216552117590E-002
  0.247032713113108        1.37028345559161       1.573854954097034E-002
  0.344784921431731        1.59047835669602       0.224719391157133     
  0.567566196672860      -0.605795516941012      -7.970863404802914E-002
 -1.952629186127842E-002  0.106090083443543      -0.644850364684857     
 -0.391318357477429       0.797601254645380       0.500617076377015     
  0.119597800438811      -7.326492130021672E-002 -0.324415056314741     
  0.214719501940433      -0.422699174440572      -0.475173480417370     
 -0.106824622138026        1.02662738442865      -9.112112637123462E-002
 -0.280598574120560       0.459601468043635       0.407808185657229     
  0.213352808108897      -8.815241504086701E-003 -0.274943835516520     
  0.159375574601811      -0.385490101563785      -0.703420619421479     
 -0.587378832420778      -0.414348803787163      -0.408248542777984     
  0.376320478782872      -0.178705315622556       -1.34988241402091     
 -3.735313246078804E-002  0.214892449593770      -0.790913250024088     
  6.150328398720614E-002 -0.267285896885669       0.465010472902794     
 -0.748175879554799       0.438589883245350      -0.671117357379508     
  0.237784365304890      -0.225901616381457      -0.144948287866520     
  0.316650621865029      -0.285506432166825      -0.478629212339409     
  0.512330796790245       0.127558051643955       0.539947203676082     
 -3.042373407628098E-002   1.17300817577775       6.577544017224356E-002
 -0.508584392105221      -0.675068545417317       0.185109013198628     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.0441896291954        5.03220209864265       -48.8166866295972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.36811033655598        17.2289984369444       -21.5452750714557     
**************************************************
     Configuration num.    909
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.111292286703773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04391394005072       0.163006096363330       0.364563131903152     
  5.111151581996434E-002   7.86614888270852      -3.467122068886554E-002
 -3.866996475277171E-002 -4.420711119403576E-002   8.22697724307091     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51892093092179        1.86567550303645        1.98262657603882     
   2.49901999612070        1.79433570048230        1.81575701801346     
   6.45208429699626        5.82508051165704        1.81197838440021     
   6.06894920450969        1.29574180094659        6.21272014529128     
   2.40743321986161        5.69891982678947        1.87462607383729     
   1.93042700456678        1.50516573148080        5.84849943887536     
   6.29606855431279        5.51924721257882        6.10210777565575     
   2.31028910402246        5.47944614848583        5.93554020281856     
  0.161841019560988        3.52529524544508        3.67484208292962     
   4.19916714957375        3.63402697668333        3.91963665749740     
  0.313792884140922        7.48402391184446        3.80198120954413     
   4.29620461838810        7.60466333196687        3.85983028165051     
  0.225172006088530        3.48287018248862        7.76356574642930     
   4.06690300049969        3.57243625179205        8.04632127742662     
  0.288597766266904        7.49091117140600        7.85644851307736     
   4.17867733478941        7.48854975883490        8.01009636425328     
  0.509226613349979        3.27893857480148        1.52676200768633     
   7.96155404134838        1.64812359467032        4.47645932569996     
   6.26891933191619        4.00419555927197        3.59952125134532     
   3.70364542538295        3.69669660998668        1.71696522229467     
   4.45603876390127        1.55332507521864        3.55976063600805     
   2.15070068689676        3.43529464436412        4.15961110816499     
   7.88305258617055        7.83379187519540        2.00616382680068     
  0.579088263745555        5.56699978268518        3.36179741536851     
   6.33712336559968        7.31949010266061        4.51585669435818     
   4.33798804431770        7.18467217584386        1.81193595555379     
   3.98746939119996        5.54244599352976        4.17528298636727     
   2.21926563289980        7.68057217274309        3.46205170535770     
   7.94480152863781        3.98248531888458        6.27060066949645     
   7.75890316992207        1.61589490854223        8.02563517934202     
   6.43593818200743        4.08729710145745       0.385904657909005     
   4.63827850169074        3.30462505538831        6.25202159240680     
   4.59937640641401        1.67311151595348       0.315747787144514     
   2.07344962340316        3.27964485532189        7.34093569294957     
  0.769836931940679        7.19330117327998        6.06002733094934     
  0.597855722348942        5.68496403969400        8.21280494183655     
   6.26948773937221        7.21566555880884        7.84616321018703     
   3.90673530751329        7.80060766765755        5.96919626645225     
   3.90283725808126        5.47396086589107        7.73565522544891     
   2.15809396227936       0.176990105560499        8.22723022114856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.397860298450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.703050680520051       0.856909455107863      -0.373902252925846     
 -0.728891418451484       -1.24026014518152       0.162700198701118     
  0.568336256686411      -0.266606460082723       0.827536943546253     
 -0.188314365560480        1.33280014399575       3.831650940090067E-002
 -0.942698179459968       0.156224502423814      -0.249351485380672     
  0.538102212075619       0.132988267669339      -0.141997205218017     
  -1.03474592456230      -0.944074632896754      -6.220590891777416E-003
 -0.269399424693355      -0.877341359019348      -0.256147461267070     
  0.570510006334844       0.782395711865734       0.275866125203048     
  0.767523518564425      -0.645458941649660       0.198888037100697     
 -0.627720751844342       -1.14766609927110      -0.936003023447844     
 -0.270179503669992       -1.74364669827491       0.444561984760364     
 -0.789828261434530       0.886804334268813        1.45508516569063     
   1.50642475943959      -0.952564198965754      -0.244592221408354     
  5.066430761952986E-002 -0.261576406177885        1.56536291446838     
 -9.871264251121185E-002  0.499452217035352       0.555191781801401     
  0.508311276545833      -0.664517810828386       0.286671791922553     
  2.663475172184972E-003  0.701643965977916       0.282664559610547     
  6.721655735795748E-002 -0.513383592848967       0.242443404643261     
  0.328201440687799        1.15932111895936       0.111328343708270     
  0.216673493040150        1.42408845818869       0.183316419773273     
  9.980410582167111E-002 -0.687193534589205      -4.662773355466753E-002
  4.691247260916261E-004  0.343834542125808      -0.927088425277847     
 -0.675025444312626      -0.104565860909910       0.676702353952141     
  0.331678717083628       0.149216468089017       1.029180537258402E-002
  0.554078491267734      -0.235310734899982      -0.612582525742533     
  7.182340172636027E-002   1.05382511872363       2.201830003913658E-002
 -2.421210097310155E-002  0.753726461298950       0.368477866259514     
  0.136969667530742       9.065706026568804E-002 -0.611359260420791     
  7.617491691222664E-002  1.906296168899688E-002 -0.919838565617608     
 -0.215631754802270      -0.393818460526936      -0.652053637980575     
  0.300852550345300      -7.021148689232486E-002 -0.862002322473381     
 -0.119071298750141      -0.102397738039046      -0.666891670978483     
  0.468905874439553      -1.295716385336318E-002  0.451494280619094     
 -0.762694266747060       0.596146125771183      -0.988830081514738     
  0.355810860877773      -0.757932689033031       9.633516399718375E-002
  0.264490115554316       3.625104693593714E-002 -0.471701058530347     
  0.290639826579185       0.220261677481034       0.712556273361647     
 -9.163750890782081E-002  0.839831928464878       8.930303943708499E-003
 -0.535907686204688      -0.432951195341430       3.684090445296059E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.8825194418802        7.83910542925861       -46.4675749483374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.50752685815160        15.0294197169010       -20.6751870202717     
**************************************************
     Configuration num.    910
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.111292286703773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04377410544252       0.176296510319616       0.369177485109813     
  5.094552580732069E-002   7.85884195335255      -9.237654024163607E-003
 -3.858068039109254E-002 -4.410504221802412E-002   8.20798212847753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50025662914963        1.86315961075748        1.95365432080686     
   2.51760739467308        1.83556089052188        1.79566158079716     
   6.48504234767950        5.84016664963548        1.78108747981684     
   6.07663743413069        1.30123601301498        6.21015182418958     
   2.43114661090056        5.70517678827270        1.89481145649464     
   1.91167255178150        1.50742541497109        5.83367079347606     
   6.29139292265285        5.52931391113647        6.07387131643688     
   2.36570929087112        5.48093440876741        5.92293913614187     
  0.165965655037994        3.54402531383868        3.74293255128892     
   4.21096284834727        3.61634184521424        3.95552341828505     
  0.307972154187906        7.47712664462606        3.76911718244886     
   4.29815618420501        7.55574399270569        3.87577203124230     
  0.234109571613456        3.56181077779366        7.73402837126186     
   4.03608259243923        3.58395937951687        8.07254237358051     
  0.330373962369886        7.52337745907387        7.87260445688989     
   4.18750267040516        7.52073271488601        8.00437003345098     
  0.451826052737619        3.15480216832385        1.41048351348462     
  1.243652802253964E-002   1.48193528747970        4.16347975855599     
   6.23366613173097        3.93797381792979        3.57296201583063     
   3.67079072175564        3.82714549160519        1.72058577326780     
   4.52843293187887        1.66204477638129        3.56379383465497     
   2.30232155185688        3.43569197026905        4.11776758716634     
   7.84499906856605        7.81382072708322        2.03613648088044     
  0.620127119176784        5.67559953726811        3.36368723363758     
   6.33221072930973        7.23380008231413        4.40228425772418     
   4.26902113348353        7.16437190073031        1.85836571498640     
   3.90565774687890        5.57658811475362        4.08051999249964     
   2.20560189044303        7.72492780383342        3.55205406667468     
   7.97110286555933        3.94476723705811        6.26190286150553     
   7.77982748914286        1.59354190848619        7.97920608378103     
   6.33984049585082        4.04108706861878       0.370143413633213     
   4.58653057862764        3.28917506819692        6.14051566418585     
   4.60838163516598        1.74943001747560       0.243354186160287     
   2.04849589491659        3.20223089205214        7.38107217121744     
  0.773824028577223        7.18263613736965        6.02908979534174     
  0.586948702613532        5.68593612549064        8.11021680896345     
   6.26718122243013        7.13944512300112        7.79070094292300     
   4.00855800227019        7.77791290471450        5.90969833455704     
   3.90488704280841        5.55550395921340        7.74368369162988     
   2.16102727979872       8.161888739985497E-002   8.27592502404109     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.955431454771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.625871704941263        1.36128205734080      -0.129798094957491     
 -0.780681296007463       -1.31456804679432       0.507839904636158     
 -6.109519211260656E-002 -0.638857502593926       0.948034871679450     
 -0.223982276676519        1.40208203203221      -0.478275948260116     
  -1.17553036467370       0.986769699217330      -0.313321370239937     
  0.696297867922802      -0.149666292446792      -0.594726276521893     
 -0.876263532990987      -0.967333611114289      -1.183928723093886E-002
 -0.621611532353646      -0.432988962587712      -0.208768683920699     
  0.510859122806570       0.394129908246872      -0.279978131864373     
   1.39109234888300      -9.825648744719116E-002  8.377403924362965E-003
 -0.438239851372368      -0.260883324236697      -0.402572038981198     
 -0.332357566473311      -0.129144195266034      -4.604385047373535E-002
  -1.39302663461141      -0.147039565834646        1.70322825061217     
   2.08793948050771       9.528417787136329E-003  -1.67509526083754     
 -0.120980048572146       -1.39350351501140       0.727522065541003     
 -4.715349338579686E-002  0.231242050367385       0.538536806965691     
  0.712035893724864      -1.378875712293816E-002   1.11647552536287     
 -0.460996376044937       0.521221768759200       0.141897204330575     
 -0.194050313136005       2.815756132787686E-002  0.269935865953688     
  0.566339048620424      -0.297133265491693      -3.106406192909278E-002
 -0.117051908076545      -0.531610017158033      -8.821851496580149E-003
 -0.798516229673567      -0.617996798240705       0.162284472133452     
  0.287591645061596       0.489749175515137       -1.17967654636507     
 -0.752228706436418       -1.80392043626306       0.584481505448709     
  0.403117520655719       0.446805817939684       0.347735695883009     
   1.29376765284611       0.410449906700524       0.133323087508401     
  0.453587083329669       0.419016437385151       0.402957168094187     
  0.290159201361717       0.909692104011795       2.323727693398449E-003
  3.053382734289667E-002  0.439597191786526      -0.910415782594657     
 -0.103724624885387       0.609240735785637      -0.947786303731853     
  0.377337573302315       9.690282797968198E-003 -0.695681679224283     
  0.157418376830391       0.345616293896433       0.138428173447082     
 -0.273074753801266      -0.696807443817656      -0.140931460923209     
  0.973373246908307       0.456589736299972       0.451764198925285     
 -0.598871707000270       0.670766186198260      -0.505571303368178     
  0.216161352533927       -1.30567183801377       0.561020283019563     
 -0.122326496876544       0.739389684801772      -4.616228538271682E-004
 -0.151735986845500       0.308571805825027       0.270024779657263     
 -0.183991245648815      -0.409273031774457      -0.216374539331799     
 -2.778886799299037E-002  5.691662154984517E-002 -0.205100937383705     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0397504374849        10.9639719715350       -33.9885924431441     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3881471112700        9.19476271923224       -16.7246011381364     
**************************************************
     Configuration num.    911
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.111292286703773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04044217988343       0.181620863320262       0.372680421072309     
  5.088617051201644E-002   7.85813611591723       2.504403176481269E-003
 -3.854035297346221E-002 -4.405894032350660E-002   8.19940253061027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48857004298619        1.86669021902657        1.94121519935724     
   2.52251943749008        1.84955638123562        1.78805597731187     
   6.49649916303959        5.84614028681396        1.77246603247609     
   6.07659757734972        1.30934883753999        6.20999717800541     
   2.43650918152713        5.71051349134904        1.90310200752435     
   1.90618298064601        1.50684851739671        5.82679978056677     
   6.28353261118722        5.53083231760786        6.06394996241522     
   2.38527920742704        5.48041732820962        5.91751003323445     
  0.171826377035598        3.55508170167445        3.76713244832969     
   4.22497017907287        3.60614321372251        3.97067408892290     
  0.301187247934144        7.47263945106767        3.75313389416391     
   4.29589733664236        7.53466229320971        3.88280866115716     
  0.226404838130744        3.59320542235297        7.73476893913427     
   4.03552099703619        3.58585137044686        8.07251728762837     
  0.348072968117850        7.53037216798009        7.89030035723735     
   4.19035589510809        7.53970351791311        8.00779369828006     
  0.446368508770545        3.10443415551230        1.39337985122507     
  3.557729225455725E-002   1.49990328727537        4.18602684081012     
   6.20891843707535        3.90965202025582        3.57194426527660     
   3.66220282719884        3.88316239846526        1.72406098747563     
   4.54683279312985        1.71571576516859        3.57292129051030     
   2.34446547008588        3.42170829844213        4.10241457768613     
   7.82791139264465        7.82272663535894        2.02943961225254     
  0.611064935655928        5.67727086948463        3.38028715477652     
   6.34389012435496        7.21243271703153        4.36704432524082     
   4.27739342058200        7.16047745268787        1.88139463848998     
   3.87920910987277        5.59117628062915        4.05423543668483     
   2.21165506089523        7.77346187416577        3.59366523488815     
   7.98055338624240        3.93945868221619        6.24640604106659     
   7.78068262656289        1.59610348800916        7.93877646640208     
   6.31551209540820        4.02128611112297       0.345096802843801     
   4.56330095945498        3.28992723087243        6.09681048968867     
   4.60370312444309        1.76399823469788       0.218894989239160     
   2.05364213614891        3.18559623959389        7.40819588449323     
  0.761328832479600        7.19452828118839        5.98715000025505     
  0.590877289050886        5.65410752807032        8.08349879383955     
   6.25367096946529        7.12099730499718        7.76361250273100     
   4.04451928280043        7.77309917050691        5.89337289242047     
   3.90101044843676        5.58457847755320        7.74802289458408     
   2.17498607625559       4.639200207620079E-002   8.29691563974857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.837041661456     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.660665178769534        1.52020431144946      -3.179513741353374E-002
 -0.753762052052171       -1.15491324625269       0.627783576353595     
 -0.281836977212120      -0.828752468410522       0.936386449868859     
 -7.532539260852468E-002   1.40699715083005      -0.657933918716631     
  -1.31176287629915        1.21186041774828      -0.360187921461722     
  0.648578538629575      -7.579311614856114E-002 -0.646651169103412     
 -0.748299842299688      -0.968019211554465      -2.575740427053394E-002
 -0.855843686896718      -0.336785399619439      -9.994954441205996E-002
  0.420063592081248       0.209542407357804      -0.444236670948533     
   1.42124800010746       0.210546894063808      -0.141954609717296     
 -0.263886110034073       0.270714750160853       1.877843086497280E-003
 -0.349614645670510       0.321772644606373      -8.280165645223519E-002
  -1.05575705948525      -0.596962057442351        1.34781432831510     
   2.01904725580065       0.431214216331287       -1.83116662672859     
 -0.275437086265323       -1.56750394371859       7.358177520043385E-002
  7.792804032451603E-003  9.315506121198674E-002  0.474848960085185     
  0.611548913923338       0.220954686531920        1.20287557918188     
 -0.623063985779340       0.166326954067271      -9.882897484664926E-002
 -1.729207642579091E-002  0.293311903886432       0.185896841558270     
  0.769883690560286      -0.918373369391421      -0.173809729474429     
 -0.125177509696675       -1.20159089243864      -0.202299531752955     
  -1.12994311036107      -0.541676639098097       0.248974074298879     
  0.469662895116167       0.350739715215513      -0.982411035168722     
 -0.571701733557112       -1.91279669748716       0.382255833389514     
  0.204108216547109       0.515999486223958       0.310954637776023     
   1.42571052342623       0.608276113865639       0.806387926933087     
  0.533572466290936       0.102513317533270       0.582630767810391     
  0.232168023583837       0.672711272846362      -0.247737643010474     
  2.383520212297984E-002  0.574736489987242      -0.617286057024077     
 -7.248052935582831E-002  0.559897726878404      -0.734267349901146     
  0.538807344234806       0.237151499347039      -0.535196194691752     
  0.199282293033723       0.457045784381268       0.439460253102801     
 -0.254732635683867      -0.751341000261573       4.745409317355467E-002
  0.737278124888014       0.521223718963959       0.383406908802745     
 -0.433882217983570       0.454733365792729      -7.115894748892970E-002
  9.416115210303454E-002 -0.981854731121006       0.634717752592283     
 -0.287110583409501       0.865610223315948       0.235994511278652     
 -0.244551773512015       0.221266445959130      -0.362719752960996     
 -0.212297986979491      -0.847233828692835      -0.290232948086011     
  0.241442235611933       0.190023083284724      -0.246680089749975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1381151930611        12.4958257327962       -34.4030458047652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5989234996202        5.94133286924166       -16.3907560474218     
**************************************************
     Configuration num.    912
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.111292286703773E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03549722800440       0.186885404785944       0.377459889097665     
  5.082798507261998E-002   7.85794702965400       1.471310918568778E-002
 -3.849168132767615E-002 -4.400329939207590E-002   8.18904771066658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47393495525500        1.87300582112639        1.93056047434579     
   2.52456634975094        1.86076396419427        1.78211857429532     
   6.50512581546207        5.85215738705290        1.76768387855219     
   6.07635410084704        1.32081791598478        6.20895813437028     
   2.43978586937042        5.71830948385486        1.91209738528009     
   1.90092287965910        1.50646503623833        5.81932990505678     
   6.27208617556624        5.53242360116642        6.05238946769443     
   2.40119418762684        5.47957045783478        5.91102641144844     
  0.180978701257518        3.56910289650315        3.78483846230618     
   4.24402486508203        3.59732538286468        3.98316724067773     
  0.292511117964581        7.46793782557967        3.73986019106936     
   4.29340694447806        7.51767236550170        3.88962618516683     
  0.214884055709322        3.62413180864058        7.74032110946864     
   4.04163945763255        3.58621886723684        8.06394038050443     
  0.363169419920457        7.53041534208018        7.90706695758944     
   4.19085617546509        7.55998119977076        8.01306245316106     
  0.449243084967226        3.05733176809715        1.39672076971564     
  4.953340574475269E-002   1.52298939158476        4.21161162029732     
   6.17987919059843        3.88828918566412        3.57207999317556     
   3.66493324653695        3.93244676941842        1.72168096001660     
   4.56126838497955        1.75660959437468        3.57726058286734     
   2.36671819950291        3.40223573230170        4.09214505827792     
   7.81506255612964        7.83919634851999        2.01353838080994     
  0.592540021421131        5.65286739476256        3.40028230491744     
   6.36325886456347        7.19972466263129        4.33799861791517     
   4.30745597141067        7.16649192920756        1.90830075464050     
   3.86095373494324        5.60237461361393        4.03749114526878     
   2.21979145196047        7.83165049481633        3.63153710661154     
   7.98852090447468        3.93748393961458        6.22506351880003     
   7.77763576297459        1.60571972883079        7.88743736959453     
   6.29980010536976        4.00771513846233       0.311900632780076     
   4.54227177895365        3.29677188958331        6.05605717375962     
   4.55677280147546        1.72250299909135        8.38717278338645     
   2.06496642821445        3.18034056583814        7.43704266722467     
  0.743289695635271        7.21270144867975        5.94120351087038     
  0.594958592874532        5.61042962842031        8.06292310939733     
   6.23060228336114        7.11731852434455        7.73862948603197     
   4.07313446664096        7.77246562554150        5.88298394340193     
   3.89214374052217        5.60749595015241        7.74828753238926     
   2.23952442044030       6.282261623457555E-002  0.127684956683766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.805941470928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.657238827837896        1.54289580140085       4.664255926917461E-002
 -0.719993523093502       -1.00199050114442       0.753079703678522     
 -0.482336056655618      -0.864027028972291       0.934112598682709     
  9.482021668305468E-002   1.34711952148960      -0.826251729234016     
  -1.32548958876000        1.37220005839390      -0.385860519840370     
  0.570282367072652       8.922609549079493E-003 -0.639008803005935     
 -0.601157432608386      -0.881214550336100      -1.409090801733692E-003
  -1.11782890698439      -0.238528934046021      -2.846388452139514E-002
  0.354168007466136      -4.044055785418563E-002 -0.622336911465070     
   1.10542643562716       0.464737265415644      -0.291364659532353     
 -2.040498077167921E-002  0.611847953908516       0.373582349796187     
 -0.242929201750252       0.723760297570769      -5.023993580648626E-002
 -0.574118828765062       -1.22989901138702       0.847507209199613     
   1.81814129733606       0.773753605293539       -1.85160757037572     
 -0.451303649500188       -1.38289367375534      -0.584381782748434     
  7.211508804591306E-002 -0.153816113456808       0.413595918489864     
  0.399698967651931       0.468594233623287        1.09030930594528     
 -0.771788115461898      -9.132063583075302E-002 -0.411731529903486     
  0.359405247883142       0.541197265025575       0.101207882373637     
  0.936733047300597       -1.38479930696122      -0.285021917304550     
 -9.399261292629535E-002  -1.65367051582689      -0.374193072634861     
  -1.23901630141480      -0.416051092705374       0.255726322409515     
  0.561235696334711       0.141298401206849      -0.643612404209612     
 -0.360121923947933       -1.68869488260340       0.150924505035535     
 -0.121342559167669       0.551193740820003       0.256220662024081     
   1.36181400946652       0.620559663744687       0.953883057344155     
  0.559368493309523      -0.200308980325509       0.706472938477169     
  0.167594051432389       0.325810486240233      -0.523976803283846     
  5.738997504708750E-003  0.727794579132849      -0.117871752633295     
  4.607910835823774E-002  0.410241275122158      -0.373235528037153     
  0.608636131954718       0.411175881946783      -0.325139334028176     
  0.248984342305100       0.548888825377737       0.768252445509691     
 -0.198204857486034      -0.728562658143347       0.166304747049823     
  0.431384811393686       0.558887493213270       0.310877872320802     
 -0.223011180766497       0.117866809113343       0.300545257259301     
 -1.160513772067971E-002 -0.476278604351194       0.713679583294717     
 -0.419794568351129       0.824940466741252       0.396266155970707     
 -0.325483201850844       0.105000729152873      -0.583390826314012     
 -0.176969240432041       -1.03550854020083      -0.312495116617904     
  0.424473996794460       0.258780113030796      -0.266058054969895     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.62894181133501        11.8824229049399       -33.3210153506309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.37107206291104        4.19785207579004       -17.1908300459592     
**************************************************
     Configuration num.    913
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.150530909967505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02762898442877       0.191511128165164       0.381009287722973     
  5.076624865485820E-002   7.85646463890007       2.588745936505628E-002
 -3.843108433726512E-002 -4.393402552773714E-002   8.17615579146558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.45669019420887        1.88161566462248        1.91899489664640     
   2.52364505040402        1.86899558189789        1.77686525833796     
   6.51021142601293        5.85638275167463        1.76282769060566     
   6.07503125776197        1.33428686647138        6.20325085727661     
   2.44078356774517        5.72746450424162        1.91974080219230     
   1.89645490609211        1.50481566616653        5.80813409620373     
   6.25665819131412        5.53193012693983        6.03800076830291     
   2.41448526842648        5.47679315953087        5.90216803394559     
  0.192888321732625        3.58069057101179        3.79875038155312     
   4.26482017715375        3.59017077505053        3.98943897232674     
  0.282235677574720        7.46345416341094        3.72728825789240     
   4.28951983334920        7.50276400086117        3.89312582489230     
  0.196630930981253        3.65004926205167        7.74782534999539     
   4.05413211549107        3.58856186682981        8.04494691212733     
  0.375260829425754        7.52413295431709        7.91722019086097     
   4.19114254843771        7.57517678050703        8.01713710496006     
  0.457381874998014        3.01879193439869        1.41699603286027     
  4.847314691013856E-002   1.54607728334750        4.23238357440316     
   6.15464713500803        3.87603500093008        3.56997299370790     
   3.67858997980074        3.96638150233095        1.70992340159248     
   4.57345287953086        1.77807319720119        3.57296923072698     
   2.37248091761802        3.37547095870739        4.08570630825555     
   7.80747076176310        7.85617473199019        1.99190407598508     
  0.568031704501941        5.60232837154689        3.42008495126652     
   6.38166239611139        7.19356013057820        4.31217587477720     
   4.35177030044651        7.17901695441244        1.93210483641146     
   3.84840366519468        5.60316095325869        4.03064813002113     
   2.22938265586018        7.88967904448673        3.65904479736649     
   7.99074679793344        3.94046349826546        6.20084571302417     
   7.77291967357117        1.62238673489077        7.82517414847210     
   6.24865980415547        3.96049629816645        8.44902039062813     
   4.52366734348497        3.31424226784944        6.02391047980485     
   4.54490968820997        1.71318953425352        8.35499653742910     
   2.07754493827715        3.18753880870914        7.46643430790952     
  0.719029142191247        7.22793336389336        5.89572482101249     
  0.598400432427845        5.56120095626361        8.04941155503242     
   6.19644789703274        7.12094488373074        7.71914157353132     
   4.09444734955513        7.77350726170645        5.87227302271998     
   3.87611627737020        5.61919517570287        7.73901133702342     
   2.32145915977094        7.89969122430225       0.181958660602931     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.834874215565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.642985861370135        1.44594773903889       0.121362060185692     
 -0.652949344414051      -0.862340242439094       0.834575702546987     
 -0.668765926341076      -0.791856001245837        1.00955252735702     
  0.193916481463564        1.24800991849271      -0.980089287818644     
  -1.17076684699963        1.33461937135217      -0.417367849474149     
  0.498992384465978       0.133079639344634      -0.555879436099062     
 -0.459078149067193      -0.744369158791009       6.364661310831532E-003
  -1.38356701215091      -0.212878195181701       3.849068377250578E-002
  0.320159752954895      -0.352531427942895      -0.782432460384869     
  0.553955484254127       0.548492413202039      -0.445463440088683     
  0.239438083444086       0.668084856089875       0.626164075840719     
 -5.000816265159664E-002   1.08033915626534       1.176403429233212E-002
  1.564192576547371E-002  -1.96469475779923       0.314571725625674     
   1.52671076044794       0.922063603017257       -1.78567315646802     
 -0.525434490017682       -1.06286166381631       -1.23940367238048     
  0.151202216837997      -0.466810022635973       0.302695675602242     
  0.104746352240739       0.662327603379798       0.875440494791692     
 -0.837575673682763      -0.133255584808198      -0.683057071565875     
  0.736495320207376       0.721149763588932       2.131489707724827E-002
  0.985985919652134       -1.55167702432732      -0.310769703705951     
 -5.254769812666869E-002  -1.85568561347379      -0.464798978336452     
  -1.10451374316054      -0.278077036350579       0.209579572646480     
  0.560504004987852      -4.708732092247785E-002 -0.261264324680434     
 -0.144975742334208       -1.20015434427213      -6.541763422872141E-002
 -0.407172717865729       0.536355656000074       0.222149954961811     
   1.14885651822619       0.475751519327049       0.889065711888576     
  0.559764420088639      -0.344013277943874       0.699153874233690     
  1.067231480222235E-002 -5.157097661718011E-002 -0.754337313025587     
 -2.355897396420088E-002  0.853835564988849       0.352041317886893     
  0.215842103462114       0.197392739327582       7.716644930115675E-002
  0.580121798124069       0.488421492040702      -0.110020745020159     
  0.307496638229153       0.580039648235605        1.07774872238133     
 -9.031890940898650E-002 -0.576854880325904       0.226151375836068     
  0.143846275785612       0.518802975323973       0.198532172446087     
 -4.217279115602642E-002 -0.183318759868544       0.641169866041166     
 -8.168180358037889E-002  0.224923105243140       0.801723476516719     
 -0.424237566168791       0.739108552938326       0.497228923907020     
 -0.413656237717045      -2.057710547312594E-003 -0.616202263838406     
 -7.340729374250611E-002 -0.967031221042649      -0.267088917078070     
  0.402069989298836       0.274067660112568      -0.271098646411314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.24791293144044        9.70099096532973       -29.4860673964309     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.18912005698481        3.50317242516574       -17.9715950608421     
**************************************************
     Configuration num.    914
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.150530909967505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01993968841859       0.195925958456646       0.382720818584302     
  5.070628007003129E-002   7.85491291812814       3.658665123888276E-002
 -3.837273098783965E-002 -4.386731657098148E-002   8.16374120353306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.43801549547174        1.89194790043392        1.90619888092337     
   2.52153093385055        1.87511603659968        1.77404390359080     
   6.51554377527233        5.85988812037902        1.75784867103790     
   6.07389667031513        1.34948952017519        6.19562300934814     
   2.43956034516248        5.74027763391976        1.92635431490946     
   1.89351025101236        1.50361402749210        5.79697242805493     
   6.24005675109367        5.53104636125140        6.02284196788513     
   2.42603646585912        5.47336822191097        5.89171180235869     
  0.206287892818340        3.58812481187163        3.80865550718654     
   4.28698163946451        3.58451342174033        3.99280838443734     
  0.272963268286727        7.46179955449414        3.71699707818071     
   4.28465822904963        7.49252774688666        3.89644824959008     
  0.176597595210771        3.66688976970746        7.75800624436646     
   4.07348059477583        3.59554744884136        8.01808987179826     
  0.385789803359275        7.51426124919615        7.92257739592570     
   4.19135756180413        7.58633969164013        8.02016789312437     
  0.469426668915272        2.98728377118027        1.44916400551273     
  3.399317463803656E-002   1.56996568811841        4.24561142623369     
   6.14085511805247        3.87149624862740        3.56755289521391     
   3.70931920892374        3.98007603810409        1.69196175461871     
   4.58368335033167        1.77368296266243        3.56133449437284     
   2.36376768485914        3.34470977053777        4.08329632913673     
   7.80896538208864        7.86910677854899        1.96378110892725     
  0.541878613391891        5.53628008877461        3.43452962861667     
   6.39609583175141        7.19234838353374        4.28862504598960     
   4.41637637624997        7.19939525217021        1.95461105279492     
   3.84411503222645        5.59324679382201        4.03317520851613     
   2.18933393062270       9.196928151535892E-002   3.63657506711752     
   7.99537756647658        3.95418194260803        6.17802072312138     
   7.77482007461595        1.63881779697081        7.76270248343644     
   6.24580598778733        3.96345325145589        8.39547041083654     
   4.50789079949803        3.34290397711782        6.00322345329729     
   4.52807361081781        1.69284113878479        8.32138397023289     
   2.08998534161950        3.20326480049111        7.50050458327868     
  0.689534486902281        7.24036706875122        5.85851284119782     
  0.597969660679548        5.51333811716215        8.04801913726508     
   6.15594227228749        7.13041722500889        7.70575115165225     
   4.10707809629267        7.77351588563783        5.86047950913716     
   3.86071157398887        5.62263426383325        7.72328682284670     
   2.35705763042094        7.88370418003217       0.214227801820881     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.911339504506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.615573307618360        1.24430695987979       0.183953894314036     
 -0.509852966348560      -0.697323757740178       0.826972368479471     
 -0.831798424037327      -0.694233131366660        1.10969847045101     
  0.207531538619411        1.10950895456029       -1.08200173905683     
 -0.773460084103535        1.00662402672127      -0.497434871396649     
  0.439201033785191       0.280699059529654      -0.419657272009023     
 -0.334025072846015      -0.582307100429189       1.538175597171454E-002
  -1.62048364328137      -0.261150091637316       0.145934036326826     
  0.266991827287829      -0.783919922353790      -0.851746467830458     
 -6.699919775277870E-002  0.391753504093755      -0.673798827423755     
  0.424948862637329       0.592415229807457       0.734704728310489     
  0.204816366981323        1.34646495205939       5.694731794121497E-002
  0.636804552687494       -2.67136204624537      -0.161629235908839     
   1.15604445696440       0.867600746645528       -1.61124364769532     
 -0.463177720682271      -0.799082726901993       -1.85255477240479     
  0.290580317760861      -0.797033458668083       0.167351817871673     
 -0.247124421268534       0.800248274985425       0.724972358206337     
 -0.798743596596115       1.764532193275219E-002 -0.884172133836447     
   1.01241017799411       0.808598634478627      -4.488003028630420E-002
  0.816304936655517       -1.33450482165821      -0.245145977933733     
 -1.009060963766123E-002  -1.70556414759248      -0.438624210731957     
 -0.780770704665374      -0.117857006162437       0.134795706653438     
  0.495561591198486      -0.154302645430766       0.232336633895257     
  7.418673134711996E-002 -0.607534922959575      -0.269446252341192     
 -0.610578205462073       0.491544140642154       0.211869803417632     
  0.756767766895342       0.210175657653044       0.756292949277335     
  0.526477176123232      -0.278768228469786       0.552481699795465     
 -0.186232607297689      -0.473050204832521      -0.915986276897409     
 -6.217627887769758E-002  0.929525954087931       0.552938473739265     
  0.328865228601176       4.605789743716954E-002  0.519695205072451     
  0.426297471615747       0.485705707209146       9.864796254966254E-002
  0.380701038523372       0.543307218020628        1.37553280119198     
  8.700559408254092E-002 -0.253109857244926       0.250099650992634     
 -6.954110161215143E-002  0.401686090216404       1.500757160634087E-002
  0.141084922798185      -0.429791745023551       0.902106264299330     
 -6.899588899852169E-002   1.08812166988373       0.906893601951479     
 -0.261823192508146       0.613247306806485       0.529951982923668     
 -0.499274159276227      -8.017539533677058E-002 -0.608387347490914     
  4.175415130873148E-002 -0.768028715294478      -0.164415499104040     
  8.760006866126833E-002  0.233109037177419      -0.238772531450844     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.53114339305021        7.12013822497790       -23.9930699483063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.23551255538920        3.09193580354785       -18.5621182309351     
**************************************************
     Configuration num.    915
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.150530909967505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11170998143066       0.265604237854929      -0.146766925657027     
  5.242347766264344E-002   8.09580206164660       2.949486953037768E-003
 -3.698005627344632E-002 -4.227522497353582E-002   7.86745173816126     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64242039731401        2.03278752026956        1.38087559762686     
   2.41222180010550        1.91739760210772        1.36966070581499     
   6.56947952105117        6.02048970626135        1.36895319799019     
   6.34733025476897        1.87380473727154        5.03939471753262     
   2.69595450080726        6.10165043630394        1.19369418803203     
   2.24328864979257        1.53697047958814        5.42589082660101     
   6.23163499201411        5.82529837916005        5.27725426236400     
   2.06172952118355        5.51592296646575        5.41357044445722     
  0.360253835654270        3.73596325228277        3.42626316899428     
   4.34740993527233        3.82494550847328        3.26313864342568     
  0.466630005337936        7.70925594322335        3.14889170996594     
   4.45248490333520        7.91296332828772        3.23892228271846     
  0.127653090017690        3.65215986130045        7.25710652655697     
   4.20787257104251        3.87538855316678        7.15839985973444     
  0.436158734181891        7.75761247095045        7.17615843713799     
   4.52594566221925        7.93166870873462        7.11036253167907     
  0.493098937832594        3.40659223547884        1.44249868008921     
   8.10468304335189        1.81273729063194        3.39820102526783     
   6.62235489206771        4.17108104220853        2.88211296727393     
   4.03707756115853        4.29103179465919        1.33036391079442     
   4.51575536447955        1.93604652001386        2.75899415116444     
   2.17898953139205        3.28255733219718        3.90239511485934     
  0.133804451467268        8.09111583877212        1.30855420357391     
  0.739331115240552        5.72564501858132        3.19339786224992     
   6.47399798004809        7.78046449560637        3.44235338578141     
   4.79109792003457        7.42585680510432        1.27139751998622     
   4.37881940871899        5.73405146800244        3.61712438442536     
   2.55152911286830       8.093556696353794E-002   2.88677485631248     
   8.04539183992072        4.47276778556349        5.26681967728611     
   7.95039360462535        1.79957022815945        6.74591108170089     
   6.37050510046854        4.43560415523702        7.45701180687119     
   4.86639047334100        3.55219334135816        5.17483246880368     
   4.69963795991074        2.10667059303292        7.69741833927876     
   2.14993458792420        3.53885437529963        6.86298386683878     
  0.886362266721696        7.58213588849221        5.24292192137725     
  0.725676498880376        5.96544059659414        7.55460402697890     
   6.21977340238020        7.60739632897762        6.71134132884192     
   4.28741237612940       0.362044733784339        5.27083012925538     
   4.05605507270679        5.88158816655182        6.93960770421333     
   2.53871163753753       0.163748320586494        7.41866061735061     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.052276862596     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15484613046857       0.465027322418597      -0.669790344570552     
   1.10208314055031       0.144683156286185       6.951255897704360E-002
  0.541350882567955      -4.198510151716277E-002 -6.073100404854784E-002
 -0.129331596089904       -1.70942441504421       0.339104191462388     
 -0.532077155841879       0.545098633102188       0.669077274401528     
 -0.171101513370025      -0.169113262573276      -0.947323384565106     
  -1.38328674820963       0.382186576997666      -0.811627897269321     
  0.691116487621832       0.328695177114021       -1.00827620491283     
 -0.146656103332852      -0.601430010633631      -0.332527277768617     
  0.201430960006990       0.497794766351448      -0.127293438533404     
  1.786586231209954E-003  0.185026808239936        2.66691589408234     
   1.30706488103397       0.164782425596257       0.242930155847048     
  0.630945062173376       0.486866437698663       0.968809217638591     
   1.77384200668789      -9.019368938318621E-002  0.859412428340737     
  -1.10019515755229       0.794049371954452       0.456856829780934     
  -1.81101244178626       0.644452396446397        1.08220436139683     
  0.521444743176639      -0.397887205168595       -1.33154618212835     
  0.423934973876387       0.253747945727240      -4.800808294963593E-002
 -0.558873923948527      -0.313862669380934       0.453174707160284     
 -0.370785756477960      -0.455995912296782       0.223383396908741     
  0.611019969396438       0.389844760977054       0.436313367446313     
  0.172868504265195        1.11770494545689      -0.954421032406177     
  0.198233012400707      -0.382920605653770      -0.856770604327299     
  0.195768560487787       0.984863387507460      -0.888691180942305     
 -0.874474607043664      -0.219861757616336       1.301623582356295E-003
 -0.539734862230627       0.625446237995118      -0.289863420792734     
 -0.879112198219695       0.310340719676163       0.115198150754829     
 -0.730112761546130      -0.547689724032982      -4.782591543216722E-002
  0.555651280781845      -0.984885902685551      -0.334310504225410     
  0.717036414887433       0.395930828584225       0.443388978972521     
  0.888170074612690      -0.561295015201868      -0.175667799549912     
 -0.878918175274109       0.636976696630214       0.188818421959324     
 -0.468299307525975      -0.599574755692334      -0.651749379850525     
 -0.221355386418700      -0.378548441833735       0.730597054926137     
 -0.160936209965177      -0.200659143191134       4.061879399149794E-002
  0.265659983346732      -0.844757660338576      -0.198512344605732     
   2.76441516730534       7.851027498886023E-002  0.595435434247626     
 -0.413215708613507       0.118966580323631       -1.03740837392554     
 -0.822156709702774       -1.15123714440774      -0.655752532323550     
 -0.240556525001526       7.200438096788887E-002  0.897610077592432     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.52107554552852        4.56307323458658       -8.62209765520135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.4433999496589        5.12375721744737        14.1706851361550     
**************************************************
     Configuration num.    916
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.150530909967505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13125709228992       0.217244413208997      -0.185137231921494     
  5.289767391326838E-002   8.16164550432289      -7.279108806212742E-003
 -3.671876322306254E-002 -4.197651741188273E-002   7.81186203208236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72262287374673        1.99907259615824        1.31332022428169     
   2.46380976311564        1.97147335573649        1.25147728641437     
   6.58182615368018        6.08396622722323        1.28038794384860     
   6.42130699728092        1.86929574078256        4.91582206566871     
   2.62902595475788        6.13346351411830        1.14630079490314     
   2.29337485141795        1.56487243509147        5.33355759830274     
   6.19566731474874        5.86819701435369        5.22852785100632     
   2.07800728989232        5.58735971708618        5.28492672041930     
  0.282135881174729        3.72605451977809        3.39146921746588     
   4.43452393923753        3.80413404169347        3.17168252597037     
  0.494100677324483        7.77525888188772        3.24087573723758     
   4.55140921926384        7.92990432200914        3.10519954471905     
  0.166938841633356        3.68823545685241        7.23349556832768     
   4.27079846423406        3.83578204097544        7.13140124979625     
  0.353600782724467        7.93092486195652        7.16924503466334     
   4.51581591604861        8.13210353725096        6.95692072897784     
  0.576472965567845        3.36015922638159        1.29050814296334     
 -6.659106151773456E-003   1.57615312912674        3.62813153540122     
   6.48620495957945        4.21256977229872        2.83475221425126     
   3.89867273786892        4.14392076509611        1.24941131736085     
   4.84484192819194        1.99014971370301        2.63660589701629     
   2.22283846573973        3.33888152186663        3.51323878778119     
  0.274247984287953       0.104964119494791        1.20420835925515     
  0.822738337661959        5.93157875951944        2.90041406262005     
   6.47919976298391        7.80599755396726        3.44487829668569     
   4.74207498188947        7.69002641630161        1.18283834516552     
   4.28095601816314        5.74739724418192        3.42886869365674     
   2.45810114520164        8.08912630043501        2.72363410009898     
  5.194078682483546E-003   4.11102495463548        5.23941920306915     
   8.05522979435980        1.93806741698711        6.67378292434550     
   6.54706649967477        4.48254300467137        7.28298348999978     
   4.81068169304296        3.69799081394422        5.17225200482518     
   4.53167213857956        1.93361819841264        7.40573613956326     
   2.05798013021791        3.53713322212568        6.85852897888432     
  0.812644215801142        7.61752170266993        5.26446578569544     
  0.631709919537097        5.97545341215528        7.40056498476118     
   6.58278289285047        7.74061563649671        7.00645073717303     
   4.27531136724519       0.186078209600077        4.92322733210750     
   3.89352494803250        5.62785008482223        6.72985010689426     
   2.52467182803261       9.518415447247849E-002   7.31755685690498     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.000289668322     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.653577960549314      -0.164229963558407       -1.41969659101846     
  0.773798906130646      -0.538231000391276       0.408273463349092     
  0.561706083708443       0.550501272282167      -0.361947536600414     
 -0.957915338487109      -0.663808369071438        1.03975293538971     
 -0.576927097143349       0.571050074909147       0.454425269707882     
 -0.603499157723914       0.290186475741306      -0.785853348740768     
 -0.417598450408589      -0.172156942244399      -0.324702130235104     
  0.255145118113695      -0.129145236506421      -0.557387708597196     
   1.08174884966823      -2.495253728072910E-002  -1.77682624763493     
 -0.597613998670346        1.37480126314260      -0.250345878796161     
 -3.882017097809182E-002  0.554473963275193       0.149960821422399     
  -1.10915202924458       0.192172661267874      -0.777941040348390     
   1.57464827948677        1.19910860710810      -0.750918831595722     
  0.539336382285568      -0.760462354994880      -0.299142993583737     
  0.598810079597531       -1.06260315641028      -0.448139275127664     
  0.626385476966757      -0.794666964671671        1.20660456214241     
 -0.862261808226427       0.151787934185815        1.04494805215911     
  0.580104266097364      -0.108344915658339      -0.703606674330985     
   1.01354082719703      -0.166210029637931       9.534089865098577E-002
  0.280697518508521      -8.465322487229526E-002 -0.226234161712400     
 -0.473735001636271      -0.238706477601524        1.14955959894960     
 -5.037621646311204E-002  8.364935038619044E-002  0.766559923325307     
 -0.479869661520249       0.154186982838881       0.931988156503547     
 -0.782106745513927      -0.286262507579540       0.194968763074965     
  0.331610697394788      -0.621403376553391      -0.357198882750432     
  0.368650417455005      -0.971118559813064       0.258394737848189     
 -0.178464090108319       0.173704491451046       0.258863163519518     
   1.37834666937619       0.637013703909269       0.647031746743843     
 -0.544807632471001       0.356173110048169       0.275893900473491     
  4.671174790161151E-002 -0.993464015334959      -0.192897354668694     
  -1.25033462287628      -0.232940822177574       0.641883328438174     
  0.128788102258542      -0.771946416961166      -0.312380530482862     
  0.323355867506143       0.956258362255276      -0.193136114217326     
  0.696693361401161      -0.745274966963509      -0.216055651115037     
 -1.358605519896929E-002  0.307198724296552      -1.867056497456536E-002
  0.521780015049187       8.049267496684008E-002  0.207972180915427     
  -1.62538329058947      -0.156528580438455       -1.10292214799846     
 -2.600475055467201E-004  0.375996194545301        1.25507803866549     
  0.611278604992165        1.51741363993764       0.334980616435872     
  -1.10063982834357       0.151734210283684      -0.189034485138973     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7374265332136       -23.6797912483456       -8.29715451102364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.27479169457073       0.543914288223942        14.5010516833224     
**************************************************
     Configuration num.    917
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.150530909967505E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13124364705130       0.202925538550610      -0.190643251651135     
  5.294408626253538E-002   8.17208887146743      -2.728704816695772E-003
 -3.666613453105964E-002 -4.191635282561507E-002   7.80066535648568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72826783434496        1.98849345972190        1.29388819255101     
   2.47747966963139        1.97720851267544        1.23554084651705     
   6.58374685727223        6.09276100702553        1.26895657214311     
   6.42471870986235        1.85815184972723        4.89933265489764     
   2.61072146738132        6.14207375765177        1.14795780740387     
   2.29501620594657        1.57006105308611        5.30965102832225     
   6.18452050555520        5.86701217946273        5.21986813959646     
   2.08306565069383        5.59892623826138        5.25997081773197     
  0.287493513865157        3.72067556614168        3.35599017192140     
   4.43495005054577        3.82418260086393        3.15331595444022     
  0.497976656522494        7.79301891212037        3.27170013962042     
   4.55974609370221        7.92900132281959        3.08278270439404     
  0.195141614449267        3.71257531193331        7.22843187827112     
   4.29232530095397        3.82093881234872        7.13230246274524     
  0.336125505878253        7.94598928418015        7.16493451705323     
   4.51509951424999        8.15011496429689        6.96573126781677     
  0.562817106817190        3.34517428912132        1.29162812546374     
  3.685152595941711E-002   1.58400628779646        3.62000014495335     
   6.47678933255193        4.19379480320200        2.83062161041750     
   3.88623630915779        4.09364538715089        1.23839881633540     
   4.88765287261136        1.95697753162067        2.66745517935114     
   2.24796467696003        3.35410546057986        3.47056196683636     
  0.270836113363165       0.128881941186780        1.22604393832910     
  0.805229623661359        5.97980251195067        2.85012235161514     
   6.48269222714047        7.76490187233164        3.42002767908517     
   4.73749172596531        7.70018487390599        1.16749318362592     
   4.24444497757327        5.76127707477144        3.41616128091703     
   2.47978198699870        8.09317038020871        2.74379074720580     
   8.11492685011302        4.29241435930506        5.07538678536550     
   8.09188920760124        1.91025163649082        6.67864952324255     
   6.54825768778063        4.46810912868961        7.27944224092862     
   4.78708015018540        3.68705646036720        5.16843879582675     
   4.50983552539406        1.91884222496955        7.32274533951816     
   2.06866213791429        3.48167158410136        6.85555322344260     
  0.808922056621357        7.63634686546635        5.26751390664655     
  0.641084638228703        5.95979457914084        7.39373206818495     
   6.57391258072935        7.75448787284006        7.01648896701034     
   4.25117198714190       0.180040277380501        4.93026098845445     
   3.88193233559662        5.63840289798270        6.69853141729203     
   2.51004330273883       9.979801496788632E-002   7.29365444356478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.286516455591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.560773146958334      -0.133629973193759       -1.38401964815445     
  0.512408886654982      -0.684481450772099       0.425301376140500     
  0.675401947372203       0.478777010000288      -0.308909856052085     
 -0.891804312363546      -0.446124129422063       0.983131074242285     
 -0.410807901133939       0.535815995112118       0.345831574889431     
 -0.508818930824958       0.289119165092758      -0.712147859205393     
 -0.407202442807566      -0.324831117604403      -0.231952925596885     
  0.256036880410650      -0.218740323595388      -0.415642224993822     
   1.02292914637399       8.984348903219969E-002  -1.13422972093122     
 -0.544726221773369       0.758531665265875      -3.382040684701834E-002
 -3.938241006122470E-002  0.805185689600113      -0.329209745664921     
  -1.35020276818671       0.404600719277606      -0.146824114389508     
   1.13383920790214       0.879749009670322      -0.745314179193947     
  0.310542734488239      -0.251923480764472      -0.766747455682166     
   1.02016405761932      -0.965758693665644      -0.199148747077294     
  0.358325696741291       -1.10767104731764       0.945463406042846     
 -0.742590805194762       0.256304789802236       0.998951273572541     
  0.251111805072210      -0.200951988659296      -0.456510968976655     
   1.00483136645583      -1.128828350824940E-002  4.636460453787942E-002
  0.307323731268971       0.196569306257752      -0.158316728627136     
 -0.566852811092155       0.116210402289713        1.04161239016022     
 -0.166279071067029       0.179133636925072       0.817927139687666     
 -0.406138392063613      -4.046214954022528E-002  0.807401443484876     
 -0.742577502377263      -0.683958942111898       0.416660270206167     
  0.271179790203705      -0.506122152217041      -0.203484115498338     
  0.334435486393372      -0.961860405523130       0.191736902708976     
 -6.082475858446464E-002  2.779693018798448E-002  0.168699762447861     
   1.33842844032872       0.608036796175781       0.496438497377979     
 -0.337568934165243       0.431418966189094      -0.379310532341358     
 -0.227611394736231      -0.791921805044082      -0.329234979377005     
  -1.14786923308632      -0.207443254478483       0.621715168492208     
  0.291425418602362      -0.653038257659795      -0.488258887712160     
  0.508423255800730        1.06284586049775       0.160404181065203     
  0.680814335345708      -0.366450396395948      -0.227502755432232     
 -8.143774123700069E-002  9.346155486583275E-002 -0.186390758220321     
  0.429652504909896       0.234838409196759       0.203167769674675     
  -1.77454417627997      -0.250384104039114       -1.16194015122354     
  0.332059910170682       0.169412982137283       0.875424939832718     
  0.689539088577939        1.14608710539389       0.537297440314203     
 -0.782569009388549       2.754996981164948E-002 -5.653163293972850E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7409822368169       -26.5681265196428       -12.9940848524794     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.345799399011850      -9.302049121864400E-002   14.8117461555427     
**************************************************
     Configuration num.    918
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.171401959929671E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12149347904818       0.147406685727588      -0.208941832040589     
  5.312086699781853E-002   8.20768270594283       8.794775562147856E-003
 -3.647604198108734E-002 -4.169904095256696E-002   7.76022345045211     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72695636613078        1.93675573820135        1.20161156020899     
   2.52919793727726        1.98725273537955        1.18189221081286     
   6.59428515603857        6.11537431576021        1.22249131311585     
   6.41009736428634        1.80431496205025        4.84943049902966     
   2.54057886859567        6.17026445873722        1.15587958808208     
   2.28661021991220        1.58959503649767        5.20875681981515     
   6.13744222839360        5.85218679644939        5.18324569228367     
   2.10020418656333        5.63509746302600        5.16556851705592     
  0.343351430060009        3.70513904279575        3.20535154318965     
   4.41622126552297        3.89532833889645        3.08899232750459     
  0.505653901317893        7.88775043704724        3.35732006727360     
   4.53434704874397        7.94019405551622        3.01139340965152     
  0.309792736069975        3.80796449907941        7.17962888675748     
   4.37873052366326        3.77860991603195        7.09122189432989     
  0.307436721044391        7.97243610254428        7.14002644843286     
   4.50797927495436        8.16401516462703        7.02054793824284     
  0.454712133041158        3.32859829792666        1.37095279076726     
  0.200276409071218        1.59370411776967        3.58638347843419     
   6.53506359920804        4.12549790865852        2.80946344246848     
   3.86738962268575        3.97760892626551        1.16725280202287     
   4.96454961749854        1.87747558932786        2.88028938790488     
   2.30451898578878        3.46037498700759        3.41580660548904     
  0.179751787566963       0.171507986016087        1.39770107456277     
  0.678525740669316        6.03899646861074        2.72466881789535     
   6.50227741362572        7.59085809557357        3.31975302990536     
   4.73496996488795        7.64953791264599        1.08802554149042     
   4.12468544036761        5.81637001339364        3.37308245398487     
   2.66411376754406        8.15945228155218        2.86278565848436     
   8.02289462477929        4.21094984902505        5.07881219115085     
  3.096036935941966E-002   1.60606445773175        6.86786431953459     
   6.45442741526780        4.39654172284955        7.31934105662577     
   4.72159171054040        3.60247870254271        5.08259562412489     
   4.51149956989327        1.96149083751964        7.08892921453322     
   2.17463666293073        3.29864228836389        6.81995695135142     
  0.784182062393380        7.67725874285273        5.20804994851032     
  0.706982268601449        5.91640868565835        7.38431969505423     
   6.31927674341341        7.75141483249550        6.90858220353529     
   4.22464715833661       0.170312810339728        5.07741230734560     
   3.94077169668087        5.75767657934888        6.63246576632779     
   2.43249157889705       9.286813311833092E-002   7.22028675295049     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.515936048192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.907914559179640       0.405157805440465      -0.502392155160124     
 -0.389370462631122      -0.831649509206236       0.462883820359488     
  0.911688176930481       0.110885514942438       0.285471946789571     
 -0.991016787548072       8.538424006497031E-002  0.680495487210212     
  0.339556025323159       0.399481020179537       0.301303120089802     
  0.307720931871927      -0.143569694871421      -0.499463273497106     
 -0.651196123511827      -0.328969159254443      -0.280210307718022     
  0.898869989998589      -0.140326037574248      -0.149919074824796     
  0.217254969798884       0.824112719001326        1.39148542082134     
  6.560977563893215E-002 -0.584797324621499       0.780279627951830     
 -0.434874742992009       0.128570475070974       -2.14331422957016     
  8.536135097905165E-002  0.399846240656229        1.69257451332937     
 -0.789338237376591      -0.355819183535623       8.602566350179679E-003
 -0.228883527897704        1.92422659628245       -1.85858843982486     
  0.779862424853989       -1.00977915936869       0.334753905439989     
  -1.64223578227897       -1.07188154714931      -0.595643258989854     
  0.621698354000288       1.578637697755484E-002  -1.42730159367362     
 -0.507872400122436       6.066741612440490E-002  0.422744371883293     
  0.202680909565489       0.205468561279308      -0.191896026195039     
  0.315215235755932       0.671158266930908       0.617161838257520     
 -0.501935275256577       0.363411793097601      -0.560353853031008     
 -0.565850790061812       0.157665831004702       0.517165122039471     
  0.118462438904879      -0.765123771888607      -0.428657729245976     
  0.274061342754160      -0.540021158358554       0.890886692174822     
 -0.843426471992500       0.156781849338554       0.270297400696463     
 -0.259670816703566      -0.176567397104455       0.701684072718914     
  0.189546100070297      -0.341355985966324      -4.455042395270366E-003
 -0.363392962333221       0.433064448106897      -0.378007198352727     
  0.529762019671851       0.386180140661929      -0.809816539791576     
 -0.605224695088547       0.368119557949955      -0.166883148671809     
  0.403263415891525      -0.447687578750568      -0.146456528814813     
  0.483628210518487       0.317615137803964      -0.447138279249250     
  0.889912310937327      -0.802951788654618        1.32910755667401     
 -0.447393429151868        1.03612193708957       0.105964596519180     
  2.176455445169755E-002 -0.551255567694012       0.121323277185952     
 -0.230426598450868       0.625301302215346      -0.114013758253038     
   1.34283799430937      -0.441444548986855      -0.856426792304780     
  0.655898286005438      -0.230694010850734      -0.446038486972321     
  0.145491801014900      -0.391798772296133       0.381637500467116     
  0.555861211863502       9.188122221564529E-002  0.755992616308060     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.3432829659087       -28.2718920834864       -6.28522482982795     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.80432264772462        4.98876424384595        15.8176533341079     
**************************************************
     Configuration num.    919
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.171401959929671E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11604652575555       0.134478288686345      -0.212708948717250     
  5.314515183454928E-002   8.21377694407238       1.205012387016376E-002
 -3.642892099801640E-002 -4.164517272313877E-002   7.75019853169431     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.71998542338458        1.92478079595890        1.17349860261065     
   2.54226666191896        1.98691251847915        1.16950935102128     
   6.59932423573425        6.11970916589669        1.21082420892507     
   6.39997283146300        1.78719956928476        4.84150122796994     
   2.52090576448586        6.17767363045236        1.15988358139322     
   2.28294980695163        1.59490785367844        5.18068804487147     
   6.12116558655700        5.84605004644680        5.17514861706774     
   2.10660384570826        5.64397569305420        5.13960552889562     
  0.363341310695291        3.70718442975592        3.17374859293955     
   4.40937371506206        3.90913764167909        3.07884258246737     
  0.504284482109981        7.91447235832050        3.36457158211993     
   4.52109017754106        7.94638091100349        3.00650582856065     
  0.335619961797671        3.82901596487697        7.16372705689705     
   4.40065977955915        3.78166989776695        7.06227228136873     
  0.307600729032327        7.96443910853850        7.13463693910647     
   4.48958930629140        8.15086891765581        7.03569108916625     
  0.438464418346416        3.32698783965058        1.36742142185617     
  0.229543444721922        1.59583257707195        3.59191299945753     
   6.56146904382313        4.11833095543233        2.79967335597701     
   3.87062836258922        3.96710461110684        1.15987092312882     
   4.97053868483952        1.86814682308182        2.93094656225056     
   2.30240218304312        3.49815995700475        3.41871132060814     
  0.149955396984815       0.163748683908865        1.44062846923724     
  0.643582611684345        6.02148194137362        2.71427550045616     
   6.48346511343196        7.54540770743244        3.30208523521928     
   4.72257616965764        7.62161068919827        1.08392503564956     
   4.10044394451746        5.81946665722151        3.36499329011965     
   2.71071680212662        8.18831235538577        2.89057357748310     
   8.00863041883806        4.20139969956117        5.04747101264266     
  3.311788366589460E-002   1.58830533408782        6.85918513407259     
   6.42590358432592        4.36355399361145        7.33065400883798     
   4.71882959635117        3.58642146442320        5.04772220411295     
   4.54431088843728        1.96472337517864        7.07099146720725     
   2.19517121081152        3.27893340355571        6.81439175427761     
  0.775976697480364        7.66825869110439        5.19207641177465     
  0.724877985752691        5.91563986011790        7.39072847978764     
   6.26119539231738        7.72926182658956        6.84446862412656     
   4.23671077182065       0.161995249928621        5.11304208971322     
   3.96752989819263        5.78403524625184        6.63389019434905     
   2.42404192497212       8.332916420491752E-002   7.21715988768989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.226786113060     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.05148700529483       0.658959149959389      -0.290843294138455     
 -0.449097522009745      -0.724906875859707       0.442787307097686     
  0.821359996582341      -4.062611230553657E-002  0.449162799336469     
 -0.958629420544476       0.123608645636722       0.715829736129617     
  0.603779795041849       0.276480084257511       0.416127022913012     
  0.494535168782387      -0.230787383984351      -0.380331981414858     
 -0.578153961499044      -0.251408725817546      -0.453629653986675     
  0.941133211199283      -0.158442151607424      -0.146156706625038     
 -0.162607486263406        1.05243092431450        1.90459078031592     
  0.258681890993989      -0.765560988246243       0.784506349394125     
 -0.611440600521322      -0.389386157105160       -2.27155731139005     
  0.988991409575432       0.180362925601246        1.84610148110499     
  -1.10824525666676      -0.586510638758241      -3.766422528732105E-002
 -0.400724202963571        1.90711159582670       -1.56144475502578     
  0.694529031917573      -0.855906824434410       0.283554228156904     
  -1.86476268256425      -0.864100524375306      -0.996655541921072     
  0.913870323413849      -0.143417592631143       -1.86202438669132     
 -0.506177276587394       0.179431544744086       0.448393177956455     
 -8.848688743203793E-002  0.148956621607159      -0.297750418112250     
  0.285672954350900       0.667307255980557       0.592042588223615     
 -0.532551715259175       0.296406945892676       -1.03011745976096     
 -0.486754968093646       2.030880330394088E-002  0.433267187860709     
  0.234997799012959      -0.816721034091841      -0.887568141066103     
  0.620361567966304      -0.215583972227740       0.911340741038726     
 -0.879464974480142       0.329573692073329       0.346886868696869     
 -0.267069548024567      -6.290139706361590E-003  0.887763023059074     
  0.141403378359396      -0.286323742531953       5.051538761261990E-002
  -1.29864838231470       0.479366105706609      -0.545403467846091     
  0.725907372291908       0.378287904840405      -0.398699505723816     
 -0.547347859293939       0.378163556645335      -6.347375712348810E-002
  0.651497401987828      -0.413500779767167      -0.345102701977487     
  0.390361389549089       0.519378528543850      -0.234468837091643     
  0.844973091522518      -0.952197088218933        1.41645287107913     
 -0.464332494205308        1.13154455434944       4.794508274709608E-002
  9.763805481645971E-002 -0.554165746198643       0.371095010711334     
 -0.436910319145730       0.621875100627151      -0.274157913332325     
   2.29157164123849      -0.469701416492573      -0.521319918353702     
  0.344880139401181      -0.144607252071814      -0.775821371974833     
 -6.962190033507111E-002 -0.663073261301825       0.209278332209011     
  0.414291161634476       0.173195224263855       0.854596322779166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1662950598072       -27.7981067939380        2.31915292261944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.80341363409608        6.04115054325364        18.1177289839125     
**************************************************
     Configuration num.    920
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.171401959929671E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08316674479693       7.640148867372526E-002 -0.213685343589772     
  5.285995525553088E-002   8.19769120460955       5.084653190800871E-002
 -3.626392377450366E-002 -4.145654957335728E-002   7.71509561893494     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62795336695916        1.91235388285902       0.984713902379221     
   2.62139105180459        1.97130300542365        1.12451474731747     
   6.68751176189209        6.12221889169501        1.17508893251439     
   6.29026289135999        1.69668663051401        4.89120567116576     
   2.44595156280345        6.21319280493473        1.25627016304210     
   2.26952340684134        1.61322088489799        4.98529925402131     
   6.00743159876927        5.78558127724082        5.11911400385439     
   2.20809508289595        5.67188924236783        4.95875397924556     
  0.386111993430343        3.83060079553641        3.13954984391076     
   4.42187983110700        3.87653230295605        3.05714622646070     
  0.463703733088195        7.90296596000123        3.24293886827981     
   4.49111943784320        7.95404582560181        3.20163292865132     
  0.365131739651394        3.84296467060628        6.99919653759879     
   4.49434715485930        3.87829571262540        6.86423289692474     
  0.361275468589407        7.80165978077537        7.08050155699645     
   4.32825751858940        7.89021257147115        7.03779977667600     
  0.781582029785803        3.26479588233789        1.14581916200503     
  0.211685062997050        1.61759830290467        3.69800536676694     
   6.60825600502012        4.14546430916440        2.62203797405071     
   4.02124941151536        4.12634445852154        1.22819135426307     
   4.78055728653421        1.91963364653024        2.77168483643516     
   2.28220011090966        3.60484931476687        3.56675247602047     
   8.08968719075682        8.08720088587590        1.06489274935915     
  0.767137670882514        5.96145374540430        2.96879192211308     
   6.27610633295860        7.43781585169438        3.34352887227702     
   4.57365149676733        7.43762900131767        1.25161726908889     
   4.00568371746715        5.80894078229488        3.48612653308844     
   2.39534076060632       0.200396101796560        2.84301267269076     
  0.154994257632048        4.22037550697270        5.13331050959221     
   8.01741548281572        1.56036330970048        6.53536214694450     
   6.56244270623516        4.03971517718007        7.23089590566004     
   4.83947413209883        3.65357873751035        4.99278408166483     
   4.96085933315564        1.83593594627002        7.34834598593163     
   2.34187565389128        3.47216572721234        6.68108112416247     
  0.787737261420104        7.50704531133959        5.14613517271072     
  0.666175902736632        5.99159178040760        7.34613563129734     
   6.51450898964657        7.47996755051472        6.66197355874938     
   4.23412739497388       0.116020289944739        5.01567619646429     
   4.13544251057817        5.70202056664554        6.67804601178889     
   2.39961509445255       3.965043785081663E-002   7.48287632319601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.485258508073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.16478408164796       0.987286577723352        1.07863598295644     
  0.832062615351637       0.507698221239514       0.506815563373184     
 -0.877477906501771      -0.720286847572603      -0.158179531999483     
  0.469612096185846      -0.214987151675328       0.513641966074998     
   1.18964124903291      -0.757219454864728       5.767143532424623E-002
 -0.817524755225488       0.562529259647525       0.272978765834257     
   1.85708117926361       0.171224847557221       -1.05220898554858     
 -0.198218559313275      -0.939322569499107        1.28186333342379     
  0.321190391314487      -0.512517431079438       0.534002913233509     
  6.226432422243809E-002 -4.709731984994096E-002 -8.722286156073011E-002
 -0.370967906964407       2.972101975607489E-002  0.682296056157151     
  -1.53315568861367      -0.173997485129830       -1.79474423150601     
  0.894167509290486      -0.856528244531557       0.389333437108856     
  -1.01745817457746       -1.46454045638628        2.48998446551637     
 -7.466339391668338E-002   1.08926338597387      -0.945857033832816     
   1.49278352284617      -2.456822063763500E-002  0.105367617017669     
  -1.11145690988415       0.908584757113094       0.811480464478253     
 -0.832938550027081      -0.309127504063747      -0.722193581782131     
 -6.055447963666067E-002 -6.538885948427914E-003  2.863475992815444E-002
 -0.235377984621009       0.221843191553983      -0.729720303506817     
 -5.778691159703679E-002  6.816699223831450E-002  0.193628548231826     
  2.788113106847621E-002 -0.605655106622643      -0.475312126367311     
  0.194747905269337       0.480386622044919       0.951088866951097     
 -0.254896006774112       0.265688252814438      -0.836528141545216     
   1.09846890709548       0.594801672543875       0.182170031984302     
  0.617895363205853       0.235482369176846       4.544203841556943E-002
  0.421875862785532      -0.225539071243699      -0.235099479067850     
   1.23779029924997      -0.465284249795732       0.162613720942047     
 -0.885266495222161       0.100207240114529      -0.259941358101023     
  0.305254055632309       0.136563784943872      -0.186332980796749     
  0.123581885950992       0.802037758278806      -0.180558770681660     
  0.115803288214346      -0.707290666521178      -0.568534189514469     
  -2.20960179717676       0.278894883728681       -1.85345076669106     
 -0.269160538437387      -0.343668348668574      -0.323143154745373     
  9.841873765913002E-002  0.909681181555851       0.176293480875866     
  0.424833082411017       -1.19193756900565       0.485304923415549     
  -1.33847084255762       0.314318249273300       0.314905282068207     
 -0.188896960038375       0.224677883774751       0.618915728596189     
 -9.466224990376808E-002  0.936866932896408      -0.236926825285668     
 -0.560491369292140      -0.265601893546080       -1.21122677566466     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.1378431163031       -10.3180890296453        24.9391083955540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.3501002209987      -0.560784104754697        22.8887660884534     
**************************************************
     Configuration num.    921
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.171401959929671E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07980418483664       7.289610781070398E-002 -0.210332244696744     
  5.279138150021053E-002   8.19033369739252       5.533011441139123E-002
 -3.627079451590424E-002 -4.146440413528408E-002   7.71655735891226     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61718121627497        1.92218672050269       0.969468424695372     
   2.63071767453288        1.96992570863695        1.12413653716758     
   6.69856313830736        6.11632783430588        1.17288517632047     
   6.27694372231807        1.68714298520447        4.90786997408769     
   2.44477249134037        6.21317181860806        1.27434635585898     
   2.26623470341533        1.61664383929385        4.96788442444784     
   6.00391633143750        5.77858929707192        5.11117479661340     
   2.22179970104858        5.67015434015686        4.94468746598628     
  0.376471787052155        3.85036603122508        3.14860128472157     
   4.42689667466023        3.86491224285129        3.04916234577694     
  0.453038657093327        7.87864381513574        3.23141193095917     
   4.46643437608469        7.95159945995325        3.22173289265087     
  0.361566667560143        3.82475906759559        6.98042574477656     
   4.48886737633304        3.86801107817410        6.87688270303482     
  0.367737721813020        7.78705049832375        7.06107332456851     
   4.33553530738185        7.85089810331754        7.03020679334533     
  0.832558249721972        3.28270043435569        1.19013285012774     
  0.162911485312837        1.60789932292101        3.68837883741388     
   6.60564744390354        4.15454623374649        2.59746454042034     
   4.04170635984039        4.16710381428881        1.22313099859532     
   4.74276369486873        1.93552643553918        2.72057482335923     
   2.29707961826960        3.57470071869810        3.57612977225863     
   8.06709194548180        8.02473142450478        1.04350258139557     
  0.798294141435420        5.97511220179006        2.99268927834041     
   6.32220462219633        7.45472606333836        3.36714969893371     
   4.56356785888430        7.43589158350914        1.26112610799357     
   4.00799218690601        5.80931547083445        3.50868512442403     
   2.38355099069796       0.214759332709900        2.82685723619781     
  0.185581896165961        4.24492412281610        5.13862393589825     
   8.00181733819019        1.53117585379101        6.51618666690373     
   6.60032541611662        4.01877823067484        7.19137215661031     
   4.86257087770977        3.64055900641287        5.00415936337488     
   4.94503347338715        1.82927350910931        7.35871760110856     
   2.36046566461122        3.49129160176014        6.63374713733449     
  0.796569269907309        7.53334927043593        5.13561100088079     
  0.665894940191573        5.95718149461440        7.35439882021836     
   6.52081754657055        7.47203036749414        6.69648584625688     
   4.20434085745476       0.115837153735997        5.01482609066808     
   4.14499150831820        5.71817024850497        6.68160991284775     
   2.36883551150326       2.435861206664725E-002   7.49990367796625     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.418186243041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.39116603065555       0.720436748009713        1.31084470017169     
  0.958557920681358       0.354300926215752       0.360511332336758     
  -1.20154262380600      -0.715189317695013      -0.276312780353303     
  0.522023266654793      -0.359986756166077       0.270314844861670     
   1.22906198189858      -0.730699820272965      -0.299040045634066     
 -0.975604420688515       0.538395910540532       0.348780063638057     
   1.89627964099589       0.216489471344942      -0.898055380670026     
 -0.247563639295583      -0.901643305975710        1.75607686638871     
  0.704188894106027      -0.869501205631889       0.473879595365603     
 -1.884393902083660E-002  0.126138609816588      -1.097042734888812E-002
 -0.499710014908311       0.588985658423913       0.863220348195246     
 -0.759796754023722      -0.353213834306800       -2.18879816553374     
   1.58117898302901      -0.682092607836169       0.667780182138561     
  -1.02128021286677       -1.08977134678599        2.25805329390751     
 -4.566830265864382E-002  0.599649898116889      -0.601728057351793     
   1.07947685621787       0.142119012769309       0.327773333057686     
  -1.48529130448842       0.996754638055532       0.296010816999919     
 -0.658836165542091      -0.271955113367883      -0.767153863065947     
 -4.748854895400852E-002 -5.229747860226101E-002  0.195618481207657     
 -0.219522020452919       8.482197641345914E-002 -0.732362482051722     
  8.240593370712461E-002 -1.765625263418072E-002  0.395872910832168     
 -0.156005467185621      -0.370387220865605      -0.572178080395911     
  0.376406427624435       0.906448771560235       0.979962999857279     
 -0.420298247701757      -7.316430266982490E-003 -0.929818980932128     
  0.322875224301954       0.637538184023115       0.103938481350235     
  0.700472839487439       0.204114719715523       0.390345095253242     
  0.606613267282688      -0.294640207514492      -0.373073203575037     
   1.14162437471659      -0.535810914472606       0.276873723821113     
  -1.12326239304441       2.130080081701182E-002 -0.638382903534954     
  0.383669513059547       0.451832382766410       1.483599783041313E-002
 -0.406695018359907       0.682688604580377       4.829757328494756E-002
  4.964659909464762E-002 -0.635184670748380      -0.739828178772469     
  -2.19656222386576       0.308553654305546       -1.89881642588164     
 -0.422206988230016      -0.477742329379528      -5.774957733821784E-002
  0.182721768794488       0.653433170374390       0.504830080918936     
  0.391775027149341      -0.776219824658372       0.321607725014235     
  -1.11817238380251       0.230809493607406      -8.118672649374038E-002
 -6.441550650016328E-003  0.253558809980782       0.469964899563543     
  3.295897954166019E-002  0.656201911148300      -0.273783015804689     
 -0.638316535417425      -0.250040667579583       -1.28241161247719     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.8519505815428       -6.33768900809017        29.3565175940707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4284275235002       -3.40840644816724        21.7611442268826     
**************************************************
     Configuration num.    922
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.171401959929671E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02571622032005       0.316198151226058       6.924293292703879E-002
  5.192241278978803E-002   7.90743055064192      -0.151165147938144     
 -3.787655614062974E-002 -4.330009452674831E-002   8.05818074625659     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47800996311439        2.28647087615842        1.32349267432441     
   2.69357223111395        2.04617720550117       0.952978744783984     
   6.61785094368947        6.28993050692036       0.964954714811178     
   6.40150581482351        1.84010666288265        4.94280628533202     
   2.64655638196923        6.03732297581188       0.858730656180736     
   2.13820622771337        1.65058385251209        5.14519079260388     
   6.26210166355949        5.89896094772362        4.88086078981190     
   2.32506143997689        5.63500961754274        5.06384495420396     
  0.539955069181680        3.85408975250681        3.08687883347563     
   4.50238107092635        3.89135421764690        3.09404084139993     
  0.469280007342091        7.76151798241790        2.79617342741377     
   4.37340578612205        7.79956291918791        2.97350591159486     
  0.473338069354288        3.77031831478531        7.04100430938752     
   4.67332204573489        3.90000417555613        7.13847240286988     
  0.354302598012681        7.79096783938135        6.87478583015122     
   4.52894280910602        7.91619542077778        6.92795120695196     
  0.804439121728232        3.61595337237757       0.935582817197830     
  0.109345336018789        1.87775629306546        3.17313759435537     
   6.46233267499100        4.41670208519499        2.77542075272962     
   4.13787795666531        4.19772568588440        1.06234653106935     
   4.98549440475067        2.04474942609862        3.06021111088551     
   2.45344237852745        3.35309882881632        3.41792619578249     
  1.609823603227081E-002  0.103090731390242       0.977421866806003     
  0.933941335859649        5.68175201096719        2.78023613941456     
   6.47505736552917        7.86703096534195        3.17800257588672     
   4.73168879493700        7.51872505597936        1.05221342709366     
   4.26499684260664        5.76743775133652        3.50983315463056     
   2.44171869569307       0.244270476147466        2.82391323306945     
  0.175569587316406        3.96982488171029        5.11419205003600     
  5.306411512761552E-002   1.70727642178266        6.76393207122203     
   6.59032646826996        4.35708585504704        7.59900432646155     
   5.02976693327328        3.56270750392993        5.29594283237707     
   4.86686730106323        1.97275807926845        7.58631433691524     
   2.39556012103587        3.22812592613173        6.79575742908461     
  0.627365858658032        7.54468185242076        4.83889556388732     
  0.764880345494526        5.83181394953324        7.23733770415580     
   6.37087529299054        7.46303665843257        6.73598665094173     
   3.90820768802613       0.171855997215383        5.06745226027077     
   4.13845174368928        5.73516999729239        6.65063686540457     
   2.36971229873090       0.210171401554704        7.67174830193159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.881217307324     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.73349173130677       0.429658243765809       -1.34392819103028     
 -0.738536401886386       0.850561460241976       0.808724156041237     
   1.10031568774599       -1.18027014506450      -9.708165253915344E-004
  0.631652256446607      -0.204529324984547        1.21565611138493     
 -0.768429633488243      -9.697467354793464E-002  0.140127910861837     
 -0.123159299897428       0.419838748270629      -0.985759136811882     
  0.359682241773807      -0.662066611641192       0.616188257655687     
 -0.131279421457473       2.531588321029606E-002 -0.333220594793999     
 -0.448674119093335       -1.32041787080823       -1.23908523039185     
 -0.544497530940135       0.535756421405784       0.868768721356466     
  0.524595676490864      -1.936559891483120E-002  0.487648100052558     
  0.427882474600821       0.877674033980399       0.479084422431498     
 -0.591458882922643      -0.465593566273568        1.24402412103878     
 -0.939945113424350      -0.325382722181069       8.008720320670230E-002
  0.316239776181265       -1.28198447134588       0.935843645594239     
  -1.08398574061827      -0.388983700990566       0.692116296930319     
  0.297530768139386      -0.369643073383620      -0.295590950652242     
  3.938924155884232E-002  0.222268486986572       0.469071051107496     
  0.471696044212734       9.706078967578867E-002  0.151709281253770     
  0.106917164690145      -0.146531857525582      -0.994436844516936     
  -1.17003672628737       0.225965126220142       -1.04890864688816     
  0.724328305667950       0.759105618787190       0.216318278611206     
 -0.213363736486551      -0.393583667204359       0.316843160081664     
 -3.029590277117976E-002  0.952713927323154      -9.645239173879946E-002
 -0.426351723387399       -1.36355128960387       0.186769138676864     
 -0.869931434889797       0.177176612107713      -0.144682005955425     
 -0.651206016581230      -0.210112045370920      -0.147073066793495     
 -0.180672784734711      -0.410209849127312      -0.747763523415774     
  4.732689140431754E-002  0.629132047513277       6.992854372603681E-002
 -8.445268191742425E-002  0.531464441526662      -0.289496540641421     
  0.233662252868895      -6.141173998886584E-002 -0.295858742690329     
 -0.420273417544210        1.07106180028190      -0.206629355853541     
 -0.340002684584808      -0.176540335654202      -0.154396014343929     
 -0.199211376100494        1.24002012747921       0.103480433811352     
  0.432145503540896      -0.155618578235608       0.757565144036729     
  0.594419784775260       5.046364479897070E-002 -0.287654894852303     
  2.749512460392590E-003  0.583176078158810      -0.502083851883233     
  0.992079139811524      -0.212694966017215       0.368029583868914     
 -0.168494604466435       0.420436649698781       0.425291660544426     
   1.06803817933572      -0.678264468425815       -1.49550559123715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.90827956848196        9.19880429373042       -11.4079283314381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.3043345999429        28.2670699982454        10.4571172820700     
**************************************************
     Configuration num.    923
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.199378806228904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97066965895249       0.181480884544274      -1.750251458249435E-002
  5.194666125455295E-002   7.96216977180796      -8.036959731411483E-002
 -3.799904467695941E-002 -4.344012217803543E-002   8.08423999939719     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61260343397448        2.36954474377786       0.961471180677919     
   2.75994176657233        2.03422469258209        1.00700512336403     
   6.60927907572513        6.18917495532034        1.06237002720642     
   6.37520286991401        1.79427683803206        5.06093650781020     
   2.56221890857682        6.15503740994716       0.890666203290620     
   2.18055590009587        1.69350386786645        5.04956530847989     
   6.21428702529688        5.84585173082570        4.94077528837285     
   2.35848271262323        5.59062624761989        4.93123332094522     
  0.502871577154373        3.80004787861493        2.95219918458755     
   4.41610675326571        3.95250756291706        3.13821890507776     
  0.477576583650725        7.82859841149224        2.94397272299446     
   4.50353078788492        7.97531486151053        2.95820578108090     
  0.415729995511326        3.81349118659547        7.18010687777027     
   4.31893787513942        3.81964520316456        7.01956206557678     
  0.462240099026074        7.71315878481980        7.03044712737725     
   4.40563515782833        7.82685570809287        6.97241918172310     
  0.748477243845749        3.23580594835369        1.21561878314601     
  0.184144087040470        1.70732000408076        3.49241386577127     
   6.44194988491788        4.16788868094194        2.67116598152729     
   4.04269267552375        4.13871167363447       0.884185583780854     
   4.64041618147014        2.08706446259185        2.53786599035588     
   2.36452309109021        3.60774891213340        3.44081485549804     
   7.77237686696218       0.310786700221974       0.840385127128518     
  0.622904284604564        5.88319720898019        2.33157429254551     
   6.40295181777868        7.54933124749365        3.21623282363573     
   4.59186804940883        7.67241880192724       0.986790002522256     
   4.03726914472974        5.86954381062821        3.19959822288354     
   2.36907618434865       0.255633967876257        2.54651755035562     
  0.182963325550801        4.33628772410551        4.69220510288862     
  9.472684385830439E-002   1.83855901715342        6.68720695230715     
   6.48964576348428        4.19455792080285        7.63916226086260     
   4.90797689864889        3.77034520048169        5.17057879714648     
   4.63510799109839        1.78212649790395        7.17268762564790     
   2.25813407443192        3.69445521069622        6.53188038230398     
   1.04737741107327        7.44377811868797        5.09478017926907     
  0.672665377690433        5.70407068915003        7.42706812448413     
   6.33777001593638        7.73624889047687        6.35595361527550     
   4.22518569138881       0.354882706283743        4.84070805904323     
   4.27235701412180        5.85933116720430        6.81585613377351     
   2.50025609676645       0.280301935018888        7.22247616413308     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.659736706650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.50942718892455      -0.968555423212860       0.255512606501055     
  0.294313526471049      -0.350701825790379      -0.266765289402348     
 -0.935179459571401      -0.601313633836431      -0.694115104673993     
  -1.11105455620254      -0.130722380074699       8.608776734797779E-002
  0.925910651905425      -0.461440510862042       0.407400675024329     
  0.317175611229388       7.035482007025512E-002  0.259373370851266     
  0.366454678077106      -6.061519076072695E-002  0.268782137589568     
 -0.236282105838112      -0.253640701392577       0.668447962294104     
  -1.09721562027008       0.544359226596160       0.943917973003600     
 -6.811969164761227E-002 -0.681697234406860       -1.79131755892680     
 -6.768773221652086E-002 -0.666653106142554      -0.437746093630178     
 -0.993000473027178      -2.807718567668353E-002  -1.40430405781430     
 -2.514690878861711E-003 -0.277554982711894      -0.864262923155673     
  0.860334923740909       0.734562655496745       0.479047746053778     
 -0.592714613448302       0.633704567025309      -0.733612637583553     
   1.17794730701483       0.621452787959452      -0.734956040116240     
  0.482634426375078       7.896585190808136E-002  -1.50843892109783     
 -6.679816466005781E-002 -3.751576791290062E-003 -1.065733942139328E-002
  9.263245091607397E-002  0.480304851232890      -0.137005697679327     
 -0.606301748531504       1.107244620064998E-002 -0.658321582883775     
  0.334727782511549      -0.204269602320952       0.912388330709320     
   1.02264946696289      -0.195199383361469      -0.211454837304978     
  0.914739056139126      -0.297256387810266      -0.629259382848712     
  0.945183089911986       0.573972407815933       0.778658026516550     
  0.598749975859094       0.365453600061929       0.180086988239876     
  0.328113530760500      -0.368929573098161       0.633879969450278     
  0.425056510524164      -0.194220596429803       0.421713243070023     
 -2.271441322092997E-002 -0.444591420188581       0.599166682352681     
 -0.198421566294977       0.358185609250176        1.46772000681025     
  0.443052091514784       0.185166299362449       0.246581338801826     
  0.449495857483517       1.812128217503064E-002 -0.778067336285762     
 -0.271454598125993      -0.214169208083800      -0.181629340967300     
  0.211546152388595        1.80071011977153       0.618580432514532     
  0.283465598364887      -0.570906999833109       0.436575245509252     
  -1.03762613794469       0.509316063917012       0.168518860270838     
  6.595069153206093E-002   1.05611602805246       7.825384022572336E-002
  0.390468517810554      -0.545476846506063       0.729817221554563     
 -0.526286239228242       6.870725948753341E-002  3.780838294470310E-002
 -0.713519748641739      -8.645252866778011E-004 -0.543301284713821     
 -0.865585676773389      -0.628547436906752       0.975255687458211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.05819809648822        4.23686472268699        7.25867775243075     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.440997286756896       -1.28456525644777        17.6437799883035     
**************************************************
     Configuration num.    924
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.199378806228904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97262851356344       0.171930910817668      -2.654661003188480E-002
  5.197662055453776E-002   7.97093371531833      -7.462421443088171E-002
 -3.801001009329513E-002 -4.345265773064746E-002   8.08657287534005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62119506360848        2.37647222695590       0.925334431161435     
   2.77102120714084        2.03201973806419        1.00692541728329     
   6.60931943711434        6.17658160807594        1.07083434117468     
   6.36995941611878        1.78959559965291        5.07507735345786     
   2.56020787686145        6.16575399603542       0.896306698777736     
   2.18289602189311        1.70097196233390        5.04915822351519     
   6.22222550387269        5.84698183340223        4.94284399597756     
   2.35821281431512        5.59189034743363        4.92703608821480     
  0.500289697080868        3.80447106292808        2.95692108913269     
   4.40471362351912        3.96731575831845        3.10641612189874     
  0.472911616729377        7.84609340183757        2.96622309194170     
   4.51566098796249        7.95899501215092        2.94018084077937     
  0.441513703610098        3.83064009023243        7.17182654763490     
   4.29362767394581        3.81876670850468        7.00738628806083     
  0.482838806011428        7.71220567248647        7.03925448417563     
   4.39810474965966        7.84749766264110        6.97636459297547     
  0.738296824414929        3.19529489278895        1.19189213857067     
  0.163366845775216        1.70847235329364        3.50761550741606     
   6.40958809913528        4.15559323787916        2.66931428942191     
   4.03360071505079        4.17600423597846       0.879519258624181     
   4.61717701945756        2.09072670099168        2.52734888073968     
   2.34429933537777        3.58577864373730        3.41624220526946     
   7.80627966258373       0.307833898346652       0.808663132665068     
  0.643702453592992        5.85081895190787        2.32047980263212     
   6.46506438079973        7.59099361928957        3.20316997736045     
   4.63087177623245        7.68912996194334        1.01082728464705     
   4.05647250679418        5.89505110095002        3.20079665428311     
   2.37915876472996       0.303743566684367        2.52350830765560     
  0.202410751034836        4.37338571965108        4.66367444477217     
  0.117081300478184        1.86387215304973        6.73473871358455     
   6.49516302945420        4.19111876225723        7.58985926773803     
   4.89125530909070        3.73941781024475        5.16407577324823     
   4.58452187212366        1.84782690375337        7.14434064229874     
   2.28821220224960        3.69145641102498        6.50539524279847     
   1.06981823107280        7.44387139513126        5.08387906024979     
  0.666242849186964        5.67217725784492        7.48644277546255     
   6.32581000950088        7.72846134773006        6.36496952709281     
   4.21521816306442       0.407987379475495        4.81111430615522     
   4.28091709672800        5.86155862869261        6.82687691633691     
   2.46916955837171       0.307837289292108        7.20292844832315     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.540781504591     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.47720555705909       -1.15863498429769       0.299224995312684     
  4.862347895149412E-002 -0.141353242206234      -0.396518074701969     
 -0.748047368282147      -0.527512815996900      -0.898110990309265     
  -1.05837290192367      -7.319519078922694E-003  2.923457171381909E-002
  0.912857557441721      -0.418531456475029       0.392211912409317     
  0.403257315544712       6.162897600165362E-002  0.168707850963994     
  0.209309104482828      -0.195027842643475       0.302402215594667     
 -6.705353879542297E-002 -0.297983332262536       0.556767975971149     
  -1.08287386154910       0.167696270068959      -1.930252641671139E-002
  8.781837147418110E-003 -0.995545480869964       -1.58428353911300     
  0.229424835937666      -0.683427344126898      -0.671926065120150     
 -0.937361923174199       0.601060665200172      -0.948101172206170     
 -0.252891326393325      -0.834591873147409      -0.716310958748975     
   1.12768672069029       0.998800146440784       0.471635088102651     
 -0.650815536012903       0.781860878289855      -0.713371193896894     
  0.990686065257044       0.630081075200388      -0.747605784208469     
  0.402243667766101       0.439557664306704      -0.739447219451753     
 -6.090573692393803E-003  0.243152148209786       1.598915345772413E-002
  0.417576479667864       0.603898194831829      -0.159544120729049     
 -0.579931032624672      -3.648562696611825E-002 -0.566602202681104     
  0.529896263575981      -9.376025880735890E-002  0.819657648794577     
   1.22040776536865       4.758992248967527E-002 -0.145901442851207     
  0.739821317793578      -0.478987875907275      -0.479615521664816     
  0.820715331934884       0.738403993547010       0.856517186085174     
  9.924962501256443E-002  5.794177621053917E-002  0.375699774971777     
  0.207845084976941      -0.405831359289116       0.230836704017411     
  0.363099261391377      -0.230096676507095       0.448544877050920     
 -0.267047412452457      -0.921157123087977       0.778112114324867     
 -0.358512256682944       0.436370957583911        1.82580981994277     
  0.170850381222845       0.136059300698371      -0.203956036437903     
  0.452204746563814       0.114462233822894      -0.618131769020578     
 -0.221911388353343       0.163228607747967      -0.377744694186754     
  0.388417501527980       0.869621270017096       0.733626128329939     
 -0.116999192434927      -0.308930372268883       0.417583701688460     
  -1.15526154207839       0.448535662972764       0.309511304191120     
  0.193069708992824        1.49991395973603      -0.162125182313564     
  0.511039257176050      -0.379949093257771       0.671600308717596     
 -0.256971702218057      -0.255891254517090       2.507098302895262E-002
 -0.781578677516848       0.210087796099844      -0.653606756477406     
 -0.442863525512458      -0.894341374376360        1.09910722654747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.25772974301794        2.70936907819254        6.95228850270835     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.956499052822521       -3.54846997189317        19.0573554643846     
**************************************************
     Configuration num.    925
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.199378806228904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97665875515279       0.160713705570178      -3.753769897711501E-002
  5.202933635155329E-002   7.98061416380670      -7.248400112451031E-002
 -3.801546493673676E-002 -4.345889365218211E-002   8.08773338512349     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62948283718603        2.38094203767688       0.887205449919079     
   2.78420194372583        2.02858732275398        1.00595138285333     
   6.60879185990658        6.16314804412119        1.07320424357737     
   6.36465685062129        1.78365250485688        5.08535586755933     
   2.56144571643778        6.17566104640833       0.899030211146908     
   2.18672122200576        1.70835735640781        5.04641957310282     
   6.23258653369847        5.84694783162136        4.94004509385022     
   2.35885126040376        5.59209497272843        4.92023262568630     
  0.491146120607630        3.80872820052086        2.96008125033014     
   4.39290309751569        3.97841598004269        3.06426033172601     
  0.467618203525101        7.86092499677602        2.97911993442486     
   4.52639100994806        7.94579588330204        2.91380840841823     
  0.465825178850590        3.84320578193496        7.15766108951004     
   4.27585212379343        3.82268936376277        6.99426203315856     
  0.502555517835924        7.71502580447521        7.04045582491338     
   4.39725462068596        7.87033105824436        6.97227321207023     
  0.737846297073126        3.16015643250819        1.15448525795515     
  0.142904460779830        1.71345694796047        3.52290882961308     
   6.37978093049637        4.15427884114035        2.66247943838963     
   4.01511413618186        4.21105969590225       0.865185479533703     
   4.60558147558562        2.09309239448804        2.52624492339133     
   2.34370994962745        3.56688433112474        3.38077006678036     
   7.85148662872445       0.294967062247192       0.773600553151314     
  0.671546260523765        5.83384332344706        2.32256374799897     
   6.53121302941510        7.63203597826553        3.18814608677010     
   4.67338098570414        7.69901126010705        1.03094855896419     
   4.08594582862491        5.91515307326250        3.20972166986137     
   2.38357374730340       0.336938490053136        2.51172370678877     
  0.214065343986131        4.41921686098346        4.66415703179577     
  0.147058999895165        1.88994454197854        6.77968895599048     
   6.51100497420569        4.19105951072608        7.52856891162932     
   4.87019522464961        3.70763306110779        5.15024932971206     
   4.54004245775356        1.92243549399269        7.12262188592963     
   2.32077941362078        3.68211319276784        6.48344881824865     
   1.07539357924738        7.45179858246674        5.07029674839160     
  0.662892765589144        5.65978688107560        7.53609351883103     
   6.32051454620233        7.71565192625749        6.37674802319716     
   4.20527485090551       0.461744252455091        4.78349757286066     
   4.28197342674014        5.87200004375707        6.82275915861658     
   2.43169842625772       0.322192433819225        7.19709149934574     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.376829957837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.30962832327678       -1.31294391281602       0.334771992610640     
 -0.219676417566240       3.211066105732518E-002 -0.469993990065691     
 -0.403642969120460      -0.426168126810908       -1.02304053407860     
 -0.970236511190960       9.709635955027336E-002 -6.788946349542076E-002
  0.765182977413974      -0.344211727280177       0.377933278375978     
  0.426163062671823       1.770261047284499E-002  4.816603940889876E-002
  4.831991854168819E-002 -0.306441393294368       0.342876955206958     
  2.852856702210274E-002 -0.227246681254721       0.427561560853762     
 -0.863499522392825      -8.053494003377878E-002 -0.522561369046460     
  0.104262950995737       -1.19994901056932       -1.23848807321765     
  0.638747670894800      -0.526381104191610      -0.819180246934165     
 -0.869670898276131        1.18105521542689      -0.209240332488670     
 -0.375985832760863       -1.08753072363812      -0.593081617174850     
   1.32939601385564        1.45629432643788       0.332064678751327     
 -0.715314663542033       0.855496450598723      -0.727916193914139     
  0.690117371888054       0.563420119425247      -0.738597509715589     
  0.221293563668546       0.805860015424532       7.664514841977144E-002
  4.734551322096518E-002  0.335933317328498       1.957524226581383E-002
  0.705177975693033       0.668760916819929      -0.231266199496125     
 -0.446818578557329      -9.699844135948361E-002 -0.433162350815884     
  0.682507451192813       1.530281796855530E-002  0.589639518548220     
   1.10852418839698       0.258380405104405      -2.790255702101299E-002
  0.465350181889322      -0.511487030862846      -0.265492490798064     
  0.605241052399666       0.871372603140417       0.813758544180239     
 -0.534921751485857      -0.256920851670342       0.492436627890027     
  9.456958061351513E-002 -0.409907126329074      -0.303996956215284     
  0.277770464351088      -0.265753758911022       0.402219033181628     
 -0.415536574140816       -1.26290504416197       0.866905966327904     
 -0.345469225225619       0.245567598609552        1.66020952559341     
 -0.131154149222406       2.479099047749556E-003 -0.635266062162468     
  0.285876202107888       0.146283343756857      -0.411197643495288     
 -0.121530587354152       0.489932765277188      -0.477710841314750     
  0.578525935435777      -0.236692592089118       0.887819347637940     
 -0.502684054039324      -1.509702943041110E-002  0.383443555412176     
  -1.11410424402762       0.330935363727496       0.453268439907286     
  0.293333355026109        1.67405489761030      -0.365373591342997     
  0.580671684802822      -0.144349907011808       0.590465245917309     
  2.704018125949299E-002 -0.605240222738824       3.898103875978309E-002
 -0.808999083850282       0.270847480820599      -0.695850855859153     
  0.116832738531262       -1.04231078432039        1.13295358027871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.96317603852791        2.67463486900646        4.44806412732345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.07082926078158       -5.98011140909691        20.6576425922176     
**************************************************
     Configuration num.    926
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.199378806228904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98118852520638       0.149221381503151      -5.092008400774345E-002
  5.209720783246907E-002   7.99161264061388      -7.176240975346519E-002
 -3.801429948371629E-002 -4.345756131767340E-002   8.08748543669046     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63701033012041        2.38234663038972       0.848725421617479     
   2.79869771280834        2.02520874823155        1.00190777764957     
   6.60901059019374        6.15018360584935        1.07100223405357     
   6.35803406279242        1.77881617127387        5.09207882970931     
   2.56439147511283        6.18595696160117       0.900745467571944     
   2.19237762063336        1.71598126582979        5.04230794753041     
   6.24346814903657        5.84722561549349        4.93363125998246     
   2.35967701461582        5.59349033498392        4.91200821376724     
  0.477776652177289        3.81328910596307        2.96102005336992     
   4.38112010940107        3.98473812787315        3.01372620185462     
  0.465561528960571        7.87394037334546        2.98539465365621     
   4.53380090686384        7.93994681263283        2.88726057915547     
  0.487731798871101        3.84960843952416        7.14057086968205     
   4.26526418926068        3.83461372065638        6.98014455708266     
  0.518882701426639        7.72314182811608        7.03679026183616     
   4.39816716393493        7.89442242376884        6.96066904471539     
  0.742541133214690        3.13887183017778        1.11777822826850     
  0.125742134962564        1.72192372305034        3.53567090870636     
   6.35743803836793        4.16420415984398        2.65166053353830     
   3.99125632209866        4.24691326389526       0.846284825465086     
   4.60571494626284        2.09503716660930        2.52925084240575     
   2.36266462238127        3.55142323886042        3.34027195959481     
   7.90047398151786       0.274497234685890       0.734194814331173     
  0.710607591476967        5.83205057056912        2.33455252002846     
   6.59207623971033        7.66444901856977        3.17243870948418     
   4.72358261593297        7.70792898489129        1.04305228737571     
   4.12073390392911        5.92847865824084        3.22406320347496     
   2.37992410356104       0.351019505676083        2.51166084068075     
  0.216936599273396        4.47498923824681        4.68833190544318     
  0.173915593942783        1.92144518740331        6.81305266630254     
   6.53080076288830        4.19093490942267        7.46138228839106     
   4.84832590221536        3.68347575838168        5.12727863585962     
   4.50381136687860        1.99584485405723        7.11280299261344     
   2.34666335028928        3.67176790353167        6.46269153827483     
   1.06578533870329        7.46610631191506        5.05613059159585     
  0.663060057533002        5.66987664067691        7.57787611768667     
   6.32361650365465        7.70157931901496        6.39359977348409     
   4.19237327972257       0.509242770860277        4.76047235867490     
   4.27315887423010        5.88935775129409        6.80644831904700     
   2.39515580088717       0.319867748875989        7.20964129413710     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.181366998186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06905697695066       -1.43717947137626       0.389164350339647     
 -0.489835186066280       0.107490564602314      -0.402382495972507     
  4.874809341919250E-004 -0.281527632917418       -1.10404878532897     
 -0.849307543444260       0.176059298951080      -0.237516361666846     
  0.545007875197129      -0.196615594898702       0.342081923222663     
  0.363634607614363      -6.372095235258661E-002 -0.112068797514969     
 -0.115143682491620      -0.354071621322338       0.384536168396455     
  7.640140601990186E-002 -5.022636638346415E-002  0.274439771351155     
 -0.501786612149253      -0.126850553708684      -0.503917712144189     
  0.226153745889182       -1.22434246648340      -0.783219135176460     
   1.11862896273015      -0.300386192382292      -0.889936561447064     
 -0.800854377655816        1.58011056496642       0.506261588945613     
 -0.441942574149857      -0.819783817648188      -0.432920463939874     
   1.40452890104903        2.04168701794571       7.968748177407040E-002
 -0.805557570047934       0.801032426772683      -0.795844487688470     
  0.436975594543998       0.396262483253692      -0.676877417225528     
  2.657561134492765E-002   1.03608263170914       0.667219502383411     
  7.473315852955778E-002  0.349403753997264       3.504326438123674E-002
  0.920914429143019       0.656108221668473      -0.338643521023699     
 -0.248422871144113      -0.218064493265745      -0.362988961818476     
  0.758101245019342       6.382866604475509E-002  0.276794634128709     
  0.710632932991037       0.415930029482979       0.110091622210021     
  0.163693804915443      -0.384388467475473       3.624765744000777E-002
  0.327411639908406       0.951679453038768       0.740771357933789     
  -1.22950090351621      -0.524640632968490       0.559503606350686     
 -4.585392946918800E-002 -0.378960010601526      -0.757378189931398     
  0.188707721401407      -0.253458420774334       0.299046718340902     
 -0.391236148584633       -1.35613896501221       0.808955013140656     
 -0.176016580853786      -0.165469400379771        1.11558852935725     
 -0.356314733196728      -0.214403618006759      -0.953752337422659     
  8.752504296414554E-003  0.141628926714407      -0.210291702998920     
 -2.260528004066701E-002  0.688015868365845      -0.395167126879379     
  0.744409106247857       -1.26292898335572        1.01425366980898     
 -0.665147116329560       0.231289920408322       0.388133661545976     
 -0.940522768267697       0.224135865615586       0.610208916201271     
  0.314352999177394        1.38067738088726      -0.578133673466378     
  0.620689403638405       0.124789002729182       0.462173959041703     
  0.305471686427820      -0.897863235421973       9.112534479696008E-002
 -0.799484915225726       0.137714618120720      -0.699045039303959     
  0.600892445136755       -1.01015326033915        1.03712260578320     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  6.403533711486138E-002   3.21865983746112        1.27945258975487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.80461198223812       -8.01790667377676        21.9608276327395     
**************************************************
     Configuration num.    927
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.199378806228904E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98503868113798       0.137701755873760      -6.257870005415644E-002
  5.217073655631095E-002   8.00228845491911      -7.270130962349233E-002
 -3.801801440216859E-002 -4.346180817445418E-002   8.08827578001367     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64064314582934        2.37884622123013       0.812056959841276     
   2.81220247382294        2.02178943656926       0.996744068721506     
   6.60755604605492        6.13796598586295        1.06801499928706     
   6.34957958984982        1.77475922118962        5.09803072295803     
   2.56745427377856        6.19563353996382       0.900733960026759     
   2.19789917302754        1.72356357912857        5.03897246334028     
   6.25384912795856        5.84697477074979        4.92790646622724     
   2.36103589319248        5.59538510704983        4.90335828611971     
  0.461605010106163        3.81779224854782        2.96011903590951     
   4.37070835449713        3.98514273180506        2.96102052096903     
  0.470157014196530        7.88560228476862        2.98527244721230     
   4.53817200924961        7.94033637824203        2.86482528652774     
  0.507225099767881        3.85284823757430        7.12259971769785     
   4.26185336116023        3.85460668049442        6.96800099948178     
  0.532490193923095        7.73356734271087        7.02985519317224     
   4.40040148809751        7.92143723105539        6.94565506187571     
  0.748217116232323        3.13168879337064        1.08796019345154     
  0.109998289449079        1.73407849116752        3.54412912540917     
   6.34302192641276        4.18098094436545        2.64232264151878     
   3.96295287708781        4.28075292753910       0.826184771749187     
   4.61272951859536        2.09930627763933        2.53421544865358     
   2.39399482264869        3.54557880701878        3.30278292233567     
   7.95251831461867       0.249711880298187       0.702485769833534     
  0.751219993578220        5.84800843456155        2.35637347967455     
   6.63819301759692        7.68600669049970        3.16597239554097     
   4.77503715331004        7.71309284921659        1.03780676830418     
   4.15954730487264        5.93836319143883        3.24512142940462     
   2.36666905700148       0.346265573912083        2.52773594189326     
  0.215046076440637        4.53166991169136        4.72687050692685     
  0.192083642303006        1.94860633525985        6.83518678576236     
   6.55261164775379        4.19738436814584        7.39707481594553     
   4.82663179156152        3.66515752766874        5.09627809362681     
   4.47979603291587        2.04957946972265        7.11987056869761     
   2.36566944571626        3.66284329405247        6.44632843688767     
   1.04542159195790        7.48162861461793        5.04849016362115     
  0.667175840639694        5.69487733387929        7.61155052021640     
   6.33759786661165        7.69029912927683        6.41638676166711     
   4.18133351156078       0.547113497673704        4.74239544281197     
   4.25392809001497        5.91103882147287        6.78173931314543     
   2.36811327155370       0.299633332972356        7.24370231312481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.024577258948     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.773570221805997       -1.50590873194765       0.423084024420737     
 -0.762624413372085       6.243485894640675E-002 -0.256182052335556     
  0.386240035780954      -9.180807566033254E-002  -1.17930738894648     
 -0.705049572739960       0.209168330470756      -0.423454006582478     
  0.314153651832955       2.872948203302119E-002  0.275813498061563     
  0.255822829423606      -0.159468217176760      -0.252595407301368     
 -0.296186216908438      -0.294086290268936       0.443254172697609     
  0.119887155334945       0.178189837493455       0.150703694723722     
 -0.108104634825611      -4.479246875210990E-002 -0.283113501126613     
  0.393912048007889       -1.01330384585237      -0.257154080980853     
   1.43884803631219      -0.108738047269813      -0.875796143990883     
 -0.708731539111939        1.73399464625408       0.943278020775314     
 -0.495198587417109      -0.265597001609808      -0.256099029473766     
   1.37984957275498        2.44643893700171      -0.231700614027770     
 -0.946619865190608       0.660598814510341      -0.845597138139399     
  0.297215517826104       0.141612294422177      -0.566752717789743     
 -0.143469924352336        1.14313418129358        1.03084919937956     
  0.124572289070209       0.380660491281204       5.028525675597002E-002
   1.08259569518055       0.571535550888706      -0.471971488594833     
  1.542751690502070E-002 -0.395425223287409      -0.290730900715552     
  0.773523083217779      -2.311859413400531E-003 -7.423110749421737E-002
  0.150852701372092       0.488441962492817       0.224737346464709     
 -0.161859113325313      -0.152332625229992       0.376228315942911     
  4.941160292760662E-002  0.863423453551427       0.693779024660971     
  -1.78979777870164      -0.706998438753508       0.549733072845205     
 -0.234638673436870      -0.282925307095692      -0.850988301529159     
  8.874937594254821E-002 -0.244334976434814       0.124721506252610     
 -0.180866373653361       -1.20287588354894       0.613556143203007     
  4.558122747395620E-002 -0.671756688701351       0.508018773044056     
 -0.476956268398923      -0.438889536811128       -1.15099797552395     
 -0.273141757937696       6.660509467450365E-002  2.101637872307536E-002
  6.613464252422155E-002  0.771820261682801      -0.180563048594159     
  0.881198535626399       -1.91168987351316        1.07142663735182     
 -0.744825176718087       0.391661599082822       0.403397294671563     
 -0.686971427772861       0.179503433885007       0.729265101744794     
  0.287941651556162       0.841571189260224      -0.798122461106302     
  0.602824866395916       0.355038679623075       0.304528419710223     
  0.518386825284639       -1.10835789091655       0.175236725787165     
 -0.740922809964448      -8.926221044665737E-002 -0.682356008235777     
  0.944792963013105      -0.833560966549598       0.813688674995372     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.11468494423379        1.68961446356385       -3.87725840233689     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.69388374604257       -8.56955104439966        22.6499825345798     
**************************************************
     Configuration num.    928
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.239092297618010E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98828222698491       0.125293920252920      -7.408941159664650E-002
  5.224260834687444E-002   8.01238456346668      -7.408985833139750E-002
 -3.802722171469763E-002 -4.347233388017765E-002   8.09023462194758     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64214764156742        2.37184135872117       0.775822285963439     
   2.82301529703724        2.01747546048442       0.991613198015844     
   6.60530345733043        6.12371409809264        1.06345966340068     
   6.33951135564619        1.77018980485209        5.10273315350899     
   2.57048474009114        6.20423938085004       0.899294082905076     
   2.20415944398799        1.73094810073096        5.03628631903092     
   6.26251022217762        5.84490602904478        4.92219121696426     
   2.36218708674669        5.59665946648222        4.89539850122237     
  0.443822412535282        3.82185307905381        2.95753759200608     
   4.36127737576316        3.98017136883164        2.90780633080064     
  0.478770715670220        7.89571419866913        2.98125250391677     
   4.53937131050680        7.94618832404959        2.84801677228031     
  0.522426233489231        3.85350884502740        7.10271417869939     
   4.26558692438436        3.88236013115885        6.95644331724497     
  0.542761804646979        7.74641018712671        7.02086766527339     
   4.40173565949240        7.94769111871686        6.92774209527606     
  0.749215872391659        3.14175305036030        1.07007564777090     
  9.852508796632761E-002   1.75430646048778        3.55326419309787     
   6.34393060207922        4.20677660012773        2.62511715418958     
   3.93236108072540        4.30829519384273       0.805325838706019     
   4.63114747326563        2.09974590713773        2.54164950085500     
   2.42922897460297        3.55051751008112        3.27085628590847     
  1.682273351027133E-002  9.780811169080995E-002  0.753972368700048     
  0.792413505757808        5.87787478979056        2.38976985967377     
   6.66505864746972        7.69910042278910        3.17116067714768     
   4.82387226940462        7.71322633640604        1.01816368960050     
   4.19708360809808        5.94181524155058        3.26880220314106     
   2.34505853122108       0.322093871272516        2.55377824060947     
  0.211894499681221        4.58037924351730        4.77341078629891     
  0.204031602377142        1.96809663284588        6.83874773692324     
   6.57015457494103        4.20285432591315        7.33495097769659     
   4.80753267320699        3.65706797348408        5.05809215852553     
   4.46820097199603        2.07761436738867        7.14169207373340     
   2.37726371147771        3.66349076772955        6.43519052822646     
   1.01350869177806        7.49949845266183        5.04828680122009     
  0.676910347651554        5.73190753216662        7.63690068120264     
   6.36054526236620        7.68081096658725        6.44551237278649     
   4.17594043410183       0.572659127517013        4.73200413649042     
   4.22602332010522        5.93743835724740        6.74968389652917     
   2.35723213779714       0.266269115014258        7.28905881618077     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.993163822532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.496762040368521       -1.54896032805409       0.458172055561233     
  -1.02369324897360      -2.656105641552480E-002 -8.852363582584574E-002
  0.713930830992250       0.152800368748547       -1.24052733338439     
 -0.539437908655408       0.226132262297497      -0.621569209901891     
  0.100762673264846       0.285116217845260       0.235274300431358     
  0.118668978859094      -0.200123133352215      -0.360978222077088     
 -0.445083521274125      -0.159741254240488       0.484284055311463     
  0.134739357029596       0.408372911836514       2.631318089395208E-002
  0.227979146111547       9.239908219457321E-002 -3.579874241395076E-002
  0.670790511273748      -0.637498925310129       0.285129827683236     
   1.43143265995459       2.204549175274721E-002 -0.745591056429691     
 -0.535845535575321        1.64940718693750        1.06784259587150     
 -0.525626393385292       0.390768052185893      -0.117331196703815     
   1.32629416357125        2.37793546016295      -0.476039513040016     
  -1.11919507252672       0.489247768866168      -0.778863138902577     
  0.299766018043224      -0.108726791847302      -0.428759368661822     
 -0.214987648980462        1.08816593237380        1.12430207389202     
  0.195958015982506       0.368854043808097       3.025391967888209E-002
   1.07968118551487       0.395502600883378      -0.572676586198997     
  0.328852322041007      -0.605806072777754      -0.171913589397346     
  0.684996488422819      -0.115929968142317      -0.433598131989307     
 -0.405071717081723       0.440349454776715       0.297772674964466     
 -0.450478616661776       0.134643199593273       0.656813038173543     
 -0.219236616739821       0.632524466438500       0.645688444739419     
  -2.05482337556977      -0.778522507686861       0.454417474027168     
 -0.464168247428700      -0.142790754174232      -0.607521860692790     
 -1.046858434830153E-002 -0.192641192332192      -0.110130687940387     
  0.205595667286148      -0.827016454655632       0.347383860671955     
  0.241280409035031       -1.11578440689412       2.106349609582834E-002
 -0.499072648963555      -0.697022854342758       -1.17249509413780     
 -0.466855102675060      -2.282096540172370E-002  0.253747214502971     
  0.141811183825577       0.734391055594143       6.779603879022969E-002
  0.946766321028368       -1.97602496094203        1.00656281616805     
 -0.820176198531134       0.404695239891427       0.401357832119892     
 -0.379794754265861       0.185069560292086       0.797978798634075     
  0.184557655145055       0.255960704673695       -1.00424931389256     
  0.454203650770603       0.535699515959344       0.148287541040803     
  0.621553179253586       -1.22593170494957       0.253228642412920     
 -0.617147431259429      -0.338614314221608      -0.630026312406880     
   1.15861497728679      -0.574681706291026       0.527072993490403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.68048713253639       -3.52174764489770       -10.5015231783580     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.32051506682562       -7.69022334867185        23.0983933501925     
**************************************************
     Configuration num.    929
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.239092297618010E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99055966587741       0.113249275628389      -8.277503326295495E-002
  5.231259952250864E-002   8.02293156707323      -7.444935992895906E-002
 -3.803491376841644E-002 -4.348112735772054E-002   8.09187109486620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64155814715159        2.36214117016850       0.743121061191246     
   2.83097008582925        2.01269002598047       0.986902847335267     
   6.60345821798918        6.11022176516923        1.06022574213876     
   6.32724705063074        1.76642367065121        5.10936194607069     
   2.57228912798855        6.21263588761134       0.898202648448576     
   2.21022289337670        1.73846702525296        5.03399053226603     
   6.26868744112778        5.84208519643296        4.91972805769517     
   2.36406700003641        5.59933603693418        4.89012099020111     
  0.427961037546855        3.82625527269065        2.95393752247024     
   4.35467197545854        3.97125888710789        2.85882302232093     
  0.491270046551701        7.90647603432196        2.97705482892966     
   4.53888661451431        7.96159698934375        2.83887175634543     
  0.533609599232556        3.85474841909561        7.08253781537354     
   4.27592899920440        3.91854827545386        6.94740486251730     
  0.547050660695941        7.76255217777294        7.00953806000614     
   4.40296946189231        7.97334732424972        6.91071302770960     
  0.744976516712293        3.16876329533008        1.07051751028951     
  9.020510857307626E-002   1.78406980271001        3.56180846438890     
   6.35583382898904        4.23996955558395        2.60112728212175     
   3.90602092668214        4.32830547114674       0.788736280302884     
   4.65819267405533        2.09651046013636        2.54639186797616     
   2.46234074743062        3.56137105537161        3.24198140064777     
  6.185325549198505E-002  8.762783740769500E-002  0.755790338272631     
  0.828325301563400        5.91455235818845        2.43525115067098     
   6.66225315356575        7.70148946900916        3.18910811042321     
   4.87176569309757        7.71476943395478       0.992690926345702     
   4.23207194256658        5.94238499649292        3.29344850769282     
   2.32058708785903       0.286958398911016        2.58508800682794     
  0.213799897396679        4.60936116325465        4.81926376027412     
  0.208507986131730        1.97941835270996        6.82554593461840     
   6.58024246588198        4.21080756352943        7.28150381878267     
   4.78959539345906        3.65835340225590        5.02075421481276     
   4.46790923999454        2.07598204406168        7.17544789969827     
   2.37622984329856        3.66788155254795        6.42960822558761     
  0.976013279038344        7.52447711898906        5.05970014003306     
  0.695513672782601        5.77134308083879        7.64937862519100     
   6.38535962868302        7.68048516525342        6.48261052541436     
   4.17570927762024       0.580225959005327        4.72603569878985     
   4.19134855414441        5.96157676235701        6.71191515914436     
   2.36807256227130       0.224381831693587        7.34086054092818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.125734303525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.268431631274429       -1.56355962483152       0.512949914762124     
  -1.25228080309791      -7.594229124934401E-002  3.541531690832080E-002
  0.923171184785799       0.431130143578222       -1.27032261732104     
 -0.372465630890332       0.249196750124561      -0.825487117533023     
 -4.190065280994186E-002  0.506231091846502       0.253496729472616     
  1.908874956348344E-003 -0.154534831885351      -0.436773409311754     
 -0.521344799670029      -1.950155480421074E-002  0.461788080499101     
  0.129450202802503       0.563832121181621      -0.114039355320458     
  0.479341082303243       0.221769044592487       0.175139285562843     
  0.991288009048647      -0.161960454304831       0.810938736026613     
  0.865793817182033       6.327672490862032E-002 -0.515024451806170     
 -0.267249842556857        1.33759673428589       0.947568122107191     
 -0.596587026017666       0.901494700758297      -5.592969657024904E-002
   1.22738951984232        1.75167720720265      -0.575739606225825     
  -1.18104062099774       0.358808771334035      -0.464821628880075     
  0.385736098087987      -0.366274245583162      -0.249409929943473     
 -0.208814138453290       0.913766130936222       0.970269431942302     
  0.264784691938208       0.264680848196127      -6.430677088330988E-003
  0.888526610075541       0.153766768670493      -0.574227301076609     
  0.605279385951168      -0.775751291701012      -0.129755850423747     
  0.531569835818517      -0.258341883254807      -0.713558655022696     
 -0.798634267732983       0.313313868522289       0.359537880674609     
 -0.618468577603416       0.369254555142310       0.755926276227960     
 -0.417582217707187       0.334460626589946       0.558066424842061     
  -1.73611670048954      -0.680397154194939       0.295722754601544     
 -0.733422768608375      -1.764541888274975E-002 -0.223553143141498     
 -0.135266377189045      -0.115195508710407      -0.350771546793095     
  0.678180530179788      -0.369804013193403       9.972960287026188E-002
  0.316355044936597       -1.35116324951453      -0.314638680649616     
 -0.448284207731810      -0.886404782904980       -1.02411057817939     
 -0.504094016660893      -0.112496117997653       0.440044088949383     
  0.202920451560488       0.619848639925827       0.328040792732958     
  0.932867720609541       -1.44251458954630       0.789567652245920     
 -0.792737289927129       0.315322484078956       0.377327824266530     
 -9.298165192525287E-002  0.185676890385720       0.749216921217186     
  3.044371500310684E-002 -0.181934542851029       -1.13665314729447     
  0.207544056437858       0.607339649157955      -1.443190003857530E-002
  0.594992754671144       -1.19442210613466       0.375497524671405     
 -0.424068658965627      -0.436961444822546      -0.531069048688591     
   1.13889327119102      -0.315691332743893       0.218142268117011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.30966260095049       -12.5724665703818       -17.2614170178919     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.58847335844981       -6.29985299029599        23.9882748123979     
**************************************************
     Configuration num.    930
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.239092297618010E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99146052667999       0.103640514693086      -8.969424743111942E-002
  5.238489149450734E-002   8.03297238432011      -7.600472770416232E-002
 -3.804487835866899E-002 -4.349251877614011E-002   8.09399104655844     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63805532674964        2.35188339669857       0.711983000378741     
   2.83525011841742        2.00862815769556       0.982567609684313     
   6.60301915104081        6.09967965025831        1.05602398999277     
   6.31246016948220        1.76571944385445        5.11711283422459     
   2.57140037472892        6.22281654007714       0.895608995641965     
   2.21585950511154        1.74666003535509        5.03211769936207     
   6.27245657927533        5.84061479619187        4.91946152557859     
   2.36700672072034        5.60424549552124        4.88525528198163     
  0.415111076606355        3.83040860215799        2.94968108647713     
   4.34994591626020        3.95951626748188        2.81432759115537     
  0.506537775657221        7.91532074050928        2.96907822535155     
   4.53931581998659        7.98422690127086        2.83280330251910     
  0.540787542355336        3.85855300458531        7.06237254507221     
   4.29444825144354        3.96454649240588        6.93631738942995     
  0.546778831411029        7.78086213209165        6.99619535719961     
   4.40511999000955        7.99791224396499        6.89377653847621     
  0.738466494209229        3.20801937969047        1.08504772646007     
  8.691243358337995E-002   1.81925990932100        3.56687137764412     
   6.37559242224317        4.27455842682506        2.56613485012060     
   3.88555030632342        4.34089953234347       0.773538268744618     
   4.69352728029404        2.08982348703265        2.54284977155074     
   2.48972472683108        3.57937904159660        3.22180469160218     
  0.101015455927382       8.598732360748519E-002  0.770403092858660     
  0.852869862803889        5.95218968225401        2.48500881005980     
   6.63633240454324        7.69525948196418        3.21093737654705     
   4.90868407305047        7.71632982869421       0.963249596206047     
   4.26038915680463        5.94463687707422        3.31292095214385     
   2.30421602897567       0.247540310992335        2.61926586479146     
  0.224364790521027        4.61506936575601        4.85785878964436     
  0.204075825362696        1.97870060055276        6.79816276362568     
   6.57985782882187        4.22177401614736        7.24219571999267     
   4.77351298158630        3.66922846437444        4.98829755242883     
   4.47724852107112        2.05241959222164        7.21647426074064     
   2.36329261813521        3.67594442665111        6.43535413544859     
  0.937500802475344        7.55034091750885        5.08205493706950     
  0.719774066404902        5.80448119284155        7.64702147065373     
   6.40544257063514        7.69169795508126        6.52326739635318     
   4.17937317331279       0.570424298139347        4.72352714058294     
   4.15367533614290        5.98192174738686        6.66877056183865     
   2.39575157910315       0.178806624115918        7.39906185713970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.312568641908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.566342166116359E-002  -1.57610154599250       0.604076640747546     
  -1.39681581810087      -8.717877479647047E-002  6.924105536455979E-002
   1.01900288949919       0.729287389735169       -1.29759318821343     
 -0.191191009573043       0.247417735236460       -1.03278692760472     
 -9.782564188946719E-002  0.615698366640433       0.310526712104173     
 -0.104148916713092      -6.163727836978668E-002 -0.474623509806438     
 -0.504118403892759       0.114223863279910       0.373194501234806     
  0.115975071658986       0.658473053672202      -0.248371914014738     
  0.668310472564916       0.326926548089846       0.372512176293497     
   1.31351575319888       0.365953387404146        1.22927369146521     
 -1.163396073225016E-002  9.184730966139940E-002 -0.240115496798822     
  2.232095298931772E-002  0.889249646439494       0.709926523529129     
 -0.760010446305738        1.15795851791981      -1.865666362355387E-002
  0.980277667791361       0.868684542625095      -0.499075457768024     
  -1.11674662106158       0.281988159041950       6.683589316431819E-002
  0.482435479276701      -0.643569941543105      -1.412630269821607E-002
 -0.179672858080319       0.689302686386611       0.708927300302913     
  0.315709134039300       0.106801092418108      -2.763723755672084E-002
  0.564210237598085      -0.117333031991363      -0.448460171992051     
  0.811052263592848      -0.862111770759153      -0.193041749176884     
  0.325135595447259      -0.375862808095632      -0.864074673135664     
  -1.02268071751316       0.113616003946090       0.388470320228393     
 -0.678350221801953       0.511130963849419       0.676806083322169     
 -0.527716106319052       2.464344065354186E-003  0.425355502365033     
  -1.09701345585909      -0.477487450950368       0.123788138025080     
 -0.953833177133459       6.535606301588968E-002  0.193673366175317     
 -0.246427193189963      -7.279095735454882E-002 -0.550373559608238     
   1.13901126564356       7.848507132656266E-002 -8.602563456217172E-002
  0.213813508626270       -1.40678917751664      -0.594048442666933     
 -0.330105577779528      -0.865550568743457      -0.748514760138664     
 -0.425600387798241      -0.192181735312658       0.544640053017265     
  0.256397329311215       0.465837200969764       0.592945616681933     
  0.865037323404157      -0.651765220613256       0.454977735359039     
 -0.539967383820486       0.130919007137571       0.307341483150299     
  0.157270950321664       0.181686311580247       0.547742733608223     
 -0.155768751064416      -0.443084001842964       -1.18440870619946     
 -5.285540751517938E-002  0.577126084149431      -0.212439334198629     
  0.470586310300844       -1.00820920796638       0.517770238053762     
 -0.166875471282381      -0.402162700157053      -0.399648995620709     
  0.914724330314760      -4.065594214394097E-002 -0.102833458081493     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.20484549134361       -22.3497762764435       -23.2486307255816     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.45985190715903       -5.37012870987899        25.2150395084685     
**************************************************
     Configuration num.    931
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.239092297618010E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91797733681970       7.671273668983179E-003 -4.623912500468043E-002
  5.299693638310586E-002   8.10628041075360      -0.105416325722958     
 -3.792635942623852E-002 -4.335702913542156E-002   8.06877632068117     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56887039837231        2.06760369982080       0.624069317525314     
   2.65700449419931        1.98253068636243       0.981421801644450     
   6.60153170812953        6.07922732409080       0.959488896102740     
   6.12503439413895        1.83673806487784        5.09210668909747     
   2.54640770464154        6.35061159296368       0.955766881095264     
   2.19884992301189        1.84534538082275        4.97957236068784     
   6.21597696144233        5.87106229337342        4.92119728727725     
   2.37422590199483        5.75342409289697        4.73558991799058     
  0.458435370385636        3.91961725554655        2.85271790269530     
   4.56673466682254        3.97513543019212        2.80061677508216     
  0.438831068240839        8.06568287377436        2.99836421835506     
   4.55613193056770       2.349985789414860E-003   3.08196383276856     
  0.456904403137629        4.01420187034463        6.86846340597621     
   4.42210911262454        4.15015244679623        6.93151176171726     
  0.475641799975569        8.06008854673350        7.01239825529539     
   4.49677006461101        7.99741749669073        6.99410711256556     
  0.751003236212013        3.73339063734596       0.916798130266449     
  0.238730566925712        1.82520027293057        3.42281251591854     
   6.46947492530371        4.17318749102102        2.52354282531458     
   4.18984339720458        4.54265608005976       0.733988602238302     
   4.67332346563465        2.14907282995954        2.29348186975937     
   2.45297126335965        3.56871599999844        3.26390988990128     
  0.198149230070424       0.287529566291083       0.992493769993536     
  0.699092022285032        6.19361473601418        2.56964581931105     
   6.39529309935752        7.67905404949093        3.30577116384337     
   4.68622253902147        7.35722351954242       0.973333711574612     
   4.07571761697859        5.81559245669171        3.06032348039909     
   2.55788585305479       0.340484365339520        2.67167629022014     
  1.012272125905067E-002   4.08898532285378        4.88466905173066     
  0.173302187779880        2.10606736028909        6.76392566287500     
   6.38500338119724        4.34077941436786        7.26239373982878     
   4.97257650152011        3.84297179440884        4.96409717047588     
   4.73563818582741        1.81041018363407        7.11888465314280     
   2.62463816445554        3.67719717834667        6.58901951467617     
  0.992026389947354        7.69830651315890        4.93543528732100     
  0.656460694209488        6.00753771093492        7.05858535043213     
   6.51524687885251        7.78907888531294        6.54355926084018     
   4.16605803744550       0.485493166252851        4.91740996782249     
   4.29690961563664        6.15972714367758        6.38526221552418     
   2.33597840041209       0.252549350072565        7.42654137276302     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.118880639238     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.231745511893011        1.30025485771814        1.22583748497616     
 -0.625507430939629        1.43227707409090       3.473340093744795E-002
  5.258442369063318E-002 -0.749604927137265      -0.623060660342086     
   1.69771672991248       0.515836735022062      -0.774703876805518     
 -3.588742901696486E-003 -0.841188162374496      -0.317511625644936     
 -0.211894353541859      -8.893423478058247E-002 -2.062835031562687E-002
   1.14658257562793      -0.156109271624395       0.393148993242142     
 -0.274343889973142       5.748634249123437E-002  0.745751165784918     
  0.186224427367964      -0.531055514593594       0.745857280030343     
  -1.80083068577861      -2.229463974563299E-003 -0.325059824352721     
  0.801624350609659       0.340483155708502      -0.122698200142467     
  -2.34477735704092      -0.343480071957664       -1.55040702934492     
  0.352465648641130       0.772816571407711       0.690303024010661     
  0.723404990027498      -0.569899712381747       0.112104031025587     
  0.634068299086271      -0.776501656905760       -1.35833668074837     
 -0.231538433161662      -0.315833003524646       -1.25768957101728     
  0.104480198515098      -0.398612824672168       0.397027957840270     
 -0.459475847572076      -0.354690442635389      -7.806050409972359E-002
  0.708089691894316       0.598550651658705      -0.516426191473054     
 -0.398968336968506      -0.507647829186510       5.946782179673300E-002
  0.748003789453746      -0.819407987465067       0.159017953878568     
 -0.431341968319302       0.587741410978413      -0.112098691421191     
 -0.499680080419528      -0.228232530732300      -7.545900096879845E-003
  0.423936585431541      -0.618699663046081       0.223013073719027     
 -2.955625915501453E-002  0.233874948371203      -0.122198950448720     
  0.351533506483634        1.86438058013962      -0.139853466772390     
  0.279181308793301       0.560500698693718        1.12497866063791     
  0.464800271554061      -0.635035019710666       5.987429670791321E-003
  0.993795262780444       0.899150392049880      -0.596440734868004     
 -0.226433605382828      -0.835099481810604      -0.203970157653364     
 -0.599908919168542      -0.260501756398484       0.213230397077509     
 -0.884796050285999      -0.206776554735896       8.785167785847536E-002
 -5.085779830920506E-003  0.339517054601522        1.36351552615723     
  -1.10222025732647       0.332451562950970      -0.475928741972664     
 -4.220465013388630E-002  0.508565291687461       0.129168394497035     
  0.532080862621422       -1.00806699638831       0.634161437758185     
 -0.200598438461223       0.506852627215229       0.499161904040691     
  0.201963161383773      -0.385012372446443      -0.274524204759898     
 -0.806140122805207       0.151617853557091       2.521331622758500E-002
  0.536146196989658      -0.419361727175223       4.825098387462987E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3587997845651       -14.9196519690457       -32.5725773197243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.70247570645076      -9.424748752323135E-002   2.21888351853687     
**************************************************
     Configuration num.    932
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.239092297618010E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90691976756124      -3.615875014239942E-004 -3.656567078822387E-002
  5.301597159580500E-002   8.10855712974616      -0.106335546403880     
 -3.788198646083862E-002 -4.330630241177020E-002   8.05933603856803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56387621427462        2.05144949371800       0.642324677968905     
   2.63851134090613        1.99315966899079       0.982110206880570     
   6.60130206481640        6.07685805184841       0.952029357822983     
   6.12069792053083        1.84900337515778        5.07988008316684     
   2.54578874924331        6.34936644843179       0.958600796800607     
   2.19068695313517        1.85051955218940        4.97290520424166     
   6.21382418737251        5.87565013167169        4.92020045644027     
   2.36606883648201        5.76902976896954        4.72334019057202     
  0.464253836566174        3.91734155883967        2.82500620376717     
   4.57253279019613        3.96500968592826        2.81602870784003     
  0.434573338916222        8.05447589512764        3.00970831758254     
   4.53362659783417      -8.063407762805711E-003   3.09202192344018     
  0.465686298359626        4.02544023541102        6.86008772230353     
   4.41148479742625        4.11694253893312        6.94091837139143     
  0.432717347159758      -3.814558894063096E-002   7.09735503125372     
   4.48847418339784        7.99268054755689        7.00836693693690     
  0.767165038626358        3.73256119833375       0.908217634095606     
  0.216564513350283        1.88077750484193        3.41336382834028     
   6.49606005228234        4.18041268520787        2.53205133497845     
   4.19242882826373        4.58872731566026       0.778057766261220     
   4.64566542667779        2.11400252898621        2.30468932217732     
   2.45281954981919        3.56951367442204        3.26637367195340     
  0.175997505729607       0.257249564400877       0.996049924022290     
  0.703078308278367        6.18600696972500        2.53417206812168     
   6.39603556016468        7.71336469872740        3.30132709661478     
   4.69001080901532        7.34858507774457       0.957584370896382     
   4.05876726604388        5.86688723441217        3.07190084066474     
   2.52110313819298       0.338645770161108        2.64937621422875     
  1.565325288782100E-002   4.10137775151893        4.90270170989848     
  0.163095092425272        2.11494788531436        6.80667725401617     
   6.37295087535448        4.34302102743241        7.28351305317389     
   4.99012363281505        3.84506642543940        4.93656076602699     
   4.73398873361559        1.81443735966332        7.10648628090548     
   2.62107069323243        3.71166307033054        6.57584029704874     
   1.01845674688511        7.72234847772436        4.89482490483305     
  0.637023166391485        6.00106737639764        7.04461997792370     
   6.56301792495872        7.76912659466800        6.53046793457258     
   4.15994218986618       0.495171510785404        4.86963397779865     
   4.29380347881976        6.13156837615157        6.39706581732745     
   2.31315315728102       0.275680386907851        7.38043562501700     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.979036476623     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.270338507575689        1.18032901632175        1.22874801830030     
 -0.616885968634609        1.21888787862135       7.437012182257052E-002
  3.607246456708746E-002 -0.640308695640949      -0.646641554599943     
   1.77539486273466       0.330679779300418      -0.737921639128273     
 -2.600970069321687E-002 -0.739720135880443      -0.409818353631066     
 -0.185344477971356      -4.042742014144861E-002 -9.087412862143632E-002
   1.10219650116538      -9.912912058575613E-002  0.443548645403354     
 -0.193359612756792      -7.645154981643602E-002  0.844717709627430     
  0.386071295415653      -0.431594884421993        1.09173810398866     
  -1.84385508094364       0.301898527282663      -0.473725071196826     
  0.828879925453985       0.896427377820632      -0.571194885571092     
  -2.06410790423955      -0.443155955536326       -2.07507704768566     
  0.113077831140814       0.684467339744992       0.764267036269618     
   1.03589544490497      -9.533744807718772E-002  0.209898053631508     
  0.544304382961919      -0.840197590806347       -1.14280510440463     
 -8.852476787131001E-002 -0.451762338232789       -1.40906920377136     
  0.147116297225433      -0.343067340485882       0.187555993645093     
 -0.304035697867953       -1.05453831144893      -0.106890784087508     
  0.226169004265834       0.497033863676542      -0.541494581128813     
 -0.337038645568726      -0.931749007995227      -0.186666289510630     
  0.854293660297042      -0.310522374351153       0.163048506523064     
 -0.431976957146460       0.626110086324601      -0.171637217301307     
 -0.434843746704868      -0.101718929148312      -5.732927743332795E-002
  0.371437163285858      -0.551139518718508       0.560628860398645     
 -0.255379998872962       7.221390152317264E-002  2.329080431571614E-002
  0.232278795992669        2.03020212536659      -8.010511645240723E-002
  0.458938806850149       2.732251744871641E-002   1.10481716499021     
  0.568197338403428      -0.593850444057763       1.574749915025483E-002
  0.988757148644925       0.873554219807109      -0.535488349691929     
 -0.132111652365330      -0.838596691560927      -0.502308976206413     
 -0.648142371233075      -0.446369585362498       5.211578924131147E-002
  -1.01210682263614      -0.215579216277217       0.193947743800121     
 -6.234936273965379E-002  0.390387698977329        1.35048812569095     
  -1.16067992238395       0.140551466082039      -0.434443826365418     
 -0.110398786210961       0.435310481529588       0.337231304462821     
  0.698042450825635      -0.815328050162026       0.566949600738447     
 -0.918175704223276       0.610135671490592       0.388933797046076     
  0.116042431395894      -0.288963687149315       0.425844629718370     
 -0.758641344007336       0.376524399857649      -3.514760429004845E-002
  0.820827714184658      -0.375769104766458       0.201657272725331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.199339488612690       -19.6079578135761       -27.3983592052574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.53456316842212        1.21832912260805      -0.182624066609139     
**************************************************
     Configuration num.    933
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264579279802210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89754310723630      -7.322407329320881E-003 -2.598954013845946E-002
  5.303738984479065E-002   8.11090028471789      -0.107673305384036     
 -3.783380207786677E-002 -4.325121851423538E-002   8.04908488305986     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.56220738265834        2.03930779387774       0.664238727781082     
   2.62075570560973        2.00630430765568       0.985026741424674     
   6.60206960311384        6.07424302811670       0.943649187533658     
   6.12189613926099        1.86358453241221        5.06641181441201     
   2.54615930495582        6.34744520909614       0.959874107834315     
   2.18164144770132        1.85615797107548        4.96447404747141     
   6.21503000142620        5.88144708792995        4.92020007163496     
   2.35812963659346        5.78509988807026        4.71222316585610     
  0.472077711021121        3.91473199091668        2.80244015152304     
   4.57306152388831        3.95841211146126        2.83211149737841     
  0.431823068295009        8.04787273302001        3.01809139933829     
   4.50287455417329      -1.689520859556286E-002   3.09499110544667     
  0.476346804918069        4.03872925006505        6.85400959230458     
   4.40405180615915        4.08191351195822        6.95144819244790     
  0.444241156332027      -3.216708098535094E-002   7.06893884783355     
   4.48068134028431        7.98918492824105        7.01457404784468     
  0.782694628618387        3.72763076589514       0.904021122710161     
  0.187452876870572        1.92586255208981        3.40527167155412     
   6.51809999928854        4.19454739763942        2.53222579729120     
   4.19260855551707        4.61718525895690       0.820735316904208     
   4.62958609980615        2.07056975667499        2.31456049031744     
   2.44934617078865        3.58151517498628        3.26550331094843     
  0.145856980005084       0.222486607402783        1.00409585793866     
  0.710300318601620        6.16852714184721        2.50742264276136     
   6.39866649570831        7.75126574003484        3.29566848391682     
   4.69820639877265        7.36776766922211       0.945605520754201     
   4.04516788288457        5.92291220931831        3.10112319522710     
   2.49684249284221       0.325492629376940        2.63154445820699     
  3.805284451289271E-002   4.12594672170433        4.91010323516325     
  0.150530113375100        2.11365452261621        6.84056774205590     
   6.35339277742339        4.33706874043743        7.30738477870334     
   4.99252518612722        3.84402251886308        4.91455909172259     
   4.73239486802782        1.82550476413366        7.11321451130613     
   2.60196915232343        3.74818639566792        6.55335475217567     
   1.04343779704546        7.75229410436573        4.85807858709199     
  0.630403150111227        5.98172956560717        7.03705504770339     
   6.59841275632963        7.75914158257264        6.52261989701652     
   4.15704290872725       0.500565397494188        4.82814457118283     
   4.27808754523245        6.10976652264860        6.40629709378720     
   2.30219806173646       0.294419847113507        7.33846205678900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.968566413911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.205255263785143        1.03734956529246        1.26016891188346     
 -0.482593122689037       0.994120634316074       6.585125017775412E-002
 -2.165059345875298E-002 -0.481524755723161      -0.589457340864414     
   1.71387237975513       0.133374630957318      -0.644955106548636     
  2.347637546269705E-002 -0.657405176414822      -0.489623217631658     
 -7.944941111770271E-002  9.743911040027972E-002 -0.109713057459446     
  0.937747366409941      -7.915930995291255E-002  0.454679778372634     
 -0.125739000763166      -0.278834697645708       0.983415263505286     
  0.494774235445733      -0.222016971653848        1.35806433145642     
  -1.75666393041584       0.392013791938450      -0.626228243367788     
  0.802379448753497        1.06501668804864       -1.09266214346707     
  -1.53601916306300      -0.530893330264223       -2.55030390557338     
 -9.153964789508863E-002  0.397243049586916       0.807115872545399     
   1.02050105941868       0.294113029518143       0.190805839275991     
  0.472747908461218      -0.841176852072005      -0.814755064045176     
 -3.339403801891737E-002 -0.434188254128856       -1.44928578855482     
  0.187210840775774      -0.299730489180766      -1.190362825588583E-002
 -9.289756799598391E-002  -1.42932061939848      -0.124585821705901     
 -0.144964246791402       0.386536977586999      -0.485912272236355     
 -0.334415917946364       -1.17317100463913      -0.307024067725740     
  0.823997492977479       0.171343667478167       0.214603630095506     
 -0.426379065083011       0.536884558811242      -0.218374339227448     
 -0.262294325999134      -1.410133315254772E-002 -0.110109926897497     
  0.315474163157177      -0.375824086009423       0.834262999784809     
 -0.523110635554566      -0.111295990876063       0.174244420575529     
  9.515728954041205E-002   1.92143074052623       1.375810934413304E-002
  0.640445508234397      -0.289182522657062       0.916525931271905     
  0.487245258914707      -0.468698654638847       1.396984521906023E-002
  0.854166545839452       0.802773313011617      -0.452669031359363     
 -1.874470695658308E-004 -0.692172247344494      -0.800984811469453     
 -0.551858870715748      -0.566892619287550      -0.159460401503775     
 -0.981948399185789      -0.184598214389694       0.271411088618088     
 -0.146272405110100       0.365848780095068        1.17456197159189     
 -0.960917996648694      -4.987830192617303E-002 -0.326370776471871     
 -0.227670300658700       0.348055767887720       0.551938405756325     
  0.761788034329177      -0.457319131063438       0.505244238258961     
  -1.44751587781969       0.572487104332073       0.206820731265084     
 -5.176122953640473E-003 -8.851631418148163E-002   1.11439489237355     
 -0.600339682913402       0.504603814469156      -6.697769868362669E-002
  0.984083643803983      -0.323052808856889       0.337088330627702     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.68127895788243       -24.0451500382800       -22.1607835266375     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.51587740644795        2.85263797592611       -2.44144465567716     
**************************************************
     Configuration num.    934
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264579279802210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99057415047927       3.143706849624410E-002  0.235681980705135     
  5.181050591492221E-002   8.08844811022956       0.124121856122174     
 -3.697766251519796E-002 -4.227248845631872E-002   7.86694246986827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.44108715170869        2.23110374632389        1.25247960363353     
   2.57908673851071        2.22541385183108       0.888550511316749     
   6.71438367311242        6.30605279309783        1.11942470182417     
   6.37522880287953        1.87451195361964        5.01016976926474     
   2.74877209512402        6.38671136338258       0.922502231003798     
   2.42256039283051        1.97475062903959        4.89615171660161     
   6.31309553901077        6.10987307011365        5.04437079110477     
   2.36295117999476        6.00456847239899        5.27219652285598     
  0.541657098379973        4.14244893807332        2.82877462527014     
   4.46701629584054        4.16798752427835        3.01531309869850     
  0.406220172811111       4.424119636062083E-002   2.70962686364158     
   4.37429849442281       0.117313746189188        2.93752444493241     
  0.416908028642891        4.09061203726523        6.74452901139506     
   4.48765338516048        4.02757798497209        7.00750175234445     
  0.420702110764441       0.235816071911649        6.76704731032109     
   4.48308851675975       0.157774115293520        6.82624457916489     
  0.667749290238140        3.74853251383964       0.696586049263784     
  0.186668227004266        2.00187522739229        3.09637466703432     
   6.70295929392520        4.40208799412446        2.80801631967661     
   4.20474132944636        4.45560567101339        1.06457463404814     
   4.67840347389374        2.25046908956926        2.78693300623943     
   2.38599047915209        3.72889923943626        3.22475802784126     
  8.680571042987038E-002  0.548319895431421       0.726235856385757     
  0.914289599637549        6.28938417962690        2.43308368059824     
   6.42399483960973        7.95166638012211        3.43676853430206     
   4.92247828542954        7.86172419933982        1.11338549928173     
   4.37645646740369        6.15147906809016        3.51017005073509     
   2.54913645187745       0.300706358115154        2.39910902485378     
  0.248119889679870        4.62544587458133        4.83430151198920     
  5.473943332847562E-002   2.07754026491533        6.31467697363685     
   6.49754099339062        4.50948446281882        7.29760194351200     
   4.73838045063585        3.77236892172894        5.07592663738295     
   4.72051404926304        2.22318239235387        7.29861415862996     
   2.36571109422412        3.88532488859653        6.51946987821283     
   1.04513322590637        7.91488263789101        5.13204863470364     
  0.905930462091957        6.13425165608542        7.12564666644975     
   6.41535729744948        7.87176532140825        6.75575644634166     
   4.28173575097989       0.462590302195296        4.88962821448725     
   4.17234863336736        5.99867177654660        6.81777796540289     
   2.60145262558935       0.557735816358056        7.06097302103649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.734040561969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.984401089069451       0.891752940588636      -0.730380226885383     
 -0.369130995363253       0.864431824938091       0.735231939803373     
  0.244816709191293      -0.676910437798589      -0.337994531799052     
 -0.367238308090526       0.867382921093882      -0.772018600323407     
 -0.255169496444948      -0.236394056833119       0.816184385285858     
 -0.585278766373407       0.675081976634983      -0.543441372308710     
 -0.302447070399300      -0.966268001403647       0.246340557300298     
  0.384513527930513      -0.396106971178487       -2.13546618956384     
  0.535119662273768      -0.175579364664483       0.486446399057809     
 -7.518991258539437E-002  0.528021238310282        1.28897719813871     
   1.20943518993931       0.748728345891142       0.829823725090085     
   1.29926338804237      -0.680542000333230      -0.246224803435738     
 -0.310330009695958       0.329640421097918      -0.125416612550215     
  3.011389378026707E-002   2.03403157480955      -0.539000774465599     
  0.476113353789980       -1.50015390036053      -0.407973285074982     
  0.133758493905286      -0.585446011222453       0.953656291415902     
  0.311088344432810      -0.603620632577950        1.59964985013378     
 -9.740473020397823E-002 -0.248679886925581       8.488708088078183E-002
  -1.30411489847637       0.421026135607877      -0.401138851166352     
 -0.164336286181524      -0.313579704830409       0.263743124364133     
 -8.192941653803484E-002 -0.309851560812757      -0.353469578567104     
 -8.806227713334774E-002  0.291092116617158      -0.352503847212803     
  2.376178244324177E-002 -0.512133327678027       0.389283980304481     
  -1.04647164606928      -0.450543395232760       0.112579088496355     
  0.499058380755091       0.143267892135282      -0.162646133038338     
 -0.548902067852843       0.367169678988997       2.420000840974659E-002
 -0.433205953889675       -1.10695670892367      -0.503551782608415     
 -0.381466270878711       0.454764676799524       0.289165755125551     
 -5.491183488583621E-002 -5.787630247379268E-002  6.745180551786341E-002
  0.662539452566922       0.312242065060093       0.273559699214911     
  0.488075843986241       0.145493385925920       1.360219213142222E-002
  0.438340101987983       9.359552694265779E-003 -0.629044324342812     
  0.284424318225195      -0.989256684206701       0.373218885781297     
 -7.328939754329805E-002 -0.987434684191274       0.134438102191845     
 -0.547285704363741       0.630945058193727       -1.29772138741483     
 -0.577587237215243        1.08638318503558       0.981117501023002     
  9.346098975692359E-002  4.069778838500526E-002 -0.461221951739263     
 -0.391618821870056       5.132907344465658E-002  0.258305913194788     
  0.161107824677641       0.488272485965396      -0.562929707273495     
 -0.223501588480061      -0.630618959406949       0.380664258999584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.91590784451797       -12.8710273716548        15.7017886995063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.67813829790898       -8.67520930427272       -15.5750762737759     
**************************************************
     Configuration num.    935
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264579279802210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00656961283502       3.389069894728261E-002  0.229512031086099     
  5.176222485078763E-002   8.08764921457319       0.133361121742484     
 -3.701217915053526E-002 -4.231194752349234E-002   7.87428583248260     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.46762325861745        2.24802287854496        1.23980359516624     
   2.58238985110975        2.22507173454200       0.887467516425864     
   6.73957403482141        6.31570354561541        1.12912721919581     
   6.38308993887640        1.87276241488967        5.02189901783694     
   2.73880982867973        6.39943435640848       0.929059767998867     
   2.43358277201947        1.97258075243775        4.89187400509126     
   6.31953435289887        6.09874109004306        5.04119578987335     
   2.36434574163947        6.00508167872356        5.27658559069148     
  0.544086073165613        4.14990422069185        2.83374062161448     
   4.47975298251037        4.16902501851810        3.00714639084092     
  0.377706629969674       5.074856252826487E-002   2.70303327437683     
   4.39111679333999       0.155177129255205        2.94354124572598     
  0.418917704850079        4.11544087191426        6.75873073339971     
   4.50167420968707        4.05171962572881        7.01151130437897     
  0.446562217709503       0.244699346505778        6.78547678321382     
   4.48896826250733       0.151074391697722        6.84517342412142     
  0.683433070985737        3.76857734398050       0.699645301266252     
  0.118545575752372        2.00244919506760        3.09725415632422     
   6.71445473123810        4.33956592763220        2.78652184940928     
   4.18854506280815        4.40065175890910        1.03490696028918     
   4.69644485808735        2.27336927924765        2.79744878874738     
   2.41962283104785        3.70817937429496        3.21114874511863     
  9.072227940089519E-002  0.538995713630162       0.730288178686196     
  0.857647074838099        6.30472598394068        2.49652025237929     
   6.43996015842066        7.96223634616338        3.42683359693186     
   4.93737523895801        7.86928943804267        1.13065685448120     
   4.42440656343794        6.12553161322032        3.55526426042936     
   2.54463778962744       0.309985859497202        2.34839939667787     
  0.300835834752342        4.65907519604376        4.82380493740126     
  7.114219482629730E-002   2.07312893290490        6.29211942029679     
   6.55506650290620        4.53153243183789        7.29477382882226     
   4.73958396471830        3.75426294080731        5.06277061484693     
   4.69315453580986        2.21179056209713        7.28781447236570     
   2.38079138312874        3.87139150165388        6.49476642054440     
   1.08637484118191        7.88770333435601        5.14973873511633     
  0.937920973181243        6.16446611429173        7.16393119504953     
   6.41120351055432        7.85848027431125        6.74698004490961     
   4.31357411323880       0.488515055910246        4.86396289028618     
   4.18593949923816        6.05218051597921        6.82957861957612     
   2.59088811693817       0.531657906118883        7.08334723816198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.699558045555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.739152644047550       0.878347845063999      -0.590238315826327     
 -0.210739983139178        1.06796799593068       0.536839147100411     
  0.161561661902055      -0.614744393515277      -0.428318562422029     
 -0.464929107852865       0.904138878222680      -0.833084464977727     
 -0.194687480170261      -0.312267854427326       0.805370909308998     
 -0.544182408688297       0.811120073335251      -0.337987351647992     
 -0.141684901213285      -0.816177871123685       0.323872453432650     
  0.599039318439087      -0.512818587724098       -2.10002020950904     
  0.671629807873877      -0.376941953666398       0.470722075809583     
 -1.638086112733070E-002  0.414540855182666        1.38014416727669     
   1.32870655553991       0.979328081365365        1.01916482626336     
   1.20374013786238      -0.969918961515234      -0.624964522637956     
  0.232514238181556       7.827723516172162E-002 -0.476103058327096     
 -4.879351026471864E-002   1.42480992559563      -0.757435776194705     
  0.424806073084497       -1.65383195432212      -0.865317385964709     
  2.080861322015201E-002 -0.483083520406556       0.635117054626001     
  0.308010475042331      -0.609764890789228        1.81893550751061     
  0.277115184433672      -0.419312029386946      -3.697079890624781E-002
  -1.27722349431651       0.721770940597332      -0.368804305185976     
 -0.126030967778663       7.841836774199759E-002  0.470466508952752     
 -1.204628563200209E-002 -0.535866419030393      -0.566928762037993     
 -0.544595859564529       0.405158127878241      -0.424566893453503     
 -8.914063150394252E-002 -0.400742020754688       0.379817450374000     
 -0.754210227474225      -0.488978472639302      -0.258496291861995     
  0.387457880984517       3.654374521313712E-002 -8.608931796368868E-002
 -0.533853557280651       0.296571591279833       0.369474601977701     
 -0.599679997779377      -0.864345317517374      -0.806228041714110     
 -0.185477611906992       0.293660424448760       0.632874259512227     
 -0.377493860958271      -0.131779881752182       9.208279353955935E-002
  0.670468647407246       0.148893663990203       0.489758180018496     
 -1.479866475209295E-002  0.166264091665157       2.247084833954903E-002
  0.543438780601703       0.201056450992171      -0.285573714707935     
  0.485064187359607      -0.708166320428656       0.375170387916872     
 -0.350004684935612      -0.793698722782162       0.275710624790661     
 -0.816426240029335        1.03480521136008       -1.20411612901568     
 -0.631330202001040        1.10173592089487        1.01286980641909     
  0.324635467931809       0.115181104431631      -0.278527376132180     
 -0.639340223397030      -7.731439863071034E-002  0.345875084449263     
  0.141235171011045       0.157954438821682      -0.398349303503733     
  4.544009519798099E-002 -0.585018468712125       0.293662586793772     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.42150140194930       -11.1223428735115        11.1409723145229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.64523863003553       -10.8791091260592       -12.7678190777280     
**************************************************
     Configuration num.    936
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264579279802210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02352924224170       3.543110085392485E-002  0.220445652483627     
  5.171104173867749E-002   8.08738509095113       0.143964807817096     
 -3.704930869963111E-002 -4.235439364714245E-002   7.88218508859527     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49586605318264        2.26509409497514        1.22457279173330     
   2.58568947109867        2.22788123715857       0.887303323403237     
   6.76570771246305        6.32509373725384        1.13551308115579     
   6.39049909656975        1.87122788070720        5.03085797862434     
   2.72978309047359        6.41116654669566       0.937323879925854     
   2.44394401732487        1.97216006709008        4.88737405569110     
   6.32566102742630        6.08433833900336        5.03676314102175     
   2.36598800909114        6.00482271199248        5.27829498699452     
  0.548791313224741        4.15662783468752        2.84067988390254     
   4.49064453721356        4.17158761315495        3.00100221117503     
  0.354322399429770       5.867598735564544E-002   2.70005380550711     
   4.41274125422326       0.189208963891651        2.94551238014229     
  0.422301941331984        4.14081919255711        6.77201087475708     
   4.51592865541972        4.07915338913319        7.00943364001803     
  0.474924964184916       0.244643408082726        6.80183558748110     
   4.49587161456538       0.142330299065330        6.86490821387879     
  0.702550591812731        3.77782007673166       0.727782162926912     
  5.635377406760991E-002   1.99703361248863        3.09530916799452     
   6.70277978177254        4.28661638643933        2.75710124944416     
   4.17117028562277        4.34843265725533        1.00745350605498     
   4.71517385729413        2.28820017908934        2.79474822083494     
   2.44991604925749        3.69522676169927        3.18961074878711     
  9.742684150012339E-002  0.521794330981455       0.739041041533458     
  0.788855501546907        6.31389016437317        2.55464013245186     
   6.46707832000998        7.97290449744348        3.41619182916260     
   4.94453095888974        7.88159890213780        1.14953008902447     
   4.46581026305459        6.08704558278868        3.58977968275218     
   2.53525774761610       0.324774458753424        2.30736756697375     
  0.348238713298893        4.69027744807801        4.82184361755568     
  0.102404661286726        2.07636422703791        6.27480556725622     
   6.60885293096304        4.55665253674595        7.28772419212800     
   4.74995752710571        3.74064439092506        5.04451329228588     
   4.67515232104067        2.18754658202305        7.27919988593576     
   2.39051708205205        3.84420531864603        6.47255891818028     
   1.11484905381948        7.87676221903635        5.15475210990914     
  0.960160309307523        6.21087456274904        7.22135616652105     
   6.41392124070754        7.84824868599367        6.73472404671306     
   4.33795094173417       0.511249024036760        4.84294749515137     
   4.20125364447686        6.10887707818829        6.83541401350819     
   2.58141648772524       0.497150883295695        7.11011091811409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.688247707076     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.573844155206663       0.787277841734847      -0.461364197496744     
 -6.462949091335807E-002   1.15081008365714       0.332596780402796     
  9.160823675252357E-002 -0.489220661928196      -0.434126246016410     
 -0.407424010290705       0.859450951107123      -0.809091937635441     
 -0.147341520571362      -0.281863621816730       0.842986168587020     
 -0.546479327458574       0.847869406390335      -0.165119990089952     
  6.999404176648701E-002 -0.598512510347853       0.369809206319893     
  0.713382556455566      -0.493503167842451       -1.94252076128278     
  0.437757624819058      -0.517550838349628       0.310329194062163     
  0.112753416647191       0.162011268521558        1.33978628287210     
   1.42053809036782        1.13429555161371        1.17400583916062     
   1.07021263671890       -1.13028936432438      -0.931848946428453     
  0.736435178708315      -0.268897169422599      -0.484562286004188     
 -0.117562481591349       0.669243612500700      -0.841180121919211     
  0.316084394161104       -1.59241712360776       -1.16333101203394     
 -6.665604954485957E-002 -0.334882026252861       0.407307286322945     
  0.226253271860839      -0.465957470374974        1.62266578641233     
  0.601397212616349      -0.474015018227875      -9.207198329129861E-002
 -0.869962840536762       0.983437943352431      -0.232361100651898     
 -6.523241900868135E-002  0.438785664169680       0.493712855439400     
 -4.985857474317182E-003 -0.691056458381720      -0.655877226908402     
 -0.862189279714194       0.499289255185108      -0.365340874788185     
 -0.215831116029969      -0.250134870429277       0.197222281947207     
 -0.443801048967853      -0.478975948128694      -0.543121684686251     
  6.586184783249661E-002 -0.104470774307212       3.282758180393072E-002
 -0.442617920720639       0.160551353306249       0.668061488525710     
 -0.805924641868935      -0.476459494096534       -1.01029639853163     
  2.605369692676683E-002  6.094810370048767E-002  0.974598821107477     
 -0.656549848788929      -0.218648107914484       8.054110974877973E-002
  0.567086681753459      -0.170632570563586       0.629633385379007     
 -0.513731329964658       0.169132668261220       4.019626217337823E-002
  0.575929933511863       0.356267896203719       0.117110474124317     
  0.627775123903698      -0.265500715452113       0.271972258043910     
 -0.476392223950637      -0.424411165896651       0.408112364279845     
 -0.936172313703783        1.20844961819664      -0.998602094861357     
 -0.613058353681833       0.975834003698424       0.780762398378917     
  0.442118663671279       0.173677270491090      -0.114892880728863     
 -0.799657835609374      -0.224556682495358       0.267900993904171     
  7.056008308614979E-002 -0.215006557552260      -0.264442401055964     
  0.315135015302106      -0.492168088672680       0.171386873773403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.32043311547822       -10.4399792573222        5.08572106039259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.86047606506733       -12.8152371266586       -9.58963792419148     
**************************************************
     Configuration num.    937
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.264579279802210E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04068223145330       3.512635855964224E-002  0.210904638722602     
  5.165894182198653E-002   8.08650633500577       0.153911721647691     
 -3.708626795597732E-002 -4.239664509385994E-002   7.89004811517952     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52627502602345        2.28086379541463        1.20750965534065     
   2.58718349146400        2.23242695710063       0.889184076981998     
   6.79302906882908        6.33067586337785        1.14016863884448     
   6.39696582207214        1.86780185084543        5.03757501936129     
   2.72009064829730        6.42161571750979       0.946908865099338     
   2.45393837283133        1.97284463858257        4.88104367365420     
   6.33184754060570        6.06597801340351        5.03126917109813     
   2.37094519760094        6.00222118614331        5.27607001203304     
  0.557926287860643        4.16206529869445        2.84880530211857     
   4.49948310285030        4.17375963484726        2.99807138951246     
  0.335623015283641       7.264854917764298E-002   2.70233314859569     
   4.43757062128388       0.219054370423080        2.94383759533437     
  0.430058425101678        4.16425957286592        6.78322979724355     
   4.53090689364261        4.10609445333132        7.00369944562035     
  0.506846969394129       0.237062646416841        6.81450136162128     
   4.50178945620450       0.130381141783321        6.88505689942617     
  0.726180177693273        3.78150378953198       0.772280344775106     
  3.854620566857602E-003   1.98536719709074        3.09003621103500     
   6.67476000156625        4.24447128443683        2.72366980564038     
   4.15200500684916        4.30285703850989       0.985839612522555     
   4.73329458080447        2.29100936606815        2.77912963595886     
   2.47457903493911        3.68807956717263        3.16216304873518     
  0.103093322769616       0.500086817752462       0.746367388825220     
  0.722685217048169        6.31412740010046        2.60338257597941     
   6.49945883788195        7.97766484255286        3.40669231269662     
   4.94454797965511        7.89414015831036        1.17294340104778     
   4.49368688065466        6.04147442049817        3.60960954922741     
   2.52345703381290       0.341712301160368        2.27790736269799     
  0.387693676455429        4.72138635125202        4.82897093636689     
  0.142900620565307        2.08481144674172        6.26691667600454     
   6.65389244064315        4.58011029727958        7.27923891325808     
   4.76726442211377        3.73076443639976        5.02541050034502     
   4.66478938846738        2.15624876668186        7.27679735776717     
   2.39335471028477        3.80984172054803        6.45380420814295     
   1.13006411062538        7.87984940298665        5.14713533185194     
  0.967160005281700        6.26801775839131        7.28813959149146     
   6.42910911202320        7.84020664197378        6.71801638404468     
   4.35133609282695       0.531315197593202        4.82620337279246     
   4.21803467889274        6.16256553134134        6.83680626086963     
   2.57213450563198       0.456165565798532        7.13994056075105     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.630185035647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.407916136371818       0.604337936188855      -0.341141197049605     
  0.118615505495901        1.07720808199673       0.161520586478186     
  4.287129523269879E-003 -0.266068342085799      -0.346694040444557     
 -0.267461776483027       0.721345818033439      -0.753272370349511     
 -2.942993576407063E-002 -0.172905364108187        1.01142604294691     
 -0.556071941678995       0.740417833139141      -7.120233193975874E-002
  0.271614715922599      -0.292997275819202       0.360791198509220     
  0.737375305414927      -0.257981663831519       -1.79054737882685     
  3.880380077908931E-002 -0.583947082536034       0.108234225877393     
  0.273074710308667      -0.242516403334787        1.14546554766980     
   1.53489456632882        1.00941652813309        1.26525438788264     
  0.885179980879330       -1.17997587520609       -1.14890397855884     
   1.09184776120504      -0.629498415513368      -0.286771042282198     
 -0.214293267564788      -3.033151484185241E-002 -0.751642786362376     
  6.980465834927463E-002  -1.32964763800922       -1.29089499891290     
 -1.847724189229144E-002 -0.120699832526227       0.235253447820859     
  4.643086348605321E-002 -0.215175011326481        1.04393573731140     
  0.830166425800146      -0.292744897638450      -6.326161327796342E-002
 -0.312615937353826        1.21069195858574      -5.485880464764539E-002
  1.826482572571210E-002  0.758571592039324       0.342229393152091     
 -4.169982303988822E-002 -0.695637707205467      -0.628520477763140     
  -1.03099241283460       0.561595431431587      -0.189054403592597     
 -0.328382040617784      -6.470617535634290E-002 -0.120369095899114     
 -0.169044505881307      -0.436069426549448      -0.734656597285817     
 -0.339215287265934      -0.252230699084816       0.184603789743993     
 -0.277251726451206      -3.110478698234341E-002  0.728127770681174     
 -0.990217090218222      -1.380728393302810E-002  -1.06172414522218     
  0.146856801375620      -0.168881701309013        1.23901364852608     
 -0.856537045878317      -0.350957142502779       0.161474891505382     
  0.394351982971620      -0.372738303100193       0.703078942301275     
 -0.861441018409978       0.105132992936860       4.290889691997684E-002
  0.548049055056275       0.454369981244263       0.496976332448979     
  0.723506183323092       0.154029113256237       0.109271014229101     
 -0.449877645216658       5.341764018644299E-002  0.547462745572748     
 -0.863234589500484        1.13353362603541      -0.676163802037569     
 -0.619049568614170       0.532295583872783       0.322108649295187     
  0.391966894923487       0.221507189159669       2.022429705215487E-002
 -0.842134240072076      -0.344697254390882       0.256267400037416     
 -3.141436902301671E-002 -0.639987541940627      -0.189065732378764     
  0.559321241175625      -0.356772736798654       3.527648451258045E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.60106125017706       -10.3331896567121       0.426567298921308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4191333824801       -13.8058615682454       -6.32280154228869     
**************************************************
     Configuration num.    938
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.288187212531847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05779773898932       3.442815043870540E-002  0.203558528234515     
  5.160309993054683E-002   8.08498911971531       0.163774319318134     
 -3.712236908408282E-002 -4.243791553707280E-002   7.89772857626292     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55710733190031        2.29832772292948        1.19149513672913     
   2.58845365872638        2.23903834354774       0.892173991663617     
   6.82029398255881        6.33655397128047        1.14433131354488     
   6.40190151061850        1.86441853445622        5.04465267919335     
   2.71068611633398        6.43034776127993       0.959351297771188     
   2.46308958873910        1.97472017164208        4.87441903891997     
   6.33856560940741        6.04642067307100        5.02769044496381     
   2.37740291603882        5.99931929860196        5.27257448192764     
  0.568002960716206        4.16614865518233        2.85819151191634     
   4.50592727202976        4.17358718438599        3.00027030615494     
  0.324033843650375       9.122694159844655E-002   2.71205683823681     
   4.46505461399862       0.243718337145362        2.93771805126148     
  0.442874227008830        4.18400877305396        6.79267318265369     
   4.54699265564573        4.13101253536748        6.99460446862597     
  0.539324632213922       0.222174062608857        6.82171833660644     
   4.50709917263720       0.116313307918595        6.90483190770250     
  0.750022703997821        3.78546074343350       0.825951234525542     
   8.02217514617417        2.00194888569927        3.28957223035201     
   6.64351211030075        4.22442734737743        2.69242973702503     
   4.13282022507504        4.27038340160351       0.972663364933711     
   4.75058142390124        2.28200915644866        2.75425876746566     
   2.48276489535660        3.68569126997680        3.13330863336512     
  0.109992684717087       0.476458969613460       0.751420937829959     
  0.661531378541861        6.30659899832235        2.64162921584396     
   6.53250505741536        7.97733000744466        3.39741587242669     
   4.94372945833443        7.90582955057177        1.20199730401920     
   4.50757786264123        5.99615291671192        3.61434068308619     
   2.51045442656513       0.353944878589986        2.26467608196308     
  0.413827701983118        4.74625551401407        4.84239108250099     
  0.193308834441009        2.08843949998209        6.26772603488297     
   6.68963024839471        4.60422780509754        7.27370166661623     
   4.79212059492472        3.72944563128973        5.01400768527310     
   4.66226832232218        2.12126180134285        7.27729345162456     
   2.38965333167121        3.77866225362992        6.44358758692674     
   1.13221655597863        7.89791382436768        5.13335436317232     
  0.962860137880651        6.33111150310796        7.36361144265200     
   6.45036462797987        7.83651015917250        6.70179741302504     
   4.35531408251939       0.546426983977225        4.81826015530123     
   4.23675878000878        6.21255631349204        6.83655329701073     
   2.56865742970845       0.409670208173516        7.16947551307518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.505923664088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.284415334965874       0.377785930734021      -0.266459162510052     
  0.284647979792409       0.887564146629530       1.417940154863769E-002
 -6.588187687790961E-002 -4.876515049691384E-002 -0.207454097625701     
 -5.584495070481791E-002  0.518567120696820      -0.631090925061057     
  0.145842700983772      -7.718256650823364E-002   1.25136869710207     
 -0.596273076430366       0.556396496635345      -2.852188286600508E-002
  0.420087448654112       2.526025417709029E-002  0.300117730408732     
  0.700592362255622       0.101915455656753       -1.66222089448893     
 -0.321505369552843      -0.558216368200366      -5.041060430786616E-002
  0.396325857662500      -0.706126002035586       0.813717092739133     
   1.64263349171433       0.607452096540639        1.21381613225278     
  0.666103108520023       -1.19801019722476       -1.17453291247506     
   1.16494829928431      -0.954482231906491      -5.375056235094899E-002
 -0.315119305959178      -0.539497896537382      -0.467441008541879     
 -0.270055425979630      -0.877608977015183       -1.23322316838930     
  0.121684993465545       0.162841363187675       0.125557036680484     
 -0.152535614295247       1.105175007220450E-002  0.409581952171177     
  0.933634169443827       6.846018635551629E-002  3.518842626643724E-003
  0.144996958025179        1.29958159888249       0.107293387255450     
  0.115321179974316       0.977273461090142       0.109544271331919     
 -0.105371498895254      -0.511663146321271      -0.499142588087300     
 -0.965486985390883       0.565648729343237       6.853123408091163E-002
 -0.433881641227354       0.167198065323775      -0.368265024731757     
  7.444454480070481E-002 -0.276371515395008      -0.802881907733837     
 -0.770397882301412      -0.373121022548821       0.362785780499685     
 -0.135327378942171      -0.204251753613055       0.601257967482438     
  -1.11672327575103       0.474708520064595      -0.949889678586997     
  0.240667714344743      -0.305448054999998        1.38698028161271     
 -0.943172417333117      -0.452803367049871       0.242323349387028     
  0.126933789490967      -0.459275472616285       0.697784472960042     
 -0.976080632465300      -2.556300064051732E-002  1.601914386004613E-002
  0.473708380650019       0.479763864877787       0.709209043844872     
  0.776053233338075       0.455635132949323      -3.282252556803275E-002
 -0.310687147955967       0.525866539845771       0.649042661700571     
 -0.630892104245357       0.805797098216811      -0.388082484481736     
 -0.638377678319765      -8.667123144714671E-002 -0.266116786347268     
  0.290617097760365       0.242315676438582       0.109844048189746     
 -0.779806001221517      -0.420993477081868       0.165586271766679     
 -0.157345598893974       -1.08336103284731      -0.179692381787577     
  0.737365730360071      -0.162201413551539      -7.514999147115731E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.73132436282848       -8.91305586042940       -4.06580315395058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5330039733565       -14.2260752537464       -3.70433577869184     
**************************************************
     Configuration num.    939
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.288187212531847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07489968164251       3.345120525772326E-002  0.197331149263931     
  5.155285677406263E-002   8.08332878452610       0.172238219815924     
 -3.715847024610191E-002 -4.247918601875037E-002   7.90540904453715     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58875227100032        2.31778286577365        1.17479008165718     
   2.59021578474694        2.24766825467803       0.895484255119288     
   6.84769898266900        6.34218228363348        1.14767568299562     
   6.40699029061349        1.86218664890947        5.05076987607109     
   2.69950870375345        6.43766497001882       0.972362775854052     
   2.47074425872871        1.97822132498787        4.86817570058968     
   6.34711331302357        6.02656764607584        5.02566354382299     
   2.38421679296049        5.99633469015931        5.26671641556003     
  0.575608856994447        4.16898487174579        2.86594169645886     
   4.51070712407064        4.16902087550388        3.00594689230090     
  0.320038650428733       0.112074029155180        2.73010666160579     
   4.49356244062214       0.264629855166117        2.92673866007104     
  0.462038195976234        4.19867925547594        6.79990402208140     
   4.56322474051612        4.15207785787697        6.98178839750350     
  0.569779104432986       0.204885755776975        6.82280279284069     
   4.51177875366324       0.103924576539147        6.92420885286530     
  0.772708465871983        3.79317510236348       0.881674086014812     
   8.01334806286809        1.98181575935505        3.27953755089170     
   6.61531480035569        4.22382725470902        2.66307444585028     
   4.11709123948585        4.24979651472330       0.959114788425842     
   4.76725119136573        2.26749266544636        2.72240316876850     
   2.47970886791781        3.68893673327264        3.10842482107008     
  0.108725255405550       0.453560060801921       0.751439045023230     
  0.603102730969336        6.29353685781193        2.66701551510198     
   6.55711880804256        7.97249633310334        3.39115600870831     
   4.94326134224654        7.91443934063322        1.23616045661648     
   4.50890914014270        5.96057016736989        3.60850266828519     
   2.49396430731516       0.361181247704731        2.26911280592241     
  0.426822742038060        4.76317681267602        4.85739401587826     
  0.248554015546215        2.08664008774630        6.27851782650840     
   6.71058338391306        4.62727790354556        7.26870006377111     
   4.82824644932967        3.73771194646195        5.01474451708879     
   4.66917917928501        2.08509320543503        7.27800322601241     
   2.38337242603704        3.75546160871362        6.44600457395171     
   1.12490806315103        7.92878951565625        5.11426368423729     
  0.951921115998853        6.39300961494161        7.43390616733595     
   6.47410564515609        7.83580785670360        6.68734171395882     
   4.34563445533892       0.556141927909388        4.81972869812491     
   4.25445998256076        6.25508744929095        6.83062021733471     
   2.57595217844973       0.358556164004209        7.19935478774770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.323537038683     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.172556912067706       0.160113128853762      -0.233167314516181     
  0.442840898924790       0.627673177240537      -9.676538504453511E-002
 -0.170419868279080       0.144296905205373      -7.401415670188674E-002
  0.128460138511560       0.251909264428492      -0.471637819119299     
  0.388180556397842      -4.432657733190689E-002   1.49908449757999     
 -0.648862576919988       0.339659231804530      -2.369651941482320E-002
  0.462443786589298       0.328011821533667       0.204728582773692     
  0.681017694838189       0.502352722497511       -1.59204338168748     
 -0.585408063661316      -0.454216829166206      -9.933890638158917E-002
  0.475827571176276       -1.03081870945248       0.407733696974756     
   1.62794253604598       1.863859474473815E-002   1.00201782699815     
  0.410903470250827       -1.26050850093560      -0.919889042358285     
  0.855403088254617       -1.15931922308343       0.151671564132209     
 -0.377831859107218      -0.830467709010222      -7.726090409268241E-002
 -0.670691578119338      -0.262681677860584       -1.05244382329935     
  0.356036432203808       0.433494353184492       5.037406110817003E-002
 -0.332443142852618       0.162907180622006      -0.171246414810438     
  0.920046326638325       0.556956282792138       0.102064637072797     
  0.473587007639281        1.23844472458934       0.239622248561315     
  0.178513689763847        1.09613478256658      -6.030082736135263E-002
 -0.173391524494966      -0.232452625064283      -0.301274313473032     
 -0.758368153769668       0.518643531143689       0.342750004975586     
 -0.481907331011626       0.409497981698218      -0.456680643393190     
  0.320546919059654      -4.507371242928028E-002 -0.764070548673880     
  -1.04587193743960      -0.415837049526129       0.523855072438861     
 -4.425550838520153E-002 -0.348247106207525       0.276657137700446     
  -1.18771611227278       0.862950862682601      -0.743747139393321     
  0.331684666832505      -0.325598276891002        1.38170146039611     
 -0.904322885622443      -0.522682853478239       0.295969976063404     
 -0.168356579980602      -0.441678284008959       0.640403093021607     
 -0.755952425731998      -0.219113223694031      -2.401410771745815E-002
  0.357449420771688       0.435184543362708       0.725990129670605     
  0.777550783436778       0.635456086504493      -0.119967630588227     
 -0.101646187170234       0.914374629747889       0.667415318282212     
 -0.324889017026787       0.348791186011507      -0.146680814192131     
 -0.652944786317344      -0.849584381032724      -0.816125173779189     
  0.177447170231151       0.256515799414109       0.145918800304590     
 -0.602558885969618      -0.422761401353753      -4.243187441364475E-002
 -0.291901397936613       -1.48637411623142      -0.193092754098773     
  0.745416556610881       9.869903128136646E-002 -0.153829072427418     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0051924366377       -5.53150038812166       -8.35819909059680     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8355005723502       -14.3850819148800       -1.81883022043584     
**************************************************
     Configuration num.    940
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.288187212531847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09153619993777       3.469096845656848E-002  0.192183597406291     
  5.150922867085892E-002   8.08236311100142       0.180248657599829     
 -3.719144854605581E-002 -4.251688647643679E-002   7.91242512858922     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62058765032214        2.33925791658758        1.15925392751535     
   2.59393061714782        2.25790023289553       0.898024354572609     
   6.87376970570249        6.34796012598890        1.15155102365896     
   6.41262374452119        1.86195501494162        5.05703134770425     
   2.68764433847905        6.44480978405267       0.988080989363296     
   2.47844977476052        1.98353856655161        4.86140573329834     
   6.35640408029581        6.00904589323074        5.02414653083380     
   2.39080318711219        5.99475518890739        5.25854726468259     
  0.578002719351483        4.16986751818700        2.87343153811381     
   4.51783303074101        4.16072908154544        3.01197400822460     
  0.322796934731640       0.130939222786933        2.75361516044987     
   4.52268407154876       0.282059690232177        2.91212067952273     
  0.484868596310759        4.20763418303386        6.80639334519435     
   4.57732879423508        4.16954235917867        6.96802488571573     
  0.596852459775096       0.187103945772071        6.81786927439896     
   4.51837345748297       9.623700953938480E-002   6.94279559816119     
  0.792061574021285        3.80505833980243       0.932847862992304     
   8.01629707259735        1.97328968884242        3.27208303627558     
   6.59049835100514        4.24072599466839        2.63932191883111     
   4.10099765120886        4.25000237985219       0.946796346883494     
   4.77957025951798        2.25192766478742        2.68849240444521     
   2.47070667509417        3.69968671777381        3.09140665425823     
  9.784347473518307E-002  0.435090771555399       0.749079527743922     
  0.555699686052115        6.27938924904421        2.68004900693930     
   6.56992559865717        7.96491301081419        3.38674939775346     
   4.94361700589152        7.92036350627588        1.26825224329063     
   4.49423299702401        5.94102319609203        3.59137734703273     
   2.47501181693269       0.367323659254957        2.28904886233700     
  0.430383838461978        4.76637465984300        4.87188782012062     
  0.302750642475053        2.07837323451063        6.30106377040305     
   6.71946391201083        4.64792931716541        7.26254365138080     
   4.86741295074218        3.74969382530993        5.02888585131680     
   4.68913622551785        2.05391911467936        7.27336241147366     
   2.38135675935599        3.74775672070947        6.45674683322176     
   1.11106015899698        7.96639430122431        5.09307253702424     
  0.933222679018842        6.44041068190221        7.49281021975859     
   6.49906103736531        7.83737733666753        6.67561355354598     
   4.32562232915290       0.562342930013956        4.82604560470490     
   4.26838920391987        6.28518707454058        6.82262413935563     
   2.59173633437353       0.311217076379012        7.22950173474851     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.138673646667     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.258309788031270E-002 -2.139073104379714E-002 -0.231247997775558     
  0.562212955018083       0.388590298147656      -0.145827803385781     
 -0.311359626014170       0.302736262171287      -2.260681671186436E-003
  0.258840115015210      -2.328716593638303E-002 -0.304708806745938     
  0.625364242404624      -9.310908625546226E-002   1.69441021286348     
 -0.714215802808024       0.174510701779955      -3.610347120697736E-002
  0.396616027818518       0.575242502934137       9.433836972536606E-002
  0.701646297654496       0.818898427739723       -1.56632225741391     
 -0.729245702543804      -0.316728675046782      -4.267911187387319E-002
  0.442340859301574       -1.09016483857977       3.479256115142806E-002
   1.46364993052093      -0.551861740763778       0.690164546934805     
  0.109183415304725       -1.38363175744321      -0.465934834581880     
  0.345834634506080       -1.22691452931332       0.302390912036357     
 -0.413398889263175      -0.930019826674318       0.356687162792608     
  -1.05003698867206       0.401777264725774      -0.770771085714035     
  0.609685470043766       0.568087701964553      -4.114075139903738E-002
 -0.477959811889963       0.214044846034289      -0.650212145633672     
  0.812673462276868       0.974374632407010       0.200593843406010     
  0.698824919905040        1.06273213545388       0.334975631434191     
  0.221935823814430        1.05577877949402      -0.185160238840365     
 -0.202416721488793       9.095101645620073E-002 -0.110703960738146     
 -0.496291595683750       0.416733300674215       0.581040660147906     
 -0.460034767942791       0.623163587774398      -0.436273593579533     
  0.542234018269416       0.179624322940941      -0.623839319054013     
  -1.08248415280209      -0.369445204696969       0.658424589731627     
  4.785784710069731E-003 -0.451919340855133      -0.154433881254963     
  -1.15949467659231        1.04597200113333      -0.467794200793245     
  0.434614388653803      -0.250433315127740        1.24227025350692     
 -0.798151693859185      -0.523574585324326       0.290009060984827     
 -0.417623233941515      -0.336375813751612       0.550221246375288     
 -0.378433560588105      -0.430838510844209      -4.443838351744962E-002
  0.249879802426891       0.375264602216619       0.540660421814284     
  0.719780763247331       0.758279990870063      -0.108792937121289     
  0.113286846354441        1.13734423836607       0.615975439180931     
 -3.797435866565733E-002 -0.105460207255245       5.146611610980384E-002
 -0.593038989764417       -1.58648120577435       -1.22981437287481     
  5.459288796478786E-002  0.274442762968625       0.134947504732201     
 -0.338947927839067      -0.384316272548025      -0.275946697756723     
 -0.391499000081524       -1.74440452554520      -0.240187835706500     
  0.598285552991938       0.367252930883473      -0.221731616902703     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4902152548610       -2.39211854359686       -12.3448174293760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0068590922300       -14.9657430005086      -0.749796080196318     
**************************************************
     Configuration num.    941
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.288187212531847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10688056386597       3.635765503231728E-002  0.186841768819381     
  5.146233778184832E-002   8.08094995194151       0.188337195342565     
 -3.722654831932851E-002 -4.255701218096693E-002   7.91989255292709     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65211023776376        2.36098237709015        1.14518345681563     
   2.59791514589084        2.26774153585500       0.899788805775168     
   6.89825774379703        6.35302640797265        1.15520308341182     
   6.41808969708319        1.86206797686730        5.06337865061258     
   2.67673872634028        6.45023670668809        1.00753179447020     
   2.48322242925357        1.98951026877401        4.85456560391784     
   6.36627682362558        5.99250580241428        5.02249245613515     
   2.39778365664609        5.99388279615522        5.24852494019738     
  0.577221490938747        4.17156861195604        2.87991625780241     
   4.52597150440809        4.14700301101116        3.01878087737804     
  0.333108308205548       0.147984339882929        2.77763196490414     
   4.55029697029963       0.293679784063348        2.89630389401140     
  0.510330420050997        4.21103479223002        6.81383117394309     
   4.58770905798745        4.18142590089171        6.95725277758095     
  0.619665939577670       0.170801449057934        6.81164003861240     
   4.52752310953716       8.946645462524273E-002   6.96174471815520     
  0.801740890271093        3.81608240272907       0.974473524563167     
   8.02853636905948        1.97926761857181        3.26642542564693     
   6.57646190861249        4.27046536758523        2.62399393582320     
   4.08791758043660        4.26621501567552       0.929435215357716     
   4.78708008142700        2.23981296846145        2.65432249544462     
   2.46106159043325        3.71667889483940        3.08560364888259     
  7.661674153710173E-002  0.427294696045827       0.742735507488442     
  0.518595395891437        6.26484068425774        2.68450568927714     
   6.56823364589807        7.95169593561110        3.38874778030085     
   4.94241446272543        7.91777317092025        1.29090316464570     
   4.46115525579593        5.93743943027676        3.56557966905477     
   2.45826278819296       0.371165464793594        2.32256749501495     
  0.423552237378982        4.75852690998941        4.88864313909257     
  0.347000241379223        2.06059172309152        6.33255684281019     
   6.72074515356090        4.66204821604950        7.25663005984830     
   4.90693638333777        3.76684417048489        5.05508648997700     
   4.72118009694631        2.02423523102530        7.26936821017171     
   2.38375068280768        3.75613708380589        6.47641832415736     
   1.09288725683854        8.00078595246681        5.07704115501543     
  0.907285934783701        6.45907571863091        7.53523390447623     
   6.52054454545559        7.84435947583041        6.66638199986693     
   4.30137541758857       0.560541340809367        4.83307075368135     
   4.27758356390597        6.29808431966470        6.81333849837985     
   2.61948818611836       0.274843096216534        7.25941934705431     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.080252060929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.469483945666450E-002 -0.140890567402396      -0.268780037124068     
  0.651953763851229       0.206525362782008      -0.152897298863061     
 -0.495417591737555       0.406076164853752      -2.355070214457591E-002
  0.335441349855712      -0.287865377584969      -0.136399087322580     
  0.793522616942512      -0.190006938592600        1.75091668233034     
 -0.761038040158161       2.985985787600191E-002 -1.905635167340833E-002
  0.254674488063904       0.777693247915637       8.105180905172191E-003
  0.744904061788650        1.02295168497995       -1.54824028994677     
 -0.819737035240319      -0.197353674760718       9.791482423749684E-002
  0.347568842974068      -0.781893291976787      -0.261833023808813     
   1.09688482419965      -0.967113180007198       0.371528817334503     
 -0.192972789587494       -1.54563117453296       2.448325664072276E-002
 -0.264528155788073       -1.15305139466194       0.432252306199927     
 -0.419605915624177      -0.911093975620561       0.784721022466824     
  -1.34798677450825       0.874843821659250      -0.480186430422033     
  0.870072627158915       0.536427573228332      -0.206598286316027     
 -0.532447633440174       0.175323791832231      -0.993882928175770     
  0.682383171055829        1.15503008175668       0.276150992011094     
  0.777333473544869       0.812952279892875       0.412845067481225     
  0.229770790069062       0.882532116997808      -0.237908166329011     
 -0.198609179299346       0.366508613644281       5.998682059234474E-002
 -0.242537091496723       0.277345173708027       0.731054896387147     
 -0.338802730631406       0.729194763772726      -0.282095259530956     
  0.759657341465095       0.412905496593425      -0.423593828125006     
 -0.843603031290313      -0.225490031924294       0.726369045504898     
  4.096212795210386E-002 -0.521197700407592      -0.498201267906850     
  -1.04064571334200       0.941243547432913      -0.194537926760546     
  0.519181130886915      -0.100969796478755       0.994605915157394     
 -0.626485308220622      -0.489280812879721       0.181909725299444     
 -0.535540400044207      -0.108218607156422       0.439895702331038     
 -1.726749165835077E-002 -0.622077620243200      -2.691729141659401E-002
  0.151513435342276       0.289701623738298       0.232719333897628     
  0.620475930253723       0.960963011130541      -5.170972504624490E-002
  0.342593380160666        1.13893047810686       0.477659920292038     
  0.195035927776035      -0.454450824235705       0.167992885756952     
 -0.398539201871664       -2.00948693816860       -1.42931556222139     
 -0.105175980705649       0.252292473976831       0.105150859388411     
 -9.927219145831429E-002 -0.267000610721915      -0.489335599394345     
 -0.446990823461209       -1.84541788198434      -0.295566445696634     
  0.283731600232662       0.560838035652189      -0.249701762528024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.5065489134239       -2.13109829472597       -15.8780164894469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.82158786066266       -16.2780104690172      -5.273396932201704E-002
**************************************************
     Configuration num.    942
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.288187212531847E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15876352546340       0.112971495307830       9.125902710800449E-002
  5.145935458811457E-002   8.06515030049748       0.167042406065593     
 -3.732372562982748E-002 -4.266810429607223E-002   7.94056688059733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90905523250639        2.66933867556621       0.898894195890890     
   2.67283279011665        2.40569948586410       0.864630170956689     
   7.01030680125420        6.49478185139525       0.997481291729201     
   6.44423190914584        1.87094585224155        5.04995352395628     
   2.60212394892586        6.45350689024649        1.22057116939169     
   2.39812741044228        2.09994219395793        4.74214853765046     
   6.37604140267817        5.94118277605731        4.87425378456550     
   2.48250806928965        6.10496863805952        4.82657366421873     
  0.400352971831006        4.21167701162096        2.97268970162899     
   4.48211774238283        4.24614036937737        2.87146245361408     
  0.511008186641780       0.236871883910424        2.94183579368125     
   4.60778016350786        8.10278550399592        2.97816761076177     
  0.576274483551293        4.11461584840313        6.80840724118629     
   4.59170037007380        4.20067980581231        6.93153307596714     
  0.510562595701004       9.746756342117331E-002   6.79323013732734     
   4.62982158163423       5.086439610213285E-002   6.89999062348943     
  0.775609105130270        3.88293250195876        1.01160805322291     
  0.252011372662008        2.12273476994435        3.32313915473534     
   6.59528773448189        4.80956298134879        2.66216274171347     
   4.07420348480002        4.57277683610749        1.00580496093896     
   4.82390730404817        2.36296851038689        2.33028905583944     
   2.51256561475642        3.88693772739298        3.30965348244700     
  0.113839004739046       0.399757384636921       0.707118413306990     
  0.894613834156433        6.34360662951670        2.65584181108839     
   6.76243490492558        8.00145232204719        3.49502874921059     
   5.01524380081462        7.57934512614010        1.15462530567132     
   4.03489188219906        6.13985417836918        3.13223937744951     
   2.52761323220891       0.651083794608082        2.54953182043516     
  0.201904694664962        4.45826360409121        4.78521948490575     
  0.388856441515224        2.14061090133213        6.53800498666861     
   6.76733531115133        4.32346732375879        7.36511196985392     
   5.06153217981822        3.87929682415233        4.76914037910767     
   5.05458353571115        2.35740837291873        7.13282197416215     
   2.53294344192762        3.88211762069535        6.38720535604540     
   1.02844297366656        7.98109012779818        5.12475008166938     
  0.774974655595981        6.20809074402102        7.01328497677727     
   6.59216963871641        7.91295628073479        6.64520096886896     
   4.34019340237478       0.571551662942078        4.73557025247859     
   4.48896799379445        6.11131292788520        6.30587510898971     
   2.72612071031637       0.494824323563101        7.33328638962178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.063705260174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.949860617938039       -1.72032902568995       0.938789557407170     
  0.647150744804608      -0.299609377767446       0.199094561726145     
  0.295550879944023      -0.218816832061591      -0.179606218859128     
  0.390714781481657       0.432221847250551      -0.922417350808248     
  0.424224950376630       0.321621070458602       -2.20146713084835     
 -3.449454404532914E-002 -0.561210161663641       0.768867177502091     
  0.902464905238744       0.796596481998261       0.299472524917699     
  -1.09834182324912      -0.708050996139292        1.72554265711957     
   1.10385080392813      -0.498817988284322      -0.655497499789102     
  0.943809743214079       -1.38260561797020      -0.330446920723542     
 -0.381897383788271      -0.151689358179545      -0.531472881043372     
  0.965650523684987        2.01893925024774       0.593394677720729     
  0.234456476423524       0.554922145835266      -0.316637572189258     
  0.146701297306732       0.296672584481472      -0.909671756501822     
  0.562829796503682       0.525073431014006      -0.391676448466752     
 -0.574798835667132       0.372620984342577      -9.920437896229337E-002
  8.639532287665744E-002  0.285654342376294       0.533609713869972     
 -0.484460512645901      -1.970214510792223E-002 -0.442985416370902     
  0.619468583013469      -0.436409553140416      -0.298488793016975     
 -0.163591739953036      -0.253031076036612      -0.907500536466840     
  0.163977446485108       8.324272896623761E-002  0.259540614659572     
 -0.781714438707079       0.636633048938872      -0.603215273213407     
 -5.177095241427371E-002  4.477079893536903E-003  0.186849282582923     
 -0.387503660921822      -1.135697178109815E-003  0.621100360626702     
 -0.698105756262790      -0.175850184292678      -0.286193860634996     
 -0.711757668950684       0.741998092598991      -0.569960640461326     
  0.573841887470505       0.286741131817310       0.971068631872163     
 -1.521138866685879E-002 -0.835227181638369      -0.123466967373094     
 -0.233789369473316       0.643901474261478       0.362697896654120     
 -0.500816828083082      -0.590798976995566       6.356074162738200E-002
 -2.009401207482710E-002   1.64249116709449      -0.802963420532478     
 -0.284224247798679       4.615180458867118E-002  0.232482170732533     
 -0.547684910122475      -0.807528176048045       0.300668989522251     
 -0.164461113658782       0.441543769923935       0.730414955548145     
  0.400243057237386       0.339614548597529      -0.332831015727259     
  0.263517646471952      -0.492231290819185        1.17541149040550     
 -0.248816097544902       0.149639866492528       0.325812767536390     
 -0.111014405927314      -0.319601028567832      -5.937864401521512E-002
 -0.654503615383347      -0.398640768252972       0.924823167779317     
  0.378704046896248      -0.787298907319318      -0.242845938308858     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.8941250212197       -25.0334912592746       -2.78184310594151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5156901979689       -23.7657935132233       -4.18861419525222     
**************************************************
     Configuration num.    943
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.299304924456484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15272726290929       0.128208776439223       7.983212961239913E-002
  5.148116823024217E-002   8.05921318005836       0.154124636214085     
 -3.729992063111931E-002 -4.264089066316639E-002   7.93550240267731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91449552016978        2.69561958269108       0.874520633510011     
   2.68119001044095        2.41512434520798       0.855467131285894     
   7.01011019022553        6.50974342402060       0.967388319496204     
   6.43944108238216        1.88261126486224        5.03564571945326     
   2.60503232351910        6.45345836811983        1.21099766274296     
   2.38405133204867        2.10917815047477        4.73458109039190     
   6.37035739699023        5.94908682388677        4.85615610625826     
   2.48019236075478        6.10936616886630        4.78462950163745     
  0.400751259260854        4.20363846771999        2.96366663369081     
   4.47815517797867        4.26424445901527        2.84568864161562     
  0.508328064568622       0.256016848587032        2.93368519204687     
   4.60119957517453        8.08713745828300        2.96561846742589     
  0.578997405878343        4.12068773833914        6.78532884118838     
   4.58642335951839        4.20702587200602        6.90212322124473     
  0.497517853872059       0.103718514367605        6.79863723576617     
   4.59970960873648       5.873557257343972E-002   6.87792633947583     
  0.799719412245029        3.90509565641546        1.06632726886654     
  0.282345891797890        2.07184946173474        3.33632012770622     
   6.60889848449212        4.83149481792533        2.63091790206359     
   4.07871872918455        4.54256589229976        1.02235775436596     
   4.83960689859073        2.38685052300758        2.30984514544986     
   2.49426159092391        3.91080531170958        3.27946498805226     
  0.141756935219086       0.355320242540339       0.729045942098317     
  0.884796126405340        6.32777706757500        2.70026741101074     
   6.78869957801372        8.00320488653871        3.45426596446040     
   5.02642753351360        7.57689231449496        1.13416667576774     
   4.07933123693914        6.17590060866253        3.11479106640487     
   2.52582421553373       0.655182032262900        2.51010160392429     
  0.191365714653364        4.45855697250323        4.78785504977862     
  0.357347295092576        2.11075379416565        6.51486920693408     
   6.75778912761201        4.37669823971563        7.37783819332775     
   5.02428312961482        3.86989119177088        4.70954549419347     
   5.01870998889159        2.35289496561950        7.13195386209058     
   2.51079426089606        3.85084041075103        6.36764379221057     
   1.04163744006519        7.98882104146983        5.08580813652752     
  0.772874474293589        6.20892079913960        7.02081772410588     
   6.60863068306284        7.91202180917492        6.67249319878234     
   4.36896522673924       0.583539463453083        4.76538982664452     
   4.53300358811720        6.11127337318716        6.26555534324338     
   2.75536589013239       0.505954857951611        7.31198677867451     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.945915820768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12684578964886       -1.75486469116523        1.00116046474700     
  0.803177803383787      -0.340033421765033       0.247905680974013     
  0.337658192272698      -0.268112845091434      -6.101772014513342E-002
  0.283424671721190       0.279004674473408      -0.910532263240258     
  5.712262143943268E-002  0.309815451914647       -1.97415452219582     
  0.192983127602855      -0.666243139558392       0.628351292397154     
   1.07843609293484       0.876442024754778       5.816639709781419E-002
  -1.16173068396410      -0.673748392449244        1.80156233783288     
   1.05954624211108      -0.223106880444938      -0.332092471632479     
   1.09130465373308       -1.63175204268549      -3.701598173011300E-003
 -0.149619955008673       -1.03622466316532      -0.571017144224892     
   1.20751603751930        2.39018810967725       0.403495692022805     
  8.383626605420244E-002  0.500903261318229      -0.101931751825625     
  0.179313189674933       0.134701435032254      -0.749091050302041     
  0.684807251703105       0.274522407593260      -0.697501009815790     
  0.170824326805019       0.379083432904730      -1.427450797375326E-003
 -7.908581411012876E-002  8.273529656825665E-002 -0.176643923530628     
 -0.707407846142211       0.853333647956767      -0.413628265652383     
  0.462751261446342      -0.673240224859033      -0.160343208940924     
 -0.394819230949800       0.206741686039356       -1.35812472787519     
  0.162871077713685      -0.122855693787516       0.270549265816543     
 -0.560740218755290       0.582583945035440      -0.390829005925104     
  3.849713331807866E-002  0.371664501905128       0.101088234610728     
  7.967211659827117E-002  0.225715379282586       0.271036626624772     
 -0.868381459227446      -5.674241833281016E-002 -8.409165955892847E-002
  -1.04580599218008       0.820990244242985      -0.635493969427441     
  0.230109164090969      -0.128282933411283        1.04098468206242     
  1.304115417344709E-002 -0.869609851838865       7.197844026259058E-002
 -0.208151935845979       0.417949989892066       0.213255688142696     
 -0.468401903589409      -0.214234110826357       0.314674453971736     
 -5.536855843116249E-002   1.26242773291749      -0.964771145402383     
 -0.111261277470585       0.114360360711529       0.469394496417891     
 -0.283809114800684      -0.545586076879544       0.193486843282066     
  7.810500011337808E-002  0.679259527597642       0.844441310480774     
  0.390202482853152       0.204284272566554       5.978057950341983E-002
  0.477898345111077      -0.476596671958790        1.00386894153923     
 -0.534122443459122       0.297983717747694       2.013632887426299E-002
 -0.284561422485887      -0.353680601975264      -0.264503302557837     
  -1.12342366508288      -0.424463900269455        1.03758672089114     
 -1.816326939349966E-002 -0.823061754516681      -0.206725022284957     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.4888757420408       -16.5214937567485        1.97149228918524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.94545773798632       -20.9862432637459       -2.48966984891359     
**************************************************
     Configuration num.    944
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.299304924456484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05133643917471       0.317547520500140      -4.070970532068515E-002
  5.193653789003275E-002   7.99259138754317      -3.596636147633081E-002
 -3.700793625090956E-002 -4.230709708351958E-002   7.87338316190653     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79206590659515        2.83256442099904       0.671595286198463     
   2.82281575626885        2.46814683878494       0.684584468903848     
   6.98552391030844        6.66762556497808       0.633104624255612     
   6.35424081194785        2.06147486645987        4.76607691649164     
   2.64277520352674        6.48906174669576       0.927737856426960     
   2.29150169910568        2.17822159871179        4.66712624109995     
   6.29189859149589        6.17153634922037        4.65644309500893     
   2.41299045798749        6.07997421978814        4.52372641937194     
  0.541698597193873        4.20387695378111        2.76910598671734     
   4.67470960701578        4.20294690637071        2.64634407929765     
  0.488019046116968       0.222221948183119        2.79683840036093     
   4.62120706722977       0.495793749976950        2.68601270444443     
  0.559772249009666        4.27542622297480        6.68497341812008     
   4.50416521621485        4.24236632010663        6.54550778096357     
  0.597005991800200       0.141660124898779        6.73103074398383     
   4.45555269789380       0.180278411682772        6.72821932078104     
  0.771425394756554        3.89768717028687       0.567023028464812     
  8.726983885054136E-002   2.11383967891871        3.01813871298641     
   6.71274621532312        4.60983145778237        2.30135784606402     
   4.12923997222136        4.55176597769536       0.612811791331547     
   4.89121806104425        2.36963517913355        2.33811073626712     
   2.47560027507111        4.05157364722876        3.07005166137154     
  0.241696923594004       0.512608145256262       0.879504219697103     
  0.773200066542085        6.24624025071244        2.53780112566267     
   6.44980227656203        8.04017737225984        3.06340686278926     
   4.65734181491099        7.86097666597677       0.710226698101694     
   4.46280476949134        5.95582007396004        3.13187597883551     
   2.77744968463724       0.451017889735439        2.60702568391553     
  0.255078958398031        4.50109056400191        4.73897977048447     
   7.99777928667698        2.34371648138218        6.52689705073168     
   6.68127940461193        4.90671450930369        6.75991680387990     
   4.84909946142368        3.82870539732643        4.78948638439123     
   4.84912903238204        2.43720349075246        7.06923829997358     
   2.36109877942092        3.81564548096316        6.33888081568060     
  0.933829410066027       0.166085032614677        4.75627892772343     
  0.915543180469462        6.36305854715143        7.17542504401278     
   6.57938113155954        8.00017523063080        6.31329285103427     
   4.15230207289442       0.629485872435621        4.74161453551416     
   4.07441921024637        6.15905825615003        6.24904099829852     
   2.40603439568170       0.456255198540334        7.01156971570158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.226180764723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.140080923774077       -1.06492670094521      -0.205004092261041     
 -0.301631217897151      -0.218789240632356      -0.277082694729445     
  -1.35304707451755      -8.816262652856829E-002  0.376008283638228     
  0.669672339371234      -0.350681321365903       0.499485095691247     
   1.35326065658930      -0.163504364132627      -0.855981117247005     
  0.215004631122812      -0.617575399618986       0.184187971212587     
  1.801886256548131E-003  8.469111136865630E-002  0.167864740553928     
  0.664542003929454       0.421190587406447        1.11563164996767     
 -0.307879256452339      -0.746729578980340      -0.319475825289624     
 -0.440119677888345       0.608347025828638       0.436205963069373     
 -0.318028153498244       0.597765977748170       0.263889666604708     
 -0.532252883379619       -2.24122186791216       0.665117337517016     
 -0.865685591497894      -0.342585346014546       -2.33689596507124     
 -0.581047805043516        1.27755610334316        1.88901559945148     
  -2.35254111464895        1.77157793223340       9.040999018486724E-002
 -0.151141359463339       0.449333504760028       -1.02788298610819     
  0.652874910315034       1.207274016694380E-002   2.83063839091143     
  0.719717079869660       3.043155568374529E-002  0.254807018273732     
 -0.236104665928707       0.852205989063006       9.804636146014285E-002
 -1.717508092985167E-002 -2.539860726113439E-002  0.946145933044882     
 -2.113362416771781E-002  0.584256940937339      -0.422273258517765     
 -0.276066043691278      -0.453436358012754      -0.614081133398174     
 -0.277728386500994      -0.543491336940005       0.112869930784662     
  0.276649293439477       0.586542831749431      -0.417710014915292     
  0.829689737056588       0.293482326267524      -0.166208425230507     
  0.934494648338339      -8.398509347290700E-002  0.453601744037257     
 -0.993346163768010        1.39327178124093      -0.132623859886298     
  -1.73763576301634       0.379139169387318      -0.983169732259459     
  0.471393187435422       0.374841079101651      -1.437322034180544E-002
  0.724012888637484      -0.284991788032061      -0.908349061712475     
 -0.106574597696981       1.803645785688887E-002   1.19601606870056     
  0.229520871148923       4.982146606001045E-002  -2.00875255182864     
 -0.122719970048861      -0.863048850013755      -0.163126349992198     
  0.508479205473736      -0.153320658949758       1.597029010353896E-003
 -0.238692560874026      -0.904412556684718      -0.728223116100474     
 -6.739259102373056E-002  -1.17101080112902      -0.649329645464314     
 -0.390050721420842      -0.259930058658662       0.293320168459291     
  0.814041498855407       0.218114826297555       0.319500589410024     
  0.344608734113055      -0.502557232483083      -0.487128511290052     
   2.16218300153838        1.06360497708568       0.528284846788716     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.2850936031782        34.0056424603851        22.9035231251260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.958445109964942        14.2952583140354        4.91912201185947     
**************************************************
     Configuration num.    945
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.299304924456484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04232071527480       0.339059011019506      -5.222888002091559E-002
  5.202326663657818E-002   7.99323685519707      -5.365933237287186E-002
 -3.699963781019585E-002 -4.229761039032811E-002   7.87161768103884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77811910986594        2.83656343733930       0.655939378704946     
   2.83400985803869        2.46937505209626       0.664029496824557     
   6.97302220674270        6.68920706704259       0.609979876034407     
   6.34888323123438        2.08068908864783        4.73896613363359     
   2.65711160687800        6.50244492048111       0.893229629187774     
   2.28718718746488        2.18440607705615        4.66421477326334     
   6.27831458006884        6.20854988999313        4.63956531949253     
   2.41501684683348        6.08088371912780        4.51984787236998     
  0.551468773143933        4.20675766187429        2.73642933412114     
   4.69600724867076        4.21224622521865        2.64475095706703     
  0.484194848713889       0.245626122303871        2.79291097340194     
   4.61671605979990       0.528715391098987        2.67057668390547     
  0.553521957633992        4.29165959942565        6.67771107661154     
   4.48107811706470        4.26084326588938        6.53133077653083     
  0.606295379329942       0.171296202235018        6.73147203620939     
   4.43909618907831       0.196779396340226        6.71520311047168     
  0.765824329949641        3.88238158214945       0.576465555196748     
  0.108075869923936        2.07702646286004        2.97384475041109     
   6.68387605779532        4.65504624404499        2.27054034088950     
   4.18173900920422        4.55528384712081       0.628272902949239     
   4.86916690956425        2.38472847759981        2.32984949201800     
   2.49602594014378        4.00258010912319        3.03422803716831     
  0.196026786845076       0.535694003740810       0.879241029331328     
  0.745556767769775        6.21015653793609        2.43442234647862     
   6.44517586579837        8.06180933739285        3.03393413096448     
   4.68670481992481        7.89322452279559       0.709846182653084     
   4.45643504341594        5.94441042009970        3.10400893192408     
   2.80443518452164       0.464423915598400        2.63865851891039     
  0.314980322823850        4.52356182941622        4.73015649437045     
   7.98529119028336        2.35662367369315        6.50120274629594     
   6.65624548984503        4.93767033444265        6.73567370255957     
   4.86685656333546        3.83989578339444        4.77784504527989     
   4.84691171182235        2.42999826370425        7.07013769175985     
   2.35962520026377        3.79840745932059        6.29938323707422     
  0.873165972078385       0.154544467276355        4.72735770986671     
  0.874623972058415        6.36445178098948        7.11110208778546     
   6.61696374233166        7.98714636884678        6.25131017827297     
   4.12356692350902       0.646521003396921        4.75631967269585     
   4.03451684051940        6.19792386608322        6.23196811669639     
   2.43255745945525       0.514545960394029        6.99660532668883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.249828672175     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.111986955950753      -0.792226240470867      -0.188673238112842     
 -0.327797731435299       4.049892540784064E-004  4.365212639308057E-002
  -1.31084604359340      -8.877914903699551E-002  0.388484498820127     
  0.813387147237737      -0.586545021979739       0.608447289240969     
   1.17469275552259      -0.266573095750567      -0.743021345740299     
  3.985035078021190E-002 -0.768277057105199      -8.169843758946924E-002
  0.320894521156918      -4.456837767019545E-002  2.724471181980189E-002
  0.293147565011543       0.396326055586011       0.665390802887928     
 -0.353685164105305      -0.830815149827886      -0.277169522081709     
 -0.685147110585369       0.426705598470275       0.287280834735989     
 -0.294704556740774      -0.322670131186610      -9.005545307435468E-002
 -1.743624278925174E-002  -2.46074846825537       0.868265113127775     
 -0.789489227788387      -0.502794464749444       -2.08914620550495     
 -0.232911145764235       0.940170856922386        1.95375393907254     
  -2.50339106517990        1.27801839902845      -6.490235679119190E-002
  0.225294679634369       0.607078511741662      -0.845025649826486     
  0.680016135347175       9.000564466317991E-002   2.19139317135508     
  0.421700273328907       0.885622270661659       0.568044837861076     
  0.207175520560852       0.504170701951534       0.265558086436987     
 -0.336188997047862       0.147355490223478       0.433673320986962     
  0.223335303757079       0.603028727865396      -0.412518978057490     
 -0.428025370383386      -0.145774554601932      -0.529438593627723     
  6.806896325640144E-002 -0.763361114382273       2.924960247347268E-002
  0.653328309006675        1.12626211075912      -0.109522042947761     
  0.689088200859558       0.327510465779727      -0.106848625419590     
  0.622607870824366      -0.171276454379253      -9.407412118415519E-002
  -1.13752090474351        1.81264957356626       9.630256561616912E-002
  -2.37694446116118       0.177340448697224       -1.31506284851909     
  0.155741883906216       0.372528061809778      -0.155110327462602     
  0.691266559016962      -3.180562371015035E-002 -0.914036579835943     
  4.782856054693181E-002 -0.119131982682627        1.05311274968995     
  6.524833869210811E-002  0.201217419624300       -1.80667204037955     
 -0.207605229762372      -0.544641637944075      -0.389905838470427     
  0.523007161476649       0.185882936614476       0.476978144275754     
  0.160845936614887      -0.819928778136196      -0.547159087360584     
  0.614692420067037      -0.915945397487460      -0.260653661112973     
 -0.947522380460160       4.188088682741870E-002  0.402103788580130     
   1.06725907690184       0.100609939693862       0.338666594473300     
  0.385747437239656      -0.778339972483853      -0.276473970221108     
   1.67487153963784       0.734155479817025       0.576601571099530     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6955100308543        41.4749238189430        22.0260444417060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.91066464745966        17.8750947420268        6.03313386883524     
**************************************************
     Configuration num.    946
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.299304924456484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03413885757531       0.362344147284586      -6.412961837329460E-002
  5.209739158973228E-002   7.99387111347474      -6.866642376047982E-002
 -3.699314722221916E-002 -4.229019041604345E-002   7.87023681814210     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76352924595360        2.84092934088928       0.640064903755293     
   2.84371058199950        2.47124807846100       0.646441748170961     
   6.95813116886801        6.71227828881798       0.591365886582823     
   6.34762963163135        2.10016962197225        4.71370718462387     
   2.67471131308066        6.51683774137145       0.859691296420878     
   2.28265379969307        2.18841239377750        4.66065051590198     
   6.26729291304536        6.24605187863129        4.62583200999828     
   2.41770958189479        6.08162313264672        4.51821356231095     
  0.557527633856556        4.20431216986680        2.70650499098720     
   4.71546121314442        4.22675253229678        2.64612042562039     
  0.478534196354615       0.268769062978824        2.78824587993404     
   4.61232696456944       0.553405885415982        2.65787506767008     
  0.544240654607065        4.30634231807828        6.66412143853312     
   4.46011859022498        4.28502360188829        6.52713944589407     
  0.605161436166647       0.207109870860890        6.73136541194400     
   4.42243402563820       0.217595182478130        6.69834331415730     
  0.768071212262533        3.86911573622185       0.617046603948081     
  0.136542805186094        2.05582546895273        2.93992652436378     
   6.66003096738197        4.71074948381268        2.24428821134822     
   4.23228599470621        4.56431396532508       0.648397868522637     
   4.85149546953520        2.40428973875591        2.31654623602417     
   2.51204380480834        3.95617222237344        2.98988559970196     
  0.155203541971464       0.548342325170572       0.881091898800601     
  0.728595680053684        6.19147096017186        2.33278034675087     
   6.45531038720084        8.09025570578022        3.01144191534006     
   4.72550539527675        7.92952355817815       0.710448791440638     
   4.43685010702837        5.96117690357316        3.07942720325333     
   2.79391297396587       0.476655914291779        2.65096377369185     
  0.377941501258955        4.55147786864380        4.71776383642129     
   7.98298208830310        2.37058358775731        6.46289446101802     
   6.63090516151165        4.96575049238448        6.73043212972475     
   4.88166365007755        3.85900993051705        4.74542896331505     
   4.84372230893995        2.41355531935332        7.06481441272520     
   2.36632827721885        3.78412559732148        6.26746168492195     
  0.811770496175917       0.131362627953369        4.69038662284032     
  0.840442692766120        6.35152104884794        7.04607221488979     
   6.64929291316414        7.97738630073499        6.20051992518304     
   4.11445522178651       0.671305233363140        4.78195335692456     
   4.00075482620986        6.22825145022000        6.21329552027675     
   2.47386797364674       0.582870693824227        6.99246318939576     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.329748793156     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.139112243631203      -0.489422383154196      -0.107018799853225     
 -0.394793993903262       0.247857797787004       0.441224783417879     
  -1.15428068884712      -7.893014789320567E-002  0.396411945914961     
  0.874996906637718      -0.751492408468028       0.628998396950122     
  0.890371790754110      -0.357085926221763      -0.547586130037123     
 -0.113908124933395      -0.870308385108914      -0.382837004215501     
  0.555351651498568      -0.147211386172522      -0.148776335277988     
 -0.111497859232423       0.396326312813504       0.222647033267603     
 -0.278433720412880      -0.747482429948683      -0.263733145705876     
 -0.989823469776756       0.497210250327480       0.226216482032862     
 -0.155003816129056       -1.23469193071365      -0.471807354315543     
  8.984921211104817E-002  -2.54616059134115        1.03905127633231     
 -0.549877848534768      -0.748233530630757       -1.33805546446211     
  0.164920721559460       0.471351946642941        1.61806561327649     
  -2.19235429549595       0.383463211303971      -0.140568597411239     
  0.622839966130999       0.720340451982972      -0.544644409130506     
  0.582505507789711       0.154677137243628       0.992565870003331     
  7.572990762598576E-002   1.70392742142115       0.871304531228730     
  0.573386752923140       0.160602118456366       0.408384112518652     
 -0.562362732452458       0.261304682273169      -9.430186910897360E-002
  0.442374889406648       0.508835701087914      -0.346290268352802     
 -0.572039575114240       9.987140360078589E-002 -0.349273676809781     
  0.278663161272032      -0.859599502450887      -0.154582922437608     
  0.964378568635466        1.37461065512541       0.206224144280807     
  0.287672632430667       0.363571065817522      -7.676356501472595E-002
  0.283940913314053      -0.267976412823591      -0.659517737705215     
  -1.13262780705806        1.84495019508571       0.207327624563650     
  -2.14245276336443       6.864182328001275E-002  -1.42463230531529     
 -0.212757895429289       0.294827427908434      -0.269692966963905     
  0.606555710311362       0.360313823242104      -0.806694820348498     
  0.208530533551272      -0.307430071265443       0.757210704979148     
 -9.673240738046264E-002  0.380174516632731       -1.22709938677531     
 -0.211808306743831      -0.104673996061454      -0.578083520983342     
  0.406872440672645       0.521882250695341       0.898464467949413     
  0.561195849669546      -0.660758029266184      -0.164876207215568     
   1.13592882251438      -0.353827093906348       3.240404747627287E-002
  -1.49388015807102       0.338148707823560       0.476807546930097     
   1.15152102256891      -3.796488530410456E-002  0.145625614945336     
  0.506145074101435      -0.873923989484819       2.412356364560237E-002
  0.945059615742861       0.295469166186968       0.477049799169332     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5329091170703        47.2182987238854        19.3918976105301     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.98046567083189        21.8245478265851        8.22363158740745     
**************************************************
     Configuration num.    947
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.299304924456484E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02686525518377       0.385785834152256      -7.690035041183554E-002
  5.216577872763876E-002   7.99593718158999      -8.045595758396877E-002
 -3.699499799995595E-002 -4.229230620636783E-002   7.87063056834137     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74824311632856        2.84517804392357       0.623437467345638     
   2.85303807034569        2.47386977111518       0.631779045880203     
   6.94281773825323        6.73634322253687       0.577338492960247     
   6.34942659768803        2.11746161022767        4.68932984345976     
   2.69461815057748        6.53196865648661       0.827846946821554     
   2.27800566314605        2.19174202359518        4.65806502522180     
   6.26006190722670        6.28488386106237        4.61465921093916     
   2.42054056560700        6.08253073761745        4.52106125405205     
  0.562787303412856        4.19793043097505        2.67888166104595     
   4.73015838605143        4.24556728681405        2.65083623056954     
  0.472333170451988       0.287303530330991        2.78097423799412     
   4.60753733479424       0.568908530270884        2.65053628089491     
  0.532483519445177        4.31993954656328        6.64736286741932     
   4.43990221820601        4.31099950555136        6.53131935642498     
  0.594388176004141       0.245799276817975        6.73089028561998     
   4.40816584707235       0.239012579230086        6.67893912084648     
  0.778926639331839        3.85835113012741       0.673167861165442     
  0.164835545814086        2.06230795701884        2.91846562335961     
   6.64440285733978        4.76823647427794        2.22130924941286     
   4.27427040748238        4.58044387574770       0.664420220436530     
   4.84380174664015        2.42730052910039        2.29807424738090     
   2.52511390526970        3.91402817007487        2.94245449006556     
  0.116265633516601       0.545742283250729       0.879823242786218     
  0.726100388082948        6.19313193571520        2.23887166135317     
   6.47485123650403        8.12323808859519        2.99410721771148     
   4.77037024292432        7.96149274392021       0.705128198123955     
   4.40090913087345        6.00819496262125        3.06382250709040     
   2.74570119492536       0.488462053355410        2.63889752028950     
  0.436638881540007        4.58370238847106        4.70612777751330     
   7.98875909105900        2.38756235636338        6.41269099258105     
   6.60845007516733        4.98829800521648        6.74192531665726     
   4.89356959861843        3.89064085102097        4.69928223743655     
   4.83871781150692        2.39351461352065        7.05191403688466     
   2.38020202704442        3.78048926561872        6.25163643307889     
  0.757074514823477       9.723961261529669E-002   4.65529380741800     
  0.821233081139240        6.33490977518249        6.98555435632033     
   6.66296935307731        7.97787641436195        6.16139099974256     
   4.12418530079895       0.692816442157121        4.81393767961343     
   3.97206980609906        6.24811570627049        6.19762454417703     
   2.51827014240492       0.660102754720937        6.99574875153328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.381374245611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.185215707011873      -0.135820462708827       1.984750060419466E-002
 -0.468389339550444       0.587874645095525       0.919579822049715     
 -0.945468677579990      -0.128853222168301       0.389605742160503     
  0.809068018921369      -0.753042547831715       0.567914847957824     
  0.584289687459012      -0.451797485855973      -0.287368890461311     
 -0.216573190383106      -0.842169329704715      -0.664253414532100     
  0.673268632165514      -0.294621195327431      -0.333625369234438     
 -0.492900688825970       0.402246813962156      -0.214892709782090     
 -0.163112490373042      -0.491639887704916      -0.148480863968351     
  -1.30401112521073       0.884118099722834       0.182503803803657     
  3.733196315203698E-002  -1.76847560861245      -0.797729044547089     
 -0.235116556504004       -2.49061743567961        1.08763793591259     
 -0.242956971894960      -0.946444770969209      -0.561974078933284     
  0.554811379318502       6.007770599564539E-002   1.13630589094021     
  -1.62529599041142      -0.716924139307117      -0.182089414398152     
   1.05565978117969       0.732764992325737      -0.146477760102629     
  0.400851306109471       0.123860564905458      -0.285541230473079     
 -0.185294259542071        1.94648955837586        1.08648764403418     
  0.759006624707516      -9.464732058589673E-002  0.504415994468164     
 -0.700257294817666       0.302062676482680      -0.502244692588442     
  0.602221184873374       0.278473487295275      -0.217458925260055     
 -0.636581571488766       0.254061969172883      -7.429007151090769E-002
  0.395037647536011      -0.753820108043714      -0.416646716743372     
   1.15820838243156        1.38893860826125       0.537235857885629     
 -0.206065779385947       0.393850632663721      -7.127400778336283E-002
 -7.963050020939877E-002 -0.292779731123539       -1.07759199026372     
 -0.912156355663320        1.41386826841516       0.154350703759909     
  -1.21286093954350       7.742289297415839E-002  -1.33119786778350     
 -0.582604037756475       0.136432236079282      -0.394890159345830     
  0.473133319986293       0.860622968675824      -0.614427311025667     
  0.348321591027453      -0.480596366651078       0.364700366235627     
 -0.174285804835305       0.451061755248023      -0.524699409478919     
 -0.128670896728363       0.329498167463304      -0.684710643255032     
  0.204922401085756       0.717227320354228        1.10801114862178     
  0.873333861431306      -0.439065792622282       0.352745741588205     
   1.41084501073533       0.266546922414888       0.258414814279924     
  -1.82233076299446       0.592030496921462       0.538653306201955     
   1.02272590356779      -0.103255866543159      -0.285334573107742     
  0.689862310450443      -0.762506361531662       0.368292743429357     
  8.941061833820861E-002 -0.257757533594162       0.224547105807905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7333782027044        47.8889467560978        17.5966932058719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.88336896118363        24.0599947676341        11.4020800411917     
**************************************************
     Configuration num.    948
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333229233555334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01003001126437       0.546116490178769      -0.215865784749617     
  5.323132318430722E-002   8.12104421186329      -0.135157599711414     
 -3.735746928873825E-002 -4.270667970454355E-002   7.94774579363797     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65634696038480        2.88205797778492       0.501628142048809     
   2.90772073795950        2.62810416030711       0.657274262155153     
   6.76012845903955        6.90706308915412       0.547107352873378     
   6.41130293394467        2.26287475445028        4.48058866471986     
   2.94567521065285        6.74765932803137       0.453672748325193     
   2.21518784771767        2.18046593694533        4.65002830422640     
   6.32060570454148        6.64145899525008        4.49722836245705     
   2.36638364148135        6.21503075324722        4.66965166592639     
  0.630573721091365        4.35890619801649        2.57292367858303     
   4.52786594077952        4.67786993555393        2.60525587316484     
  0.573212579155835       0.200437912320645        2.63811033853468     
   4.36936737483996       0.409278787782166        2.57278645217680     
  0.592654524472755        4.26837705661813        6.59658683037429     
   4.63821210792495        4.59471421809170        6.60787678689763     
  0.500065083862719       0.176114787262195        6.64302307819222     
   4.45061728464382       0.617161489575396        6.57082097767999     
  0.714605863955317        3.76783460737244       0.680631170728897     
  0.163804745792730        1.91630940999155        3.16150209409410     
   6.71262311369135        5.34904794108834        2.16684340007410     
   4.33170471316792        4.74440406590744       0.707024026987362     
   5.07045299560043        2.66611831265985        2.26910440964729     
   2.54328735438642        4.01713032908974        2.95947175008178     
   7.99734958491455       0.990759286761994       0.456481256366221     
   1.07658122803719        6.49844409838853        2.24910235542672     
   6.51086343286328        8.22292975046005        2.67207982018667     
   4.70889552829929        8.40115675015050       0.617883568846124     
   4.14847812903247        6.49783483026310        2.78750342935509     
   2.62191772407688       0.906387166861887        2.08962786576150     
  0.353060012787920        4.94919707572780        4.63545511061823     
  0.348401738994060        2.11456903793865        6.21161962407332     
   6.69753960842271        5.10981958941595        6.72000404753272     
   4.90640571787267        4.65566255283358        4.48282397521205     
   4.88986993418388        2.70276816363025        6.75607199565734     
   2.49659690906714        4.22466673875622        6.34800800162468     
   1.01160195386214        8.15368177973610        4.54712238705058     
  0.884058711262805        6.45164664841590        6.90184512572145     
   6.58688198360059        8.51824954755788        6.12565117189090     
   4.15796074219582       0.810321075623445        4.49009011106363     
   4.38571116795406        6.48422678075948        6.32300098553105     
   2.69426976773414       0.649378029044195        6.71925612865860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.201019733562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.638999445929738       0.348095229247992       0.658962835532964     
 -0.299316650339246       0.655932170117715      -6.811803039215730E-002
  0.631682863983492       0.774717898245491      -0.659597931535533     
 -0.618395410711908       0.436028323271869      -0.604277977386760     
  -1.47607230442954      -0.304295572747696       0.466993306318944     
  0.101376777650980       0.243583471750918      -0.428266533507291     
 -7.865603211343110E-002 -0.543156984484875      -0.288484983342636     
  0.619493096318595      -0.158183946090109      -0.700587675976797     
 -0.428348889017138       0.668975584797497       0.745035778746690     
   1.01090076455416       -1.57739932684583       0.422823022581136     
 -2.422512742379014E-002 -0.918143198348600       0.123829969613837     
   2.02333475733414       0.973106761522163        1.45716268978840     
 -0.907050962758156       0.552184464950771       0.521081844136213     
  3.856532095858686E-002  0.466095833541960       -1.36143936112074     
  0.271785265160045       0.386240950373380       0.601236202212878     
   3.11662217541807      -0.899745397095588      -0.685258669858691     
  0.588340905046877      -5.562595299514156E-002 -2.570856674065489E-002
 -0.349318064049810        2.12682178597018      -0.376363809185456     
  0.538120773875505       -1.27988315487277       0.346836536487120     
 -0.396287293305839       0.303307272385130       -1.41984805825422     
 -0.237943702567079       0.712602519700582       0.234761413151108     
 -0.981608408780409      -0.202104948561490      -0.273786769522846     
  0.662058047895588       4.664265756964889E-002  0.259632471510550     
  0.322924579940132      -0.308458714852471      -0.622568922606640     
 -0.725163690711525       0.639479723749321       0.644718155795058     
  0.684853371088019      -0.298224831185067       -2.12832997171182     
 -0.548299608076112       0.769077061815113      -9.079722759787368E-002
  -1.12281849743343      -0.585386976784812       0.862721189173545     
  0.488742955949072       -1.21258880028845      -0.267548730694352     
 -0.517712183635741       0.299108555695833       0.303407429461751     
  3.653983343501322E-002 -0.592627981023160       0.101425729130730     
  0.329788581583023       -1.10198250404215       0.646215478312500     
 -0.132587787247341      -0.411686071285724       0.107726554199450     
  0.128929308153568      -0.469769559281256      -3.400093883391445E-002
 -3.616062186345737E-002 -0.665408038796494       2.256510129252861E-002
  0.585130637624547       0.144878360394992       0.125836743882533     
  -1.80785063261745       0.184039089191177      -0.709480422191364     
  0.650834722239915      -1.893383194188016E-002  0.376920341154350     
 -0.540749069613821       0.512796194628749       0.558617671334094     
  -2.25974891754343       0.325296149781551        1.16007625729164     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1817844219988        6.12906806015391       -25.7569176764524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.3929109791049        11.9923784136423        16.4555783532528     
**************************************************
     Configuration num.    949
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333229233555334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01396451956933       0.546540228451320      -0.226524321937931     
  5.330728586841754E-002   8.13242581684695      -0.135638355249199     
 -3.737991539971904E-002 -4.273233987078102E-002   7.95252117022816     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65470909480439        2.88415920463461       0.499002806151935     
   2.90845663944638        2.64121291957790       0.662584814606695     
   6.75483932164293        6.91122216502197       0.545095480745833     
   6.40592550130726        2.27625412946283        4.46309932343724     
   2.94943924833884        6.76466291531131       0.425001686304736     
   2.21417631825242        2.17699909551363        4.64751509413865     
   6.33401028497619        6.65031020590977        4.48487599032073     
   2.35574636998283        6.22588489025714        4.68078044446611     
  0.623674498267404        4.39036044809095        2.58396126632946     
   4.52274855527679        4.67978847245226        2.61592011475265     
  0.591438946629340       0.183736581589235        2.64006443841975     
   4.37241480035408       0.425362436718517        2.56037036311939     
  0.608938699945707        4.26011653637469        6.59935766017289     
   4.68437217852158        4.63076479760058        6.57576590255675     
  0.514148031841982       0.157837046163085        6.62790030261432     
   4.46098840998072       0.631116755474248        6.55460726818722     
  0.719323067240198        3.76446377842635       0.741219695565589     
  0.183208870145651        1.89456357007183        3.09660029389297     
   6.70905566941200        5.34070816819007        2.13368941874896     
   4.32999269402770        4.73502211112200       0.655244317601628     
   5.04183032117653        2.71961264885489        2.29100149680627     
   2.50444657959687        4.06215003230220        2.96408248174282     
  3.009702414741700E-002  0.431149396936237       0.676609047173048     
   1.09500539256254        6.49440867989528        2.25795736107639     
   6.49527851278798        8.18623020232624        2.64954656480612     
   4.70156543541042        8.42168671319642       0.623203483954169     
   4.14420069250012        6.46172373454245        2.77504286535414     
   2.60943206910969       0.901722875594498        2.13863753587531     
  0.367924447974113        4.93882116976584        4.68728916704274     
  0.335740110447963        2.06166076490068        6.24074022455038     
   6.72923371510170        5.11945067811212        6.71062996728699     
   4.90707221561416        4.68432398110827        4.44930879330115     
   4.88472885260556        2.66457442497471        6.76706808663431     
   2.51810989429513        4.23995488319857        6.29758405260504     
   1.04491316063457        8.16605155473211        4.52956598714748     
  0.850678688808140        6.43305567379652        6.91972674546848     
   6.57658395935408       0.429079025801565        6.22005616849290     
   4.14397827621029       0.805902730394746        4.51267364472971     
   4.40435621542311        6.50271748041739        6.31617674772500     
   2.70817739681896       0.658715779909438        6.74463779748039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.015678777039     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.906092505221430       0.211694735613892       0.674681211936287     
 -0.360915263166017       0.528485165299796      -1.052349236312228E-002
  0.745819529671589       0.832911509417501      -0.756412612635255     
 -0.374816937548022       0.338037003239433      -0.552878884877085     
  -1.46765681890613      -0.444730777599397       0.747841238512302     
  7.689412229848060E-002  0.333119205482557      -0.519619443816984     
 -7.586605571448200E-002 -0.473602149769937      -0.285618187730792     
  0.895558179182573      -0.321206017192680      -0.971799066401114     
 -0.357508712093499       0.556810304487643       0.729285981336256     
  0.774138527611179       -1.62563366293996      -0.591860681784098     
  3.743766867905524E-002  -1.03937273169869      -0.150909461647487     
   1.77696925490604       0.558013432614163        1.96347840331936     
 -0.774095117711280       0.631965471479278       0.618182214861261     
 -0.283492806447058      -0.370812426534109      -0.975490603307850     
  0.189393490341851       0.329910252953489        1.00197039285598     
   3.10102064111705      -0.903869904857772      -0.582729749683526     
  0.585916927994515      -0.127088296962289      -0.738435439977417     
 -0.828319721969651        2.39497575161279       0.225643670451373     
  0.615877796387633       -1.23567512461661       0.549605405457426     
 -0.342208767144181       0.389036406782950      -0.931000929388964     
 -6.251886681902143E-002  0.247659976165289       0.188452317046037     
 -0.616322199985854      -0.431267433139179      -0.173520057556901     
  0.367611593225044       9.783967684122674E-002  0.213949040712913     
  0.192852275678413      -0.356223913121433      -0.563989219989876     
 -0.690273429816567       0.953523063413067       0.726516559657334     
  0.723225038909756      -0.241513355732132       -2.37622780369013     
 -0.614999270371196        1.59076733489135      -0.133661066811440     
 -0.739826055042409      -0.375860538362869       0.549517684581914     
  0.146875820793682       -1.16228484417782      -0.664831972521996     
 -0.394158741463860       0.814630277103770       6.780667104020784E-002
 -0.181925746955324      -0.751479130292923       0.109218377413944     
  0.566479569884976       -1.24283109873745        1.40779453593469     
 -1.454916842673014E-002  0.338580006398146      -6.810328210203165E-002
 -8.690763152236913E-002 -0.583028547348484       0.222764770318031     
 -0.182093151087946      -0.632110920717472       0.121492293762981     
  0.817653048870418       0.355857419173780       3.550228232897017E-002
  -2.11602641855083       1.940182092983437E-003 -0.728012715754029     
  0.852049123871182      -1.515653841181572E-002  1.286541035906404E-002
 -0.411403791462700       0.639225284651553       0.525240981229425     
  -2.39557043438865       0.208644594635282        1.08116835581536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.51527597750379        6.41245626148415       -26.0827033765163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.1326613049045        13.9263705244310        18.5546300495065     
**************************************************
     Configuration num.    950
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333229233555334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05339477050485       0.524610615725304      -0.281333599232705     
  5.353816457722457E-002   8.18853926929321      -0.107223209307148     
 -3.750518432489472E-002 -4.287554603451366E-002   7.97917194695778     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73884138792751        2.89581256317528       0.507068937479302     
   2.90509731288352        2.72120923097515       0.706370496913348     
   6.77281520544136        6.92298731953278       0.533479879895910     
   6.37894927834703        2.35364113652884        4.35517912964347     
   2.91799173593124        6.83422308928267       0.295826842296460     
   2.22145687381825        2.16639392069686        4.62771641555786     
   6.44025502847672        6.65352288507485        4.42734244766392     
   2.33540174631051        6.23376727954988        4.72505052845665     
  0.562826062633713        4.54458801748874        2.73232460826434     
   4.52396219600397        4.67614043432933        2.60023207907968     
  0.685592794872135       9.874217911172389E-002   2.61096022585959     
   4.51492761277428       0.515322443285482        2.63038667658519     
  0.691848736258659        4.23176665010348        6.73613088355839     
   4.86556556963703        4.72791892322983        6.39411804615792     
  0.580512731292013       0.147636306364980        6.68373121748328     
   4.67164411469787       0.621907066485892        6.47484300606248     
  0.970659748494219        3.81716727117569       0.645127377062264     
  6.369440306116092E-003   2.08126667096773        2.91567597774496     
   6.67044410413526        5.03981971002831        2.11439208367206     
   4.31170175296687        4.87538509765774       0.333235824258340     
   4.86563598326718        2.68320451153264        2.40618152899217     
   2.52918761799640        4.10235082086608        3.06836428998911     
  0.236253456564327       0.317901591404946       0.795419992061008     
   1.05775252113288        6.43793460973866        2.20435831472289     
   6.40082688950341        8.31893392443296        2.74126551308263     
   4.86488545837198       0.367196125223558       0.446231809798069     
   4.04722883304619        6.58989937909248        2.68173798372211     
   2.69909765724112       0.857059197692220        2.46473940110697     
  0.296596552471828        4.59228750969267        4.60541369446182     
  0.172786569714893        2.08051900404745        6.32165923000211     
   6.82243573925705        4.88505509808062        6.88174368995008     
   5.22512036677197        4.50485718690652        4.60916691368871     
   4.92138249984130        2.63750812951206        6.75506203650749     
   2.52773792425819        4.09312622457194        6.16601782588338     
  0.991319193440446        8.06057092559188        4.47067878577861     
  0.904775998371581        6.44002903819478        6.92125904937316     
   6.46528122081176       0.414973737369225        5.85179720867784     
   4.30451816118083       0.806120668812624        4.55009452022183     
   4.48100663186050        6.82890222766348        6.31609975040187     
   2.46756780283479       0.705338475634805        7.08645054308704     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.201425292209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.815290573557430       0.121340970751041       0.151694384518151     
  0.655241744432788      -0.874572481761252      -0.581239840022720     
  0.298834316993213       0.182783919313337      -0.481045159733263     
  0.853705137483835       0.517695060088377       0.298135286154060     
 -5.645160754405477E-002  0.241830697692595        1.56768831823853     
 -0.276275315532059       0.285135271712764      -6.064532279945738E-002
 -4.543770181314172E-002 -0.187434332433623      -8.371409169970610E-002
  0.871670740257630      -0.687143847384931       -1.25830605149562     
  0.689820275756905       -2.24175710287869       -1.13800888993578     
  8.290696038885029E-002 -0.122367720387586      -0.278411094591142     
 -0.677494475874455        1.63446676401673       0.508125935515803     
 -0.223978000078370      -0.381130713897553      -0.573571493062070     
  -1.24271755422331      -0.193405719150092      -0.613119550424501     
  -1.43757122635316       -1.18404248355238        2.19844922018224     
  -1.16123769516502        1.54011374111050       0.138775141230166     
  -1.26572330499259       0.297327439718969       0.588661973523342     
 -0.628429669450835       0.591486983358066       0.627409165372750     
  0.724339577755381      -0.814985233167732       0.314737379637001     
  0.187857031561826       0.953876686318076      -0.309015832406942     
  0.103498339089249       4.489233956443849E-002  0.517824981251431     
  0.208851190694559       0.435204802076870      -0.798299077984149     
 -0.313569880804193       0.238944255973268      -0.193845590934760     
  -1.09130370576009       8.407708859756320E-002 -0.529952378422850     
 -0.380912213152157      -0.137239019292505      -5.861719173316755E-002
  0.679492450683154      -0.371351471030298      -0.376728719852409     
  0.449657608493324      -0.115877436986610       0.476603022233366     
  0.654120194238549      -0.348348528659374       0.389782456944217     
 -0.727499001045033       0.380731456269731      -0.850903526399956     
  6.600388797946143E-002  0.864075284633544        1.03120117687635     
  0.444699749814524      -0.447758679356823      -0.130294793236593     
  0.261840953232424       0.911684319412221       0.324922646979799     
 -0.240662092223065       0.548182523967278       -1.24029894267347     
  5.741064886833121E-002 -0.269314200266630      -5.200407962944632E-002
 -7.021816296921117E-002  0.320397297582798       0.241389609829726     
 -1.003332260196387E-002  0.113326989069055       0.116157750597803     
  0.116293929378623      -0.305838332156812      -0.563460943837918     
   1.56188097561142      -0.443372255571351        1.07479203379671     
 -0.658612250436685       0.470677214945053        1.13463774240127     
 -0.259455680270315       -1.57076464138592      -0.811313085315088     
  0.969667339534951      -4.005049890246182E-002 -0.729478069862365     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0429521947481       -50.9781843940460       -31.7620715125904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9900883484348        13.6515358575103        31.0678268222155     
**************************************************
     Configuration num.    951
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333229233555334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05828524057200       0.514009918642381      -0.282150739334128     
  5.348640375267550E-002   8.18647858239747      -9.898981513283783E-002
 -3.751163503479021E-002 -4.288292042057656E-002   7.98054432585178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76157996769833        2.88864379670476       0.513193142515345     
   2.90541865261095        2.72304132692681       0.710691619384776     
   6.77659874191953        6.91205168067870       0.537553217086378     
   6.37838823956919        2.35764980571835        4.34984308752145     
   2.91055211156670        6.83231515971776       0.294557818826007     
   2.22178719777306        2.16438607564190        4.62537861137158     
   6.45209342269792        6.63938232907389        4.42916119438209     
   2.34305804170946        6.22046324916963        4.72458799591086     
  0.569766275893351        4.51906869510218        2.74844264180241     
   4.52176375012734        4.68426973216428        2.59251096554674     
  0.686043676897225       0.113051490270451        2.60936621260456     
   4.53116524525279       0.507938459701823        2.63777888055983     
  0.692030873382289        4.22418159084919        6.75190266865007     
   4.85601531620127        4.70728193340373        6.41304647096261     
  0.573837213102671       0.172621860023626        6.70835902741486     
   4.67773948666436       0.608929440147824        6.48063981841940     
  0.983458287193085        3.84949434805852       0.603835946284378     
   8.04589178953658        2.57736762328967        2.65221481962294     
   6.64902725914301        5.03771925323856        2.11345045478111     
   4.31742898850918        4.90733872746009       0.328830131679543     
   4.86015460422753        2.62210637465994        2.37712068957934     
   2.57604251514427        4.07951113387763        3.09827237176116     
  0.201467930259680       0.294436880375224       0.793396037269929     
   1.01353901212659        6.43175496535991        2.20260974009053     
   6.42421957413540        8.34340619454161        2.75859407170472     
   4.92716474849605       0.378121901975337       0.456426613692720     
   4.07418171368312        6.57025557219473        2.69585672862974     
   2.73172459459352       0.881561633353192        2.46506026680152     
  0.266115399735113        4.57080117577354        4.60586749439318     
  0.165102908733086        2.09347435326382        6.31752182411157     
   6.83100050236454        4.86173347972481        6.93978491473116     
   5.27711881613306        4.47841448623556        4.56638572846697     
   4.92980028179422        2.63490175554987        6.75285792126101     
   2.50526398579613        4.07020732199955        6.18448756915789     
  0.951169364360035        8.04110331200394        4.47845166858629     
  0.929831609802143        6.42096756296164        6.88638050459946     
   6.57379626824120        8.54058961565336        5.75018290435412     
   4.31718942136633       0.831557596466694        4.57807383011551     
   4.47854241031261        6.81693456502865        6.27830157649627     
   2.47167777995391       0.704514461689592        7.08534361926359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.432656781864     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.472507769322329       2.229093799124535E-003  7.916132003176281E-002
  0.876627946261446      -0.981677228152849      -0.639838230161777     
  0.355683106250817       0.175947917596963      -0.462910111137990     
  0.857337481103791       0.194772889242641       0.471562477410652     
 -8.546799630660240E-002  0.300096617716351        1.44532079510616     
 -0.245477496734152       0.105932517594362       0.135489050900290     
  2.183818247117839E-002 -8.766220284707041E-002 -0.162608890384983     
  0.579298631935852      -0.404246058471225       -1.07971913817956     
  0.346981904073537       -1.86596435377321       -1.22500743243569     
  0.413547592781685      -0.620987124455695      -0.220834600203456     
 -0.837252494188428        1.23570092299906       0.656427413397788     
  9.946661414730636E-002 -0.242312019659709      -0.502385715704505     
  -1.56896969400964      -3.740582324085983E-002  -1.03272947360157     
 -0.959710679216541       -1.14218695101938        1.11526386036605     
  -1.14409887054498        1.00818222107636      -0.309286594536641     
 -0.712647305012253       0.363537331514271       0.549420259288179     
 -0.389361730637833       0.325597436175711        1.38111962311327     
   1.05135534932884      -0.544438036354590      -9.009582701024170E-003
  0.486435007937661       0.727831369878549      -0.284062540010210     
 -4.995688876167679E-002 -8.467590332241258E-002  0.603794539696270     
  0.285917806090172       0.991805047208817      -0.753041161451060     
 -0.685319515355980       0.401216628989053      -0.349148613070314     
 -0.808368323740038       0.267547112340555      -0.437911482422042     
 -0.111971562191732      -0.157646725564193      -4.065391988407802E-004
  0.396149325702671      -0.530058118247983      -0.369297142955506     
  7.501570579856998E-002 -0.280033873965454       0.145306262193600     
  0.444186041131294      -2.472929434505586E-002  0.362069213031929     
  -1.20426181888014       0.151522264563213      -0.864785498292187     
  0.354697627754828       0.742990805343167        1.04152292706710     
  0.496473192542078      -0.494924168685845       2.631364037028107E-002
  0.229744329187822       0.935034341632376       8.585434325091544E-002
 -0.661658181468695       0.728707768593082      -0.149046353656284     
  3.638089407463629E-002 -0.222885615838784       7.268854371291737E-002
  0.142437272748050       0.315202041444457       0.114311612116028     
  0.407771655913658       0.104058897163135      -4.237490901710701E-002
  0.198970015934387      -1.890262152663395E-002 -0.363886147843119     
   1.07302439219742      -1.546550361067670E-002   1.27109777207884     
 -0.678666031428084       0.334552704687255       0.844435712911332     
 -0.416629156425635       -1.58342262772407      -0.569979418343517     
  0.821963926281956      -4.827645863859622E-002 -0.550574847322925     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.9740214513594       -52.7241790689477       -32.4962118428490     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.8376609973238        12.6023827470789        30.2618712748414     
**************************************************
     Configuration num.    952
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.333229233555334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06210470319229       0.499338839508809      -0.280409872426425     
  5.341094384516431E-002   8.18264214568573      -8.814208616819394E-002
 -3.750713668505382E-002 -4.287777795280659E-002   7.97958730866291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78491538873608        2.87767250238707       0.521884113911328     
   2.90727753415740        2.72064480909074       0.715710073268701     
   6.78064224866020        6.89494572279523       0.545361739045090     
   6.37836330913666        2.35727975757122        4.34683578541480     
   2.90293763820281        6.82878070897629       0.297276333510358     
   2.22171733492838        2.16044036811635        4.62309940143793     
   6.46419107707894        6.62019685573262        4.43333325209930     
   2.35169167871448        6.20325851419980        4.72319736251370     
  0.577953320393727        4.48326706058615        2.75802401546886     
   4.52204425817733        4.68598907402560        2.58796688516024     
  0.684464480713431       0.132502935994138        2.61029707462660     
   4.54739787497697       0.497410468565413        2.64137152753886     
  0.684281358008255        4.21338094741287        6.76022776391469     
   4.84286023099643        4.67623045986734        6.43671058292228     
  0.563394705130854       0.200217727011929        6.73061436185866     
   4.67983401245413       0.596402424345287        6.48841425180207     
  0.987128228656590        3.88437639416038       0.586444954911836     
   8.04902968898340        2.54136333083798        2.67254432897632     
   6.63316307558191        5.03813147634590        2.11416238877627     
   4.31984554797944        4.93868542531757       0.334278293959425     
   4.85905368875519        2.57821246798101        2.33996275479705     
   2.60791533684143        4.06120492535271        3.12907595761431     
  0.154144593626583       0.274682396670149       0.780302402280566     
  0.964503672188015        6.42169711291519        2.20702077687822     
   6.45529627767158        8.35083399185539        2.77538177694667     
   4.98674665903956       0.379786697232603       0.475353644303580     
   4.10935492581991        6.54649665883468        2.71798493839475     
   2.74610840342434       0.904063384673924        2.45236052357441     
  0.241484902385242        4.55878125937851        4.62379120944519     
  0.167044719916441        2.09769066014684        6.31433534303706     
   6.84048630624665        4.84714881729673        6.99928450291473     
   5.32073390479140        4.45558517377731        4.52418527767844     
   4.93717380665818        2.62317122647270        6.75232720186942     
   2.48851908649064        4.04743106401226        6.20197036562062     
  0.915181023090035        8.01714743958667        4.48680550864937     
  0.962241777592053        6.39476325643019        6.84538756757313     
   6.64982480807800        8.47297152356842        5.77504174031273     
   4.31907137105643       0.862019528946523        4.61476822993766     
   4.46571935203199        6.77328475647441        6.23162607474967     
   2.48546846090005       0.697144560787883        7.07424270601391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.637730610644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.164611661894073      -8.566218089857371E-002  1.547039089736173E-002
  0.916498433335561      -0.972380647844265      -0.733139541696007     
  0.443656898765752       0.160656379522065      -0.444453018036438     
  0.877314663581538      -9.147832119017937E-002  0.618347647637098     
 -0.189650831867407       0.288998352625897        1.29116295412014     
 -0.231094370258959      -1.628613543440374E-002  0.339033445751550     
  0.120807461500292      -7.120341065067628E-003 -0.215376472077638     
  0.311669907320240      -0.196628040657081      -0.885367803009518     
  3.526275822144530E-002  -1.41558257065938       -1.10115134416318     
  0.696194853887778      -0.924490481306710      -0.191211216515963     
  -1.00999674657539       0.654507030620000       0.637037723268112     
  0.265224273552119      -0.135305808816382      -0.437674388039340     
  -1.66642150868814       0.168952738871704       -1.35455343127270     
 -0.576441069468996      -0.973115795722484       0.307801588817050     
 -0.966976199600314       0.343830258823446      -0.739503425680490     
 -0.230739823029125       0.209733860068962       0.598274525284304     
 -7.697711068402210E-002  1.108194535628801E-004   1.95929555881336     
   1.21749284266274      -0.218505411656562      -0.246454505351017     
  0.694435364098863       0.411816673640579      -0.210969878549896     
 -0.157331292901480      -0.273301282311652       0.703431584722455     
  0.385121986136101        1.33537917587945      -0.622045588709594     
 -0.882388031851652       0.489714327110046      -0.511205986671443     
 -0.423595540581554       0.465538635897292      -0.178142450228843     
  0.164918296084291      -5.891757977412804E-002  4.225432808599892E-002
 -4.881094123175073E-002 -0.510465648436678      -0.307540381550463     
 -0.330411912220994      -0.391054743159321      -0.177048778964053     
  0.223788562319909       0.294600543672956       0.321230093926188     
  -1.27478833280067      -0.110095828490911      -0.795673602701149     
  0.585063392569024       0.537789892810935       0.780692276142737     
  0.445910527590109      -0.389248344199409       0.142921970650586     
  5.708807551358870E-002  0.814392049365061      -0.221765679797954     
  -1.00371957281434       0.730876408424337       0.601151957002120     
  6.200321231178769E-002 -4.968278141704909E-002  0.208975934668885     
  0.330769610154521       0.237233041766989       3.012818116406926E-002
  0.768461183837398       0.191249325362213      -0.196726357663910     
  0.262828025159588       0.309025477935164      -7.476548712016626E-002
  0.384126236036380       0.379250247562010        1.37634846289624     
 -0.546339311924015       0.172729890286134       0.344124253688605     
 -0.454001292158189       -1.32721656806571      -0.293756714831750     
  0.613397063928410      -2.500043324039947E-002 -0.357954765977430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6579863828968       -51.7957014255130       -32.9541796824265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.3022705912407        11.3314957036053        28.6490058740356     
**************************************************
     Configuration num.    953
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.357988652195496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06979405152329       0.424627997431964      -0.256696356154927     
  5.291887154885391E-002   8.15163057312951      -2.572595203475250E-002
 -3.744898103412657E-002 -4.281129500296316E-002   7.96721478078855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87475727637845        2.81609240319553       0.578766095495261     
   2.93279992082534        2.68058328543685       0.728278117376298     
   6.79742266563714        6.79256910007896       0.604564887541698     
   6.38039702954923        2.33127429291463        4.36495922145103     
   2.86076542662420        6.80435127744900       0.348193548054114     
   2.21720606513069        2.13239625715869        4.63443336987835     
   6.51875360836900        6.51835987610848        4.47030492444000     
   2.38920429609159        6.10787554300507        4.72607022834472     
  0.615207175441855        4.28893874045030        2.76153218380464     
   4.55140570657589        4.63383519883391        2.59077565278217     
  0.633932285225891       0.200533186251094        2.63411448370840     
   4.61654784745610       0.442581350286339        2.63064579580451     
  0.588877339444012        4.16974207845938        6.72974271285965     
   4.76892421093358        4.50020317980511        6.53351247857746     
  0.488012788939713       0.309070855947211        6.78064992176110     
   4.68568269983753       0.548933508220849        6.56342613149195     
  0.989278113271803        3.97974344606433       0.785501764708074     
  0.153142170959082        1.99395172196397        3.00029547998090     
   6.65944898338336        5.02990285046388        2.12635977330295     
   4.29260151578652        5.01876659269703       0.480253153927687     
   4.91449764547731        2.64838882840493        2.16913231815178     
   2.60494449276108        4.03524177307814        3.18902221649589     
   8.05010614444566       0.715989087983375       0.474321219997276     
  0.813552203416564        6.39578311598833        2.25615655346289     
   6.51664944262576        8.28573790748547        2.85681796053606     
   5.12683732640809       0.300630245773371       0.505465561266613     
   4.27241074226559        6.49959778134078        2.84702242507531     
   2.66527144195457       0.933246864597075        2.32175866281527     
  0.255438089618431        4.55192234213990        4.77607028756563     
  0.204685632534839        2.09647806616887        6.31934713254258     
   6.86905575176536        4.85507600309073        7.15948596606070     
   5.32440786768682        4.41271292558072        4.53915418677859     
   5.02133696544861        2.57549760917790        6.83227054209305     
   2.48196158470428        3.96253894123658        6.26383137097133     
  0.899263220970712        7.97619197177150        4.49499373523942     
   1.15565549785847        6.36456802497143        6.69729819795444     
   6.94668454761898        8.23731107541888        6.10146014503940     
   4.27940852460186       0.984293884856699        4.74104798369536     
   4.35821118062711        6.42924385623413        6.03459097586758     
   2.53446987808073       0.659077655134069        7.02776115751359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.741559522634     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.503369282896716       0.106295426935618      -7.941695166375860E-002
  0.228239111054473      -0.364930354492433      -0.862194643102564     
  0.885200130391527       0.166697373304379      -0.289990781748987     
  0.812493266398881       3.463817385358947E-002  0.665697413815564     
 -0.766873661800085       7.843109086566544E-002  0.959499617516978     
 -0.184530613415889      -0.297191979320970       0.530196473042778     
  0.158888363838242       2.831747902011513E-002  0.115369113809476     
 -0.124646503216766       0.185238151642238      -0.860522726281675     
 -0.419920061276613       0.634199222102868      -0.395847148884167     
  0.943710951154000      -0.254489098255333      -0.238353451374770     
 -0.530505743565626       -1.72365440259338      -7.749938768865425E-002
  -1.23003201275136       0.128139157976631      -0.547557566432327     
  0.492323828407602       0.658462920971044       0.295219724309425     
 -0.277824237462916       0.470926453252975      -0.515288745596399     
   1.91566036858495       -1.84361307229164       -1.00613808503926     
 -1.094333938122164E-002 -0.128272278258594       0.397739057724328     
  0.120897415424434      -0.715418219797774       0.183189449771911     
 -0.166959446302583        1.39969360609786       8.559991906804994E-002
  0.894104218417587      -0.950340947519788       0.801948963830226     
  2.451750636657430E-002 -0.955683188556795       0.251153641483222     
  0.436499318263910       0.570178491195875       0.476182927899616     
 -0.648308839768277       0.178407191214400      -0.664307931674323     
  0.858039782776999       0.842667561528466       0.831744722135396     
  0.779860175734351       0.397756182340753       0.157897467303217     
 -0.345208612982315       0.368142193454207       0.211590757193146     
  -1.51400272132109      -9.501001519585313E-002 -0.328012955793467     
 -0.146624752130051       0.408703545989743       0.117743924656686     
  0.554004277701480      -0.803584309948604      -0.112915527526584     
  0.188150670369794      -0.235022440008417      -0.919705169017422     
 -0.423887016826306       0.726111265188295       7.375902741658275E-002
 -0.477585360934355      -0.188949351986003       -1.30220970515803     
 -0.689774078162347      -0.540815843242117       0.374098777892841     
  0.170265314648591       0.383531844573598       0.312969857634512     
  2.727004602159255E-002 -0.217457356196455       0.246907613191363     
  0.769306667347115       0.623539195338246      -2.571520164718753E-002
 -0.195001294797039       0.502611339938345        1.27714300516950     
  -2.77101827150989       0.199294598821941      -0.304827587852916     
  0.703455927968150      -0.370336673514008      -0.986736197405721     
  0.400701697712871       0.270294819529723        1.06898401399539     
  4.481567291389903E-002  0.300398863177561       9.875306888711967E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.3673050449615       -22.8323744282148       -25.2768721083986     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8114658384062        5.81328714728126        23.7314100986611     
**************************************************
     Configuration num.    954
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.357988652195496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06850670987357       0.405599761297554      -0.252550380843327     
  5.278839389011987E-002   8.14407104567397      -8.254620302256002E-003
 -3.744580877138051E-002 -4.280766850438112E-002   7.96653988662785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89100842858901        2.80149449539807       0.591096609638460     
   2.94156179103040        2.67043749304238       0.727676152094235     
   6.80038153945571        6.76460438388851       0.617206616866651     
   6.38205591065227        2.32194301180131        4.37627309546110     
   2.84636314043252        6.79861404188937       0.367313907329980     
   2.21391205877778        2.12910582299935        4.64341195462833     
   6.52954392898779        6.49314001629445        4.48148271193600     
   2.39600037357738        6.08363530660365        4.72793662854372     
  0.618134480960230        4.24366478413239        2.75791063433459     
   4.56785297768186        4.61227125987492        2.59114614697800     
  0.612767995404909       0.203155316437847        2.63884124416940     
   4.62793071568332       0.428056500959667        2.62120830376460     
  0.562040695106131        4.16601520084406        6.72016753083258     
   4.75119975780170        4.45519482378093        6.55236291835805     
  0.481786548177733       0.318450938085769        6.78528340130228     
   4.68443701267260       0.537227625011602        6.58970480458834     
  0.994355621071023        3.98407225995815       0.863530230467842     
  0.207526135209757        2.01823964704582        3.01136793422700     
   6.68783759496228        5.00240066584188        2.15274067502511     
   4.27168744372382        5.01896598747410       0.529639255476680     
   4.94252539114293        2.70266929682258        2.14051069335189     
   2.57930284268000        4.03490714615671        3.18809134424265     
   8.03929286361852       0.736004830801629       0.500188592724667     
  0.807125236129060        6.40612967862174        2.27514151428855     
   6.50244668293845        8.27279653962077        2.88734069134739     
   5.11217333991909       0.266194128811986       0.487199723340000     
   4.30586120359910        6.50513171246836        2.89070973374886     
   2.64241640753192       0.909905996772742        2.28705204736514     
  0.277492387205932        4.54452907316634        4.80551218882027     
  0.208737839400394        2.12144175485632        6.33224903757670     
   6.86453424541903        4.86606943471590        7.15339118000428     
   5.29001302717424        4.40096267328272        4.57380100964484     
   5.05021515528178        2.56668746431893        6.86975477943437     
   2.48882898186364        3.94460644561799        6.27942804873147     
  0.926712803421969        7.98743774592738        4.49554593042359     
   1.20521516426467        6.38131955902407        6.69707010214544     
   6.94865653256201        8.18974641926164        6.19095545235194     
   4.28265843672048       0.996107145656600        4.74237362081316     
   4.33565526443995        6.34826467167540        6.01441540545970     
   2.53970789681891       0.655255968734222        7.02827251346574     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.753569160479     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.436852994793447       0.217155342989430      -6.281613629334210E-002
  3.224099059626415E-003 -0.291740543240246      -0.743508874808148     
  0.949177233298496       0.260497528449216      -0.125889216313142     
  0.772674028165582       0.178386767577066       0.615574305658421     
 -0.761189395894427       9.465222928439503E-002   1.08513259169647     
 -0.125588816864798      -0.368616293741868       0.414946924075815     
  1.838142939041860E-002 -7.059971860055493E-002  0.221070790686271     
 -0.110296885022576       0.260893658898336       -1.05698290040858     
 -0.371992000033077       0.989405805053261       9.273288918549766E-002
  0.768586469458817       0.349140136598151      -0.117514719202313     
 -0.241062277400988       -1.61722560659264      -9.576274833164414E-002
  -1.76379194940490       7.747633864394071E-002 -0.454090771595415     
   1.11477045036097       0.622716890572161       0.587008751368420     
 -0.386143080582661       0.902762915138326      -0.528507176079207     
   2.23713100293909       -1.75227935499014      -0.899930902534228     
 -0.105924853069758      -3.537170779762491E-002 -0.155601607247357     
  1.463880447307919E-002 -0.753806953786889      -0.628794008640361     
 -0.574490938999847        1.27384467345696       0.211401303470743     
  0.797085377487395      -0.900996407586411       0.746059933453186     
  0.212722038575048       -1.05332199437927       5.289397331012029E-002
  0.290617145568989       8.449461510239438E-003  0.636767820809311     
 -0.394596102195027       1.915941244583300E-002 -0.586245288576112     
  0.805980100023935       0.591524003545299       0.823841348792043     
  0.664637965951337       0.349009535309777       9.704954015502371E-002
  0.145638663942832       0.516627229983193       0.194231660043383     
  -1.43128427744069      -5.549554296083927E-002  2.000188428219039E-002
 -9.606737761709491E-002  6.561170286534604E-002 -2.970443198809723E-004
  0.882613307020086      -0.722151453071470      -4.321261308628970E-002
 -8.619462595962911E-002 -0.173565617335437       -1.26065582138025     
 -0.559500563599254       0.509905269723644       6.110703293487180E-002
 -0.500108646359291      -0.291343314855185       -1.21668425800664     
 -0.384678203531313      -0.879839700446155       1.438524543432713E-002
  8.967346429307861E-002  0.280407647991376       0.213156214976501     
 -0.107791712077448      -0.249455883159257       0.375372767414427     
  0.524758128345167       0.597021635870114       0.137850466380350     
 -0.560202095436818       0.377028319664419        1.35896659170014     
  -2.92950060422385       7.295311306801887E-002 -0.675641915805164     
  0.873504506853912      -0.393660161842178      -0.767349888754739     
  0.601968106247928       0.526088186089287        1.37798209950947     
  0.136388989498155       0.426151697312983       5.999735716384383E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5939943314730       -16.0170818770775       -18.5667650667350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0570866867801        4.79884581802144        23.7725722976212     
**************************************************
     Configuration num.    955
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.357988652195496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06609184043089       0.384480323389307      -0.249410553698637     
  5.265365004852032E-002   8.13738682545375       1.134626955918992E-002
 -3.744084264889774E-002 -4.280199128356588E-002   7.96548335148672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90550487451758        2.78638876289381       0.604066220117969     
   2.94956572481885        2.65888300134406       0.726085585247527     
   6.80294118817866        6.73612753959309       0.630838617211474     
   6.38507730982840        2.31080751027224        4.38967374664524     
   2.83064781174448        6.79450902795795       0.390088085389742     
   2.21016509827548        2.12525185546248        4.65266851233970     
   6.53766901201283        6.46656296923362        4.49297924082932     
   2.40311362404700        6.06108114002777        4.72915333597855     
  0.619339704593923        4.20247466769000        2.75399412321704     
   4.58658761411505        4.59221276179687        2.59186705427730     
  0.592179963158769       0.198815108167788        2.64222158320485     
   4.63151005923422       0.412446780386346        2.61109912644250     
  0.535775989876053        4.16383679708172        6.71399281077823     
   4.73328459608269        4.41278036401865        6.56902951339562     
  0.484112811199297       0.320501303024459        6.78614776452689     
   4.68138635373640       0.522545794607598        6.61251566127559     
  0.996967481367743        3.97767950276598       0.930941789174773     
  0.259038214132730        2.05652066315306        3.02504797404583     
   6.72469708958219        4.95751686302007        2.18715921252523     
   4.24985026710437        5.00799615461335       0.577235498017727     
   4.97470506425659        2.75358260733673        2.12275012471950     
   2.54608719482424        4.03500014146587        3.17766149347729     
   8.03937190740259       0.761270962211203       0.540429308417476     
  0.809348393633205        6.42084092228111        2.29914068645946     
   6.48756286635863        8.26814488317611        2.92630595645125     
   5.12923508186304        8.36798704935728       0.482422970348548     
   4.34036005514084        6.51338290209279        2.93703413491904     
   2.63499235978569       0.873292222872427        2.25210870288767     
  0.299278715826207        4.53623280269233        4.81883802448167     
  0.207095546160318        2.15764921310063        6.34525418379139     
   6.85068497785186        4.87252384181306        7.13012668393296     
   5.24955911216378        4.37711212382550        4.60792438616835     
   5.07747777754379        2.55588384930432        6.90769265722647     
   2.49313820797897        3.92493339589895        6.30309092169917     
  0.958844050811156        8.00870407739676        4.50220322816867     
   1.24577026450834        6.40611533043843        6.71674040265172     
   6.90958738447462        8.14291482363786        6.27390375214552     
   4.29729052259772        1.00224908722310        4.73203025229759     
   4.32546184708656        6.27666498820325        6.01255059203001     
   2.53980794871446       0.652892439820757        7.02749815190783     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.873596787147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.374169947738014       0.360660580173280      -3.875153804599190E-002
 -0.164515498379576      -0.209343023436059      -0.560142390389949     
  0.928437525522444       0.307628125897740       4.258349061423406E-002
  0.716542661980590       0.296965706829984       0.546823403103994     
 -0.613008286663092       5.558198850301702E-002   1.31245633969708     
 -2.480251277392259E-002 -0.371399095205993       0.276127613406149     
 -0.161338910374439      -0.186119234107273       0.321394969324099     
 -9.144468527705665E-002  0.312209035368159       -1.14717069797706     
 -0.340167559813092        1.27481112740049       0.799900680207955     
  0.557355594411514       0.897653382749468       6.807775248881018E-002
  5.442950012158776E-002  -1.10187528221982       6.726790048344003E-002
  -2.11436456458163       3.515581138340217E-002 -0.299764153579934     
   1.59082090955031       0.574849848774642       0.693374643311510     
 -0.451805244461744        1.27241875080106      -0.537093245775070     
   1.93108643089336       -1.58010396831190      -0.870294887583398     
 -0.113373696984953       9.568682299251230E-002 -0.770870752051929     
 -3.315214241764150E-002 -0.735349579483726       -1.60581786213228     
 -0.832167567029187       0.758869337190317       0.256857364157070     
  0.536377008454678      -0.622165557017288       0.519767220596444     
  0.360859840957006       -1.04450527681223      -0.124891516616404     
  9.823732649221673E-002 -0.651485418349680       0.677056465536767     
  1.912508954858614E-002 -0.105169214630415      -0.406007116137469     
  0.665626988655149       0.233202458077431       0.522500456345620     
  0.499406912536350       0.224983448565055      -1.198376555337276E-002
  0.602974014134627       0.569614557049665       9.550096150597863E-002
  -1.20441467833501      -0.116527420103067       0.341510401187124     
 -6.534915665936160E-002 -0.246390914910540      -9.828172592811725E-002
   1.03619040642332      -0.591985032737120       2.498972483224616E-004
 -0.267977093033561      -2.100445015041630E-002  -1.28674313628212     
 -0.595994589777960      -3.980405274624738E-002  0.123855710520517     
 -0.466470197607010      -0.258629287254735      -0.988872568236505     
 -0.122183675966226       -1.06261423661539      -0.309089111868115     
 -5.135432420426665E-002  8.884225207061597E-002  0.109471714870763     
 -0.207869498349806      -0.210655005032060       0.427046108028271     
  0.337741902434235       0.470445397330066       0.327409979832583     
 -0.963599028515209       0.251616211074946        1.20053111339005     
  -2.45233331966228       0.147609212532753      -0.826510776279053     
  0.866649769176438      -0.402901104880644      -0.381182160762206     
  0.613960452618451       0.752688835463838        1.53886525336479     
  0.281599095531139       0.539053637080857      -2.212594195126222E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.4102705778678       -11.1640744032183       -10.5966016579751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1353777329923        3.65765411278844        23.6472538800931     
**************************************************
     Configuration num.    956
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.357988652195496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06262246521983       0.362393688085155      -0.244265891202629     
  5.252218479024758E-002   8.13195326524548       3.198069711642824E-002
 -3.743485839504056E-002 -4.279515014531061E-002   7.96421021041740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91925837713034        2.77159652585690       0.618507304505345     
   2.95811592282666        2.64654390284990       0.724445429203131     
   6.80559325929786        6.70919369891072       0.647995524506635     
   6.38587162886254        2.29845105270755        4.40617496196579     
   2.81626753202911        6.78993319259981       0.416335660866986     
   2.20757522323250        2.12048364126173        4.66288636452596     
   6.54324860434979        6.44046901275065        4.50871476732720     
   2.40967653322753        6.03964658095269        4.72868097113082     
  0.617840443499415        4.16823324629909        2.75382515356922     
   4.60474002560400        4.57508787810916        2.59225379368993     
  0.569637686290003       0.190264091331196        2.64907686261324     
   4.62536515452079       0.394008305601343        2.60014986479809     
  0.515453570762619        4.16321691478392        6.71110160740783     
   4.71316237831634        4.37452276267749        6.58482400359549     
  0.493192502672624       0.316533737191899        6.78249389094525     
   4.67715487064819       0.506160964651235        6.63379763907914     
  0.997730123500063        3.95948095048210       0.976885361021678     
  0.296785512405672        2.10389830826608        3.04352761879984     
   6.77280469842754        4.89959874417515        2.23003512455403     
   4.23763521258504        4.98290504561207       0.623536947017366     
   5.00969003363695        2.79157810312748        2.11709404990610     
   2.50773196268448        4.03299564180226        3.16355982920580     
   8.04950705434972       0.793562360984426       0.587368756872899     
  0.817214256595890        6.43687843352032        2.32443343526429     
   6.47779592836152        8.27150499472063        2.97135164356380     
   5.07752252290446        8.32603025014766       0.496117180966830     
   4.37249370621656        6.51939472544629        2.98913395323619     
   2.64693114659747       0.824464831240671        2.21847159401365     
  0.321314112302940        4.52936522868809        4.81111476419794     
  0.194710180109631        2.19490690351110        6.36177938736725     
   6.82715632845123        4.87594653568159        7.09466501768687     
   5.20771550604822        4.33894124552121        4.63771476251750     
   5.10569398727815        2.54033853661647        6.94526691959663     
   2.50038016684623        3.90329778979742        6.33347012264880     
  0.994175264830956        8.03997413942385        4.51968848684696     
   1.27317541685069        6.43825276527547        6.75319016888317     
   6.84053179275546        8.10088779311535        6.34770939413571     
   4.32074182587090        1.00250085092686        4.71733054974114     
   4.32666531541535        6.21394785107687        6.03388459577254     
   2.53960735173156       0.658111316445326        7.02907887395053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.014100648448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.383304741639075       0.553108820916063      -4.757007835728443E-002
 -0.268065437086370      -0.162437063180456      -0.379092904320831     
  0.792651612729083       0.311982117311086       0.108905694578918     
  0.614054773991223       0.360174360737982       0.477528585178622     
 -0.317304137680749       5.058689160279525E-003   1.56674968866837     
  0.144293757288051      -0.327637366875466       0.154662716641228     
 -0.389420475680923      -0.280309612299642       0.437421688861040     
  1.396335942372420E-002  0.359899243129223       -1.05918564253870     
 -0.247821778407785        1.51011730216419        1.45459968568726     
  0.382782958933671        1.27495163197965       0.337866748990662     
  0.364447213939933      -0.368703391950155       0.338924480870677     
  -2.11492301060073       6.762186725198555E-002 -9.291419531955043E-002
   1.83498091289015       0.531197730790654       0.667836950289915     
 -0.398850108289849        1.41178896300937      -0.500199306207100     
   1.29414075240062       -1.35870193079775      -0.810457860184984     
 -5.955952015185671E-002  0.207884592576444       -1.35057675772301     
 -5.024528280819316E-002 -0.633881973939030       -2.50936446706715     
 -0.917594043926742      -1.457097656153599E-002  0.250744257502989     
  4.689049856733106E-002 -0.178510383274237       0.192190907090714     
  0.408243159254419      -0.881960108954837      -0.202880743083919     
 -0.124746528293539       -1.25093878548557       0.639803527638739     
  0.556679655065944      -0.164854047555792      -0.176979726306558     
  0.529477731494574      -0.238325692112501      -2.677894765435996E-002
  0.336787074549700       2.194481348540672E-002 -0.120632265462419     
  0.846813216276696       0.516643913023799      -4.568637080412529E-002
 -0.855699851311766      -0.285656537952223       0.786839159417621     
 -5.651724458402017E-002 -0.563240129662952      -0.197906985089337     
   1.00844226421369      -0.448854408319540       6.707837429698069E-002
 -0.336759026836603       0.166984367454637      -0.961154070353423     
 -0.506792269600523      -0.650069167926238       0.187853033161945     
 -0.319960842870527      -0.131598359040975      -0.692167862136003     
  3.896314484410292E-002  -1.03936786031482      -0.657278590044310     
 -0.253431932837425      -1.574586895511134E-002 -2.734688393511356E-003
 -0.306576938530650      -0.103598192624205       0.403288365615054     
  0.192337843091231       0.261192009221953       0.520433275553007     
  -1.34057801327353       7.896403986400183E-002  0.819873272018614     
  -1.58040638508835       0.290658620806033      -0.846118292216754     
  0.670968029835299      -0.381738126669071      -0.106195542744913     
  0.399440244890899       0.940179365611417        1.48399759665826     
  0.354307617799862       0.578621492572394      -0.122392186118343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.3354468088201       -6.41695472484389       -3.95775333733831     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.80280572083679        2.01704919134897        23.5625401295830     
**************************************************
     Configuration num.    957
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.357988652195496E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06012581505705       0.340438530140435      -0.238357562843187     
  5.238760098509230E-002   8.12703986426267       5.400566201254257E-002
 -3.742907183402155E-002 -4.278853500748776E-002   7.96297912820186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.93335095705020        2.75847934964018       0.635541617902528     
   2.96693343602926        2.63457183698490       0.722886860510239     
   6.81023364006498        6.68337441261438       0.667214631072196     
   6.38724220444474        2.28735867825312        4.42463828267310     
   2.80202180162397        6.78312365530115       0.446650040343573     
   2.20455131560139        2.11511845962690        4.67410275791521     
   6.54831878253567        6.41325554428200        4.52688269413735     
   2.41573236737104        6.01905159098550        4.72766725933428     
  0.617466445291136        4.14049753655544        2.76012403647203     
   4.62417845990535        4.56493302252738        2.59336621107069     
  0.548008856482611       0.181647110816216        2.65973901813979     
   4.61026945690934       0.373981155331660        2.58697573837597     
  0.502215470456162        4.16480431857249        6.71051729734606     
   4.69356929097139        4.34038290283828        6.60063639867011     
  0.507322835392467       0.307381670615597        6.77248747499402     
   4.67319984189733       0.492551504058113        6.64882221616604     
  0.996726530688102        3.92806372785008       0.989198452951886     
  0.321692275230679        2.15157352599061        3.06689678844218     
   6.82353891650853        4.83428167746834        2.28215850336762     
   4.23071582761200        4.94548748418476       0.664017403080025     
   5.04415784766208        2.80862162746159        2.12079446266731     
   2.47839788210604        4.02730420954553        3.14965155664490     
  8.636674258999671E-003  0.483843438773044       0.873732730271383     
  0.827107831930322        6.45330578068763        2.35157820946413     
   6.48024170915778        8.28677582769255        3.02239124809133     
   5.01519136620131        8.28091967763486       0.530864456449589     
   4.40415865350787        6.51405811518111        3.03471955980882     
   2.67730072317602       0.768382035816737        2.18677226894849     
  0.343124018268163        4.52651316890929        4.78568108384962     
  0.173718617355520        2.22580405952675        6.38450583930032     
   6.80060719695820        4.87752081086450        7.05207768702985     
   5.16354664395627        4.28331099727801        4.65452695319986     
   5.13414005757201        2.52185308152806        6.98648219445634     
   2.50627142415411        3.88083988564339        6.37242033761351     
   1.03355817362681        8.07195214455101        4.54918197898757     
   1.27865300289812        6.46757973525781        6.80046222239870     
   6.75763583177036        8.06560042523255        6.40948941277330     
   4.35418183234657       0.993628163505600        4.69841401087432     
   4.33345252100352        6.16317948124198        6.07824050514773     
   2.54331006400345       0.669042044492294        7.03152755013139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.148234907130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.479834796155247       0.669155155699363      -0.159162123417886     
 -0.247923376031780      -0.201002291682551      -0.254505030009522     
  0.542293752625130       0.376472710173435       1.477857617036935E-002
  0.451223121478529       0.324999448985569       0.434307288663241     
  6.451314110410414E-002 -2.087474044348915E-002   1.72517397740922     
  0.433802409946259      -0.282952176693128       0.149040657504021     
 -0.647977653834757      -0.261643104622269       0.584939463460164     
  0.206171913386973       0.424355937297852      -0.784058986123100     
  6.001321334888102E-002   1.64532981421493        1.54105457536123     
  0.251075890633492        1.23148017983231       0.585243021469770     
  0.616191267638573       0.280863387980798       0.662198535645611     
  -1.62672483898093       0.190190919744319       0.162128702667101     
   1.88594291762473       0.464473025957058       0.640866015173789     
 -0.243833920415893        1.37048826435104      -0.428347316344229     
  0.645671603879721       -1.04269386690073      -0.644383498299412     
 -1.422040574416112E-002  0.189798447218722       -1.59453200174155     
 -0.184409481363795      -0.385664154576266       -2.58187755018721     
 -0.826867543502678      -0.595467484937148       0.206689503579913     
 -0.575336284482826       0.318840784900459      -0.181375085038644     
  0.413642577417743      -0.612932166308586      -0.211311431496910     
 -0.353249646159334       -1.55523498532262       0.597476648610656     
  0.982390476600074      -0.160199952382739       6.662046868141407E-003
  0.411017548888693      -0.715224403060414      -0.611457838428347     
  0.198833410804515      -0.428039724239292      -0.204927783333708     
  0.744837870780345       0.333578573507166      -0.209541480345336     
 -0.425410821113848      -0.482739014771227        1.05802381550846     
 -6.861878425433759E-002 -0.827934802748697      -0.241664822137485     
  0.808607592151937      -0.288297017512042       0.185011359925392     
 -0.301564035420427       0.332930774752987      -0.558256898302330     
 -0.334925949586388       -1.05632358309603       0.138196931345065     
 -0.116612346841669       2.955248682475110E-002 -0.379617051726874     
  8.907052947036477E-002 -0.768363620900095      -0.880605806364674     
 -0.494586380167616       2.840327466719255E-002 -0.150038931748200     
 -0.376707865148101       2.097524822738937E-002  0.265427875381589     
  5.395968477895634E-002  4.440514440690832E-002  0.593631944025460     
  -1.58113321482415      -0.200741847279190       0.326981459596632     
 -0.714965064366899       0.342753182548203      -0.797160406344648     
  0.286801335685245      -0.310144346994302       3.327381191018027E-002
  5.464583818703797E-002   1.02086148850743        1.19291146149223     
  0.413797701705311       0.536326355954575      -0.237682064745577     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.22077772431488       -1.50709194481377       -1.32898527121458     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.98457462062689      -0.130088516584134        23.7567297073862     
**************************************************
     Configuration num.    958
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.356497363657830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05896509947621       0.319038444770150      -0.230283366146891     
  5.226186227291318E-002   8.12382315582835       7.649027753523222E-002
 -3.742590948352988E-002 -4.278491984050186E-002   7.96230634285780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.94657893074578        2.74817821275162       0.654824005018452     
   2.97527156164352        2.62216914614223       0.721630417153236     
   6.81677508336593        6.65849774323334       0.689526395175763     
   6.38919501222917        2.27862201463320        4.44687381137920     
   2.78880234979082        6.77679733676564       0.482345096561250     
   2.20374539191926        2.11029015340104        4.68709911605283     
   6.55289538063301        6.38727121459734        4.54843154002444     
   2.42339478519551        6.00060892452189        4.72575707698707     
  0.620906609783487        4.11863027662702        2.77382687391191     
   4.64440680549103        4.56193068729807        2.59882646509630     
  0.531834162976287       0.171319169971562        2.67468263669234     
   4.58613245182098       0.353018831095909        2.57619754584556     
  0.497761272701425        4.17003338544082        6.71245207178850     
   4.67309338895281        4.31314380935953        6.61493738691572     
  0.523513967347238       0.295068269966640        6.76011268566437     
   4.66849028927069       0.479595702038624        6.65770689492067     
  0.996870241055727        3.88970307706752       0.965473879475799     
  0.338980237728839        2.18629354117810        3.09237921886860     
   6.86721694488319        4.77480196742532        2.33213438684988     
   4.23187293589872        4.90307186611503       0.703146681985603     
   5.07563211370905        2.80041914330756        2.13248923945295     
   2.46246179140426        4.02214906774502        3.14051130952439     
  3.815380326795680E-002  0.524816505792211       0.905282243249711     
  0.841726483361700        6.46644449135735        2.37884891492095     
   6.49559023692501        8.30885126418839        3.07362593049957     
   4.95030281139913        8.23401753229674       0.584928156779185     
   4.43370961844352        6.49577795025111        3.06790100396659     
   2.72031985417909       0.707577202649739        2.16201556617873     
  0.360961206141762        4.52728316469710        4.74947335694028     
  0.145615234064281        2.24016555404400        6.41150847585626     
   6.77403008104181        4.87921808078501        7.00897523291984     
   5.12099395600390        4.21974705034151        4.66198016195342     
   5.15743753903154        2.50168855843663        7.02990488934646     
   2.50787225155922        3.86074373802630        6.41850381821562     
   1.07290886122125        8.10498966769459        4.59256249691741     
   1.25676578895812        6.48877649189243        6.85593114094316     
   6.67085210858480        8.03888746669308        6.45929793058236     
   4.39329770214799       0.978345788551009        4.68020744855052     
   4.34413528905438        6.13050016785461        6.14086647735796     
   2.55373194471385       0.683877344912335        7.03267677302641     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.284091985988     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.592088406633241       0.663376018393164      -0.298780231035989     
 -0.148293585945680      -0.231505635046647      -0.154874846093749     
  0.278657786297039       0.460895978953915      -0.185487440743431     
  0.330917688668520       0.208827667488987       0.353333734854223     
  0.382617993022170      -0.114710955527711        1.72744207308828     
  0.735986324770374      -0.202102226603489       0.226046978831215     
 -0.862717040619510      -0.153214873898034       0.708342804210003     
  0.371226464266369       0.492219598977726      -0.432053444644170     
  0.479118875262813        1.64078723299750       0.986765999426525     
  0.190927817085458       0.682248515744744       0.717077495045459     
  0.701714904682729       0.782926504091975       0.883863495051357     
 -0.640724576774942       0.357824620489178       0.446270060390947     
   1.73323754204262       0.318571006693698       0.679050708183691     
  5.647095596223914E-003   1.20091842496734      -0.289580101470344     
  0.118251452794357      -0.640634510836508      -0.464702273422248     
 -3.565014361001836E-002  8.759097123791347E-002  -1.42190864575234     
 -0.413295527598226      -5.112722264396528E-002  -1.81616883267233     
 -0.646230297941734      -0.933568733261501       0.135145931139550     
  -1.14954689267405       0.722153081430206      -0.485627543799813     
  0.347851201386447      -0.292687049629412      -0.291983668726159     
 -0.592329376413726       -1.44807083659338       0.606876934952916     
   1.23168268604644      -0.136465725594137       0.119834065609139     
  0.346695819649158       -1.07167657901908      -0.975015907244678     
  0.124520483136268      -0.846645664127782      -0.240920486372945     
  0.445403413303137       4.541964704421482E-002 -0.361932931933671     
  8.237356290849445E-003 -0.596217978905504       0.885878971521206     
 -0.101147645232919      -0.951476632152786      -0.181236635504154     
  0.309348080588281      -0.123781431397334       0.325164469299911     
 -0.184578196721419       0.453855549250872      -0.115152313371314     
 -0.112179805544194       -1.16007019211064       8.265943701658578E-003
  0.105159335527474       0.154894374090381      -0.123611008223597     
  1.651281301365658E-002 -0.327366822888430      -0.893879873031790     
 -0.749063756199401       0.162427659759856      -0.324934169261572     
 -0.359374962904396       0.133079544949683       1.446759596115224E-002
 -5.787501451404607E-002 -0.216062225660173       0.496071606987771     
  -1.59808713518829      -0.510418221474873      -0.117382831633736     
 -2.575287968050893E-002  0.288834173405666      -0.703745159316621     
 -0.189708627488932      -0.278722752994299       0.138515166320292     
 -0.320702408088112       0.998541687179443       0.750840616477956     
  0.511136042717332       0.415777491880206      -0.337112902329866     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.75008522389891        1.38191367566800       -5.78122151503556     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.17637687412230       -2.76439079506571        23.5059074458790     
**************************************************
     Configuration num.    959
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.356497363657830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05101962471038       2.197066611143526E-002  0.105137438255435     
  5.009063011769752E-002   8.03385507228447       0.416962487033272     
 -3.712991891346056E-002 -4.244654642550616E-002   7.89933479120638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.92627708724151        2.49070837063804       0.977269848504501     
   3.00553433592775        2.37665863198283       0.821740243003588     
   6.89378348817143        6.41236480389981        1.05274083489505     
   6.42194309643522        2.14229848979177        4.93906325561691     
   2.67687145001926        6.52263649101468        1.23991215578103     
   2.41764656214866        2.03471809869220        4.95637321890118     
   6.51749791956417        6.03297395603127        5.08338257060938     
   2.69613770917734        5.94449453456755        4.76585803699855     
  0.679531542888117        4.30259822516963        2.88242995026981     
   4.71217493754593        4.03591875249243        2.94555404808770     
  0.669318465851668       9.547782922044240E-002   2.84504492840749     
   4.67565772974342       0.163436734716694        2.86875447930060     
  0.646782839778232        4.32132434785965        6.85333300579886     
   4.55274012498236        4.39420358534918        6.95987568510452     
  0.475642582043034       2.902871568814903E-002   6.65315784807816     
   4.55082442751848       9.098079407723415E-002   6.64747380832756     
  0.973181018587225        3.88939368085695       0.921973066743132     
  0.191428263102931        2.31056675273020        3.16133585079495     
   6.77028025681119        4.42738787252549        2.79571277382948     
   4.47533938698612        4.54660934407388        1.02463564761125     
   4.96107352276695        2.10172631746647        2.46263509681477     
   2.66776963259544        3.83780563975284        3.08289154684576     
  0.191871239230807       0.409589450777480       0.731913237283665     
   1.00941062753774        6.20546037023280        2.77737497716896     
   6.87792020729704        7.80812846729219        3.53035313817894     
   4.83919522192727        7.90537127768977        1.16635083488466     
   4.52100019206714        6.24086195625829        3.41956698432442     
   2.57264858675461       0.443662945853417        2.55579780056055     
  0.490214731870398        4.59110438158985        4.76458614516350     
  0.360692683222407        2.18270035238859        6.27219236088862     
   6.54468615950874        4.38908154799198        7.23890439010871     
   4.97360486335306        4.00726076849734        4.95419258353549     
   4.92218007976846        2.31015829255065        7.16382570593008     
   2.61796393975009        3.83500749438555        6.54953044967137     
  0.867109991022959        7.61016128387988        5.27310546574018     
  0.893022047359502        6.19589184953000        7.65611422467872     
   6.40507014895472        7.85024961570665        6.54669321494961     
   4.25561089824477       0.563174974741370        4.80819945744542     
   3.90044660535791        6.19215152186235        6.77803697789118     
   2.63687884384178       0.542607904621764        7.11878218867981     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.328555127911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.230168660733804      -0.364075146847662      -4.420390037043095E-002
 -0.378148519951419      -0.360391258175773       0.201909779409780     
  -1.22707858335139      -0.326661071782336        1.70851579173131     
  0.978806000137048      -0.297542216674168       7.165822234166480E-002
   2.01053320527366       6.038271355021346E-003  -1.37291618948441     
 -0.865548830773449       0.453591115782197      -0.371444366138550     
  0.773963179145049      -0.131938968167714       -1.25579108839291     
  -1.11491424455913      -0.178529034705139        1.29806870343371     
 -0.184296087508023       -2.32056062310696       0.165383092418282     
  6.168125156434367E-002   1.52382721228753      -0.139209936870125     
  -1.15820011458848        1.41121409961191      -0.104881220587930     
  0.381287750154771       0.273358375794974       -1.34632809056764     
  0.108952661805081       -1.16151934969805      -0.344242749190181     
  0.100691821666656       -2.35370549346708       0.416620131436529     
   1.00936585507572        1.52562716791038       0.534012945158067     
  -1.29154124872264       0.937039998786789        1.40984451281020     
 -0.498170928973582      -0.298440361686695        1.08386419580571     
  0.540075506865092      -0.532874545042976      -2.604728040627476E-002
 -0.395334071360776       0.653427158629760      -0.697325238303394     
 -0.635414979353999       0.200598098786157      -0.425809418027334     
  0.278682560451260      -0.408808903070504       0.551412375164874     
  6.737133603414816E-002  0.398586973751423       0.620787705325333     
 -0.320787542045283      -2.155926298141427E-002 -0.734952183386526     
 -0.274457501929020      -0.587761596649362      -0.262328633420971     
 -0.718708951464012       0.230758198102489      -0.218422329364053     
  0.741213251334947      -0.526024361659552      -0.191378311417714     
  0.127004565245496       0.318825481886664      -6.133614434557983E-002
 -0.437899041534210      -0.228748222302173       7.182279540280539E-002
 -9.752181588119931E-002  0.305503740261709       0.488883639189793     
 -0.693763973997855       -1.22310949425365       0.409907059975687     
   1.40517596611557        1.47532471004762      -0.218684617190183     
 -0.330886942005451       0.306443407889175       0.314310931902511     
  3.489404296631270E-002  0.262233127569291      -9.864714900896689E-002
  0.112598044595375       0.207473454146542      -4.586654379045326E-002
  0.798470046849874       0.368096119360060      -0.682544622884934     
  -1.13400249163260       0.735491312915616       -1.06552927419787     
  0.853234446607026      -0.159870309780992        1.39974683323505     
  0.191568722712071       0.137174854542510      -0.403366044807930     
   1.15626951074211      -0.254013765949627      -0.221865647048848     
  0.265608736948330       1.891833000057419E-002 -0.413573657090977     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.1818399398891       -17.1119441664529       -3.55896008118300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.45985104641506       -24.6070477899566       -2.10633095512525     
**************************************************
     Configuration num.    960
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.356497363657830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04820559698875       1.649294349358999E-002  0.124705634062813     
  4.994600459248390E-002   8.01993337371242       0.428633793698076     
 -3.710980959765014E-002 -4.242355765990226E-002   7.89505656431218     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.91240545753233        2.47346758873167       0.986057013946428     
   2.99564914039833        2.36519979364236       0.828351725279603     
   6.88723403881180        6.40467312535618        1.07097678996110     
   6.42575565947760        2.13605401556243        4.96473798798988     
   2.67993628066935        6.50028176997910        1.27385808239137     
   2.42692843039902        2.03096484865604        4.96239830952622     
   6.51447095442589        6.02019781257880        5.10505542176439     
   2.70695392539974        5.95403724923265        4.77253913652815     
  0.653720161651228        4.28261604020464        2.88812500897676     
   4.69287624545628        4.03182788157763        2.96389690767689     
  0.675568037362453       0.107571077894844        2.84099051564689     
   4.67461676443212       0.138740073225748        2.87045045772000     
  0.648396572013457        4.30296060212315        6.85856181329057     
   4.55832436596816        4.37920440531979        6.98753715286777     
  0.475695506349756       3.922404391484208E-002   6.64033574324202     
   4.52904701060213       7.549016588697902E-002   6.66439494345093     
   1.00966316514763        3.88637544227987       0.885146938279700     
  0.209924857490980        2.29321789168124        3.13239950275677     
   6.69917264469826        4.43837964678873        2.80858221929130     
   4.46437824382580        4.53887471622365        1.04478681743828     
   4.98898717657943        2.06555543461523        2.48178484085501     
   2.70531123290934        3.84324312853035        3.11134079316741     
  0.128561682338436       0.429096796859304       0.756056523066669     
   1.01695192247549        6.19605214032658        2.73425984785898     
   6.89587729746743        7.78105067036415        3.54294931138753     
   4.85035771939238        7.94958038003538        1.15257299604405     
   4.55206587746441        6.25042310513409        3.39589086860672     
   2.58819995634121       0.446585889302988        2.57725008502449     
  0.462990247779968        4.60723010810472        4.74905998433247     
  0.397590964537010        2.17133158108218        6.30338106770343     
   6.56489581634566        4.40706772451180        7.30331829676629     
   4.98987810364844        4.02939425954780        4.94542420785116     
   4.93433257609805        2.28873703440812        7.16760957593068     
   2.63582292006044        3.84056144945399        6.59072529008153     
  0.846560636698837        7.59345619861030        5.26446697126858     
  0.920908430036104        6.19792309829541        7.66998193340642     
   6.41661906024256        7.81804702669143        6.56596426234965     
   4.28237531626638       0.562778085125199        4.82148288156283     
   3.97307598148010        6.18678370582125        6.80941345148498     
   2.63983039653319       0.491563019111099        7.12874122215882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.360868464777     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292834685803969      -0.289501097976339       9.455554234850090E-002
 -0.255584605982912      -0.370478215500590       0.254150050825840     
  -1.17410181237942      -0.305088289747589        1.72194187897862     
  0.880684246427738      -0.372207869988057      -9.513152218184411E-002
   2.16259034738562      -0.112723513099124       -1.73975854640775     
 -0.719954978110927       0.472424474411740      -0.404606226793522     
  0.782381621521553      -3.278357163359445E-002  -1.23646772970503     
  -1.08731385112249      -0.262439217891578        1.38226325634483     
  3.408027435354241E-002  -1.80073279303954      -0.284975408465733     
  0.438419600631019        1.41536956625387      -0.380441067844203     
  -1.31617921810857        1.24826984750884      -0.205935462313489     
  0.681165261363655       0.899132925768604       -1.40575999796174     
  0.229540711056302      -0.876265321130084      -0.333558271689871     
  0.253987922389038       -2.21265281405429       0.227488648502198     
  0.950418990043242        1.30399215378434       0.798844953482088     
 -0.561031419400893        1.06852037603035        1.19140579440927     
 -0.614980296331897      -0.422097765303147        1.32133752525620     
  0.437887390382604      -0.389318643145702       0.227445914080021     
 -0.590343350581826       0.285949466192661      -0.690633223335524     
 -0.682612580261692       1.836256940356593E-002  5.450501407718657E-002
  6.891145355143653E-002 -0.209779088205796       0.642332747749616     
  0.475817348501180       0.223125880037099       0.679097561067836     
  0.116654387405686      -0.131463262260688       -1.08421966292134     
 -0.473748354142771      -0.586287247160325       0.260097343667827     
 -0.886084612490382       0.228258869183625      -0.114563779388581     
  0.672460250626868      -0.764151467902860       0.249780735990688     
 -0.323337032226861       0.195038773868568       0.205735170706343     
 -0.518382307262303      -0.254027772263200       7.970012366406026E-002
  0.112975326537083       0.135766080288159        1.13089218041431     
 -0.802962038370130       -1.16564367205572       0.114740547188760     
   1.34511191072777        1.19941377022303      -0.493601245636503     
 -0.425810677340669       3.945229533556498E-002  0.361092084598110     
 -2.855392139978558E-002  0.434423135352201      -0.219175760056893     
 -0.112113638324190       0.149146389455003      -0.417576163375854     
   1.03358995561871       0.355078560906338      -0.594598728982239     
  -1.27005804615681       0.746138765021672       -1.24748951124677     
  0.596775600326242       9.582437254500566E-002   1.53153580324886     
 -2.807477517748635E-002  0.101544503588225      -0.533489607034428     
  0.792452736630822      -0.378850747139177      -0.575104200309096     
  7.982331902750622E-002  0.316518634767505      -0.460709774894341     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.24155951114178       -11.5426038876347       -2.30124314628784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.03846314148702       -24.6665648191250       -4.14848691290115     
**************************************************
     Configuration num.    961
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.356497363657830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05736914455399      -3.594716039920235E-002  0.190168453621191     
  5.191475929744015E-002   7.98108748903900      -4.726896016870583E-002
 -3.774254533062298E-002 -4.314689472697468E-002   8.02967014640330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72595300601458        2.35579783082670       0.828845383052081     
   2.52068735852666        2.19717360617067       0.781649388710665     
   6.82286607108166        6.17789450251393       0.904800226381752     
   6.81549495209628        1.93495719136150        4.84020565254167     
   2.69834027095183        6.19834701813737       0.573916465893141     
   2.57594848740251        2.31217512548924        4.60984904906043     
   6.66916222082387        6.17593441518744        4.85316713697311     
   2.53955360104686        6.21276177648995        4.99576044156916     
  0.714695311908701        4.36444087528078        2.72455844686045     
   4.65603735242335        4.27939497592065        2.75719386099810     
  0.612805491410811       0.225741241578489        2.79428488505334     
   4.58482839029602       9.295082173866548E-002   2.86896608066764     
  0.677556953837630        4.22452287649603        6.70896028537935     
   4.58743884510502        4.23548820345256        6.73782737967707     
  0.575712336293776       0.172964204916407        6.79971434830372     
   4.66130600185258       0.241998620940734        6.85098863155724     
   1.22511747513041        4.07337707525352       0.541992063216065     
  0.872231107245272        2.35456864421038        3.01270206222483     
   6.80267180596727        4.14274589736544        2.46388869942016     
   4.44076746470841        4.60713301948452       0.760051688626824     
   4.55058745542017        2.22997585722896        2.30976825327651     
   2.78099512002998        4.33542776381308        3.07013149943849     
  0.345041025001107       0.614634963831656       0.825410494360316     
  0.713280339167500        6.29659246117286        2.24929614054177     
   6.70649346323432       0.270788154084669        3.16005689416544     
   4.93648086921298        7.93862283047425       0.882523822689817     
   4.81218256704527        6.10080314108908        3.53583864172996     
   2.50076083674877       0.179693162211426        2.52270463924298     
  0.572146367302994        4.62895672868656        4.71185984091770     
  0.265706412099760        2.21768485878436        6.40020684309312     
   6.84745709943309        4.66975492063455        7.16983558328923     
   5.04309771609788        3.89656290754419        4.83423843974275     
   5.20957777403575        2.18571559661865        7.10112907413018     
   2.56774516297605        3.98319138921784        6.36256877061366     
  0.839872279214564       1.054217978587116E-002   4.73233816388061     
   1.03708982417058        6.21337928936934        7.04128735424809     
   6.67749170513069        7.91691482686092        6.43795968149514     
   4.49432791635844       0.733893661806647        4.69953909483932     
   4.32814257268888        6.20214643044694        6.47998808241039     
   2.69006808306400       0.483665126613027        7.16599425847375     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.686723214727     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.810237305480436      -0.560855660004022       0.149015620588824     
   1.36928096967953      -0.635722010118897       0.712628348731685     
 -0.465461120362641       0.759504043761544      -0.146181875231609     
  -1.71839376409354        1.15820078909344       0.401594484737158     
  0.756596275216555       0.829675603805960        1.76924815993647     
   1.04343446740902      -0.306471410151900       0.224046002889930     
 -6.982907700171184E-002 -0.786810966629108       0.576822201718431     
  0.523806971034228      -0.268638092083612       -1.88194380114077     
  0.567741072853617      -0.605999955551256      -0.493471332777527     
  0.661626961423454       -1.22629145449350       0.756656293931528     
  0.491903249783245       0.277135642174241       -1.21882554223275     
  0.244034531399469        1.58454817438939      -0.357357938449946     
 -0.394559816236596      -4.888294498859881E-002 -0.787384966886688     
   1.61623303508000       -1.03875962847553       0.197154809073465     
  0.159943508868406        1.17138885541982       1.262144727584766E-002
  0.119043073751105       0.238333542753935       4.477930130623060E-002
 -0.985792005028863      -8.335307876184488E-002  0.786778611388653     
 -0.723215029364419      -0.223205983584904      -0.242672452266171     
 -0.720390136528422       0.583533049811491      -0.194553749654164     
  0.181306757218415       8.358555666332383E-002 -0.755309514494168     
 -0.121811575614081       0.506726250952120       0.218849037263855     
 -0.597093430772613       0.160838069972922       0.108046786642601     
 -0.164699464543438       0.164768430057246      -0.217388016228735     
 -0.697035083811389      -0.837319491866435       0.288540496470793     
  0.438211821237232      -0.557875067103915       0.118948446449378     
  0.499211504640570       -1.37063933398901       0.385778677739666     
 -0.457623701692459        1.22218392143972       -1.56224353500481     
  0.858752450359565       2.612877187721552E-003 -1.523126285984488E-002
 -0.619764650259494       0.386623241485116       0.746256285411649     
  0.674095299374904       4.845542357118456E-002  0.652503170826248     
  6.350922127098457E-002 -0.448004566801779       3.769634992077864E-002
  0.218535794620152      -0.460925166932835       0.497993501439365     
 -0.846647607606880       0.827367570001805      -0.182111114982927     
  0.245994946609901      -0.191642360391913       2.481975680120367E-002
  7.835978179859134E-002 -0.110065276103729      -0.207703257625288     
 -0.595209284082240       0.557890863796258      -0.683193994722335     
 -0.393669908188186      -0.341831055010521       0.466677094831895     
 -0.652863599208702      -0.368023391909052       0.116440165071017     
  0.181672074373808       5.246331383189925E-002  0.321137663837496     
 -1.444598372576360E-003 -0.190313232813834      -0.659964757763185     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.3930291001592       -27.6914936933944       -17.1057111545296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.44908231632928        15.1559281984583        8.60709203800365     
**************************************************
     Configuration num.    962
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.356497363657830E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06114200034845      -4.473358128470998E-002  0.186299937528111     
  5.200828070919666E-002   7.98011609079973      -6.866248840055453E-002
 -3.778624827934923E-002 -4.319685549434164E-002   8.03896788346939     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73165668611178        2.35042798918286       0.823007655820818     
   2.51506083725016        2.19659090616148       0.775828754521844     
   6.83333988834661        6.15714271659227       0.892615784254263     
   6.82513915300684        1.94130416365362        4.82782623262706     
   2.68564295145843        6.18669853676229       0.552288692055772     
   2.58183705208811        2.32445888072629        4.60058133913887     
   6.67190829471926        6.17267312848771        4.83843943910230     
   2.54021562737291        6.19988934214175        4.98794914314247     
  0.734556594129845        4.35602623992632        2.69262138695863     
   4.65570561306833        4.25954527590662        2.75748253180798     
  0.605954494701218       0.233933714969844        2.78136321637196     
   4.60464740430120       0.110547750611692        2.86446150065473     
  0.676321020895347        4.23287398188927        6.70330415504281     
   4.60913881927313        4.22004655770533        6.72346319922500     
  0.531564306010672       0.190314349508300        6.81897698200127     
   4.65713363924561       0.264668382585811        6.86653307582974     
   1.22982518650966        4.09136806323152       0.500827646220842     
  0.853178427963363        2.35786785282551        2.98523531805222     
   6.79314266939715        4.12789419677380        2.46592440660360     
   4.47056583440880        4.58522955872308       0.755842675815640     
   4.58971349065321        2.26784881016837        2.30374300639148     
   2.76852135302965        4.35631624657415        3.06973820326270     
  0.352054082142691       0.643032416400586       0.846076840727012     
  0.645678160181933        6.29192821227169        2.23405422595329     
   6.72317737439159       0.224494270319746        3.15026236812889     
   4.95003351075842        7.86909346370454       0.846261117414413     
   4.85089225691167        6.09059546876834        3.54045542373824     
   2.52256038618189       0.113721215673673        2.52631694806378     
  0.542379800512477        4.67082918449550        4.73359353908036     
  0.241951001500661        2.21741531126645        6.39066617217444     
   6.84490042521528        4.66617621634834        7.15118305995074     
   5.00304436496959        3.88627602279838        4.82019224583792     
   5.19973271607148        2.18671585126548        7.14406386780886     
   2.62833896620808        3.99131350973502        6.34750910249191     
  0.825711645049188       1.624625291191787E-002   4.69621959398286     
  0.999636605624098        6.26133496460859        7.02838173764621     
   6.64163773778507        7.90282541342467        6.44351904859788     
   4.50515124367285       0.686151038299406        4.67065050084208     
   4.37030888217905        6.20542681054263        6.46379013780231     
   2.72263205736034       0.473314529130916        7.20289519609483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.799855385667     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.816886309448861      -0.362554630765664       0.249834599251436     
   1.42426149605485      -0.606707986192580       0.622671656398148     
 -0.821384129236618       0.787089762757947      -0.211846210575401     
  -1.72675917758771       0.938219987852426       0.263175248868912     
   1.02275881804273       0.889316066425941        1.65796064049883     
   1.00664242769564      -0.367021151223474       0.213696078747945     
  7.159052492275057E-002 -0.653669824648228       0.707896604459656     
  0.667572368661449      -2.146830653840270E-002  -1.79058557491202     
  6.231516165990377E-003 -0.334740404838318      -0.130898010462435     
  0.955214308936614      -0.764467744437372       0.693527684302231     
  0.725273304609802      -5.344662937895842E-002  -1.08516900058105     
  0.209682567612379       0.917262413388679      -0.730165311492534     
 -0.325165354070944       0.117694617005860       -1.10222024753212     
   1.64756112106763      -0.674675252511718       0.456475481835282     
  0.360248559810706        1.08221765217153      -0.232316339207897     
  0.329364253900449      -0.285623943830859       5.830587955856904E-002
 -0.861454596511836      -0.237819111672059       0.924127655746402     
 -0.378166105722850      -0.370273115245518      -2.258301947119982E-002
 -0.320012792077302       0.467452039179959      -0.157962782952321     
 -6.434276677740292E-002  0.240435771475098      -0.797664918648245     
 -0.372775847874999       0.272621669694691       0.236834459945226     
 -0.744211983507739       2.057814238767602E-002  6.914935326575496E-002
 -3.757962161865192E-002  0.163702347804517      -0.317258015035804     
 -0.247446977006873      -0.643139064892466       0.237953282569497     
  0.150699269475558      -0.123883765332253       0.177418748983157     
  0.409028842211762      -0.953185920960142       0.777809511495303     
 -0.836812804603917       0.817422225122121       -1.91340254241163     
  0.697355184326061       0.253488012503414      -0.104896979209434     
 -0.278906851024142       3.069283670874065E-003  0.532427967540844     
  0.791337879863356      -8.259785346024114E-003  0.670359225167601     
  5.086937044500759E-002 -0.631889281738050       3.398342933466802E-002
  0.332588127147916      -0.740375564080457       0.502941255990395     
 -0.887345086689186       0.732382871779051      -0.491330294109543     
 -0.568728924707793      -0.195982952923130       4.389289519772109E-002
  9.215294126609538E-002 -9.702868673772852E-003  9.514657236429092E-002
 -0.314570131902386       0.240218938531677      -0.506243587030924     
 -0.149670325953283      -3.719631101630692E-002  0.345152335338702     
 -0.731506413250693       0.141604029197391       0.470127647760286     
 -0.154375450984384       1.085299700685056E-003  0.269727664348558     
 -0.300234861801126      -1.258954845902505E-002 -0.715568101375923     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.3176349938304       -28.0572192324959       -20.1161228939948     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.45951901871364        14.8384791322759        8.62091650700826     
**************************************************
     Configuration num.    963
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.373722639216578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06532454244463      -5.318593336309951E-002  0.181229582718487     
  5.208208562380896E-002   7.97682127358213      -8.905560469668335E-002
 -3.783132226753097E-002 -4.324838362011669E-002   8.04855730712379     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73690004675802        2.34325095465848       0.816879003286132     
   2.51281042105417        2.19636117060981       0.768806013194806     
   6.84215487077098        6.13471625425191       0.880472413518544     
   6.83170706172987        1.94908202985633        4.81418187266631     
   2.67433774442480        6.17442168384860       0.533009937270542     
   2.58958285378785        2.33446179386592        4.59023331407292     
   6.67499366596028        6.16797532379743        4.82430104180470     
   2.54333872723557        6.18640541167006        4.97822062353504     
  0.755442812999886        4.34542679993946        2.66269377597469     
   4.65932562930704        4.23538405491597        2.75949338494657     
  0.602476184283742       0.242844503542856        2.76504633206475     
   4.62358967920395       0.132194704965966        2.85595547313346     
  0.675708881546586        4.23937162034566        6.69309602036302     
   4.63691547219442        4.20004632260548        6.71264938580934     
  0.489815343671671       0.211213446308911        6.83696010630806     
   4.65330727878197       0.286493848674388        6.88169016057447     
   1.22193054016456        4.10126222809436       0.474403139181393     
  0.824900215130280        2.36040137856756        2.95980671506176     
   6.78463014401773        4.11976663067270        2.46365735561176     
   4.49620509545619        4.56568987530445       0.747285102384232     
   4.62374789733026        2.30877955996688        2.29690489889934     
   2.74437099354789        4.37683417315562        3.07419176279267     
  0.354310443879609       0.673102809062270       0.856314290205201     
  0.577971185914403        6.26825924823959        2.21418269509040     
   6.74334082287663       0.177719803753287        3.14432894347454     
   4.96670091289711        7.78484316509722       0.817610831026145     
   4.87916906426179        6.09499492936121        3.51826867090402     
   2.55405133347855       5.519028512297404E-002   2.52945543625801     
  0.508077830846812        4.71214709161312        4.76309935111339     
  0.233458462334901        2.21321390198705        6.39230980267589     
   6.84320466048223        4.65358907419064        7.13220674231907     
   4.96254066906718        3.86739829655620        4.81053199221476     
   5.17479361523274        2.19246935139441        7.17765488590994     
   2.68048963528690        3.99917924203498        6.33479464510557     
  0.812844551457629       1.894573290616188E-002   4.66930068662810     
  0.955600720733044        6.31481861078157        7.01020432986308     
   6.60258660909400        7.88936233609753        6.45579784914298     
   4.51022222229828       0.640608501268651        4.65445586501022     
   4.41029943364350        6.21161943833510        6.44987390319669     
   2.75028364362442       0.464405525791361        7.22688157611338     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.771401086859     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.778690650314371      -7.957631397080769E-002  0.337806032956228     
   1.38961488155623      -0.516829788430773       0.496711396384377     
  -1.13946098309727       0.749122621592199      -0.264413636395900     
  -1.64020982227733       0.704228346728093       0.137213119827015     
   1.21004719080596       0.922329934237803        1.54912484659592     
  0.926481442934852      -0.387202496397961       0.207537002007725     
  7.016966793310288E-002 -0.468651949705547       0.740946162798150     
  0.792878769094013       0.221143720519847       -1.74182786084034     
 -0.603216723636507      -0.110043022950347       0.124773154847366     
   1.17459016896947      -0.128471622034692       0.573076418817290     
  0.841256225332850      -0.371486642572152      -0.741698158436343     
  0.162885807086095       0.204125176385715       -1.00978275096334     
 -0.355928289963592       0.275374024410735       -1.14621623175724     
   1.56371666072515      -0.256848129741392       0.686092093513594     
  0.472985395391909        1.02733189604312      -0.436198847625445     
  0.474001676312566      -0.800104590786015       7.538465574238419E-002
 -0.680837034615888      -0.381782113207419       0.817916121212737     
 -1.042959311761756E-002 -0.123033717084486       0.198798263901742     
  0.235257098868273       0.266835032452863      -0.126172132043330     
 -0.275314211168703       0.330512225637965      -0.779730355889519     
 -0.575856775911887      -3.065258827702402E-002  0.281253303502089     
 -0.933884960712056      -0.126102649973374       6.143702715365189E-002
  0.110821241008116       0.111188992463516      -0.596888291722487     
  0.312111500528238      -0.678611633975687       0.212635062017265     
 -0.251240562470102       0.325875722402118       0.227646422855061     
  0.251055754682096      -0.412332044215841        1.03201560331598     
  -1.05297537015360       0.195822147043148       -2.02705147540974     
  0.492342296137549       0.458506767588159      -0.208147201539085     
  4.844911147424031E-002 -0.379441775128159       0.318275936675667     
  0.768099252621264      -0.104952660672441       0.598799018010606     
  8.819733210549728E-003 -0.814685824011341       2.822852314529520E-003
  0.476058199077362      -0.897398718783062       0.401159778232161     
 -0.835826493934701       0.615033398114567      -0.646343758764713     
  -1.20581025026894      -0.197822144221539       7.548258026319944E-002
  0.112377345150583       9.061469655914993E-002  0.451155860469614     
 -3.394454267067726E-002 -9.243065214708902E-002 -0.263678363490375     
  0.252755795718046       0.257495829776492       0.199256948633245     
 -0.738610671427507       0.604155768124214       0.657344834371899     
 -0.448080267214844      -0.160350311894766       0.188542036583646     
 -0.598540104930295       0.149130238462004      -0.660911059171340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0776303200101       -26.6327538059230       -23.5072017754144     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.104117857478014        15.1720591818077        7.05780122557523     
**************************************************
     Configuration num.    964
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.373722639216578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07662856931377      -9.717927995401207E-002  0.171651554204477     
  5.224563755633444E-002   7.95956834001360      -0.148062343128987     
 -3.800116939979271E-002 -4.344255113774632E-002   8.08469203082765     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72906870520058        2.31750144916078       0.816212238569627     
   2.53671334514043        2.18377011847905       0.741820874102886     
   6.83273461117655        6.04478420845194       0.845628113866515     
   6.80522858352953        1.99332585219308        4.76479135093976     
   2.65514902774161        6.14192263046733       0.505770642939527     
   2.63679040115003        2.36503861688415        4.55031458308462     
   6.67598010798784        6.13494697701592        4.81047246337969     
   2.57710347682499        6.13765872662276        4.91352737615094     
  0.780191915562852        4.28546860460046        2.54984786415808     
   4.72436578459359        4.14397190291096        2.80444492155634     
  0.636273966073706       0.254797220343030        2.66087464619152     
   4.72460553895488       0.210092402700307        2.77206841990862     
  0.658675773990466        4.29799081873746        6.62708678165085     
   4.80958682625346        4.11753335881775        6.75234098048261     
  0.328870809830511       0.369435401492781        6.85768055918922     
   4.63978584733163       0.325758964960691        6.95301796114300     
   1.04888596742095        4.07569638250665       0.464091834077433     
  0.753190127291405        2.39027496272083        2.90171384452878     
   6.82968750509335        4.08612259376189        2.47690375942320     
   4.49697088325669        4.52662663460111       0.656837044576028     
   4.63744068728300        2.31223485059492        2.31217385203257     
   2.55452035796500        4.42035755329602        3.12360480764862     
  0.400933638731624       0.790635554909018       0.742260839995213     
  0.426906824810644        6.07373925433900        2.20166626791273     
   6.75978792582964       0.132029347399954        3.16134400747592     
   5.02726862024592        7.42706010266817       0.885326186237631     
   4.86539180116181        6.04818384345943        3.15817593120148     
   2.70711084266041        7.89005440145306        2.34032163015036     
  0.399913508241395        4.78605173188798        4.87593170788577     
  0.318467493882695        2.17263552068848        6.50034962394313     
   6.77438391420760        4.40646708127211        7.06105170497201     
   4.88265676499622        3.62228239816409        4.78022233661613     
   4.93839726595857        2.23827494755641        7.26991211392876     
   2.69218413551442        4.00905581857356        6.30669339844240     
  0.783630261333619       3.391590438179388E-002   4.68177709668790     
  0.748856708540883        6.49530375497468        6.96945929433894     
   6.49749111023321      -4.894655927430824E-002   6.71794729919327     
   4.41058439212097       0.584053520694974        4.70830381319672     
   4.45139872057177        6.20895579532023        6.40183363632814     
   2.74428183732617       0.494256768527639        7.23416735548439     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.200547476474     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.169234294183633       0.645465322230133      -1.853116781524831E-002
  0.750157984758161       0.187796413448299      -0.543084597325629     
 -0.883871617211538      -7.129458214632137E-002 -0.595780128846539     
 -0.640145961350465       0.181557109818035       0.266001871011820     
   1.07753199788969       0.707811300979262       0.704270926311027     
  0.540240936061421      -0.890993078461935       0.917491126529444     
 -0.432714019353457       0.409913410406545      -3.839382600902382E-002
  0.426271134431501        1.09924605816980       -1.25089929570412     
  -2.24591256750815      -0.305761050531577       0.598530804546450     
  0.160166150843379        1.52363130233341      -0.583702126451046     
  0.560590910707457      -0.911861841773008       0.936283411585361     
 -0.859691547878559       -1.46612469997105       0.832015699122748     
 -0.134403194312145      -0.543217521148069        1.09274068576346     
  -1.42009932406792       0.589999588284798       0.473844465241459     
   2.17066189294593       -1.16096842065923      -0.624361967197318     
 -0.348059855807532       -1.39506552404283      -0.456620799782270     
  0.239717193723078      -0.382265365853315      -0.303984769227434     
  0.393840467547859      -0.368538760476128       0.523113074111934     
 -0.168516720785441      -0.754363024439866      -7.960340017258530E-002
 -0.285355402751239       3.974911677070873E-002 -0.496672128860766     
 -0.474318699104641       -1.22555164229279      -1.590262041243972E-002
   1.45790166737366      -0.335269210672521       1.606855536179382E-002
 -7.838217195098228E-002 -0.192517493124093       0.248656643359452     
   1.24776577465642        1.71290742992742       0.218479275652865     
 -0.220248497056932       0.827905012309332      -3.839229928023444E-002
 -0.557866683667703        1.81038718284960      -0.404385014730035     
  0.197768866579183      -0.458110278396554       0.665368782120602     
 -0.626524368073339       0.844606392534889      -0.495369478624187     
  0.151858956138172      -0.509904071942301       -1.27111617741135     
 -0.436016523619565        1.04482027873840      -0.667035257124399     
  0.402725812686117      -0.176162671017244       0.231737316049623     
  0.817269088567437       0.126096100325844       0.519352505360617     
  0.180906994933220      -0.433397685887038       8.233779374485443E-002
  -1.16908467464854       0.320282443156799       0.139356790785073     
 -2.703041137362027E-002  0.124607321804619       0.100716424214697     
  0.535474326163946      -0.934629827105301       0.489847422752840     
  8.756111267712562E-002  0.408959832547057      -0.542800543687050     
  0.109689911931437       0.602548038567758      -0.553886199008615     
 -0.175101487791503      -0.544643232507455      -5.497405932158832E-002
 -0.133271641988824      -0.153111479283179      -1.017601949577994E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.4116288587377       -7.48325035452900       -37.4111482401285     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.40091138764820        15.7852457327998        5.01318604413780     
**************************************************
     Configuration num.    965
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.373722639216578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07302015040245      -0.104862180689373       0.173112770567440     
  5.223730963226671E-002   7.95493963105076      -0.152703274042392     
 -3.802817232568323E-002 -4.347342060852646E-002   8.09043686297859     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.71869150582339        2.31357042889834       0.820788010940466     
   2.54743227315778        2.18100148492539       0.736999151897768     
   6.81901136490383        6.02906103737324       0.842731346087893     
   6.78895955248744        2.00190301253977        4.76227391819077     
   2.65717731314534        6.13804485472663       0.510458408664864     
   2.64844213382011        2.36669558065348        4.54813215831667     
   6.66986587993383        6.13029300649009        4.81649177736254     
   2.58971368805780        6.13554327621430        4.90133101528884     
  0.757683521857682        4.26483008210412        2.53672417127410     
   4.73851663519145        4.14204466458399        2.81704021058205     
  0.647252282881527       0.249778124448220        2.64490682237102     
   4.73532873312741       0.212964922503062        2.76190266863702     
  0.655921663981576        4.30906801337551        6.62795799298095     
   4.83557399307076        4.11057769430379        6.76976061766022     
  0.316651398786957       0.405487609059606        6.84991039260561     
   4.63062416670611       0.316671138853926        6.96535439687471     
   1.01030028711038        4.05280185828524       0.464692549070579     
  0.756594864066754        2.38170382822559        2.90580018230288     
   6.84509337213712        4.05973025973631        2.49168143445841     
   4.47005508216530        4.53056528190831       0.642368507193483     
   4.60973837054309        2.25620388040509        2.31735629543065     
   2.55531266894853        4.41456267272487        3.13757582476575     
  0.415908242041791       0.806037153949353       0.714705441212518     
  0.457182740902201        6.07847707074160        2.22390442272776     
   6.73638624222244       0.168404603748630        3.17142697881874     
   5.01965056957131        7.40659515086759       0.908675526668731     
   4.84966259351353        6.00250143188746        3.08228412097784     
   2.70199302028995        7.90250352389560        2.30652348118934     
  0.390999617637343        4.77174269825100        4.85586243693161     
  0.334243675947456        2.18393384525752        6.51757812325168     
   6.75087615841708        4.34076116778482        7.06385152610426     
   4.89748915897819        3.56338858951817        4.77399594480855     
   4.88110472908590        2.23102159504187        7.29136849062097     
   2.64422326075062        4.01743659844050        6.30950026181054     
  0.778918790921034       5.240706844288341E-002   4.70676523614331     
  0.732084249057200        6.47554211842009        6.98547904816818     
   6.52131990200551      -2.280014980220804E-002   6.73414933605636     
   4.37937885973503       0.599317848822845        4.71497981426167     
   4.43759312778840        6.19232921773050        6.38912560978235     
   2.72153772114690       0.506151892052018        7.22984982490791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.222992680283     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.397125654296731E-002  0.427980448233819      -0.115578890170483     
  0.674889325815042       0.220594082101102      -0.558956511209966     
 -0.524433543563574      -7.316550320213761E-002 -0.408657968946619     
 -0.383992090203738       0.132059240605612       0.286543010317460     
  0.852413897991683       0.686824192258425       0.633255490597965     
  0.336967869517274      -0.962782880270079       0.934478829637649     
 -0.175255327382207       0.486655450839273      -0.125353107617931     
  5.328324330282003E-002   1.08675739559874       -1.20398548985491     
  -1.42407797939000      -4.603144686893576E-002  0.879298462173077     
 -0.202157325913700       0.547438137320902      -0.893642718600682     
  0.383272793174336      -0.749427905136807        1.06612432744541     
  -1.17549199094305       -1.29160742552100        1.22736875857772     
 -0.168311755892436      -0.613450371557172       0.972536418291301     
  -2.20222924174221       0.379223630321944       0.266801156149565     
   2.76232038011192       -1.98934612739302      -0.482862744665542     
 -0.403419997786308       -1.21352011014622      -0.570787300858646     
  0.247276785334257      -0.213386594695227      -0.353159632866398     
  0.317496663168151      -0.400975635130464       0.443782777948373     
 -0.578677574558534      -0.627349869393923      -0.162938061653007     
 -3.330311749918723E-002 -9.042040948396619E-002 -0.474507318163255     
 -0.250102654934226      -0.431159370483066      -4.568473383949409E-002
   1.22109580755602      -0.377765241411606      -0.149483273131625     
 -0.309719005155569      -0.192871070355191       0.402668124245650     
  0.767233995838576        1.56558909242227      -6.688379316384775E-002
  2.790403972730495E-002  0.488412290271541      -0.151963186185897     
 -0.382544234947030        1.71748554360474      -0.959666810679083     
  0.489112732937260       0.123601165907908        1.18152682310334     
 -0.560439413408113       0.757743911887164      -0.394681628919564     
 -6.585341101559536E-002 -0.386031415686582      -0.906980910364849     
 -0.522304910060126        1.42103925676126      -0.822618734082692     
  0.747233438651793       0.136717674751693       0.318559654596407     
  0.719383970287509       0.536173784164711       0.723946460414899     
  0.319916532594694      -0.386864715167262       0.199100027837195     
 -0.680920471374311       0.403805829634946       0.102387431770988     
 -4.562821865579523E-002 -1.263029116114650E-002  8.010271189822731E-002
  0.386295213910589      -0.672877846153865       0.374913819534034     
 -0.689593361131299       0.221154794673158      -0.586344816923625     
  0.282662449411037       0.244440996752738      -0.620664091154067     
  0.174480769451022      -0.449619396707984      -1.006276707254723E-002
  7.713587623088722E-002 -0.394248938550128      -2.182870553921881E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.0259203376463       -6.07100984052483       -38.4214295482268     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.83740955680636        16.2035050862843        4.65404611947148     
**************************************************
     Configuration num.    966
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.373722639216578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06698050169947      -0.113203749825055       0.176023766625280     
  5.221596272495246E-002   7.95042530199864      -0.154394983549895     
 -3.805918179983693E-002 -4.350887032464548E-002   8.09703408229496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70529789406082        2.31040924180144       0.826496244751528     
   2.55815974450407        2.17830086867418       0.732855899237629     
   6.80168801168594        6.01297459505993       0.842574627248568     
   6.77116115886081        2.00857533792176        4.76410646525242     
   2.66055084135661        6.13586647847627       0.519298045128960     
   2.66052890533714        2.36646369484121        4.54883472626694     
   6.66187819044563        6.12552897146792        4.82724742519899     
   2.60252218852322        6.13680148498610        4.89056781381101     
  0.726353855733501        4.24372891498138        2.53127712914140     
   4.74931116197826        4.14107032785659        2.82893717378125     
  0.657841345384625       0.241751271665734        2.63404388939385     
   4.74084409960702       0.212008469657428        2.75792368210411     
  0.652651588395192        4.31732947965313        6.63611346992268     
   4.85097026078467        4.10441665328356        6.79099230247613     
  0.316529902542331       0.431359720769910        6.84112308356303     
   4.61802067626838       0.301472735266106        6.97677714449174     
  0.977129144767298        4.02564390422587       0.463052967052223     
  0.765009614623859        2.36057691825999        2.92088542992946     
   6.85471689331511        4.02419295602406        2.50926907299663     
   4.44034946885803        4.53310116314378       0.632605625833492     
   4.57505292321853        2.19708765960609        2.32303025805922     
   2.57269668382985        4.40134293863495        3.14976538490826     
  0.425158608862536       0.818727132771971       0.694942832972362     
  0.501814174223240        6.10668274087229        2.25064786688169     
   6.71132759245651       0.208582053778678        3.18142757598929     
   5.00331047355893        7.40771545904292       0.913959393905885     
   4.83392996274673        5.95306484906481        3.02679362224466     
   2.63518350877644      -2.929487066148723E-002   2.42246851888976     
  0.384190450804577        4.74911343289022        4.82566188177548     
  0.342115522503763        2.21520219438946        6.52536691829520     
   6.72800669727771        4.27676943421811        7.07647384782104     
   4.91852900631012        3.50974205520230        4.77686499591916     
   4.83036916950001        2.21169515178524        7.31819527307033     
   2.58982266259944        4.03068555329755        6.31792336186180     
  0.774426413202054       7.160557364326396E-002   4.73338329405201     
  0.719627224179122        6.44257941085897        7.00754399791114     
   6.53435688598491      -3.092951740635411E-004   6.73994358927886     
   4.34966900145260       0.615663038011405        4.71731540191724     
   4.42435560904378        6.17361436585799        6.38069771704459     
   2.69972674413925       0.513337461113208        7.22644197400992     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.225481886599     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.767611549477175E-002  8.488315079926914E-002 -0.273232470966690     
  0.602511674247277       0.196967647044935      -0.543090220314366     
 -0.288820817278462       5.415485828716907E-002 -0.251015609349272     
 -8.510149085084455E-002  6.279415603163051E-002  0.351233690223523     
  0.650335762272218       0.683052427347432       0.581218155616145     
  0.112139189644544      -0.994997028001766       0.952975256147004     
  0.121518701150137       0.532862290063764      -0.147139968897840     
 -0.310488734488642        1.00467570989108       -1.15568102980228     
 -0.298849216667248       0.306805340950295        1.17761192684152     
 -0.587761985481194      -0.606120653665324       -1.07847770541036     
  0.198380084680156      -0.521334507915898        1.10447054929168     
  -1.45466119743245       -1.10527485138285        1.44500087393495     
 -0.311323949152110      -0.694315395722499       0.640711156029988     
  -2.83139876824326       9.699556093723605E-002  6.755141597976254E-002
   3.10332966796253       -2.14759610780077      -0.389611742044785     
 -0.412060760425628       -1.00422806190736      -0.612204508753387     
  0.204785493127511       3.432382377406496E-003 -0.232605743851927     
  0.220714497144045      -0.246876639122630       0.290610473122626     
  -1.00064069196715      -0.369640273220252      -0.239133581005990     
  0.226380916684772      -0.205781600117934      -0.438458567604166     
 -3.289577682947008E-002  0.331188056779681      -8.716154957229677E-002
  0.804146020297708      -0.399698686223054      -0.341122925159943     
 -0.543172889190521      -0.180158772311303       0.263705094134143     
  0.234020651191914       0.958622887428042      -0.335987958254616     
  0.250304853307665       8.586401117969186E-002 -0.269263541102593     
 -0.106586252426965        1.43453755239440       -1.25614831944305     
  0.740193330699459        1.02606257194267        1.49194439677467     
 -0.396077693805702       0.638984204755946      -0.240155274083042     
 -0.267624662403773      -0.231270063225862      -0.387482193050869     
 -0.522833684674075        1.24410203473261      -0.849089125394440     
   1.13634676623617       0.462541578868626       0.421420879316216     
  0.525860909135103       0.943935746407119       0.831718488191852     
  0.390375763703233      -0.201209482272434       0.244913445457891     
 -0.152383034375191       0.445503720892883       4.473102409657014E-002
 -4.959062503689207E-002 -0.175249868254145       0.270315903621665     
  0.215729683007339      -0.457343219005559       0.231849033518057     
  -1.11807520721608       2.333190697729276E-002 -0.588689033602350     
  0.403945686287922      -0.135957777015017      -0.644795790922112     
  0.452625740035537      -0.346969990435579       1.094510307493021E-002
  0.125115467906735      -0.603973263460763      -6.157064165006983E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.8028005683263       -5.83214317048107       -39.0146908550143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.20053753605738        16.5360913562947        4.56480923264149     
**************************************************
     Configuration num.    967
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.373722639216578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00757497024951      -0.128690696606175       0.212411969923431     
  5.206404113896895E-002   7.93160226008810      -0.147964263224708     
 -3.819007458628820E-002 -4.365850562930997E-002   8.12488132706414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61201391921982        2.31448196467594       0.864043332956570     
   2.60479723766891        2.17447113428942       0.715653939795411     
   6.69288788480501        5.96934916155143       0.858455014441889     
   6.67462474730962        2.05464408651595        4.81233570420222     
   2.67981271399554        6.15837005952722       0.596057546295616     
   2.70887740022767        2.34394975869763        4.58278656817419     
   6.59345162512081        6.13300558338666        4.90203334352070     
   2.64299817335033        6.17880980270586        4.83647268036977     
  0.618951603945605        4.19341944211829        2.59304382655302     
   4.73601311512688        4.08368987107446        2.82470690731592     
  0.692432263714535       0.225671996946775        2.65380696926013     
   4.65215023297109       0.173380144009517        2.81802877227728     
  0.603856203898742        4.31886298272837        6.69450527367431     
   4.74107173018222        4.08430672319663        6.89672945267925     
  0.475538236579473       0.459845638084433        6.76972105958697     
   4.51051912235427       0.203346354259422        7.01838459272070     
  0.842975301330748        3.92628529136511       0.520186127558742     
  0.810839193410885        2.20747893499466        3.01344672196774     
   6.68064812149509        3.86568497879294        2.56798632958552     
   4.36174900908122        4.51320316253163       0.645840866958641     
   4.42529771656604        2.14642459379855        2.36519611081590     
   2.71183784999514        4.26093732300748        3.09758223089772     
  0.352440554355564       0.839293582860047       0.613266737078930     
  0.681122746909096        6.30367013787722        2.28459981291614     
   6.64701076048768       0.326276949754805        3.19161226836519     
   4.95256675096675        7.62328032618165       0.749028078915162     
   4.88984161793071        6.02874895128742        3.08646040475371     
   2.57447948075183       0.169185685895493        2.21327402444871     
  0.277616082097154        4.57869727614515        4.68625679758428     
  0.291118318001880        2.45848494660698        6.40724415586901     
   6.73227431691235        4.13283512706988        7.29198162580999     
   4.97072167670165        3.54016025431011        4.89913129614767     
   4.64114512841156        2.09848815475679        7.49754146382926     
   2.41384714445011        4.15799250581042        6.34649626549171     
  0.770004497484890       9.066431342688641E-002   4.90686665762035     
  0.696708692376612        6.21174916765292        7.12946685015833     
   6.37174230143719       6.253168986260109E-002   6.69369139625129     
   4.26613987946892       0.590309045201762        4.65506076328302     
   4.44893282621881        6.12479606826078        6.33727781137906     
   2.59890672727911       0.432637032755720        7.18843374621025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.291543335639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.267642814908364       -1.65697269360430      -0.978027173008277     
 -0.166736389626004       0.214229559005762       8.418481030632201E-002
  8.141247768302527E-002   1.02029625195718      -8.305697497326471E-002
  0.897046814598438      -0.308330030787816       0.376223165159657     
 -0.273027653054282       0.456608661472707       7.583351566060995E-002
 -0.809810748583348      -0.230420466497629       0.599410964743773     
  5.860747115799517E-002  0.584915610560269      -0.143217193208884     
 -0.494407788436724      -2.923731835783226E-002 -0.510950228062989     
   1.38257623662582       0.348530406611956       0.911643497410118     
  -1.31917855008447       0.224896384010228      -0.203481158441867     
 -0.836607746481946        1.57034495468229       0.429109097743231     
 -0.360008899164865      -0.245645138436362      -0.690089110951920     
 -0.751787666113962       -1.19268789352660       3.543698518628342E-002
  -1.22476496895171      -0.389274209599734      -0.655220148481586     
  0.420023252469110      -0.593099921747802       0.897997104408025     
  0.210223283950852       3.266634427289573E-002 -0.391877120648968     
  0.527984969557027       0.461250525070487      -0.134301679851686     
  6.686078958029326E-002 -0.149359819653102      -2.995258568749596E-002
 -0.555198170474871       0.836289438477837       7.156786673720826E-002
  0.378265623078852       0.196936592925497      -6.968386590563302E-002
  0.422149584206081       0.431658535102329       0.321280805684523     
  3.298821314759117E-002  0.477977194952780      -7.382826746638539E-002
 -0.322766978573914      -0.305316234537519      -0.897504624900700     
 -0.649281657147425       -1.28954070227497      -0.429320617981857     
  0.123219524589355      -0.614652448586077      -0.179276109662688     
  0.206681860199091      -0.343673169420608       0.960053018661510     
  0.214901706976693       0.372775733545947       0.542493343378862     
  0.646143867762908      -0.355690122504215       0.598451589896531     
 -0.219010093395316       0.677732983249796       0.975714867042889     
  0.454697889552593       -1.27158034729921      -0.404912222045900     
 -0.857051408646317        1.35626863589264       0.174208962164334     
 -0.520858949095399       0.971324388916299       0.722622727432093     
  0.174889404421013       0.646670192246571      -0.608356804602337     
   1.32822140515543       0.223531222730110      -0.147446943374595     
  0.301115347709106      -0.729028610128293       5.233042141783981E-002
 -2.756886862952166E-002  0.243596386934742      -0.266895973859714     
   1.44015393047869      -0.127644964262425      -0.602205232787043     
 -3.420479218064047E-002 -0.590723026502254      -8.270582390813164E-002
  0.147462366842390      -0.182136682982993       9.537042974899693E-002
 -0.356265894054119      -0.763629768684903      -0.340287574739105     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8919893446107       -13.1493813639652       -37.1539466361842     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.722097369085456        12.6633496800472      -0.421827223614606     
**************************************************
     Configuration num.    968
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.396756988197782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93061071882293      -0.118750898792038       0.254776118524257     
  5.180230305177980E-002   7.90789290200757      -0.124779490787817     
 -3.827227797110789E-002 -4.375247970465142E-002   8.14236997444791     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49754205662387        2.28118911353911       0.867201370537621     
   2.62293984223338        2.17499827579733       0.704857121824454     
   6.59017162255664        5.98813875911238       0.876648253906183     
   6.60181739652788        2.10871402805009        4.89169796349885     
   2.67328639750838        6.21767185401086       0.691629825076698     
   2.72236156283030        2.31156816845247        4.65664244256955     
   6.52070653945983        6.17216661208776        4.97827456056320     
   2.65289734980458        6.23202210290818        4.79126565523552     
  0.617079330335791        4.17841795975283        2.73565760825668     
   4.56984666648397        4.08029680331263        2.79425891799129     
  0.657053031297227       0.286825732580070        2.71662688806255     
   4.52352297312171       0.136884398098142        2.81793123562133     
  0.519193438426193        4.23842107214794        6.74740441872326     
   4.47528246797780        4.06223590006839        6.94632988079921     
  0.671309119385675       0.401776849568460        6.76975054924345     
   4.43141573583722       0.124740659052332        6.98844950598026     
  0.803762668529417        3.89063688505765       0.812272144433211     
  0.883822826295220        2.12627488839383        3.08922761880684     
   6.43136205442154        3.90848716903341        2.62799702679836     
   4.41115857112905        4.50617238594375       0.699171478895372     
   4.38096448257145        2.25472721402483        2.50116874483236     
   2.75173038158010        4.29200243939075        3.05061734404529     
  0.209920340466568       0.782038972172400       0.368685455950039     
  0.638224612429736        6.19603255244368        2.17874712419175     
   6.70756002069417       0.313469872408282        3.17591059739776     
   4.96164376788470        7.80458939419847       0.783747038775166     
   4.97916167154353        6.15638959683754        3.28723074128262     
   2.60463566210623       0.243683041156468        2.15986365795117     
  0.156006553200707        4.48472334372659        4.59369035266452     
  0.370547767417662        2.37867292350496        6.17528725582553     
   6.54479814117886        4.27482551959800        7.50650267817581     
   4.87111545927159        3.89919715624401        5.20462594031851     
   4.51356033378610        2.09946687486856        7.49772769186770     
   2.55318442443770        4.26575695732605        6.35739361536770     
  0.943887156263661        7.80411869569773        4.80936334437765     
  0.674697108921251        6.07551885242289        7.24656072219280     
   6.39006263512960       0.148814828618444        6.49861017944635     
   4.16581043072382       0.425786417866177        4.69001588253835     
   4.53765369250522        6.12815707536139        6.39945982910672     
   2.51624163316355       0.127248504821478        7.09590927708582     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.880826007204     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.608509197752619E-003 -0.646256886432459      -0.102210131899432     
 -0.741219172040598       0.304739478385826       0.735980051793833     
  0.801858050790698       0.984032797128564       0.636066861757274     
  0.130234832210564      -9.443257860180447E-002 -0.273435275990626     
  -1.20793716668984      -0.788237163057484      -0.791347342820101     
 -0.885536373444273       0.378432968711185       0.365455755163064     
  0.269653633347118      -2.739757603212191E-002 -0.150229859726796     
  0.398431705589326      -0.775654379347791       0.443956768646576     
 -0.177896368216132       0.416453854521856      -0.670548932645675     
   1.07242381629563        2.08670306402385       0.409013432478266     
 -0.129758980525934      -0.990382293701930      -0.454046735823109     
   1.29795976103129       0.355525476839217      -8.877445354999987E-003
  0.783294367485708       0.303707173991088      -8.143788326296672E-002
  0.720329609475040        1.33053027717158       0.781382601564071     
  -2.36542270683466      -0.859395416048305      -0.764896170030983     
   2.07850395112424       0.330853080646058      -0.525419887520371     
  0.692083782322834      -0.763971083893151       0.374605636208086     
  3.287967984054428E-003   1.31770019928452       0.171991611043100     
   1.01239853405992      -0.130411305616926      -6.173263859558074E-002
  -1.05390999494389       0.422999520243797      -1.869523113104613E-002
 -0.225160590868788       -1.51069144543918       0.120458552753744     
  -1.28858714581152       0.431747792379931       0.543097239808468     
  0.704390938082986       0.130313315341882       0.965935949524393     
  9.142735436615548E-002  0.418211882006748       0.527372247624631     
 -0.511212373193738       0.342395393743052       0.308008118398203     
 -0.122964797851342      -0.596715196216158       0.851567590991526     
  -1.41407299660380      -0.728353841673507       -1.32583446991347     
 -0.992757459925551      -0.446876312311281       0.637373411720318     
  0.459021975924056       0.275511758854558      -0.550006851531115     
  0.859914578983008      -0.330927445227444       0.769600277686750     
 -0.156605527667704       -1.06918885451529       -1.05826652257511     
  0.561139645729236       -1.56114805514405       -2.02613937847965     
 -0.210312767045890      -0.364590787501952      -0.906472181112030     
 -0.687940194087253      -0.743935074898785       0.334738649045986     
  0.278369717123126      -9.752470012258307E-002 -0.479880296346211     
 -3.909675233105187E-002  0.429461122920713      -0.267818008129147     
  0.150614075155111       0.528054026149553       0.285683646408815     
 -0.433202956421688       0.625902671053163      -0.234778648316346     
 -0.516932184500292       0.742544541098445       0.715346704068729     
  0.798212550795425       0.355723635171270       0.799475285783366     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2702745663112        3.30187151621120       7.588188789233744E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.35153176104128        11.2395591911830       -2.31263727377669     
**************************************************
     Configuration num.    969
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.396756988197782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91839637962381      -0.117054648185233       0.260753114745017     
  5.174630807787014E-002   7.90588128190658      -0.115570449829646     
 -3.828150535620465E-002 -4.376302835763922E-002   8.14433308684568     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47659829183991        2.26749802286304       0.863626622903412     
   2.62446167686260        2.17737969350204       0.705797812456747     
   6.57477916840790        6.00102784608132       0.883950897244713     
   6.59263307593723        2.11848141058495        4.90618717440130     
   2.66648398372404        6.22866892743643       0.709155256246009     
   2.72008889968151        2.30546515288842        4.67309021745580     
   6.51019709075883        6.18025842331744        4.99232413349887     
   2.65653787664202        6.24118571153689        4.78549890138589     
  0.616914204602228        4.18227935111134        2.75750095814961     
   4.53474853491946        4.11408000040587        2.79635186416888     
  0.644442834894786       0.286825154185535        2.72436540128105     
   4.51336896468331       0.136096809391858        2.80487392208643     
  0.509600185133699        4.22922583072676        6.75723216818026     
   4.42744048944369        4.07072505905035        6.95868676261012     
  0.685490117053375       0.381002329806471        6.77047245957893     
   4.43734763232228       0.112618080992512        6.97054010013809     
  0.820882562072356        3.86000640106297       0.891152761629807     
  0.899303169995383        2.15064588863237        3.10992496632341     
   6.45228558912263        3.92130871622528        2.63976998518036     
   4.39986811213032        4.52486999857612       0.711917964859103     
   4.37475497142613        2.20818379028798        2.53499742803940     
   2.71809830242125        4.32837412114489        3.07059345733148     
  0.208198043175584       0.772345885231967       0.347545250579209     
  0.627623178161950        6.18281724836044        2.17097637847504     
   6.72704185578298       0.316518747613713        3.16848310165300     
   4.95508385552437        7.81634540477745       0.838351123340584     
   4.95093558681500        6.12690893831913        3.28318278809844     
   2.58333646375904       0.237126287665913        2.17952103065306     
  0.151018059105980        4.48035408953328        4.55655485136398     
  0.416005727714626        2.32921433791530        6.15014870372791     
   6.48217520833185        4.28676035926036        7.50885594387755     
   4.86014167178253        3.92896496024365        5.20654952373242     
   4.48688538290930        2.10394707225996        7.46386563395040     
   2.57994242299088        4.26106580969006        6.36510505300748     
  0.994050574394702        7.74246620231440        4.76843506539899     
  0.672385482829859        6.08218261298779        7.26564332388095     
   6.41450952343112       0.182563342012863        6.46418845126015     
   4.12856312449057       0.419298149332336        4.71096587073443     
   4.53990215623505        6.14871990352360        6.44544404566822     
   2.53094026255745       7.452086612010092E-002   7.09416307645058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.018158884399     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.688553607587092E-002 -0.365071749514592       0.173021286000911     
 -0.787563043864341       0.129606849812710       0.926120968905921     
  0.872971528047874       0.766006917804680       0.779591203484149     
  5.237182661696893E-002  9.422292311307461E-002 -0.491005504726955     
  -1.28606690541829      -0.799752214888444      -0.742294664032327     
 -0.860985750376837       0.368796268402976       0.239835320332501     
  0.233750388524866      -0.261670419578561      -0.345866734116960     
  0.647342558478683       -1.00930871308780       0.424120230206596     
 -0.203348764218455       0.304008834895010      -0.905795748893067     
   1.70085891277669        1.15145530617297       0.379990633187634     
  0.516836108117476      -0.835599978901460      -0.461283259148426     
   1.10354379095234       0.446183774051198       0.795571603382581     
  0.763013143443624       0.282449485351956      -0.146712089310807     
   1.34082907657567        1.37451079517616       0.404474025705729     
  -2.15268716392600       -1.04404621051310       -1.30666230847342     
   1.96917553605208       0.732135249322397      -0.335267606361416     
  0.655552776977647      -0.740382698755238      -0.723819176678514     
 -0.103727759767756       0.769706755234003       0.155055563626880     
  0.114850038176466      -0.239140624064098      -0.233907852332832     
  -1.16332718527643       0.198610204431206       0.119901963963994     
 -0.156122669150872      -0.466771622224225       2.599751611909692E-002
 -0.923018246682663       0.252536330762136       0.423244227997609     
  0.636629078422946       0.204976670354040        1.05588885027467     
  3.303670842882249E-002  0.644149911521223       0.477355175837852     
  -1.10785356322491       0.340663753195632       0.438889933229268     
 -1.969771335451503E-002 -0.517787643126263       8.950437779818884E-002
  -1.23577431147659      -0.255693567603178       -1.21447730271197     
 -0.958020642492874      -0.414264894803141       0.450761696081248     
  0.313600985943862       0.365487775723569       0.497069997620889     
  0.827167261321097       0.305689102215575       0.923931343568826     
  0.467637204616734       -1.26241385696456       -1.08784402732747     
  0.541515817300379       -1.51630343861423       -1.78043871239609     
 -0.118048089224573      -0.581063074838709      -0.678600730074735     
  -1.28876077176456      -0.695403699414616       0.444652319443196     
 -0.270003115165810       0.385255721982709       0.160106792118792     
 -0.205731228833765       5.642580771825900E-002 -0.383969082116589     
  3.487455630878516E-002  0.359963653357584       0.432572603853431     
 -0.104949571557675       0.440062326528506      -0.474956733316031     
 -0.305153510568569       0.507835117617420       0.596890106807430     
  0.460723836296905       0.511673371863910       0.901768823008753     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.6723956848176        2.82192190900544        2.34893218845629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.00794883607116        9.43831368119121       -4.26123223512818     
**************************************************
     Configuration num.    970
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.396756988197782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89332256972899      -0.109931731785069       0.274936865072505     
  5.156581140723817E-002   7.89960938237415      -8.559068883430369E-002
 -3.832890614874684E-002 -4.381721646253332E-002   8.15441753465992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.42817812702097        2.23291001836739       0.864364542715391     
   2.62256083604816        2.18808149775121       0.718181238822598     
   6.54593402959148        6.03689566885522       0.912084372981980     
   6.57523760894832        2.14521330921691        4.94149373304736     
   2.64608843140642        6.25145050295376       0.749573245527623     
   2.70906742517106        2.29206826488344        4.71556469402352     
   6.48840233766807        6.19425004150440        5.02863062309060     
   2.67200525429314        6.25571511255711        4.77621103411081     
  0.606590827684299        4.19739128877488        2.79082675627149     
   4.48507020376852        4.21551746621092        2.82243727602831     
  0.630374925852356       0.268909339832197        2.73153547808736     
   4.50094596208288       0.149830070617396        2.79456452685797     
  0.501714480713849        4.20226141130600        6.78923942268559     
   4.35168220675888        4.11736134992239        6.99839073152178     
  0.685307045387211       0.305237224196715        6.75212111731246     
   4.48689625263943       0.102082237089747        6.92128340483467     
  0.905588479408900        3.75049285095662        1.01199223411200     
  0.930985095858470        2.23812973026911        3.17364650525534     
   6.51465564386652        3.94201037399446        2.65642379055420     
   4.28650733465365        4.56813787984775       0.755317238750065     
   4.36470541365937        2.10486184540937        2.62237858530417     
   2.58316846559658        4.42637851124373        3.15051183503260     
  0.240651339536879       0.768197817501329       0.365057997415106     
  0.599796417089294        6.20490693219191        2.19175039496056     
   6.68895021133546       0.352291563938240        3.17708064154820     
   4.93944982161991        7.81009326967851       0.952891479674418     
   4.81266981034277        6.05145660705429        3.21844361684649     
   2.49589644151792       0.189811725268507        2.25329282857271     
  0.149287501691020        4.49572470517539        4.52898340319389     
  0.557385296265368        2.23555364015821        6.14818907248200     
   6.37038277248559        4.24833664648166        7.46578748370223     
   4.87524454455689        3.92253920217070        5.11545244056898     
   4.41975735006443        2.09135125048466        7.35885910533110     
   2.55932096252777        4.20160669634767        6.43293274204771     
   1.09559339740062        7.63792452818867        4.69105570921639     
  0.653374585310060        6.12054119674205        7.30817575246828     
   6.47416562216303       0.285651254127559        6.41117074534731     
   4.03980622541568       0.418206548838973        4.76092043704854     
   4.55305095153514        6.20584961760258        6.59352038299580     
   2.60076624198700      -8.890978972101480E-003   7.15324601772843     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.952400733455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.035996432355752E-002 -0.122688181998972       0.396024345659849     
 -0.690173315891659      -0.431057279550972       0.822825339127118     
  0.767985154021107       6.454264979067187E-002  0.492882102667601     
  6.018668537053452E-002  0.647792128496781      -0.708014610049921     
  -1.31623471504458      -0.571735526069630      -0.740227590621551     
 -0.600698436105702       0.562883431800179       0.281839911810641     
 -2.756473663246432E-002 -0.723546158696567      -0.757133604850801     
   1.36660355734781       -1.82390694150383       0.698260614274383     
  0.147048015943388       3.167228822037742E-002  -1.12630848208796     
   1.06144544340774       -1.25484227539535       0.494401663906190     
  0.426584002403697       0.124301230726008      -0.328277865802183     
  0.396706469729300       0.456976682575165        2.40619132133450     
  0.763169466721600       0.136463172458360      -0.325860727868495     
   2.31917747923857       0.721022050637201      -0.946163273182562     
  -1.05167049789221      -0.692292388066620      -0.545013672348215     
  0.822627447146822        2.28626485407239       0.210673945901959     
  0.189480616551077      -5.846112726739280E-002  -1.97379464378099     
 -0.586550317191375      -0.248006088599557      -4.156547104951862E-002
 -0.501640053765344      -0.166516268902890      -0.598254543341399     
 -0.538952598179608      -0.499624127948788      -8.224335400139864E-002
 -2.309507379743779E-002   1.11157666832442      -0.534295487473528     
  0.197364071455991      -0.216668267682020      -3.834842989956113E-002
  0.314104736597111       0.126227286166708       0.399421114667889     
 -0.458075039998129      -0.102238974205565       0.203244265604785     
  -1.03017373397755       4.262367940452397E-002  0.566436879848060     
  0.344612772349494      -0.311357619245595       -1.64637563989064     
 -0.100587177408713        1.73018780089248      -0.265548581109872     
 -5.596453688697591E-002 -7.675588337988114E-002  0.153851210738719     
 -0.201269624311142       0.632019902447175        1.81240390393720     
  0.368848400744509       0.583176453857860       0.856840561693780     
  0.903960270253290      -0.896734113673295      -0.318708532060569     
 -0.151780396441677      -0.685098484240731      -8.671512074856219E-002
  0.242363394358524      -0.407683301963380      -3.041091766549310E-002
  -1.11032125589997      -0.205014140195778       0.383235643122921     
  -1.91330852076812        1.52154423851034       0.988215492849985     
 -0.627048348094999      -0.121196013356679      -0.541100489860206     
 -0.265447071586497      -0.522758194737731       0.642004720790303     
  0.715648003927111      -0.229269281489642      -0.664834185154874     
  0.400565753825496       -1.22020768231464      -0.159270307309785     
 -0.585194968325119       0.794307058382496       0.651194740777650     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.2966482854346        15.9034220444354      -0.152367371964972     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1146142945169        9.74434421832180       -9.51246499140601     
**************************************************
     Configuration num.    971
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.396756988197782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88331292615657      -0.108816327569046       0.280638604570041     
  5.149250730366357E-002   7.89983510824113      -6.956564387884566E-002
 -3.834542726447941E-002 -4.383610323435282E-002   8.15793237735771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40666625972557        2.21727037217714       0.869804057510820     
   2.61977726835752        2.19327558606950       0.725751417470238     
   6.53657794259575        6.05335422041581       0.929108198695270     
   6.56947327557268        2.15672050990395        4.95426524723667     
   2.63405061176951        6.25977637448915       0.765432065088038     
   2.70207993986579        2.28949308505483        4.73547821176069     
   6.47879770247116        6.19737008683158        5.04284774457252     
   2.68183995828458        6.25894466802075        4.77786627071399     
  0.600332066895612        4.20662263615719        2.79558218941261     
   4.47548249631894        4.25040641604161        2.84286683672676     
  0.629787576680731       0.259452572296655        2.72971105815922     
   4.49932896483289       0.159253319516361        2.80898822486881     
  0.506142998694038        4.19158490882243        6.80151748006964     
   4.33929976230591        4.14426186536759        7.01356847636186     
  0.679258925013724       0.269128121025394        6.73719746066759     
   4.51392076311298       0.112995804028821        6.90150089646016     
  0.955299907928931        3.70639992291486        1.01971891341947     
  0.931615598010998        2.26515427070328        3.19835167061360     
   6.52568588944670        3.94512584754301        2.64888034483652     
   4.21985777703811        4.57391587336269       0.779645684464509     
   4.35852388055645        2.09231451918372        2.64860020186162     
   2.53132332682846        4.46393722424581        3.18963116109578     
  0.260563195000515       0.772354102116673       0.383094606701748     
  0.579462180784593        6.22610221339984        2.21288191093432     
   6.63408057139686       0.376973113505579        3.19504270094104     
   4.93784415269980        7.79634114382067       0.970666314461050     
   4.74572927133099        6.04570090480536        3.18329164416591     
   2.46408549189297       0.166941686747744        2.28696263570687     
  0.146346450683885        4.51944454011809        4.56218255913976     
  0.626011848104520        2.22023070267505        6.16700973249197     
   6.34834742411986        4.21134913814558        7.44244510460620     
   4.88477416204441        3.89536676693602        5.06816918118175     
   4.40077878510183        2.07433522176187        7.31422299076082     
   2.51970131880447        4.16105225813850        6.47373789108138     
   1.10558365228059        7.63094905392740        4.68531880568596     
  0.634520026457145        6.13906036906313        7.32066435487736     
   6.48818008407027       0.316479671263168        6.40308583736210     
   4.02004365354818       0.409856378910044        4.76729922456896     
   4.56778650637287        6.20848971138373        6.65372641546536     
   2.62326252614111      -2.066017498886834E-002   7.19969442507804     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.993142730003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.546908750121431E-002 -0.137981959624264       0.327125597845501     
 -0.464333749209391      -0.726551399744683       0.528349010490702     
  0.639599747788729      -0.156788579518014       0.236403457484581     
  0.161154414307802       0.762020853075160      -0.650096722809141     
  -1.23941833004836      -0.426786315472089      -0.781546917542693     
 -0.467245662970891       0.638615192036741       0.362851404949984     
 -2.215954059240443E-002 -0.735945549749678      -0.740642743100521     
   1.24026218205904       -1.83548147134182       0.915439344684488     
  0.250584537958857      -6.934349480615798E-002 -0.830449861743148     
  0.683704123372476       -2.23779819432316       0.381052042154850     
 -0.313315203246101       0.568133157641608      -0.170142459004368     
  0.254746526859117       0.387011198062716        2.02737864275015     
  0.641829819579064       8.868926450304801E-002 -0.327654255052426     
   2.06434814603778       0.227274131251440       -1.08810774825393     
 -0.692369642981811      -0.220591309080730      -9.698417872874843E-003
  0.180691558882113        2.26347195421745       0.418319194546264     
 -0.290275705167016       0.530805725982346       -1.58362273726946     
 -0.759534520783404      -0.338138667546926      -0.141571695230964     
 -0.327198342649057      -5.103423773585136E-002 -0.615553229315159     
 -8.831567215163574E-002 -0.762072186744351      -0.173078439515413     
 -3.984626532552986E-002   1.37450417034061      -0.692421948544589     
  0.369760709797549      -0.378626016916531      -0.161687683123043     
  0.112161490655075       3.228032074631051E-002  0.208789876374511     
 -0.628927628888317      -0.572774520968327       8.387382037659831E-002
 -0.432702968853433      -0.172108641023920       0.478084889833909     
  0.309272427388270      -8.853012615257355E-002  -1.39366047146548     
  0.325965997507363        2.37776522326760       0.110989941406704     
  0.572635762193498       6.514531033915638E-002  0.139304601286028     
 -0.241910720499292       0.537203053846276        1.23335418525482     
  1.052008003211462E-002  0.294727989359182       0.749223385522462     
  0.875972194024301      -0.667831997693132       6.414482328704753E-002
 -0.433382647350336      -0.236165796572966       0.195835700260960     
  0.364930477167057      -0.131603189681520       0.160114685237279     
 -0.383564105455440       0.118685504737135       0.305501780812778     
  -2.08150163618151        1.54960561230685        1.07401502173780     
 -0.691760183383259      -0.128455873842700      -0.561248905909204     
 -0.418818219697889      -0.798236909755915       0.639763653667797     
  0.855067727327338      -0.400652954384951      -0.635132328937143     
  0.550405454856677       -1.33346768763336      -0.447112870206677     
 -0.530732120794193       0.773350913112182       0.358845853129892     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8539297269892        22.0394531450132       -7.16530749950162     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2450831207074        8.73413795508445       -10.3429648103650     
**************************************************
     Configuration num.    972
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.396756988197782E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87378270557609      -0.109011999036323       0.288506402932653     
  5.142453705983954E-002   7.90160808061939      -5.253583770089348E-002
 -3.836134657620276E-002 -4.385430202994076E-002   8.16131918715044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38565038865213        2.20088907488920       0.878048502086078     
   2.61529987080445        2.19826386967384       0.734152524017323     
   6.52868654541014        6.06908051083330       0.949615809672535     
   6.56507647595751        2.16803330194641        4.96863355113493     
   2.61955313286173        6.26879659246442       0.781574704068633     
   2.69448814828013        2.28792314695461        4.75722452864201     
   6.46959560887797        6.20011121678164        5.05863805616327     
   2.69299318970821        6.25979779443837        4.78270478845511     
  0.595231145968092        4.21624326302055        2.79593536012680     
   4.46714045780236        4.27443257040451        2.86560629175035     
  0.627309973528112       0.252782591089322        2.72901084541395     
   4.50022597834676       0.172094351425066        2.83595341578677     
  0.515187168129151        4.18094624669567        6.80981812604901     
   4.33699875396366        4.17376522101329        7.02553377512330     
  0.670717545657780       0.231731381664775        6.72176524880021     
   4.54205285316302       0.133621359421753        6.88510408666789     
  0.999724804449370        3.67124389171050        1.00821704930643     
  0.919063784491172        2.27991944774407        3.22248422109291     
   6.53231315546439        3.94937107461053        2.63323390294957     
   4.15591780505691        4.56618899033591       0.805420125662711     
   4.35012513206812        2.10225657208380        2.66502270913037     
   2.49014449818589        4.49775731116329        3.22767230526672     
  0.281452801665815       0.775075910639359       0.406177009461703     
  0.551538936919610        6.24779686183240        2.23291598898626     
   6.57039483508661       0.398942233466457        3.22015081011949     
   4.94105085610215        7.78329673923392       0.974080572748481     
   4.68368953889223        6.06916539219229        3.14856515199500     
   2.44435478508688       0.146831770656864        2.32128699999920     
  0.143021974878469        4.55047605228786        4.61309139935453     
  0.695945479152413        2.21324748694589        6.19668266509957     
   6.34613888822585        4.16222745293382        7.42430613079271     
   4.88661009031019        3.86834470001880        5.02398201558712     
   4.38608083389416        2.05656103116993        7.27107849358955     
   2.47102415710918        4.12223685491555        6.52043077969588     
   1.08991187363222        7.64481902037391        4.69251268088369     
  0.604301883455035        6.15610378997143        7.32529517680809     
   6.49674149806181       0.331520101373003        6.40370570285876     
   4.01529561135235       0.395400796502976        4.76378764745050     
   4.59353976572261        6.19254217259232        6.71043379803277     
   2.64091532508262      -2.093456573095129E-002   7.25508146486895     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.116836805282     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204663905812225      -0.155909933346554       0.246373237497877     
 -0.158466462196592       -1.04952184195183       0.194006059715570     
  0.477483140784008      -0.315808130672241      -7.475577918322610E-005
  0.299319991033967       0.799042158813355      -0.543516384393855     
  -1.08199108272458      -0.313477378577918      -0.779964480399869     
 -0.370268608368480       0.653158243194893       0.403595463425926     
  5.863875302498120E-002 -0.691130989619322      -0.687233590381119     
  0.753693346823825       -1.51483004795177        1.06923398862864     
  0.269984001805019      -0.134334643411094      -0.475368719993738     
  0.531489044834794       -2.63750290547980       0.233600258139348     
 -0.915161241526822       0.941608241556945      -4.351177934256418E-002
  0.188179993934311       0.357010514350740        1.08563559000823     
  0.356907916411552       7.027551648139224E-002 -0.254377203651134     
   1.60115293180247      -0.363541166280623       -1.01284242600060     
 -0.381269638599358       0.340327941791011       0.482107231088444     
 -0.449433557719063        1.57959921742703       0.664649124978389     
 -0.845709272584222        1.16302258075006      -0.971519748505478     
 -0.838507958717222      -0.267876065933992      -0.232121629325470     
 -8.811526300128644E-002  5.042135541330053E-002 -0.521934103634045     
  0.305567938003843      -0.902870447081065      -3.187133943663449E-002
 -7.150084078653259E-002   1.42025422211861      -0.730541540949369     
  0.328976513265426      -0.532132216978599      -0.251000332643046     
 -0.101141790366285      -7.317277108293811E-002  8.429992987704307E-002
 -0.677420145591315      -0.964860137083240       1.644260998128506E-002
  7.815129648924908E-002 -0.330975596443108       0.361496716478377     
  0.188978256370757       0.226159414229683      -0.704217054041305     
  0.555281643110282        2.21615142604992       0.355673638420870     
   1.11352891254923       0.158569731069040       0.157761272772500     
 -0.212496187759885       0.334174123023080       0.418116631079469     
 -0.405907665740486      -7.256243213963304E-002  0.607334865505813     
  0.776895452261124      -0.496426509790377       0.330831652477724     
 -0.632360414562509       0.169968897373438       0.140799705601781     
  0.462643873385950       0.208721544953491       0.254582153336613     
  0.552522889326162       0.481958214210019       0.178607932713336     
  -1.75119829147000        1.18272458218703        1.11245279442008     
 -0.624021243896951      -0.169510127782955      -0.560848217258596     
 -0.525575356472342      -0.856149426319501       0.601551457822683     
  0.826766207044895      -0.432430941769931      -0.488822322418310     
  0.564929886865270      -0.764199564606212      -0.685364022466647     
 -0.357034652792249       0.675003485039930      -2.833286744416284E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2304536643199        23.0770587103987       -15.4377274822667     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.68889600077273        7.27396847204389       -12.2570069822458     
**************************************************
     Configuration num.    973
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.424615073627191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86415251197378      -0.110786464748840       0.296942050344069     
  5.136932834127809E-002   7.90472706584758      -3.637264997698772E-002
 -3.837227316980144E-002 -4.386679320083373E-002   8.16364380361848     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36511181445630        2.18251581451849       0.886930620650840     
   2.61058503446093        2.20069284943895       0.743849636763624     
   6.52188785689131        6.08291095557621       0.970078284748981     
   6.56131420368746        2.17924418507835        4.98259185492493     
   2.60295906565515        6.27706982112522       0.795220875750218     
   2.68574829878173        2.28669192960757        4.77802257937324     
   6.46012501217400        6.20147502590894        5.07241855265584     
   2.70440552275433        6.25847013750507        4.78675133189500     
  0.592131247233443        4.22396275492666        2.79157415434792     
   4.46119527647910        4.28591070838555        2.88718380955950     
  0.620308112656339       0.250212050218258        2.72685027462653     
   4.50082693273089       0.185881898134508        2.86860639934453     
  0.525289243936068        4.16999511299464        6.81525462431140     
   4.34210874063973        4.20355026879039        7.03258616158385     
  0.661320516515323       0.195619684459732        6.70513338509715     
   4.56644984788618       0.159653433536669        6.87097704627640     
   1.03384247614551        3.65242763357497       0.981440580687337     
  0.893660286965134        2.28026663620115        3.24836235700323     
   6.53373197080763        3.95219304819699        2.60773448145948     
   4.10000473285937        4.54876995228051       0.830284256745402     
   4.33741521199130        2.13681583326646        2.66809146228031     
   2.45995799709473        4.52135289523727        3.26490248349480     
  0.301459213029589       0.778754746597379       0.431288969032536     
  0.512215257975517        6.26922263257321        2.25104809480696     
   6.51034985784177       0.414947989726095        3.25344191546702     
   4.94809323650180        7.77353760286414       0.969661168333591     
   4.63003043999710        6.12381996352837        3.11277321762509     
   2.44227721756693       0.125840528703697        2.35513441775240     
  0.139464190030283        4.58277579095418        4.67146529967409     
  0.759471863718252        2.20904213435893        6.23400257433651     
   6.36142688858608        4.10560775822566        7.40942226885725     
   4.87759390474114        3.84082570817510        4.98318282339376     
   4.37881843858421        2.03778138500133        7.22954013254364     
   2.42666882462972        4.09338347306422        6.56667188631530     
   1.05060765653843        7.67499760732011        4.71373484935271     
  0.563685367866436        6.16802595547399        7.32111030556734     
   6.49865723815560       0.331722745522523        6.41409142745591     
   4.02579328101914       0.374656112477943        4.74866669849048     
   4.62685978719345        6.15836836799827        6.75524920479205     
   2.65428653949037      -1.206618076907700E-002   7.30649766499052     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.195658994358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.330520077982990      -9.597476119589524E-002  0.196321704526866     
  0.112967431292484       -1.27111043354528      -6.974274070244316E-002
  0.296309302185596      -0.470075512144518      -0.156335727520392     
  0.449903275532786       0.783741408874720      -0.424511161677370     
 -0.873947772397849      -0.303178873708019      -0.666033730638721     
 -0.325599799138608       0.643205977856112       0.354782805565525     
  0.214123911357810      -0.625101952912097      -0.665782424775965     
  0.104312624890083       -1.07435069977391        1.06744497213178     
  0.159823723030086      -0.135140718421089      -0.186024624749238     
  0.485894408332236       -2.35827080956685       3.940386389936928E-002
  -1.15591035674823        1.20948142732935       5.416652546724474E-002
  0.150752359424221       0.502245407999182      -4.195386133189975E-002
 -2.152410787520716E-002  5.917287958628786E-002 -0.131036295194821     
   1.20119412691861       -1.03241415540045      -0.806058610058666     
 -0.156067980574946       0.900799612968323       0.930675387137643     
 -0.930791493608093       0.501213483792752       0.896467263487692     
  -1.29922384676454        1.63510670854706      -0.433498784893892     
 -0.780707825419741      -0.248917550779255      -0.323210743821142     
  7.212839268564439E-002  0.130296283160545      -0.358354783747542     
  0.569783079144643      -0.906172732500261       0.174273409740827     
 -8.484453144630470E-002   1.07226438461703      -0.657441583821588     
  0.283207702836079      -0.616695128991625      -0.305644234839180     
 -0.255629252896315      -0.221725748104177      -6.058348685499710E-002
 -0.562566045093827       -1.10415636124114      -1.007273179312647E-002
  0.360595782536541      -0.387838655363992       0.214895003375950     
  7.159253711414541E-002  0.585565111350005      -9.301241135755144E-002
  0.639774213754856        1.18931415911069       0.539453003310748     
   1.36219954530769       0.222297636525918       0.201591644039887     
 -0.185213883358224       0.119523689273560      -0.249696104932795     
 -0.787557602315732      -0.405499378971297       0.451175432631942     
  0.636752910443350      -0.397911656274929       0.481151624967658     
 -0.730058153328150       0.515565899920316       1.210859975540574E-002
  0.481624772741072       0.713188541126744       0.287551518644621     
   1.37801218697034       0.824683814402325      -1.023436202113697E-002
  -1.10752826303179       0.582489221349696        1.11895427073944     
 -0.430921102800181      -0.200715545873115      -0.534059364370676     
 -0.527435224713699      -0.746396474328708       0.552416010451628     
  0.643684800084245      -0.306788846771468      -7.451563753087680E-002
  0.449799749721208       0.193902626600290      -0.860608184732449     
 -0.239330048781188       0.520329840387391      -0.444482472336525     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.0010884082251        20.5390235173026       -21.1200745831263     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.23570377749211        5.88270056877486       -15.1961323216063     
**************************************************
     Configuration num.    974
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.424615073627191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85521232496908      -0.111315609662870       0.303584746850327     
  5.132419680743493E-002   7.90925857764563      -2.040839201173082E-002
 -3.838466133964475E-002 -4.388095523085950E-002   8.16627936824847     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34724752115862        2.16456671708948       0.892523091037770     
   2.60729725460000        2.20215384769093       0.753484338049961     
   6.51630819805113        6.09768786028887       0.989188406472964     
   6.55977144683509        2.19272982101531        4.99563681082271     
   2.58635787197871        6.28653122372048       0.807544336279682     
   2.67540726953733        2.28721939693380        4.79696434878505     
   6.45127347037916        6.20495018536589        5.08299157167596     
   2.71392579486549        6.25688092329358        4.79043282712522     
  0.591189666617171        4.23153170484531        2.78537013205804     
   4.45750344959740        4.29020379065741        2.90747049347593     
  0.610303648265030       0.253004185769656        2.72413787590867     
   4.50268279655659       0.202693369164963        2.90006985938166     
  0.533643151868582        4.16046722313229        6.82073081730598     
   4.35248744603650        4.23062066647122        7.03444820947418     
  0.649895737421375       0.162146309549597        6.69343686168549     
   4.58732272015406       0.187711361269014        6.86014671101627     
   1.05365867717928        3.65440123144799       0.944645324039383     
  0.858826592979015        2.26958286275975        3.27404887742929     
   6.53130400702450        3.95768491281014        2.57311540055054     
   4.05659343767792        4.52189652800365       0.851899138774714     
   4.32742915671778        2.19272979002029        2.65974265027873     
   2.44073381548675        4.53589872046303        3.29453967573874     
  0.319492433479240       0.784264071294465       0.455447340410078     
  0.463241913976753        6.28434277857433        2.26281828644404     
   6.45918907008946       0.424793026061838        3.29100939862777     
   4.95642440542488        7.77927938743671       0.958460655844033     
   4.59022768685159        6.19276199355552        3.08217839352498     
   2.45695892139551       0.108846499647267        2.39020904658766     
  0.136446166188131        4.61739047176550        4.72275652394911     
  0.807684699322718        2.20259512538301        6.27690657345940     
   6.39219550195845        4.04000060495633        7.39875832223244     
   4.86218419038775        3.82411480567866        4.94265656559801     
   4.37831879030969        2.03440218566769        7.18985258313196     
   2.40119360179946        4.07889706868220        6.60965759240968     
  0.991370099349690        7.71918105811919        4.75142839426653     
  0.519416199899498        6.17376808146186        7.31230356657754     
   6.49433751130507       0.322463522085221        6.42956825913542     
   4.04696099443843       0.346714132570488        4.73389825912162     
   4.66361558105832        6.12650079149134        6.78688803491723     
   2.66727769187316       6.913948369741769E-003   7.34853480729660     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.135305540403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.482770738532813       4.799495825582432E-002  0.161688497654116     
  0.216564895018327       -1.27873374825444      -0.265963070380154     
  0.117742681974830      -0.631095561027823      -0.262585631088739     
  0.578137650169854       0.727614637730880      -0.282180306862839     
 -0.637359580495537      -0.394792771538551      -0.500050173782295     
 -0.349057512543388       0.587199316518507       0.271488415537929     
  0.418323718234191      -0.514511426502563      -0.692776103807915     
 -0.537107072899042      -0.654465652771759       0.953385579595573     
 -7.751069639475226E-002 -0.108612799623776      -0.112645610895322     
  0.480348662961321       -1.80626565609648      -0.274043832446314     
  -1.13753260337425        1.28860814829059       0.127594076992158     
  0.117437014135055       0.806834011695110       -1.11152541859178     
 -0.275229748339130       1.644773835459180E-002  1.799249200060858E-002
   1.03517861842382       -1.59776992028070      -0.572777041102041     
 -1.506957544596244E-002   1.43247700319769        1.32038849630712     
  -1.27916005534972      -0.389327571745702        1.08481604511272     
  -1.49980097614140        1.81497066561498      -7.737527838898067E-002
 -0.590029322924131      -0.313612866761227      -0.388006538453056     
  0.147763036587302       0.202600484935155      -0.142668358745637     
  0.680287398524304      -0.707950173302311       0.355753123102648     
 -0.107848838889685       0.398146520491640      -0.463518713894923     
  0.291996386785276      -0.608359405226686      -0.296791161911602     
 -0.354873326963297      -0.394196018678234      -0.182592988119583     
 -0.277586995493473      -0.860216192229804       4.661759099618034E-002
  0.380890904273145      -0.372755111902246       3.582643333613126E-002
 -2.863025563445077E-003  0.880729509409388       0.358236994433793     
  0.653611441406844      -0.158108575714816       0.680811522709145     
   1.39093388163085       0.252675909528687       0.249653184042875     
 -0.129546749990357      -9.440554082248272E-002 -0.595250248948922     
  -1.00218861854783      -0.599929098870626       0.263821268930066     
  0.468750686117664      -0.292806151020148       0.516337508752092     
 -0.723333317836018       0.757086263205176      -2.082518029948529E-002
  0.400781914244704        1.26261680426231       0.304677815656066     
   1.73055257950161        1.07496245939545      -0.264178005990265     
 -0.338274804976572      -0.117058720567559       0.978057878632589     
 -0.169258789675426      -0.175285510080680      -0.478260926396231     
 -0.514953093292820      -0.534282874333279       0.503021349806204     
  0.348496160678792      -3.788079342626705E-002  0.438915337336733     
  0.235889840614963       0.766346841113537      -0.893962850592954     
 -0.149882051812857       0.315690319762479      -0.778266923543249     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.2709644622297        14.8982377834061       -20.8932047090666     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.36947602223479        4.67773798564255       -18.2194044317851     
**************************************************
     Configuration num.    975
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.424615073627191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91298283480135      -0.140296238412287       0.142531782122618     
  5.099008827516548E-002   8.00046376964071       0.177820447748605     
 -3.801940702544441E-002 -4.346340020629409E-002   8.08857205844755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52631695190836        2.09604948718926       0.784265866229527     
   2.52145156377922        2.17309753204494       0.746853664561614     
   6.42165095166139        6.12296049621478       0.844169844227737     
   6.68248385873533        2.35640990216744        4.96509674334198     
   2.39807132188474        6.25687563798892       0.808464297636826     
   2.54579052909811        2.42359043771610        4.94249104093596     
   6.68854187525944        6.35876352545476        4.81260678627370     
   2.67709763938652        6.28081603555424        4.68842964679534     
  0.622948719950026        4.24028122500609        2.67348814279521     
   4.54186751262036        4.30195890210677        2.66718361835537     
  0.600668743965776       0.272373802359529        2.76517348214923     
   4.37726134625798       0.254248220602357        2.74976333607040     
  0.636712279432510        4.49491013631156        6.75991517045075     
   4.55640589234945        4.28144861262897        6.78712737929567     
  0.525075170873869       0.318702445094261        6.74238604179156     
   4.39207838209893       0.185468256911163        6.87577656993729     
   1.12720110734442        4.00597793890411       0.697770016231237     
  0.811830312015388        2.32724656040907        2.80642810452732     
   6.48927816030226        3.96671931234304        2.31786781461446     
   4.44965267007453        4.76763617452679       0.549388744739392     
   4.34612227234146        2.11207713360844        2.34667095106468     
   2.67836652341048        4.76099519177469        3.10229971412296     
   7.90840645761359       0.358344718409196       0.769317460437637     
  0.341596763990637        6.27120640690460        2.65897853620838     
   6.62076551955775       0.496911749720557        3.36310037031910     
   4.79244674768374        7.87615754525501        1.02837177613466     
   4.68858447058665        6.16586495794573        3.25036663975893     
   2.36840068776568       1.268046174667581E-002   2.20835192488665     
  0.450128368872759        4.66050725330923        4.76608232602965     
  0.917781685243357        2.19181618883879        6.72265943918728     
   6.69224006742305        3.95482033300026        7.33209810065334     
   5.01659874307357        3.97889283098056        4.99365778206421     
   4.06989751236733        2.33127046211140        6.91319071239834     
   2.64220931126930        4.47163615295645        6.30858693826098     
  0.857566086102462       0.133879295496648        4.81864917289776     
  0.291310619933155        6.39283085006519        7.13785866366559     
   6.25793947690269       0.855978912958900        6.65686820096624     
   3.87429314545671       0.419108798196318        4.70738757098309     
   5.07512615001079        6.37164317841409        6.44427872684188     
   2.58203177983229        7.87099128981350        7.26761038606245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.557682850063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.765541560488642       0.569106312188243      -0.100230025782933     
 -0.170225019684785      -0.409497640720518      -0.672536251434991     
  0.472592066781304       1.018800696082691E-002 -0.238390294105533     
 -0.231573679822531      -0.226963711651063      -7.785717623648897E-002
  0.378042139910276      -0.364024906096723      -3.809404187694434E-004
  0.509812777712268      -0.579302015626570      -0.116524606053826     
 -0.481277044037075      -0.205573146001620       0.377921431990670     
  4.414825347018211E-003   1.25929836980980        1.63069106099292     
 -0.281424001519828       0.974722263436684       0.244496462365073     
  0.446424468917343      -0.838269061341250       0.599712747420257     
  -1.61287514154370       0.929054552571214      -0.411545505235097     
  0.962224616391992      -0.785840983110487       0.563436428820735     
  0.267159549637303       -1.89717068208123       0.417535474442094     
   1.12418506639001       0.306638351101909       0.122442039402419     
 -0.325094136513262      -0.301180270916585       0.562690943277450     
   1.11472090022473        1.06105121682046       -1.10258026366349     
 -5.724041761685649E-004   1.14637589258936       7.350155146044973E-002
  0.481009272040971       0.376256764522587       0.641120831922769     
 -0.164453217797941       0.486754505022540       0.758025319491879     
  -1.26302049152863      -0.123406755809691       0.620782372826192     
 -0.321485057516035        1.59839311681496       0.105354908110716     
 -0.295347819534860       -2.28764686544920       -1.53191588888483     
   1.29529849306482      -0.685851748792864       0.221545882559795     
  1.948615382031797E-002 -0.416978058716151      -0.822557872196285     
 -0.170836567601408      -0.458540495983657      -0.318141860779392     
  0.170606095282764       0.245195563006995       3.948219304530610E-002
   1.09335832145910        1.54031393330079      -0.261358071059290     
  0.293412520835751       8.862028575416084E-002  0.244608504853864     
 -0.708324319411301      -0.930772145002383      -0.121998654660824     
 -3.675975684714935E-002  0.311245417163332      -0.763340849273199     
 -0.395042296657483       6.677710820024041E-002 -0.596918769243708     
 -9.078903989100434E-002 -0.260740616183519      -0.901872230064703     
 -0.290971110392162      -0.526021321877082       0.957292291867680     
  -1.00690665715243       0.829504801567846       0.480775881938716     
 -1.464127042286530E-003 -0.175522865623864      -0.642864574508883     
 -5.835250375767875E-002  0.697595212142114       0.127146810992246     
  0.296000065964109      -0.794795441071812      -0.217761863602310     
  0.316816717980303       0.533746785244981       -1.17350717155794     
 -0.730908076616845      -0.900816058227265       0.868958051153257     
  0.178351792811490       0.114587959164420       0.442184038138621     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.0618524399775       -6.97869044963294       -14.8713387956520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.99497661720782       -10.3630244258761        1.54907703095631     
**************************************************
     Configuration num.    976
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.424615073627191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92454026131155      -0.134565124225718       0.124851092577840     
  5.107088504549744E-002   8.00655489916667       0.168958963344948     
 -3.797386046529474E-002 -4.341133184103213E-002   8.07888209580448     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54476502465061        2.11508825141164       0.771933876432650     
   2.51329347293780        2.17630440536952       0.742762726506030     
   6.41897633118827        6.12572374243525       0.804491972936416     
   6.68511914478328        2.35783143014097        4.94082390077791     
   2.40262808408962        6.24476736214833       0.793195599766410     
   2.55468603466304        2.42852968744490        4.92753571359869     
   6.71500974793978        6.37531137480674        4.77800891643895     
   2.66932124861025        6.29708304878395        4.67255464706480     
  0.639533286401563        4.23654928344481        2.66780055732060     
   4.56532211115141        4.32269273471642        2.65833958236849     
  0.603206039441978       0.259459809166262        2.74298922228532     
   4.39597519295222       0.261938774072134        2.71786384789158     
  0.633976191829096        4.51670813245749        6.74151894511707     
   4.54060832535670        4.30718149816960        6.77082841151719     
  0.532966711102012       0.318845829917938        6.71837988030921     
   4.39608866316268       0.184951093331036        6.84383711080351     
   1.11252314570575        4.02071293451729       0.693391747940717     
  0.857243481984220        2.37590980777930        2.83768612736847     
   6.46332516288885        3.99638577417224        2.32852245560410     
   4.43555981643595        4.79680965920177       0.570884850695167     
   4.33123734907022        2.13092969970877        2.29512360638579     
   2.70170026620842        4.75647806761148        3.08538197700686     
  2.673530632398368E-002  0.462798947070194       0.618321998086163     
  0.364768994441044        6.28756115379566        2.62711340247910     
   6.66164340654240       0.474378857032306        3.35720130009433     
   4.80179131638258        7.87446405620353        1.02323353646533     
   4.66927524173458        6.15848207451098        3.25936318052908     
   2.34280738942126      -2.034023276977592E-002   2.20852782191888     
  0.477173076249116        4.70665617237140        4.78098319789106     
  0.909239323442550        2.19954695549425        6.68046923604540     
   6.66069025968190        3.98443105137561        7.31545131690571     
   5.01967138331189        3.97934502362009        4.98383906926551     
   4.10764365100042        2.30799775784282        6.88284114711656     
   2.63507554119050        4.50180851927035        6.28178362211405     
  0.838642964733277       0.186280556981426        4.80923614990862     
  0.325930060491085        6.41723334943397        7.08667752187261     
   6.24916467653514       0.854965392966918        6.62655272582976     
   3.85164762477419       0.404972177030439        4.65984852041414     
   5.08383107699231        6.36279523541211        6.37491649196133     
   2.61455817202803        7.86862844455806        7.21195399394290     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.494418416893     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.666094460732540       0.309165232800750      -0.346497855058165     
 -0.114593221557702      -0.466660484191243      -0.815789230644360     
  0.733273191366580       9.251221232175817E-002 -0.256808756402065     
 -0.149500399840775      -0.231623870637422       0.123489104355838     
  0.267346074536943      -0.109975738887415      -3.743210812872907E-002
  0.458194530893370      -0.574651620069220      -0.135265097618420     
 -0.534146527305424      -0.271121690100442       0.393259919348141     
  7.705002123618820E-003   1.28366458064039        1.45778396151815     
 -0.287854339040677        1.59146515120141       0.353149604860321     
 -8.524306639913506E-002 -0.883505842771027       0.733655003033236     
  -1.66408100572398        1.05237127220210      -0.220975596232106     
  0.560508968151140      -0.907609372300110       0.841037333450084     
  0.168815568613089       -2.05140326888928       0.473796392325451     
   1.33505243726705       8.457947626497225E-002  3.710032836228795E-002
 -0.244975578779806      -0.139969590423735       0.649176062721797     
   1.35002168498021        1.04592761458078       -1.13417126459969     
 -3.944182343595114E-002  0.966209871170284      -2.936553227290618E-002
  0.263463350868264      -0.284935071547890       0.430849883033368     
  0.233342292711934       0.269320808154244       0.579730874836144     
  -1.20843153931377      -0.192271122870191       0.144144218811693     
 -9.336826910736476E-002   1.38659828797481       0.206840112957997     
 -0.349701519645302       -2.28705372006816       -1.49729752815561     
  0.931669770711474      -6.701348150334537E-002  0.281005850080250     
 -0.151604033770123      -0.813951238405201      -0.712921011138915     
 -0.492360576913007      -0.114813569347250      -0.548386888718222     
  0.229367878656894       0.246700863629891      -0.107432472272258     
   1.37633229311199        1.78541158197049      -0.375843492362617     
  0.901228731712711       0.327583575291786       8.137938528219785E-002
 -0.866740708835990      -0.998778524049158      -0.470269318114931     
 -6.176246217076499E-002  0.382213036986926      -0.503952668366777     
 -2.945917262640770E-002  4.235054817908603E-003 -0.490070121854052     
 -0.123965161476294      -0.335928086093107      -0.891719048031371     
 -0.623408368123974      -0.245584098256194        1.10640793603317     
 -0.847850329675782       0.558772418593085       0.753844015524757     
  0.147010786514902      -0.325285926989571      -0.811283531878652     
 -0.331514402032614       0.524503283435581       0.259734580484109     
  0.518904175488995      -0.764673840471325      -0.119999472714561     
  0.524225886632890       0.734065032931630       -1.22560077191034     
 -0.846433787082613      -0.621188628181062        1.20854987252584     
 -0.183523781989823       3.055810127082242E-002  0.608671838013881     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6191226144924       -6.32699906793764       -16.1183460035854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.85538187690042       -8.99325453022779        4.69122355203991     
**************************************************
     Configuration num.    977
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.424615073627191E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13596358413265       0.180616265588083       0.139768951374422     
  5.139284051142542E-002   8.10948212601168       0.242843314398528     
 -3.730610171228080E-002 -4.264795681293358E-002   7.93681741849023     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39833064738019        2.39291425033691       0.575563242098396     
   2.33928671595630        2.26458902853478       0.525457439851291     
   6.37184368310676        6.26612057244790       0.719121447736520     
   6.81612976873707        2.70700229432519        4.65276940198094     
   2.50153250324517        6.34962796532575       0.563364773926903     
   2.67716742025419        2.61637110377218        4.66921437466593     
   6.73513694298031        6.80491344434104        4.75910129871061     
   2.63435581241000        6.72739287924256        4.48029491341307     
  0.485553195430902        4.41356834852137        2.56433351129509     
   4.45973316466570        4.55253519195779        2.67929960214488     
  0.391618075413302       0.369525187354470        2.38366931007361     
   4.47619767646138       0.565985309536633        2.44970763397995     
  0.447990869402900        4.39172417451347        6.49710468909833     
   4.40226680395368        4.51164467835606        6.54691759259864     
  0.462238016228207       0.306206013478864        6.42837611048118     
   4.46846680404456       0.350593796970439        6.41689301499563     
  0.876330029302934        4.21824541382309       0.591609580506769     
  0.923356174576813        2.58224583896617        2.93208013011457     
   6.39096833828217        4.31551592750168        2.18530007160136     
   4.29547697419813        4.89630548107419       0.688100748946232     
   4.13345269727292        2.44137726671479        1.90765965285861     
   2.73069545841332        4.99791180111637        3.08894870128394     
  0.148693481556103       0.680520033228209       0.312865274569984     
  0.151444420747590        6.51775946069420        2.24539421827067     
   6.44843749366037        1.00606100481590        2.85721400810197     
   4.80683068193684        8.20241068612905       0.574836182376287     
   4.74546924515186        6.93267575434377        2.92088089611512     
   2.50225510407625       0.231747061545856        1.81363252515849     
   8.12501286621231        4.96087583191073        4.78849295206144     
  0.871994773088205        2.52236589607206        6.16935972785446     
   6.54625919153066        3.92133268724825        7.07837123016033     
   4.82721936997440        4.08734515466849        4.47008681761534     
   3.99929521013697        2.39077512976145        6.72584566172161     
   2.58207847695107        4.87263310474491        6.11587150291608     
  0.620121934009807        8.02697743358513        4.51931727527726     
   8.07185883340793        6.37780068129883        6.92716735200694     
   6.60248422021837       0.903559658200587        6.05782708259422     
   4.06918929912036       0.639303425855424        4.50740405128010     
   5.01582354036437        6.50623750868605        6.35762692454369     
   2.37064147430164       0.114116425656648        6.45729353565398     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.759224696652     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08036897532954      -0.919963415721672       0.904932793385408     
 -6.714205296919397E-002 -0.138071113120368      -0.386804692613131     
  0.539125997683827       0.317678203392557       7.947061696618681E-003
 -9.327055343556856E-002 -8.511541210404785E-003 -0.443853994370156     
 -0.726541299701552       0.645193580731176       0.460777350368039     
  0.149094653008141       5.344932109652172E-002 -0.539440353677797     
 -0.387222544938504       0.676177785256522      -0.656417017729341     
  0.300701412810263       0.652371318503842       0.634576234381536     
 -0.273576255195261        1.41723702363088      -0.109727553211712     
   2.03781941553694      -0.649735043842770       -1.40779227750583     
 -0.138713547033827       0.278869493423766      -0.920629089338996     
 -0.127778559944531        1.58375598616979      -0.695494032505369     
 -0.119114073550487       0.186457776526497       0.663288953133419     
   1.54375681078405      -0.683625064804229      -2.026752702608982E-002
  -1.00463105075944       8.321157031347766E-002  -1.76900127801231     
  0.201787943581312       0.826314313729893      -0.182863135674752     
  0.477356536315499       0.257215622977192      -0.136743264283138     
 -0.590626154430270      -0.454517921159756      -0.219470007065356     
  0.409733174317127      -2.664011192829704E-003  0.695155855254487     
 -0.746583001466242       0.600959820766515       8.115619290196117E-002
  0.558133621425928      -0.257873417708184        1.17316804085163     
  -1.77332670262895      -0.755720790059344      -0.961138045987441     
  0.175166020859278       0.413180934483749        1.58348215051851     
  0.129788557064794       -1.57153650001898       9.696469586940762E-002
  0.918631580823351      -0.140818007863561      -0.175458226783983     
  0.477931326582539       2.584223471025700E-002 -6.648738197458968E-002
  0.739019025366813       -2.74851507568133       0.606210359403680     
  -1.04313978350159      -0.659188506992135        1.08588847892035     
  0.335043156444228       -1.00009869223398       -1.23892632912882     
 -0.237358865220118       8.574835643778837E-002 -0.189165495240281     
 -0.764568047162286        1.73829302960057       -1.71632750697878     
  0.147846583942159      -0.234999899278728       0.737173716209800     
  0.442474852038932       9.769195866101284E-002  5.848905214507817E-002
 -0.320575295796081       7.822353674850388E-002  0.626231596181473     
  0.329126436867180       0.417914984094850       0.569355232069229     
  0.382766286834586       0.874809882826870       0.420449102710174     
  0.311607866076449      -0.609820242173790       0.715613613618099     
 -5.992172723003474E-002  0.335466279070384      -0.298064316348063     
 -0.674264098055526       4.373158741859902E-002  8.398404874396864E-002
 -0.344711928854175      -0.863650165866916        1.00317118538591     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.2585291587548       -8.39135937738811       -16.8049709393811     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20905019404138       -11.6249367041228       -11.4873661173661     
**************************************************
     Configuration num.    978
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.445828051208064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13435028163093       0.181013942738039       0.130756776042250     
  5.142312699395837E-002   8.11256743515074       0.240635088502728     
 -3.735655192954134E-002 -4.270563098913358E-002   7.94755062685006     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38745555359184        2.40216965488173       0.573010742403373     
   2.34305901053522        2.27361655034847       0.531585257826465     
   6.37250447626351        6.26803906438964       0.685152934853739     
   6.80903765419201        2.70589380029268        4.63210389331769     
   2.49740077622948        6.33124541897751       0.549667019765899     
   2.67304387553897        2.60944941623501        4.66871874637008     
   6.72467235209558        6.81135959723385        4.75016184143309     
   2.63616267996756        6.73063880765889        4.48351458610749     
  0.462826424833305        4.43355582588611        2.56391800913452     
   4.46483829674780        4.53999317778069        2.68524671863991     
  0.371295619604536       0.388956081932244        2.38077305212045     
   4.46371137423526       0.565119031105036        2.44129029622590     
  0.470434285290283        4.39408463468689        6.48552154840428     
   4.41481926894483        4.50347597815649        6.54264816900873     
  0.445032092459312       0.305024714415812        6.45382926390463     
   4.46898304845606       0.371572792358769        6.44226401490640     
  0.911734201232104        4.22389012350482       0.581602573759903     
  0.899393870972448        2.52320692350037        2.93963839402205     
   6.41080821953506        4.26110639734064        2.15470172637056     
   4.27678278371511        4.90478554646410       0.682390415859446     
   4.12557973458167        2.45709453725940        1.92360586078268     
   2.80247107336858        5.03261553217439        3.08457224287355     
  9.017256822351140E-002  0.720482762820041       0.304537378284268     
  0.161896470039402        6.50873899241746        2.25702746616592     
   6.42839039087525       0.968702622283852        2.85501668960537     
   4.78234790966711        8.20832469969931       0.522975349101695     
   4.75790554961316        6.94845032921745        2.95448336372769     
   2.43997889903972       0.242181966668767        1.83003132790854     
   8.07078029586981        4.97947262602656        4.76450844488781     
  0.844344122441198        2.50230374046078        6.14003357691659     
   6.57751393762170        3.93631630960491        7.08223083911676     
   4.85776631000606        4.07446419297087        4.48029028524300     
   4.06035011932212        2.39832523470376        6.72068675386869     
   2.57116903607126        4.90628857330180        6.11847884937174     
  0.613201472138493        8.02732131786174        4.47583376707210     
   8.05972590988097        6.39563300050758        6.92561887262759     
   6.60024256509790       0.933231924274540        6.11609208486177     
   4.06882193586032       0.605796743622425        4.47589313119229     
   5.03910195330132        6.48634183740866        6.32395092752062     
   2.44338560706142       0.137054558132625        6.49231367723896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.557842227550     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15499784202015      -0.799181853065748       0.655270507824545     
 -5.322774207323094E-002 -0.276482366525324      -0.418955281324156     
  0.433426608221692       0.136017540662192       9.497815328299078E-002
  1.030939562912210E-002 -9.221930002484371E-002 -0.294605784678826     
 -0.732323678573096       0.786492561518956       0.509486793942817     
  0.229152474835800      -0.138511645503115      -0.582634483292051     
 -0.535025778398353       0.868712616216489      -0.796601525391833     
  0.298746413038887       0.924940517499930       0.647050388814916     
 -0.278251597212618       0.826028633407003      -0.154368285194128     
   2.94610175726332      -0.805105617868676       -1.64642673325351     
 -7.113798844982766E-002  7.898746774912227E-002 -0.987045100910229     
 -0.143340359629971        1.52296104042503      -0.487053358355120     
 -0.513425130657959       0.271300263690907       0.608286251946140     
   1.53075504822334      -0.507997786443765      -8.814355246146235E-003
 -0.536136620205469       0.122900412717810       -1.82500976848174     
  0.234002083850570       0.622266591382404       -1.24055412893018     
  0.471876526609251       0.301222974773189      -0.111678974525594     
 -0.514430439819630       0.212787974596056      -0.270789867288058     
  0.284126163913444       0.374923531509148       0.774203597037686     
 -0.458539389537318       0.525106441408818       0.154273396343777     
  0.405930992089162      -0.393661204962264        1.06886443059254     
  -2.76558503861909      -0.807138548565464      -0.769212758709454     
  0.503831733077916       0.172595017343242        1.94405097838747     
  6.177285390189935E-002  -1.33162735781786      -0.111530241493444     
   1.14035986363975       1.852665800322441E-002 -0.210739834130306     
  0.531431438792258      -0.158406333452895       0.800914432261244     
  0.701270561533098       -2.82294965845421       0.183712811148768     
 -0.744737371127241      -0.670954032999153       0.842994001393183     
  0.735969179863546       -1.31019656219872       -1.03264351334965     
  5.491645222021924E-002  0.352622342929241      -0.118455612025797     
 -0.732058626183196        1.75669134107081       -1.60309243928422     
 -6.985247227054428E-002 -0.198922490034051       0.442191090050470     
  9.187542060326701E-002  0.285183297610216       0.126761025291440     
 -0.334563458817093      -0.203380665518938       0.563061380190777     
  0.336096614214981       0.410547243877103       0.922558121935993     
  0.639641954487819       0.716570549461105       0.399049282871638     
  5.231885829647845E-002 -0.786661314615213       0.406505043707695     
 -0.163214382587332       0.738814127608588       0.264072837116157     
 -0.839122655160569       9.683371406794816E-002  0.450062288498024     
  -1.06378602082903      -0.800721138987158       0.846019220383898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8978273993028       -12.8551650856066       -15.3962187036803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.38089154133359       -8.88580158946286       -12.7327219937327     
**************************************************
     Configuration num.    979
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.445828051208064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13432816382771       0.182763504027412       0.119638561387725     
  5.143730974959361E-002   8.11350822481684       0.238901290346437     
 -3.740714332665216E-002 -4.276346656079808E-002   7.95831387102085     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37587856646936        2.41169703049731       0.571308916394342     
   2.34669179402085        2.28202253613596       0.537806016452951     
   6.37475085827215        6.27122436684197       0.649874661162174     
   6.80361499757445        2.70381322144896        4.60899044312844     
   2.49364781806607        6.31302139064602       0.536281359405927     
   2.66956478425186        2.60251831827103        4.66632986027107     
   6.71563293545828        6.81982367486594        4.73870197071949     
   2.63930192423910        6.73355353610509        4.48833149069435     
  0.436609302441441        4.45710544635796        2.56591983992024     
   4.48422088250139        4.52264645407487        2.68394739135668     
  0.350997005796621       0.408780752694762        2.37439498588246     
   4.45434272050605       0.571179733487251        2.42912343243058     
  0.491148356783646        4.39465276111049        6.47675289956654     
   4.43637178001392        4.49237309301448        6.53816983704890     
  0.425346044222794       0.306102232685046        6.46987524022569     
   4.47267245833029       0.394765969034555        6.46192418303037     
  0.954757566129777        4.23147659735674       0.569282449632464     
  0.863215904692742        2.46322475390240        2.94438882005540     
   6.43517129205721        4.21442081173761        2.13303339444348     
   4.25436418491764        4.92044857393784       0.679532443511820     
   4.11967644117083        2.47087012653981        1.95855142276144     
   2.83535468285823        5.05418717561137        3.07045921305505     
  4.075370495244558E-002  0.762817890758528       0.326232345293333     
  0.172197016783334        6.48181153118926        2.26841737994877     
   6.41938666252182       0.937907532575308        2.84688961793574     
   4.77044367624348        8.21091150173351       0.483253303204608     
   4.78114784225113        6.92119841307716        2.98593562483360     
   2.37147251276554       0.245860138944159        1.85647102492545     
   8.02802639601321        4.98038972341837        4.72057590755572     
  0.818773071342959        2.48510263449635        6.11238092290386     
   6.60040117266129        3.97352965312819        7.06109042050033     
   4.88915570805250        4.05723803065162        4.49988687976823     
   4.12367106423084        2.41333635849904        6.71581041654702     
   2.55178607551324        4.93557594600551        6.12693007847419     
  0.613213983826318        8.02959691593566        4.44567847872015     
   8.05888687063600        6.42627311413970        6.93403933857485     
   6.60180510531142       0.952299500190151        6.17351650415929     
   4.06763897546936       0.587665179006607        4.44448517368283     
   5.05006800880791        6.46406886398840        6.29568106998526     
   2.50031012936969       0.145108745401418        6.54121379845299     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.635641062378     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.10729531542646      -0.567079441436585       0.227646010254680     
 -0.124876217915114      -0.418945965359924      -0.380908157685782     
  0.380091162614554       6.016272636033907E-002  0.173898991610508     
  0.162851397779849      -0.217112905503907      -0.124331025502045     
 -0.864167487677785       0.937246084544813       0.578115774019642     
  0.225267082264142      -0.240809067765562      -0.675160014116636     
 -0.562199841708476       0.920691553596630      -0.893215869586122     
  0.320671444372907       0.978259050623292       0.531311651441124     
 -0.131157800718914       0.341460131028912      -0.209585905428827     
   2.86875859386896      -0.571953920982651       -1.48353207290495     
  2.053911654911750E-002 -0.196058300416903      -0.903832598335926     
 -1.907964384444857E-002  0.505452230481115      -0.152308625088542     
 -0.877952629544606       0.415789853584719       0.518145381798457     
   1.39985113312777      -0.273559313105374      -2.952024609878545E-002
 -0.281562087702980       0.153185003635883       -1.47750262049183     
  0.250817526742843       0.475785267769057       -2.09532017284579     
  0.355228897795081       0.246828510083199      -3.196422454972626E-002
 -0.372293976238793       0.742729981896374      -0.305158155042053     
  0.103977835001780       0.633641400186713       0.805021637587339     
 -1.696486756128360E-002  0.233911534473851       0.129005925629715     
  0.251210152875058      -0.504163519934008       0.858696921710102     
  -2.80802129326288      -0.959959463379210      -0.629451708923808     
  0.828381274270798      -3.870000375134479E-002   1.90904585908877     
 -7.120363920863759E-002 -0.938006402247234      -0.286693740851497     
   1.22978928725749       0.171475907969297      -0.240897570559725     
  0.588810635026112      -0.246031450970516        1.65449388867692     
  0.520420999793416       -1.93782853367822      -0.260230089388164     
 -0.330490773472886      -0.575599417128394       0.566866890802765     
  0.973478076546532       -1.38617229074584      -0.686269604026927     
  0.296999467757798       0.514693992160144      -5.128397974064103E-003
 -0.674513355988744        1.47626204996801       -1.17644820163695     
 -0.364501390305877      -9.240731290210312E-002  2.705518190354132E-002
 -0.223267142786926       0.312906357163883       0.236178357988794     
 -0.232490300748475      -0.467272147164691       0.481803550761724     
  0.274700106591611       0.375194590348461        1.03087144908297     
  0.838128557802006       0.440610312772042       0.231765173310593     
 -0.283380827869358      -0.847974317076268       6.295077063877062E-002
 -0.252218974788214        1.01037443181957       0.733572141298867     
 -0.923540960194655       0.188475402295887       0.714302938770966     
  -1.36536962463467      -0.640163132635177       0.593200503592747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.4055074072063       -21.6398692660615       -17.2085923881460     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.68108767536696       -6.61371327716531       -12.1406618322814     
**************************************************
     Configuration num.    980
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.445828051208064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13431514283339       0.185029313710724       0.107848078294134     
  5.145273226474377E-002   8.11439281972040       0.236823754091696     
 -3.746029695133680E-002 -4.282423124501653E-002   7.96962222528135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36112127825108        2.42037707255674       0.570487681868893     
   2.35011417906663        2.28984746101260       0.543175481060171     
   6.37755810206694        6.27566387655998       0.614600674793136     
   6.79911616738056        2.70151464569175        4.58504609155404     
   2.48824056060892        6.29761380229285       0.522830566628500     
   2.66687014020374        2.59654328104560        4.66254006397164     
   6.70599560915136        6.83079869078090        4.72618950228042     
   2.64256319691315        6.73879135056968        4.49537566850597     
  0.408003758686717        4.48222574134976        2.56669644724435     
   4.51717329407905        4.50477245823942        2.67587309529510     
  0.330373224997849       0.427250186359014        2.36433489202059     
   4.44597283277853       0.579028728249752        2.41589427505884     
  0.507460183719572        4.39595344338393        6.47157501869325     
   4.46333517125426        4.47879575793569        6.53270120674319     
  0.403093943338898       0.308510620060512        6.47784483739823     
   4.47880235606817       0.419550777622382        6.47141501587612     
  0.999611626624760        4.24340632316436       0.553912989690849     
  0.820312900337809        2.41638217596366        2.94715467144704     
   6.45917887951255        4.17516301219814        2.12329139295508     
   4.23183532891413        4.94039373822868       0.674651223014656     
   4.11747782160853        2.47681133799037        2.00799168222271     
   2.82844845904553        5.06129503107981        3.04443554130173     
  3.707687475145151E-003  0.806459287858717       0.373516481976006     
  0.181701927789052        6.44563714738039        2.27438170751737     
   6.42367012902318       0.914262795527636        2.83431506759036     
   4.76373276663416        8.21002681583789       0.469357073346632     
   4.81450981995012        6.86240751479368        3.01077838855994     
   2.30072748281136       0.241716043105426        1.89176607487941     
   7.99610227651034        4.95627004887734        4.66081757140622     
  0.795496444363655        2.47665113492761        6.08307648474657     
   6.61351245793375        4.03069011730968        7.02054052262298     
   4.91783267889948        4.04135704293661        4.52726004088138     
   4.18320210564827        2.43884382978982        6.71393598931312     
   2.52838754015413        4.96111617269846        6.14351008635814     
  0.617106241031625        8.03528197667617        4.43133444704713     
   8.07407475835967        6.46320005317723        6.94749094760754     
   6.59887854495346       0.959539979725314        6.23043120995081     
   4.06176454112740       0.587941994169228        4.42233161055149     
   5.04670762129273        6.44161904539829        6.27289857446043     
   2.53359496616444       0.139789066174669        6.59934463239601     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.925373062804     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.975798951615092      -0.347226662452851      -0.279367694177607     
 -0.245410634502495      -0.537748074947827      -0.308577386659020     
  0.332735343860266       9.948369206692023E-002  0.215745099888442     
  0.351492697959368      -0.372497371462056       7.549569185873316E-002
  -1.06093166208869        1.12879251779442       0.649117841853717     
  0.152056809173790      -0.209499812380186      -0.773858727062181     
 -0.418811129886355       0.760070462831971      -0.918329539699068     
  0.323340729206629       0.787607395950932       0.312347969526883     
  0.190882526401911      -9.100015963562486E-002 -0.242019938114638     
   1.81590718581074       3.796574286003962E-002  -1.01189879474254     
  0.145354239216361      -0.450544442533293      -0.596916260259977     
  0.198968364925914      -0.697927283471269       0.170230305672948     
  -1.12239458155351       0.515831832949452       0.404608974206627     
   1.22177307424665       4.021397211427621E-002 -4.197871707723866E-002
 -3.899794183518930E-002  0.169544416018563      -0.962845104624753     
  0.238751665544840       0.257646695241661       -2.20312283986336     
  0.143820256052494       7.063110953254528E-002  0.173503065530524     
 -0.212703594853420        1.12101797674830      -0.367848366491386     
 -0.122828416378580       0.801837971310904       0.763471230423513     
  0.552702066801181      -0.215786274086732       9.278138186556914E-002
  9.546539643052966E-002 -0.520402094783823       0.578053318984072     
  -1.97286093343517       -1.22119185875357      -0.521420565948803     
   1.09716830319372      -0.193365006179517        1.54804509201332     
 -0.274611845170002      -0.488283889007871      -0.427956942033700     
   1.14431851470863       0.267393380438011      -0.244246468109104     
  0.615755634700912      -0.194254277028455        1.96827289367631     
  0.275925343407048      -0.833577377871784      -0.564588741626561     
  0.128627422907237      -0.394689491105245       0.287894848049429     
  0.985737475972499       -1.11299118302592      -0.379234221550442     
  0.472029902613770       0.529685990833035       0.171459599843319     
 -0.578397415941620        1.01129426637832      -0.567942523064110     
 -0.694208615745748       4.830836218542284E-002 -0.472488080035231     
 -0.533186456027104       0.274786942670673       0.360244012177701     
 -9.088186913346588E-002 -0.690174295769042       0.338120063119096     
  0.159042835569331       0.313355124872324       0.952838303130636     
  0.879635423323611       0.199426100064422       2.147950437909468E-002
 -0.609929704391578      -0.800424360284252      -0.288637846441149     
 -0.257598652124228        1.07650952522898       0.970793380829112     
 -0.903411698167557       0.247149024441716       0.846226960399999     
  -1.39705960482935      -0.380544505507363       0.284633480316102     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.9803334620346       -31.1189042259043       -23.4125208593654     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.84013978051998       -4.91086380569523       -9.41702117920495     
**************************************************
     Configuration num.    981
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.445828051208064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11640472057775       0.182217562595389       1.389544371523734E-002
  5.146631299609215E-002   8.10538507988061       0.221407738734577     
 -3.778997416099381E-002 -4.320111488494742E-002   8.03976055924445     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20572655602965        2.45259991920054       0.534455185368104     
   2.34785402989370        2.32665681493857       0.559560051865743     
   6.41856965188747        6.28613351343216       0.372526217278765     
   6.78271771560280        2.62362828395208        4.38739595590811     
   2.38702957781922        6.24826804321996       0.455199141804787     
   2.60911086578883        2.55500344803288        4.57443072348993     
   6.61683857452520        6.89399162727599        4.59835192245266     
   2.66685532444088        6.74778585717292        4.52014549734100     
  0.380141487499788        4.48753860096052        2.50427691233182     
   4.69785683792958        4.45779090573666        2.57400285647436     
  0.271882385683048       0.498716668759955        2.42708916338764     
   4.44731302913827       0.421845568304076        2.35061571107670     
  0.484259914561263        4.46790178112275        6.45757642908051     
   4.70130099864385        4.45961508645719        6.45683051988366     
  0.328988288692030       0.352139496152193        6.45449513859157     
   4.51281040746887       0.516527733669389        6.41021949194169     
   1.08427252171949        4.21578745226188       0.614750544904279     
  0.598911424251765        2.70626476666470        2.84759553232356     
   6.52069958524305        4.10506068071276        2.19601691174524     
   4.50753139255484        4.75214402957051       0.497240405621218     
   4.12039212445713        2.41394795195215        2.32680570472376     
   2.50963620759428        4.67283005800633        2.86854423553621     
  0.125245827746804        1.16537535942310       0.515320933115631     
   8.11923864329056        6.54855069781669        2.06107843236281     
   6.51536554833857       0.869874677919511        2.78068450632573     
   4.86635846616430       0.144832286751770       0.573990074091934     
   5.05404058862560        6.43026068781068        2.98418389145838     
   2.21996140825155       0.115017135651566        2.14112321789737     
   7.98405784724105        4.76148738051416        4.39363137992397     
  0.746441535317668        2.42208203629317        6.06297671119174     
   6.71410744461587        4.50466369280973        6.77824123184880     
   4.74192322976865        3.99373565609441        4.51329106578694     
   4.26409235900826        2.60052801232826        6.90688965496840     
   2.33163723878574        4.84700480215524        6.21163221657730     
  0.592207470200466      -5.911046035501436E-003   4.44063885913620     
  0.250015398122086        6.49417105951202        6.91354142371086     
   6.39522026450660       0.727003501168971        6.32284124972261     
   4.02501510611982       0.754157261951341        4.46566479246059     
   4.72473306578088        6.40231858979277        6.24499601591644     
   2.26400577703312       0.173522072207162        6.86824493345592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.309573981802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.248934977130910      -0.570382293369968      -0.518354952233827     
 -0.368956170758636      -0.663171337208934      -0.108510808384745     
  0.428291044742066        1.08672922167970        1.09154049633830     
  0.247832422990198       0.801065438289656       0.789584498347731     
 -0.349316557627993       0.453263963301187       0.193593276151899     
 -0.446603895657626        1.47617843192533      -0.704096644334590     
  0.679976581297181      -0.940388148583285       1.956814681012021E-002
 -0.291917616897929      -0.946768875942634       0.222333592382861     
  0.852654648302158       0.631967275953862       2.837931967151198E-002
  -2.47403502938411       0.249352630009229       0.207732900399179     
   1.57416723030230      -0.857774048567141      -0.775588114214340     
 -0.230866881099872       5.074823219839290E-002   1.68805502188104     
  0.139509501908605      -0.149040451979471      -0.141960901089269     
  -1.71331802580585       0.129237549538202       0.129582052700161     
  0.690443610964920       0.867467948418403       0.969928817823122     
  -1.55864828205604      -0.454772048276654        1.18260829102124     
 -0.828919256585457       0.649357088861853      -0.333398763715269     
  0.880965191005224       -2.35165378333414       0.423299015494591     
  0.541230231181168       0.203390484746565      -0.208307211488132     
 -0.429329804700101       0.460166774329578       0.151621682379843     
  0.347607208172249      -0.275087463148402       -1.11718747896585     
  0.365833124425352        1.04702288437241       0.228445638119806     
  4.635400004160738E-002 -0.534951376932502       0.193972434749781     
  0.263069225663652      -0.160547843193529       0.367198294158455     
  6.798927004371350E-002  0.107469367958243       0.242199653429465     
 -0.101813794522297       0.240525177661310       -1.40403749813378     
  -1.18509662995611        1.01210176996976      -0.289527842717152     
  0.342973274936800      -7.272643584756246E-002 -2.653535536247283E-002
 -9.941175100081141E-002   1.37058484669051       7.454705040156855E-002
 -0.490992415515015      -9.432199128739677E-002  0.117397942043229     
 -0.126941911388191       -1.02775488677484       0.445714545073083     
  0.280569097796066      -0.118489943037871       0.346237677149200     
 -7.838867789893661E-002 -0.512832855506910      -0.264545060225658     
  0.520128884289843      -1.473940884076980E-002 -0.276031943199126     
 -0.315062443325998       7.779595167307313E-002  -1.17056306687266     
 -0.460569189092695      -0.330553663353542       0.281825781364487     
   1.54070096943991       6.578759731859235E-002 -0.798541510595497     
  0.356335728970932       -1.35627387263121      -0.806607187718125     
  0.153526490679220       0.482069130591760      -0.222026026009489     
  0.972578021143697      -2.738398629698437E-002 -0.214007456173453     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.2728560898181       -43.4092613412260       -47.0263694726094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.81914318080931        2.08245828796526        8.48229139518716     
**************************************************
     Configuration num.    982
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.445828051208064E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11143926901930       0.174172221383370      -4.752375208083318E-003
  5.142100299471278E-002   8.09421397992148       0.215610772215493     
 -3.783451193006102E-002 -4.325203001048124E-002   8.04923590309218     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15771873391343        2.44323500912375       0.525067975841166     
   2.34598690285776        2.32211634693029       0.563243795102735     
   6.43705802268080        6.28210014694750       0.331133286806708     
   6.78383846145248        2.60132192967183        4.33999614399943     
   2.35229735377586        6.23968335269412       0.445052236822817     
   2.57567734113956        2.56477699388140        4.53649969811086     
   6.60239423510009        6.89045425103945        4.55778779447175     
   2.67202151908314        6.71817363902922        4.52767675410179     
  0.433993514802350        4.45526958592462        2.45698219139889     
   4.65463870341649        4.47091873007664        2.55735418015415     
  0.320744450587704       0.478647009287008        2.49203122877131     
   4.45834897763866       0.338651918107490        2.37689259279331     
  0.453039968437658        4.48471037751583        6.44514344117661     
   4.71998737386560        4.49222371904221        6.42520575529455     
  0.352186077997381       0.382235048485678        6.46967436729793     
   4.48867544297385       0.507201550312465        6.42896601012622     
  0.979288602376008        4.19604604069824       0.616436274622289     
  0.645938727885581        2.64495635605481        2.83994445532414     
   6.52140838398755        4.09147261110361        2.16801299477804     
   4.61160439756747        4.66398432038575       0.412225969762078     
   4.15486726696690        2.38129066152286        2.29624032816108     
   2.49174925386211        4.62006918564180        2.87298574813373     
  0.190978925556526        1.25761462806013       0.418186849373680     
   8.00941415907448        6.60058532285082        1.97842194778955     
   6.47185071266558       0.878944689088188        2.82745061500892     
   4.90099344298500       0.212047139254886       0.537955683578986     
   5.02112563061246        6.42551199279675        2.94810981080578     
   2.35894659504746       7.570214098137644E-002   2.19264001190601     
   7.98474632680823        4.87898223581314        4.46101159424011     
  0.689507854425489        2.35540666108381        6.11328784018672     
   6.78062513452170        4.48248300252981        6.80775755753354     
   4.68370566189450        3.96828844572152        4.50737858497785     
   4.21471192627987        2.48750728462924        6.99129778180303     
   2.33056485905679        4.77238730351688        6.16322168944243     
  0.572201969621901       1.819775080057048E-002   4.44248722182732     
  0.302713541428143        6.53357783560887        6.93006075814504     
   6.43379132441722       0.635341822958899        6.20382521707701     
   4.10266926712912       0.672650003313400        4.39870522036910     
   4.62337795388331        6.51908280847743        6.21956873393652     
   2.24220362313686       0.239686368329140        6.83317189479216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.264318600355     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.316473147066125      -0.404176644645328      -0.429601990502555     
 -3.074533636118521E-002 -0.649943780763958      -0.337383692244264     
  9.149182942356053E-002   1.12218468417467        1.03623071547960     
 -0.188051323704506        1.01213517675128        1.11128513736909     
 -0.229456353925404       0.534511843620473      -0.240020072916158     
  0.238889691250593       0.789545200207947      -0.246774732120496     
  0.486830291107195      -0.573547802002183       0.290463157288340     
 -0.176398902916682      -0.825180657604999       0.452585773267906     
 -0.458380110935902        1.07879175619651       0.850214602148328     
  -1.43258890071043      -0.385317006924805      -4.950825824007150E-002
  0.782750215918747      -0.555267642095336       -1.54860089007760     
  6.247761964758180E-003   1.00421643657171       0.717037587387167     
   1.15925837480597      -0.444826674334246      -0.420165714946360     
  -1.75671784935794      -0.596014241833589       0.243908579030810     
  0.221064601038225        1.08190135769006       0.676407721774054     
  -1.02383012910708      -0.327944331389740       0.592883679805624     
 -4.191339541202144E-002  0.990370285678217      -0.730382652637596     
  0.637186004238903       -1.51964088502253       0.580261253087921     
  0.186016623025856       0.251900514783130       0.356605189092077     
  -1.00371452507441       0.920977463622568       3.204911680052103E-002
  3.600358353531352E-002 -0.326812765096442      -0.826228306635439     
  0.609593144358172        1.16574000731570      -0.175941114522639     
 -0.171014144114056       -1.26010417184698       0.569854322438037     
   1.28593876404542      -0.511029724542398       0.846056185873957     
  0.732786896441241      -0.286598062118286      -0.325905798058651     
 -0.210096366427013      -0.295859802631577      -0.297525657363675     
  -1.18959362823466        1.01732979792584      -0.323257905452839     
 -0.457067472552676      -0.278866649594643      -0.303763705644268     
  0.284683228932684       0.322623635717621      -0.736086714604100     
 -0.271167081305451       0.205011584824648      -0.672209314348522     
  -1.48543777348292      -0.774652392983889       0.186852125309563     
  0.548099008743717      -8.002685927089984E-002  0.875191291172991     
  0.208596058331529      -0.132007110748251      -0.949032437931118     
  0.212568423445222       5.189819566395622E-002  6.522235113885329E-002
  9.698087653275547E-002 -4.706884639038221E-002 -0.521985684286757     
 -0.265968612917036      -0.258015734467316       0.459761878679044     
  0.999149746460553       0.310994328500368      -0.364335319159857     
 -0.361799777734687      -0.621124882171692      -0.524783956846111     
  0.330916616640505      -0.213136839747230       8.017616790654668E-003
   1.29402469033871      -0.484323726608920       9.924448191691049E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.4428307541935       -51.3500310252452       -47.6166069019007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.06961119762358      -0.687098374568237        13.2749418346038     
**************************************************
     Configuration num.    983
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.455125615281429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10947338841179       0.174789272343007      -1.101152973949717E-002
  5.138875927890291E-002   8.08746689538762       0.213154967181730     
 -3.783876167930168E-002 -4.325688828067684E-002   8.05014003089634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13596613537121        2.44048787982811       0.522916174028049     
   2.34475541903727        2.31921038491888       0.566157895837097     
   6.44651133499131        6.28473137404216       0.317123527612635     
   6.78596897092580        2.59688991529756        4.32059779783581     
   2.33479120625877        6.23611943544475       0.440445512594061     
   2.56006640747357        2.57196784159979        4.51684487314484     
   6.59735319023789        6.88817006160779        4.53835983084304     
   2.67487180276880        6.69944454623709        4.53168286165571     
  0.457563501165300        4.44859925144224        2.43963801151476     
   4.62609949617074        4.47799535263816        2.54885583787575     
  0.352333737801301       0.465105498198931        2.51125219360512     
   4.46475978007153       0.307525053995385        2.39646421057363     
  0.444292327233921        4.49339399713765        6.43482178819903     
   4.71822221645660        4.50734638382766        6.41212921232974     
  0.365048450264106       0.403379826437583        6.48131798013042     
   4.47130452808800       0.499434092690423        6.44350390758530     
  0.924848424085982        4.20798254824931       0.600497658822454     
  0.686266509262966        2.57447898140057        2.85907093104577     
   6.52036691164613        4.08563551295305        2.15375232598653     
   4.63835156930985        4.64067494497996       0.373252630945628     
   4.17302447003681        2.36758132951454        2.26551216796150     
   2.49621058022134        4.62173660171918        2.87747118701963     
  0.221013136447294        1.27592112519751       0.387686322809967     
   7.98293157592342        6.61844126451237        1.95840946314108     
   6.46651088871480       0.879655973386400        2.85020862792729     
   4.91350751375896       0.242343756088249       0.505271238017165     
   4.98237039875382        6.43584552535977        2.93743612396428     
   2.42164145359747       5.544624666816665E-002   2.20599459068821     
   7.99288249081015        4.94863760335831        4.48087806124025     
  0.655142331468578        2.32427875205319        6.12653195185265     
   6.77653950988267        4.45152774319786        6.82792469694956     
   4.66663330298077        3.96127004115428        4.52186846202854     
   4.19371351511270        2.42914741631579        7.01095419542596     
   2.34319982985615        4.73974753125285        6.13297338094378     
  0.561693586811708       3.280686428247929E-002   4.42679106114722     
  0.322971746725049        6.55265094659662        6.94503078588999     
   6.47087001126478       0.602456006132051        6.13404916503015     
   4.13598237857824       0.623241958921359        4.36109371434968     
   4.58171771366432        6.58250610252705        6.20493237455492     
   2.26155730404009       0.267593281503441        6.81407737946419     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.208563594868     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.440962167321639      -0.250849141215505      -0.378426389475584     
  4.162547515241839E-002 -0.518554402619852      -0.405910368824439     
 -1.975570078403314E-002  0.993708523479102       0.956617514315087     
 -0.280527096239112       0.985736859225981        1.18395367074670     
 -0.172360751631583       0.579698050300877      -0.283412612808413     
  0.454100241850867       0.547516866560252      -2.374253812403166E-002
  0.451405373249002      -0.315660153813530       0.378095257280486     
 -0.259694806754688      -0.759323173373638       0.431024310138932     
 -0.912066997269681       0.825307063557763        1.14653011897983     
  -1.01697922487974      -0.575727483661100      -5.180745382913545E-003
  0.472542624552980      -0.445110635307475       -1.75294199132756     
  0.149484049316273        1.45079740382454       7.622118442607557E-002
   1.12848872170283      -0.583829326230938      -0.364541298660748     
  -1.64539976391347      -0.698525920251617       0.260163364569383     
  0.122448584129225       0.985590706852373       0.400914730595896     
 -0.701070799781674      -0.263124599950625       0.300638426446359     
  0.431078578955978       0.828318980343870      -0.871780395670926     
  0.465672313744768      -0.520709957015343       0.335174969290086     
 -3.737219581251483E-002  0.252698104206216       0.564811382185951     
  -1.19532006728823        1.02416556792653       0.116183959302985     
 -0.130127854061681      -0.192162995307728      -0.573817681247503     
  0.765471990118198        1.06881653405501      -0.339996337519089     
 -0.272940534806455       -1.51207271691430       0.479563881400848     
   1.52638142341587      -0.502375520898873       0.957834445599157     
  0.631917476756692      -0.454418459857091      -0.612802797211300     
 -0.227202767621844      -0.610764752534487       0.217178982096679     
  -1.05168951148135       0.710158872143044      -0.388142644631820     
 -0.673563078662603      -0.344201978376415      -0.464432588829335     
  0.438907675502867      -0.163951772056882      -0.794190597279874     
 -8.917924310943796E-002  0.495311096995764      -0.961677953370865     
  -1.41707119638502      -0.533581818407061      -6.142205881679032E-002
  0.624800830233349      -6.395820571830114E-002  0.677910055676853     
  0.257587900752299      -6.349491320342980E-002  -1.10680930506438     
  6.623906575963544E-003  5.281727480686506E-002  0.228528826747647     
  0.385855973273266      -0.217420417561148       9.913023768611955E-002
 -0.156582541294258      -0.307412957883340       0.502493132427662     
  0.543700130358936       0.435221564225262      -3.515458444007757E-002
 -0.546813211596333      -0.213778732267968      -0.204002016772853     
  0.403793073778756      -0.548187402083559       0.200996373036922     
   1.05185732790195      -0.565101529938338       0.148655714795244     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.3342471914656       -50.2417128069049       -45.0342959353291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.45803739253006       -3.07014090261692        14.7604713538865     
**************************************************
     Configuration num.    984
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.455125615281429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10742176412423       0.176076852360964      -1.773139860170558E-002
  5.135557878801709E-002   8.08020300612738       0.210182481485362     
 -3.784446793466367E-002 -4.326341161388614E-002   8.05135402820169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.11452880864177        2.43801665062228       0.518592953461725     
   2.34471649695623        2.31426657597951       0.569457236794241     
   6.45616805341494        6.28866074560122       0.304982756424767     
   6.78808934535911        2.59406261266692        4.30347500955501     
   2.31752708372708        6.23263922776234       0.435007762534419     
   2.54421239066694        2.57916458017196        4.49790816135237     
   6.59338231614210        6.88509910896059        4.51902404386997     
   2.67861694419422        6.67870407122668        4.53617863927646     
  0.478552822372082        4.44528588027110        2.42665170607173     
   4.59256497565632        4.48118114694821        2.54219758750221     
  0.384648684113242       0.452362143168895        2.52489607442556     
   4.46989493699396       0.282930136225213        2.41645848508454     
  0.441477199406071        4.50120977711788        6.42426910521619     
   4.70905696593655        4.52086180153876        6.40157675271236     
  0.376208011172034       0.428059159430200        6.49496719051155     
   4.45163128222186       0.491379752368084        6.45700014538698     
  0.873691789902295        4.22900398308419       0.572859824333761     
  0.732095515965004        2.49014316772659        2.88897642116686     
   6.51487120384002        4.08664114117353        2.13939913591719     
   4.64901770314464        4.63172259266730       0.333623991271080     
   4.18842076185012        2.36076378582935        2.22762393645670     
   2.50959601187301        4.63657553872708        2.88148330006504     
  0.242971428546898        1.27666837562327       0.372197116342559     
   7.97452310726847        6.63381906726467        1.94708665796681     
   6.47109671181063       0.877058185022012        2.86398837162206     
   4.92274544846935       0.269574061199196       0.470157481598473     
   4.92541651511644        6.44775160001978        2.92264623385472     
   2.53087383870165        8.11110186119751        2.42287359467507     
   8.00811313814193        5.01708394477285        4.49047118052046     
  0.618987581168436        2.30039584206484        6.12622662720960     
   6.74651442785116        4.41087453529777        6.84919928580417     
   4.66373601301316        3.95867370748476        4.54597380187009     
   4.17410616249694        2.37148876369133        7.01304931957089     
   2.35800914168647        4.70855923985222        6.10442590397995     
  0.553409891749053       4.296240507688563E-002   4.40716275132935     
  0.340518737169827        6.56569038649557        6.96853106751141     
   6.51189334767088       0.584119560122681        6.06189993782404     
   4.15913695188286       0.575455693337291        4.33034947282547     
   4.54479326497864        6.64159861419107        6.19397330038528     
   2.29410137263902       0.284690995253892        6.79423212275371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.053938691555     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.606422232588524      -0.136191884293836      -0.391216026792622     
  6.137241130210656E-002 -0.475448320111535      -0.538614100321225     
 -8.098531036143540E-002  0.852536625536241       0.908020074481959     
 -0.338603563088856       0.842700785217910        1.27183680663238     
 -7.632878887198673E-002  0.725143968564825      -0.262102181034414     
  0.672951203435833       0.295911660173181       0.287749827716620     
  0.388459525656910      -2.532075942093599E-002  0.381661541571118     
 -0.400583062255612      -0.585779389693335       0.346143624513646     
  -1.19809615239634       0.646849213746876        1.26704788978656     
 -0.580558809799642      -0.636610095956072      -1.392263625423273E-003
  0.231631575213133      -0.400178433225940       -1.95998935198292     
  0.239925288946126        1.90511768513888      -0.500400925825380     
  0.687672626432650      -0.749123715590158      -0.154194944395787     
  -1.46968120050428      -0.793817800010555       0.350795210565657     
  9.731975932057603E-002  0.611366783915926       0.131626660264606     
 -0.459153933543729      -0.136303788599718       0.101299468272986     
  0.782033497096734       0.581352431530956      -0.697449477280676     
  0.256689213390961       0.331673341648198      -1.915550823748960E-002
  2.394800357042544E-002  0.298411272079376       0.728367103031939     
  -1.35125902462679        1.04872567571021       0.144257395732427     
 -0.264818987257931      -2.215161066343891E-002 -0.281375503748967     
  0.535674123877423       0.842880791992158      -0.474259011007937     
 -0.304178705901636       -1.54325332392157       0.558348926195202     
   1.58828663537723      -0.396894054304559       0.999224519765551     
  0.291479353534492      -0.584685314424888      -0.833724656807038     
 -0.171670616310244      -0.920639843249033       0.608670319150585     
 -0.730028236797211       0.271669987998919      -0.344933684278298     
 -0.796184659257372      -0.353308175630746      -0.613337872140428     
  0.580138335223890      -0.609751165455895      -0.901740884845587     
  0.117494301432600       0.861405541716046       -1.12997496937772     
 -0.977968542365189      -0.230337417812771      -0.447796723187578     
  0.639928838053659      -4.440012279138876E-002  0.427646567014448     
  0.260108405483971       8.275090951116436E-002  -1.10133652801165     
 -3.494641324675000E-002  4.146282591233703E-002  0.372700324305373     
  0.645204058444357      -0.440375496200704       0.489876923314168     
 -8.875884885770692E-002 -0.338555223058742       0.470888016855333     
  1.824596559197410E-002  0.518014617735339       0.283850754618292     
 -0.630691986839310       0.174922062043623      -1.471461557327981E-002
  0.516605641149994      -0.938111576474325       0.362505289995455     
  0.710103804759132      -0.563043950126863       0.201587365889534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.6949365403184       -42.6419255091037       -38.5448960617868     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.74005362282011       -5.60089863742834        15.4411819989898     
**************************************************
     Configuration num.    985
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.455125615281429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10499032835287       0.175596521602678      -2.351673281739550E-002
  5.131050351390151E-002   8.07070028578847       0.206651367175066     
 -3.784136667663783E-002 -4.325986628719356E-002   8.05069424018973     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09374006455822        2.43383975211566       0.513111563536625     
   2.34429199616709        2.30755069149717       0.571493206958164     
   6.46660074529559        6.29082742876548       0.295279325294830     
   6.78995661591837        2.58979585039662        4.28891491333498     
   2.30006641780243        6.22835241954966       0.429097126135547     
   2.52820589353928        2.58373424219740        4.47916050855211     
   6.58976233745259        6.87940533471631        4.50087985093408     
   2.68123459886833        6.65495345611194        4.54042492086634     
  0.494218271567787        4.44338983057075        2.41925387594780     
   4.55474588780577        4.47821813172507        2.53583498467720     
  0.417035204150464       0.438029799048737        2.53072354899870     
   4.47493141647728       0.265540870462052        2.43224522503500     
  0.442636733570683        4.50335899381715        6.41426226995040     
   4.69438263168993        4.52725948072634        6.39196766716466     
  0.387634755224453       0.453172308908694        6.50729928221025     
   4.43170932053715       0.483429315732949        6.46951077771264     
  0.831131682938922        4.25609868505753       0.534858066478276     
  0.783647111271882        2.40699603942879        2.92378320031366     
   6.50708172054258        4.09192795039835        2.13666759232745     
   4.64210494981828        4.63270280535048       0.294924618223105     
   4.19877435440346        2.35735080808867        2.18410731243818     
   2.52414322890650        4.66217061589021        2.87805792701769     
  0.260204814300362        1.25790210408579       0.373600198938628     
   7.98934183724493        6.64593759642651        1.94918149476883     
   6.47961699420470       0.869144697652401        2.86915434545717     
   4.92855505050454       0.283543255962027       0.442837573876082     
   4.85972125421329        6.45616709240726        2.90211776246919     
   2.57702361733018        8.07210380861655        2.41597893383506     
   8.03185856335980        5.07659831977767        4.48947771306493     
  0.586215272880263        2.28899070427987        6.10415728010199     
   6.69836799912674        4.36137302650861        6.86375913314809     
   4.67216161482809        3.95482966733444        4.57535301587446     
   4.15837220102727        2.31694849412667        6.99616469151479     
   2.37779624815794        4.67415848181109        6.07825780236852     
  0.556064961481474       4.534245401548111E-002   4.38745417324903     
  0.356173909734991        6.57278797875039        7.00092849933740     
   6.55031187208829       0.574558045111969        5.99202940344868     
   4.17011317435551       0.532563377578833        4.30217149632865     
   4.51563687356446        6.69195045287198        6.18863870748277     
   2.33765688992436       0.293644349271961        6.77606208415209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.875836550927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.792192994962168       1.049624733054205E-002 -0.392586130469843     
  2.174528398247498E-002 -0.365476329327832      -0.697740747689887     
 -5.211432524558235E-003  0.696137528076876       0.999823686912846     
 -0.342692500590197       0.746890367297198        1.33336978492709     
  1.222576871678319E-002  0.791620666919636      -0.143044459565874     
  0.907628474578380       8.779026626608660E-002  0.664013005490174     
  0.323485669839303       0.119391762844620       0.300120038062393     
 -0.554577471737686      -0.435797554641190       0.233416949530743     
  -1.27061035922583       0.614248544154132        1.30821110418889     
 -0.117122841275106      -0.585565870876784       3.934932346396223E-003
  1.692994063330508E-002 -0.396312945148152       -2.06637773042362     
  0.186012892955931        2.25371749588637      -0.947814012506128     
  0.207586418434955      -0.876418426749467       5.739810756067516E-002
  -1.32090345973242      -0.850313810433982       0.548275521721575     
  0.106192161299848       9.276862967063522E-002 -9.776478976980324E-002
 -0.301761628326305       2.763344557668007E-002 -5.198890400137721E-002
   1.07478260384959       0.278517375127222      -0.729770445627873     
 -2.516584928285536E-002  0.538134730192575      -0.381856480878127     
  0.131347692915406       0.260305050409619       0.726235165111188     
  -1.43500289901419        1.00207986758310       0.216913021414156     
 -0.369040222827093       4.261920002562173E-002  1.879339751890604E-002
  0.194600783097543       0.504800916270156      -0.557543564719072     
 -0.291991894167365       -1.39015968719321       0.752222607008018     
   1.38686996193055       8.726044945969046E-002  0.906217834512706     
 -0.135279321051473      -0.655646128398002      -0.986374262697734     
 -4.698586824074832E-002  -1.11789692451784       0.807917847946830     
 -0.299832624079700      -0.132643973234531      -0.225685604749235     
 -0.777034662703662      -0.254140457607866      -0.703938466315414     
  0.654697764168652      -0.947956867383096      -0.667710238472149     
  0.288593708579374        1.09766995025075       -1.08497179996893     
 -0.501671540703445       9.133083613417624E-002 -0.818823619362467     
  0.607652271342216       4.115702795179576E-003  2.735804005658938E-002
  0.264872619056024       0.427808613982895      -0.934084292699756     
  2.382570336816288E-002  6.910887858866314E-002  0.456010810615832     
  0.805923435574678      -0.627656295202538       0.494311245767027     
 -8.459544103164557E-002 -0.255788083083457       0.299339048788883     
 -0.429230309340071       0.569864954252015       0.576761426155356     
 -0.632727118241836       0.528851367239463       0.112037088868552     
  0.671881714692499       -1.54679493513855       0.428343539653165     
  0.261262413149409      -0.494970245248780       0.240729264680624     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.4470292152225       -30.0356235464004       -30.6391597452968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.860078758924769       -6.97432862583726        13.7332748284639     
**************************************************
     Configuration num.    986
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.455125615281429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10145399192385       0.173131120479127      -2.821105949514315E-002
  5.126321360734675E-002   8.06039563559022       0.202481631596887     
 -3.782892333615147E-002 -4.324564118665634E-002   8.04804693808733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07445415846819        2.42755480097743       0.506752505882603     
   2.34464803747113        2.30084054830001       0.571618638040619     
   6.47711058074203        6.29214011465888       0.288158243348139     
   6.79082550952712        2.58423272064618        4.27742706896413     
   2.28304141741258        6.22352231802502       0.422658025571221     
   2.51452593636405        2.58675663756768        4.45975512357898     
   6.58659242535886        6.87106907384618        4.48249969990466     
   2.68045393864310        6.62863188348660        4.54591179658262     
  0.504901269645807        4.44249330098779        2.41703477388509     
   4.51551652008984        4.46996177342276        2.52944879971511     
  0.447276503459243       0.422689688835393        2.52787595970074     
   4.48134278183689       0.255038915351577        2.44361534580172     
  0.446119852586729        4.49898508435438        6.40286645779156     
   4.67236242523367        4.52795734606923        6.38380765502715     
  0.398551781389184       0.478252216484896        6.51741865554070     
   4.41072874122483       0.475068047535922        6.47989971217478     
  0.799939068702701        4.28617928219828       0.489692331507286     
  0.837821067634463        2.32884725242998        2.95305719754238     
   6.50022588897690        4.10070269729198        2.14656320213404     
   4.61135695433365        4.64601013937878       0.259637748004198     
   4.20410402864115        2.35947579010073        2.13949588173773     
   2.53725148117896        4.69523303379404        2.86643479803400     
  0.272683471637398        1.22172558019584       0.397232221835587     
   8.02142166697981        6.65471458209537        1.96603431648774     
   6.49076863091329       0.846940314812058        2.86167710873546     
   4.93176379690187       0.278416532287634       0.421215658007573     
   4.79003468884498        6.45215330670943        2.87594157918764     
   2.61085831608163        8.02574965510417        2.39991076313299     
   8.06582109516046        5.11868341449833        4.47939372860905     
  0.556301976118691        2.29405855816862        6.06061423359590     
   6.64470072095296        4.31523353886284        6.86419609301612     
   4.69137616853082        3.95348411701289        4.59823607025086     
   4.14725608908852        2.26999684985116        6.96214756541616     
   2.39999920721129        4.63692207927675        6.05378771404738     
  0.572320563733815       3.520332801831171E-002   4.36859543072602     
  0.372364697304337        6.57697203703807        7.03497535375456     
   6.58147251417755       0.568709721419062        5.92931998574575     
   4.17205389614903       0.498614476342291        4.28425365700906     
   4.49543579656530        6.72041252291635        6.18794355538470     
   2.38250778837734       0.296196832316549        6.76103885890025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.827211510921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.962324388258477       9.981623999938681E-002 -0.422415911614676     
 -7.175221668673852E-002 -0.308948360473027      -0.893016122980610     
  5.010731205495607E-002  0.546199182161410        1.05721349875435     
 -0.367261816005755       0.602228164961114        1.38277459439029     
  0.209377860247147       0.869855072097735       2.965417722335148E-002
   1.20426967785744      -8.040277333638952E-002   1.13507373108339     
  0.263429568917061       0.151263124214393       0.263111425625647     
 -0.665027647775440      -0.276936731441833       0.105655906745070     
  -1.20047990546425       0.527142487312955        1.18970889095412     
  0.369041308025282      -0.476212389417369      -4.009832606333663E-002
 -0.152889385303011      -0.425415775905797       -2.02625280371693     
 -1.571683945460116E-002   2.29934906308072       -1.26713518499089     
 -0.112493043127302      -0.905943171719562       0.167315733500516     
  -1.19539006456356      -0.866122916341462       0.701520745966496     
  8.333430786723013E-002 -0.472853132820503      -0.306481463456716     
 -0.132446126511392       6.607286184954814E-002 -0.235094789149952     
   1.18309694686180      -1.575635552595013E-002 -0.820905852250588     
 -0.376497428206284       0.353354927041237      -0.744751829921075     
  0.155082240703758       0.195362674835600       0.590982932144246     
  -1.36992647860214       0.880385833237486       0.387848195655612     
 -0.423706519926547       2.369052073183715E-002  0.281143316856932     
 -0.173499420675243       0.114203476179781      -0.573056396780289     
 -0.234762247133067       -1.05502818611338        1.21825554190624     
   1.15713275338225       0.764197226768325       0.826413610922866     
 -0.559138928450952      -0.573618628529374       -1.00069884595586     
  0.127724922277595       -1.12043917332644       0.975531030174852     
  0.182777546457124      -0.332140881214894      -7.733735113776587E-002
 -0.634573646785165      -3.633851061735932E-002 -0.736800311148607     
  0.654673232223348       -1.13899479317390      -0.199174666911634     
  0.423804853954600        1.15013396665088      -0.867281182387576     
 -9.908779717722813E-002  0.363216739320780      -0.992762245408097     
  0.525523165024497       3.999446032308670E-002 -0.388318101168171     
  0.261193004815652       0.985760324705100      -0.601462158178233     
  1.147312062853662E-002  0.112941199960923       0.487461717193656     
  0.813921949083789      -0.717668193622272      -0.116554181599629     
 -0.176266198067356      -0.133926977567917       5.990888476140189E-002
 -0.784692286859122       0.581552782780809       0.740835512382550     
 -0.572035793100069       0.787860486140656       5.509752801711529E-002
  0.828075188222919       -2.17682754077102       0.375499435268738     
 -0.158388534053047      -0.395917074198814       0.280573858563084     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.5859199589509       -20.0334867839185       -22.8454088896683     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.28831348885385       -6.27898999556379        11.5911975422532     
**************************************************
     Configuration num.    987
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.455125615281429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09646261189306       0.170968047050420      -3.442812234431753E-002
  5.122255633790413E-002   8.05059675323579       0.197592428706423     
 -3.780406964831561E-002 -4.321722870299521E-002   8.04275935312227     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05612080253059        2.42169788080145       0.498329801970251     
   2.34520609261345        2.29429970823980       0.569278018109397     
   6.48721410966988        6.29508237937837       0.280538053850162     
   6.78918319242901        2.58035830339090        4.26459039540231     
   2.26639428444046        6.22095519629527       0.414591380082807     
   2.50257215137019        2.58967076548454        4.43980269869795     
   6.58156485359403        6.86361273063786        4.46219575059771     
   2.67796393540624        6.60130571493816        4.54984150642683     
  0.512276436421767        4.44445523024280        2.42082694345197     
   4.47750003271112        4.46129665115647        2.52007723039239     
  0.476317032181650       0.405539956006439        2.51531885031830     
   4.48831076781731       0.253185974130292        2.44674037515121     
  0.451213717889899        4.49114854937450        6.38943219116442     
   4.64563309450450        4.52350809623388        6.37464130078614     
  0.408279577580921       0.500272938522031        6.52380440181379     
   4.39034455813161       0.465827822593625        6.48640575621039     
  0.780517781798483        4.31542579354283       0.438228316309144     
  0.888419227133353        2.26359910267500        2.97293800087176     
   6.49519634661268        4.11709727125781        2.16355264753247     
   4.55922292776371        4.67141602697697       0.231867952822828     
   4.20270247935363        2.36688334967627        2.09365751064969     
   2.54741962705343        4.73174563737695        2.84483618753450     
  0.281179851430266        1.17275165222317       0.441235305404293     
   8.06608705595684        6.66518967828189        1.99215050375767     
   6.49789445121534       0.820385830535533        2.83716028049558     
   4.93661608168964       0.258841968250022       0.406427321858449     
   4.72500540936680        6.43350903756325        2.84907178646298     
   2.62911747640612        7.97789823330562        2.36767904100924     
  1.213787234736908E-002   4.97278830651910        4.49361046915238     
  0.529312554131192        2.31748785425162        5.99667429350089     
   6.59394420001822        4.27840848575449        6.84768699398220     
   4.71846900855668        3.95632714915396        4.60352816695757     
   4.13666817658360        2.24199459722909        6.91607199980509     
   2.42258986761601        4.60229910005432        6.03546280795531     
  0.604875484927738       1.412623009830775E-002   4.34738596511764     
  0.384620158661647        6.57277180340490        7.06506209269503     
   6.60219342038670       0.570876418664538        5.87536477028693     
   4.16915767023897       0.483671730318788        4.27441286108231     
   4.48652834387911        6.71389599981335        6.18960640889031     
   2.41814388753071       0.294185349298808        6.74833132828873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.956797416453     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11027490247747       0.178246429223974      -0.400129532421378     
 -0.185808367167957      -0.305845823061024      -0.996286581189323     
  5.016018505023859E-002  0.360928182898548        1.15363996455332     
 -0.404793361266353       0.430784286224799        1.29039452432239     
  0.569980392902607       0.952121924683733       0.306861850708685     
   1.53551116795312      -0.216825232989363        1.52471173672035     
  0.268236247624816       0.124874644971832       0.173442575775671     
 -0.733857333435689      -5.934036069273686E-002 -0.100780428119825     
  -1.13301196275445       0.488766628647716       0.890004210366782     
  0.845412378724110      -0.331503665122125      -9.770167984275192E-002
 -0.277816611759443      -0.694100974612737       -1.98204307641399     
 -0.245714835397515        1.96603570824468       -1.44772065661133     
 -0.284036435271036      -0.845566721876598       0.163345239043591     
  -1.08967433496251      -0.834421332751045       0.731727072657990     
  1.815382524168444E-002 -0.742892147332158      -0.567105964505055     
  9.864253885721813E-002 -0.115647519275005      -0.481214116638218     
   1.08094313477849      -0.341663846752277      -0.665162841908791     
 -0.703580288144650       0.688975797498221       -1.13764030047780     
  8.455599795681603E-003  5.381431159684771E-002  0.340979943665664     
  -1.16179885943492       0.685444600910404       0.580879967211260     
 -0.435083169629838       3.418306425483143E-002  0.469792519369062     
 -0.397648778571267      -0.288367295286962      -0.536916977404882     
 -0.168263228008654      -0.674411737704402        1.15736435455304     
  0.850746183806684       0.826863768310475       0.565284793865537     
 -0.675163802962174      -0.376585886790963      -0.864878364946184     
  0.265398513087723      -0.938439366947295       0.977089700773904     
  0.660708725160245      -0.284679551101429       0.105286758858086     
 -0.643783772238792       0.266866904729007      -0.674698837209496     
  0.605216215221005       -1.22993270068643       0.308057911136320     
  0.537875819362754       0.862068925745443      -0.461879614219110     
  0.209391626971404       0.556730567932411      -0.964626081127601     
  0.378016886001938       5.641098279481305E-002 -0.668588435169870     
  0.279078506751369        1.40854805741622      -0.224845137171998     
 -9.347336873391092E-002  0.159972878469502       0.484475200372322     
  0.713127794000697      -0.749001654116259      -0.188243609953981     
 -0.356535940275954       8.767064976464137E-002 -0.265196872620347     
 -0.881895931458608       0.544202910789010       0.890084926095175     
 -0.490811559422606       0.885963838182867       4.413573509184164E-003
  0.948561680764619       -2.31479028833774       0.290311287705906     
 -0.665995999915703      -0.284727441364586       0.335277420485281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.9672102285741       -13.6916713004378       -18.2602554558719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.41249779465515       -5.43486824688362        11.6729660295033     
**************************************************
     Configuration num.    988
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.470537478370249E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08931929082658       0.168954023136484      -4.424747211432854E-002
  5.116347767859159E-002   8.03519181152875       0.188868856636547     
 -3.775586550625010E-002 -4.316212221707918E-002   8.03250399389729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03376837019657        2.41302659300897       0.484488917306418     
   2.34560355648602        2.28336209277690       0.561289055482589     
   6.50161036791411        6.30173304507416       0.270592703161162     
   6.78241790111913        2.57559794661615        4.24756920778716     
   2.24357545566637        6.22023203035188       0.402807581379668     
   2.49187029330636        2.59253458885495        4.40948317897514     
   6.57573010043461        6.85228197506809        4.42858240688841     
   2.67291046263711        6.55672158821568        4.55312923349738     
  0.512696917982148        4.45699478444338        2.43304497555668     
   4.42384692362545        4.44784853253919        2.50374391261637     
  0.517332043871895       0.370494410138807        2.47644320216908     
   4.49751739390232       0.267660982387888        2.43361711260944     
  0.459937281514340        4.47488246655156        6.36514596354020     
   4.59780107935045        4.50176018909952        6.36641879926042     
  0.427660735352058       0.523154502755548        6.52861894647231     
   4.36345941147953       0.448365612879666        6.48785689320204     
  0.768309827910661        4.35186137514649       0.360881300340804     
  0.946321571632504        2.19679290246331        2.97121347541146     
   6.48988944929306        4.15446766279017        2.19905211259263     
   4.44778936043057        4.73028473527314       0.221022185595169     
   4.17951006320511        2.39656775308158        2.03210612978709     
   2.54975640865103        4.78097166228929        2.79298945849843     
  0.288910430081818        1.08403319133346       0.540247385999827     
  7.474941498568043E-002   6.52900866846278        2.09423599657438     
   6.50288785472321       0.772839581033479        2.77200530998678     
   4.95435614378667       0.209605510941827       0.403814594571356     
   4.64836410108313        6.38024940876201        2.81660307402325     
   2.62119416029214        7.90814163227564        2.29368595278961     
  0.109403675753112        4.97552705292060        4.46643682064318     
  0.497891424664195        2.38079955954092        5.88190282319562     
   6.52112927669101        4.23224001636909        6.79288982859230     
   4.76653421263188        3.95522368356832        4.57707156609951     
   4.13251324534900        2.24492726652532        6.83484818253342     
   2.45934739984384        4.55206697564588        6.02316762435125     
  0.722126514441085        7.99680449268041        4.50448845436451     
  0.385415824086146        6.56046015512341        7.09840817256393     
   6.60801927723792       0.590117862326675        5.81583740397554     
   4.15161610840898       0.493969600554618        4.27566614307895     
   4.50424797235926        6.63750385296037        6.19599552669875     
   2.43477000778840       0.279896652479212        6.73760179189708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.410848044376     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.24335802235683       0.341627955682002      -0.414396274098852     
 -0.360663491925751      -0.204204819230049       -1.07204178255648     
 -0.184020645462273      -3.041748622208158E-002   1.09768296566009     
 -0.502126833863586       0.334180871478524        1.12534318823940     
   1.30931898105554       0.947439484830599       0.644668708812334     
   1.94019034915107      -0.292833635128598        1.95411487590055     
  0.379670606888733      -0.135199934238581       0.176222511967014     
 -0.654501954454909       0.137216772826136      -0.371155469281203     
 -0.948444761828989       0.391932958620400       0.431251261347788     
   1.42899372213017      -3.060076480474143E-002 -0.214830004430745     
 -0.339065491171582      -0.897005447725480       -1.43606424635722     
 -0.579567689566609       0.992757685601907       -1.27347456843930     
 -0.360862537157043      -0.625066640967361       0.101309491605924     
 -0.930416317820992      -0.829619553278179       0.504604849414285     
 -0.343494086593834      -0.767970750926921      -0.988564038803603     
  0.494708315906862      -0.468002365682778      -0.893310860304026     
  0.687041502966109      -0.846052384013021      -0.218038854879961     
  -1.11832871667157       0.923947131551531       -1.59670586861574     
 -0.159985937214328      -0.161321884628251      -0.159554864621484     
 -0.630030514358150       0.272115264834558       0.665623888522969     
 -0.289880158403759      -2.029029408908832E-002  0.584873363443651     
 -0.648703509010298      -0.811786273781623      -0.389862408837452     
 -0.146351885647674      -0.113301906107706       0.729574824111920     
  0.265135513735102       0.391732213015621       7.040127652618634E-003
 -0.304338987802028      -2.935553167731924E-002 -0.492023457206308     
  0.287365469737807      -0.400020763596704       0.799111194998429     
   1.13682957221530       0.231304582229273       0.353759364446357     
 -0.804920378750369       0.824099109687442      -0.354989255865740     
  0.264185032471344       -1.02243748233087       0.877982176691262     
  0.720036193540816       8.218312028990059E-002  0.262539013672022     
  0.431327706528306       0.690105366425900      -0.519251657470009     
  1.931895462377992E-002  0.114405486175667      -0.647954009997016     
  0.288459073226443        1.14098135807705       0.307874172619504     
 -0.153515082637926       0.280583017219631       0.371385585704776     
  0.361246292845644      -0.514127194761332      -0.466485853844263     
 -0.716916136916826       0.307459255492484      -0.812971411119810     
 -0.568348037024734       0.399698104492582        1.04728122939634     
 -0.324976031104374       0.743183686794135      -0.282099123267029     
  0.961768320872687       -1.25887793522540       0.176233356971083     
  -1.15304933855452      -9.250786504031661E-002  0.405706122490317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.0144536818327       -12.6041387477191       -16.6020013721708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.06105260232208       -5.80316286120230        14.5503664253374     
**************************************************
     Configuration num.    989
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.470537478370249E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08558455046006       0.166701336427484      -4.970141183776234E-002
  5.112994483129733E-002   8.02515213187955       0.182118344872605     
 -3.773285387341455E-002 -4.313581555198472E-002   8.02760830338157     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.02454266418082        2.40634923635646       0.475205125832074     
   2.34508871455952        2.27522950243067       0.554069455749788     
   6.51018534246296        6.30506517301924       0.265723740263597     
   6.77608097507168        2.57162044594460        4.24065427249860     
   2.23220426270667        6.22169262412501       0.395749112028166     
   2.49005307736506        2.59236484790291        4.39475658864347     
   6.57268430794358        6.84412639112715        4.40770280128987     
   2.67005966226244        6.52963494609869        4.55389217621072     
  0.504814785030244        4.46871059466967        2.44225596715682     
   4.39774919093596        4.44083917182730        2.49379918352114     
  0.540499325211410       0.343656674297644        2.44122999054004     
   4.49920375578616       0.281827328301553        2.41699166782585     
  0.463535812367821        4.46037494079886        6.35162384660416     
   4.56389257265544        4.48176091604556        6.36562442848982     
  0.440508126274274       0.529899939153557        6.52839933323435     
   4.35184952876106       0.434910329741679        6.48384500003902     
  0.770860378788153        4.35819377014754       0.316327713688973     
  0.963934315122905        2.17845455697075        2.93994468280833     
   6.48739521112661        4.17570456969759        2.22161875235779     
   4.36406703130824        4.77230777221375       0.233752239537521     
   4.15327263753373        2.42530016786099        2.00315710822452     
   2.53880916616421        4.79217353679839        2.75606551085677     
  0.290400937858217        1.02631800393164       0.612092938574793     
  0.147577413041752        6.55425391866332        2.13563853452379     
   6.49914326569533       0.742018882102562        2.72762339625445     
   4.97145769371078       0.175188408517675       0.411731904382947     
   4.61848616022311        6.33889087341201        2.80503559447389     
   2.60013426555317        7.87683835530904        2.23987772860717     
  0.175928371536529        4.95548568557806        4.45681723609013     
  0.487693324818698        2.42091262980947        5.81461473964934     
   6.48270268666687        4.21015562584791        6.75181709737386     
   4.79905866745615        3.95469560810083        4.54739220822585     
   4.13848927878346        2.26941942516648        6.78734843298717     
   2.48111702299691        4.52518451999086        6.02632142939051     
  0.771312311120171        7.94660929806723        4.47717474112950     
  0.371902000219762        6.55363293119851        7.10601928815483     
   6.59809297289527       0.606653782335488        5.80054525981692     
   4.13518078223859       0.519883127194795        4.28047779333376     
   4.53478134915231        6.56522530302561        6.20475064956100     
   2.41250615555428       0.269248073396776        6.73806862950706     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.612837207962     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25293933936362       0.464052806835821      -0.362757102833633     
 -0.467988182138095      -2.951861521938515E-002 -0.973317116277574     
 -0.365145608998762      -0.295832229770085        1.02340100225642     
 -0.578228191920784       0.310767360793033       0.862936543451085     
   1.66469734947041       0.822680584629065       0.811845205491039     
   1.91313951411482      -0.324532907032774        1.81039686951865     
  0.495251934260926      -0.323668464435343       0.189774503722755     
 -0.544630966474776       0.151544775872470      -0.582628685415076     
 -0.765887002565469       0.215088470413089       0.194570883743721     
   1.60786101828846       0.119785357664303      -0.291258315300155     
 -0.188112658205024      -0.586875158194575      -0.620468131909454     
 -0.711747847932590       0.494706920207284      -0.942510773033191     
 -0.345250941512470      -0.407659251078809       7.358112764147674E-002
 -0.765325908748659      -0.892865668680277       0.365415843263347     
 -0.658230694245741      -0.740732022424990       -1.19121991037629     
  0.636181486419742      -0.494174497022127       -1.04253752051740     
  0.394686655366962       -1.07285191556260       4.679622709168619E-002
  -1.10268673504550       0.896999787036129       -1.50422807519672     
 -0.133407931207647      -0.257756695709876      -0.490160780381976     
 -0.202753908340511      -4.269805010204294E-002  0.485668335682805     
 -8.421157152774640E-002 -0.129947633693725       0.533729617439405     
 -0.728342066230267      -0.970372314411634      -0.240343842151378     
 -0.248990488199036       0.200354499414761      -0.211965215575287     
 -0.230345991828422      -0.254984357074357      -0.426619267009020     
 -9.378773944345231E-002  0.133127516395929      -0.212753548879982     
  0.125094617889147       1.255619040764180E-002  0.436235114866612     
   1.25507407841369       0.604672163342058       0.491244218778690     
 -0.697899121177720        1.07356300743687      -0.142965633964163     
 -6.071861575999163E-002 -0.746601203842311        1.07377682265738     
  0.813863598629837      -0.385323995270079       0.714537953328371     
  0.402192619769550       0.660271567271467      -0.126598278832548     
 -0.295917064444729       0.166807013377650      -0.391588142097639     
  0.273674306429501       0.521699554656784       0.564934722918556     
 -8.995636910700179E-002  0.348536159945507       0.234804106069530     
  3.075790493513893E-002 -0.207612453507615      -0.360638338842580     
 -0.875886827173281       0.307601217151838       -1.07130192172098     
 -0.250341123839064       0.286243556561137        1.10269691354968     
 -0.249616969818708       0.513842589384017      -0.293844809437951     
  0.848265880221604      -0.209020929068784       6.506458420600333E-002
 -0.963069307687759       7.235997578493568E-002  0.411830108644776     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.2264877562891       -11.7643624101715       -18.8790073967101     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.850963955574894       -7.80721956353073        15.9677164099773     
**************************************************
     Configuration num.    990
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.470537478370249E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08113697344800       0.165510388606244      -5.377409619905341E-002
  5.109032515900562E-002   8.01582867696756       0.177666770017892     
 -3.770876610702513E-002 -4.310827866194863E-002   8.02248366706024     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01798435210634        2.40141155824424       0.466918674251837     
   2.34430224380528        2.26700041608840       0.546806992360457     
   6.51731042213009        6.30989006742636       0.266000453168105     
   6.76685448794286        2.56754507592501        4.23782357092915     
   2.22339418357203        6.22563999364948       0.392000654572184     
   2.49031856097178        2.59195095194412        4.38369387252058     
   6.56926735930233        6.83671214864522        4.38888860348341     
   2.66706164149391        6.50602995136521        4.55722382579973     
  0.495035044416169        4.48102445723057        2.45538817344354     
   4.37784431382797        4.43389283002803        2.48417077956208     
  0.562383087400929       0.315588831701169        2.40289422687060     
   4.49561198289935       0.298394094289695        2.39449452889857     
  0.464946851849132        4.44280583535456        6.34188615339564     
   4.52569360662385        4.45825062253539        6.36719883645142     
  0.451001077560581       0.533900314923885        6.52288490146631     
   4.34241284440490       0.419602575244843        6.47531662755940     
  0.778248726732731        4.34676183807093       0.285666992791313     
  0.968671645475945        2.17540191425132        2.88511655049994     
   6.48075745651421        4.19583898743532        2.24095977698060     
   4.27935312083619        4.81381029932607       0.256292203609796     
   4.12255943572917        2.45866701231088        1.98296925014843     
   2.51896418829460        4.79036693685320        2.72189197910812     
  0.286538155107818       0.978298618196131       0.679781030569068     
  0.214899960267186        6.57236040146615        2.17325141449065     
   6.48858874350245       0.715421047897091        2.68183056261731     
   4.99490564795526       0.141287373671946       0.427417829242646     
   4.60653417865653        6.29650140347364        2.80178399173986     
   2.57572519886396        7.86695919906298        2.18505448358190     
  0.242566063378224        4.92460796992991        4.45613869405074     
  0.488174920388012        2.45623719980423        5.76191285452106     
   6.44557129865513        4.19922922207484        6.71075489420561     
   4.82712080657631        3.95990387354532        4.50963596982628     
   4.14908310355545        2.30198307491416        6.75123609852733     
   2.50218100272284        4.50065538452333        6.03110860036693     
  0.819227559029239        7.89699972342806        4.44853808045797     
  0.342902911812522        6.55157104459852        7.09940647063049     
   6.58065464515112       0.622514985210795        5.80154226953462     
   4.11211063845561       0.557362561295211        4.28582887186013     
   4.57895601576724        6.49414912943069        6.21726679102448     
   2.37161063775628       0.258881534237602        6.73812469270176     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.524366922211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.26481212504822       0.500573325437683      -0.280030681782949     
 -0.637395732813407       0.191195936663527      -0.800742175781194     
 -0.544755451682269      -0.510216757671031       0.945490905527555     
 -0.642583865314698       0.273048293332807       0.537159938889543     
   1.73247404253633       0.620797300623266       0.891686570413506     
   1.68703949241449      -0.401681695410709        1.37181887738438     
  0.595663456333872      -0.468663168460225       0.216672564233303     
 -0.394906198977181       0.110184388928982      -0.820097374207364     
 -0.592758761306173      -4.306647838491610E-002 -2.022667888510890E-002
   1.62112017105540       0.262983728139815      -0.342999533732258     
  5.329266226267016E-002  9.948549923596438E-002  0.582565979661688     
 -0.779417462498681       9.138654443730146E-002 -0.547431115094205     
 -0.339207579763346      -0.190378857413024       8.845773279557993E-002
 -0.495834682122560      -0.900709132664706       0.284188691842749     
  -1.06570883078988      -0.769627940934238       -1.30306067863087     
  0.742135370721097      -0.369155124082512       -1.08257980976733     
  0.160226687983158       -1.11558573635877       0.221901573789298     
 -0.884131015201653       0.873438680651437       -1.05795938211619     
 -4.005789345954588E-002 -0.336822926033252      -0.755071179453869     
  0.199132623100014      -0.362510327187442       0.232757285589488     
  0.170335158496370      -0.257245112060682       0.448635682148165     
 -0.655757607669934      -0.971661703130184      -6.131546706888565E-002
 -0.447345337552891       0.523570393890941       -1.64327804799517     
 -0.745453922146558       -1.20081101232844      -0.868527625346438     
  2.854626968246502E-002  0.249189739461207       0.130997042705720     
 -0.127356236188479       0.414027520491591      -3.839362140304739E-002
   1.19831761687840       0.951935278775841       0.598010007175674     
 -0.363676144112843        1.19656677170147       2.919202243605196E-002
 -0.400476980988254      -0.421697207258288        1.09033113697174     
  0.823508923780771      -0.726262384469336        1.07972832205653     
  0.270398442367918       0.554813889215748       0.214776608545100     
 -0.628614258862331       0.191248638463297      -3.437468681044933E-002
  0.235442353772209       0.115113888839694       0.730181957745532     
  6.061628349593242E-002  0.431788794823150       0.125914572930150     
 -0.316587927784868       0.167002507734417      -7.435879370982719E-002
 -0.810420677383465       0.134682941484593       -1.17665950316591     
  2.862508534785224E-002  0.217369712959124        1.03756896021683     
 -0.194269240719722       0.222484882073285      -0.206178363308392     
  0.644725827474811       0.443234881351182      -0.125898430177141     
 -0.386083302140544       0.212698172099166       0.399593725024635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8434365733407       -9.22102507914389       -16.7127442990634     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.13338290491054       -9.90036184051228        16.7550448340106     
**************************************************
     Configuration num.    991
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.470537478370249E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07802834021455       0.164317164363684      -5.559804902756604E-002
  5.104936673505382E-002   8.00673957837428       0.173827487276846     
 -3.767758310979867E-002 -4.307263057601814E-002   8.01584953097434     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01562934165148        2.39689283400149       0.458440908236140     
   2.34421252703191        2.25913802577070       0.538652750577279     
   6.52408076241932        6.31470387854982       0.270322312491792     
   6.75677604517490        2.56281568689446        4.23729386566411     
   2.21784710422636        6.23194460132890       0.392607458145828     
   2.49396296154922        2.58963413152176        4.37477216903388     
   6.56844669672247        6.82924326182321        4.37185101724297     
   2.66430082638476        6.48454464977893        4.55977627082648     
  0.482084996123198        4.49229743211925        2.47087467656269     
   4.36567951228822        4.42738007001243        2.47275575366465     
  0.583208506265548       0.289528321424137        2.36831487908001     
   4.48856668663428       0.317051496484371        2.36921499964177     
  0.466074805089426        4.42594580985288        6.33255753525990     
   4.48718727339159        4.43312075655604        6.37235390267913     
  0.457600138299167       0.533767401025167        6.51049497499432     
   4.33878933007908       0.401013487931710        6.46067309220664     
  0.787887975886897        4.31823423336678       0.269048403182087     
  0.962623515081063        2.18738228034529        2.81543319418759     
   6.47594704539735        4.20969772822449        2.24896742797495     
   4.20241726113769        4.85037635392306       0.284600289640630     
   4.09703908741227        2.49694661793429        1.97148155962807     
   2.48985671722918        4.77848173551437        2.68895777117562     
  0.274626180757169       0.936076406404735       0.724944249004482     
  0.273126208212281        6.57338848712972        2.19976694373407     
   6.47086131600731       0.691330864474589        2.63902624614713     
   5.02155188155115       0.113103709096596       0.441343459927556     
   4.61498849944161        6.26027813487890        2.80860890532243     
   2.55236375469313        7.87696115017021        2.13016580006217     
  0.301506071427758        4.88851613365125        4.46401385032197     
  0.499423475997038        2.47908225799640        5.72799909957439     
   6.41279835968352        4.18718787356180        6.67038383263575     
   4.84918601970238        3.96858985704510        4.46951532972708     
   4.16516130133106        2.33395881642659        6.72981695741590     
   2.52926619390570        4.48303837519017        6.03606126230332     
  0.860698722175502        7.84629694529513        4.41629081113992     
  0.303384764658551        6.55463985534084        7.07412855146278     
   6.56583864433323       0.635401834473996        5.81644332494847     
   4.08442510609994       0.600553674264634        4.29055861321235     
   4.63380119912576        6.42929459745419        6.23058231206659     
   2.32694725038111       0.251351539206160        6.74456752139720     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.216976986347     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36364170150081       0.408285679173949      -0.197238493227681     
 -0.892012720933271       0.358984727754374      -0.612047526752888     
 -0.654531556791942      -0.622999430852126       0.876781853658460     
 -0.648028664882617       0.200425744079859       0.285087249694227     
   1.46528650505165       0.428090595094594       0.865361908908199     
   1.36799343011029      -0.506710128545515       0.802284265769790     
  0.632270142857199      -0.537894125321445       0.252403183316829     
 -0.198256123088767       7.207806118424748E-002  -1.04513264171361     
 -0.422760365337633      -0.366325185124963      -0.247550764554587     
   1.49716794978200       0.448960814978571      -0.344460112357675     
  0.231171442766543       0.922187432877706        1.78777059549125     
 -0.811293585566922      -0.195355509594361      -0.157896355314743     
 -0.362545801804921      -6.563632001532525E-002  0.245746893258634     
 -2.333101829849495E-002 -0.785786197115003       0.241403376725244     
  -1.53648044517211      -0.749757662921673       -1.29602215756646     
  0.780821802144424      -0.131989959331823      -0.992206495787295     
  1.320860063236967E-003 -0.967746196734829       0.252888433529624     
 -0.589583111364014       0.815808803061801      -0.416256377646914     
  0.129534194866573      -0.368034207741368      -0.889695194992625     
  0.580774748668484      -0.663925525491927      -6.804387663392608E-002
  0.386782019667765      -0.359907509181035       0.362825403672884     
 -0.449763812938760      -0.830787920756194       0.136236428892762     
 -0.700571351522739       0.843912704738648       -3.05563712592123     
  -1.19132984653079       -2.13224994389269       -1.21482403836223     
  0.165749823046623       0.335410384043213       0.507894792072897     
 -0.366326413521937       0.722768507095129      -0.558663236313628     
  0.973758124837865        1.06039314394433       0.637469362918099     
  0.112497627123865        1.20944616974713       0.149238714212505     
 -0.664131149419607      -0.126070638441406       0.916484859798750     
  0.754152911634761      -0.882756958954863        1.27806208160523     
  9.898831030840337E-002  0.434045696365557       0.481032944130461     
 -0.932483141722642       0.185912866886513       0.359668296942032     
  0.172406037590004       0.102726428061212       0.750077893678201     
  0.110354832506050       0.502130411317552       5.154709729413232E-002
 -0.618951620060130       0.561400911204630       0.224771301321545     
 -0.534220774318754      -0.248230942710572       -1.13943130593610     
  0.196949260512058       0.204441659256263       0.817084427811856     
 -0.164896518028308      -5.990764772249506E-002 -1.838478427657198E-002
  0.375839979895114       0.513829827405256      -0.356173373715042     
  0.378429312878770       0.273485235778268       0.346342295505000     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3545880265612       -7.53585213929750       -9.63641764236511     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.01535038290147       -11.7746666818280        16.5725397646594     
**************************************************
     Configuration num.    992
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.470537478370249E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07462779104188       0.161914276059543      -5.589079390544600E-002
  5.102322717846736E-002   7.99925092482858       0.169033845276542     
 -3.764917961558766E-002 -4.304015998974530E-002   8.00980673000546     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01459036231742        2.39177136327212       0.450397305679176     
   2.34294639838202        2.25282861079967       0.529047654414673     
   6.52887740458738        6.31769585803237       0.276465429064385     
   6.74454879367406        2.55775349235618        4.23801517976342     
   2.21475389920391        6.24000751829796       0.394715694618621     
   2.49870751546681        2.58494555257489        4.36828509415671     
   6.56962678041491        6.82057357835287        4.35639550622230     
   2.66127157988697        6.46461666638405        4.56109191566344     
  0.467082489027134        4.50277710339329        2.48440948376584     
   4.35934330288153        4.42268024345596        2.45862186895122     
  0.602899822425415       0.266781599033623        2.34136322854033     
   4.47715160259331       0.334379478952047        2.34512929777120     
  0.465416335252885        4.40898795102071        6.32597258352393     
   4.44996811085938        4.40572792395017        6.38054347149310     
  0.459093723421005       0.530825795776326        6.49154296503163     
   4.33772320451172       0.379881740298735        6.44328906850883     
  0.801187719283521        4.27928620500739       0.262963129868303     
  0.946908687205685        2.20809427669251        2.73657907840473     
   6.47228325205498        4.21756727195194        2.24164389755876     
   4.13693562336216        4.87762489340670       0.314409721675947     
   4.07724524374168        2.53915813289865        1.96626845779296     
   2.44942996111802        4.76022945636418        2.65949918218009     
  0.257210913427432       0.901436188690981       0.729359699502747     
  0.314774958583138        6.55035697009112        2.20833635681869     
   6.45206485801628       0.669589680079370        2.60530262049793     
   5.09400367869458        8.09666559599232       0.620333038045814     
   4.63866808058771        6.23502926301161        2.82558090637288     
   2.53568740889279        7.90532852754545        2.07361839112218     
  0.348557413893712        4.85066552412052        4.48243580070120     
  0.522275165415827        2.48893810705231        5.71523053710295     
   6.38477976937163        4.18013570999845        6.63885270269682     
   4.85812605164649        3.97939461153467        4.43493919170403     
   4.18210369116111        2.35910175583327        6.72530262974941     
   2.55353397082573        4.47239347894956        6.03868671516427     
  0.884660309311170        7.79809683311686        4.38469108742158     
  0.257688447930261        6.55553794453778        7.02929796865965     
   6.55432179907664       0.648181718846787        5.84736221934829     
   4.05343470559971       0.643096618398755        4.29272011773713     
   4.69344121193708        6.38037233648148        6.23389055467150     
   2.28899906531133       0.245788635713880        6.76092152405363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.993162012717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.48626771666468       0.269228601625478      -0.244168644380307     
  -1.09204949470648       0.456711133408404      -0.557777394095916     
 -0.743684681167528      -0.650064474751120       0.737554084022139     
 -0.612820392422476       0.124637676089905       0.207228088742027     
   1.03224073628910       0.269772165312587       0.689983522334256     
   1.09034639401964      -0.550405761641853       0.310780034954692     
  0.565445440983702      -0.559530130169920       0.403241967139466     
  7.903544234353201E-002  1.307377451760252E-002  -1.11953832219117     
 -0.281523695368593      -0.742672180758911      -0.435389490653790     
   1.28357634702714       0.696584746353061      -0.279991979483875     
  9.032798102966989E-002   1.60522259403748        2.24610863116056     
 -0.788981563871261      -0.356873612123994       0.143572876509523     
 -0.372915490928618       2.381964561858041E-003  0.574528602028125     
  0.678925998810802      -0.535824890313235       0.203838738299798     
  -1.92233677255954      -0.720728523112210       -1.15634043428928     
  0.780173722380081       9.306953922966782E-002 -0.809601481420366     
 -0.141042038337897      -0.690884165137570       4.826981604233616E-002
 -0.345014214244641       0.702525385332252       0.265228185738409     
  0.347210524413087      -0.347788307316088      -0.860949277219943     
  0.904005277251277      -0.870511811014576      -0.135000761565320     
  0.565097452740755      -0.552553401909801       0.339127833978108     
 -9.637242259545917E-002 -0.613625783376142       0.323103577973410     
 -0.874146271375437       0.881959747655974       -3.64034203762168     
  -1.41968179504634       -2.49379983704241       -1.36072944541983     
  0.266985933303062       0.405374885604441       0.850837170079128     
 -0.561003494434737       0.863155538375434      -0.882857893083297     
  0.635043015420363        1.05173546199473       0.585054024442566     
  0.596715111462716        1.10496734146919       0.280479135552624     
 -0.850191268552867       9.919403965669248E-002  0.611154452658705     
  0.565869181305780       -1.02735584820761        1.24453751714737     
  0.111757874699506       0.248350209580084       0.665409271344074     
  -1.11848508368781       7.111550308930828E-002  0.447314726937527     
  4.005308562175591E-002  0.117472396478146       0.731896154486459     
 -0.137715706805120       0.558986038029003      -3.023091314789028E-002
 -0.809526024846332       0.918257817515595       0.394265552000297     
 -0.147630250505634      -0.630417596246723      -0.973183401519676     
  0.323145658998907       0.267382126721204       0.470587659303753     
 -0.127490437362426      -0.278800228543852       1.490623551244284E-002
  5.491563208306591E-002  0.519977161381466      -0.522211635538503     
  0.966703681412262       0.255599893083976       0.203989056538046     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.23380861262874       -4.00270243572907       -5.42462586777022     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.44520043502833       -11.6476943437477        14.6760307471570     
**************************************************
     Configuration num.    993
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.644369738266578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07147758192784       0.157309893385233      -5.448002849689533E-002
  5.099785385410235E-002   7.99115707537565       0.163235796691938     
 -3.762371696368866E-002 -4.301105134454338E-002   8.00438958884475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01663855191273        2.38455889025339       0.442630578104736     
   2.33761337686239        2.24668026131822       0.518199864206893     
   6.53387308876565        6.31614430686094       0.282838105975578     
   6.73099231309105        2.55109447610153        4.23878725595943     
   2.21405002434186        6.24764363389578       0.399351165420185     
   2.50524818466725        2.57870574725336        4.36314410710898     
   6.57142053955107        6.80925915624641        4.34272189978636     
   2.65919972990085        6.44347656722950        4.56125111135638     
  0.453728157078403        4.51165732059459        2.49408666135045     
   4.35868159546723        4.41908146452093        2.44406210006628     
  0.622801044457290       0.249885927708756        2.32385285929975     
   4.46330362000764       0.348173318779741        2.32426884844439     
  0.461703875457536        4.39089465994563        6.32131034580050     
   4.41605251651863        4.37484475813587        6.39095167653328     
  0.452762287618015       0.525393459768966        6.46687920737650     
   4.34090744891862       0.358664730708567        6.42459204694440     
  0.815788778782280        4.23327637273599       0.258506165335561     
  0.926800721389032        2.23585443663377        2.66065493184908     
   6.47463116714493        4.22143707215876        2.21990976232847     
   4.08417418595094        4.89167284689423       0.348058175550307     
   4.06372908815592        2.57297745599319        1.96935418480705     
   2.40604323680098        4.73422452348144        2.63047405048602     
  0.228650849143188       0.873260207792143       0.685679828136695     
  0.333898301755311        6.49657424053349        2.20249395881821     
   6.43583822253581       0.649457374301970        2.58166411208904     
   5.10407870951261        8.08680641367332       0.619282250866508     
   4.67344603531690        6.22653067247218        2.84973773749180     
   2.53275942307762        7.94948870109551        2.02098656022487     
  0.380835341625280        4.81393258300293        4.50427728814812     
  0.555330954672081        2.47933309393335        5.72133315116071     
   6.35764759913121        4.17622456601881        6.62071761313941     
   4.85040419214470        3.99519666551485        4.40569010767772     
   4.19831127843487        2.37695922917636        6.73308708808335     
   2.57248183078022        4.47188635921880        6.04113236844920     
  0.894036197575831        7.75988184525013        4.35656209485416     
  0.206084172199552        6.55360044390696        6.97057561905419     
   6.54760468870573       0.661027047994104        5.88813541708665     
   4.02478538762840       0.676621844999033        4.29292427952341     
   4.75604980474406        6.34887264077117        6.22825993853754     
   2.26933951500760       0.242293984202747        6.78420025314873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.091177677925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.64239947823312       0.181519700328169      -0.354325482351010     
  -1.19144731326984       0.570335564040493      -0.602665768539482     
 -0.845866419891129      -0.634417184637760       0.554641502745489     
 -0.601109165736390       0.185826038059574       0.260991137639200     
  0.610854706697400       6.746956222870910E-002  0.417444643309296     
  0.890158577181274      -0.455523748506044      -2.345028405010752E-002
  0.442023592756173      -0.677518800518361       0.642139217388087     
  0.347679749101931      -0.102760266180425       -1.06080160008887     
 -0.165576584765177       -1.22494486263213      -0.596186633499199     
   1.09966830088409       0.992930030129649      -0.189601495626292     
 -0.526182527576052        1.95780432789676        1.64981249085635     
 -0.643996581034021      -0.436317400319436       0.338892020931004     
 -0.372605484310088       6.402724009722889E-003   1.00399549294467     
   1.48815761792422      -0.130204152113225       0.166007784570363     
  -1.95869530227996      -0.688111137921576      -0.850972287747817     
  0.757351319676736       0.295787128985597      -0.560142396709578     
 -0.261917244243870      -0.335537180851488      -0.228097328964735     
 -0.252474709943233       0.516184393910787       0.793690551154993     
  0.570977859873172      -0.310034321157046      -0.707021951493090     
   1.11815251011471      -0.925765020213054       9.015263878974143E-002
  0.684511837915305      -0.776650532172536       0.331161757379712     
  0.217159032765873      -0.333788349617391       0.531417454585438     
 -0.768412347232113       0.535937545707474       -2.91980697733019     
  -1.35751528375595       -1.88616222592219       -1.31730543533474     
  0.215540167217425       0.486036516877370        1.09970729843237     
 -0.725950417762712       0.866950127097676      -0.929206730928365     
  0.223830006525512       0.920956804904421       0.435468136816282     
   1.01827939597847       0.868896626920350       0.415417285519466     
 -0.960463666436059       0.239256878016380       0.201450298126208     
  0.285849170022019       -1.05081980013738        1.03635339269412     
  0.250169333865204       8.675257157935245E-003  0.749145473827729     
  -1.11282938374596      -0.191672991703571       0.193062015578682     
 -0.139849229049111      -7.376954506850747E-002  0.633391932706907     
 -0.556964945560541       0.584254025098152      -0.127453547534851     
 -0.864381286781051        1.16741334679310       0.371435171405001     
  0.284615462921769      -0.964425863933275      -0.773585887600114     
  0.365802668101326       0.407917000817141       7.058837560441227E-002
 -5.017150758325910E-002 -0.424576765659046      -0.130542103178217     
 -0.280496159366670       0.590933414482993      -0.594599727660228     
   1.13306343331694       0.167525440816342      -3.400678981993076E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.30177398883913       -2.64498852553350       -5.09294995794410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.79055511137031       -9.98488694232628        10.1527343849334     
**************************************************
     Configuration num.    994
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.644369738266578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05010756452067      -2.961618862381111E-003  2.415803198323233E-002
  5.113188092636860E-002   7.92345995238599       4.052709371129860E-002
 -3.746618932177005E-002 -4.283096734322672E-002   7.97087581831248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.32196864990287        2.26172635783660       0.324998010170833     
   2.20164300503584        2.20318191172276       0.223343286086680     
   6.47109236082198        6.14134063372338       0.319995628863685     
   6.52642156086049        2.49508943817116        4.35075751867179     
   2.27179719423624        6.26282531225398       0.404302708777826     
   2.62261332220081        2.46775442762341        4.27830479690102     
   6.70107548811152        6.51020806474839        4.30616384385156     
   2.66172571287752        6.23953075565108        4.45316211243659     
  0.418553730287956        4.17214922565408        2.31076014501537     
   4.57987661883538        4.36706077700932        2.39122626091201     
  0.234048997474692       0.488762624331623        2.20386552917196     
   4.46159147294539       0.431358630761813        2.33665143205959     
  0.309440222332205        4.19358862314357        6.30293317512306     
   4.47267898401200        4.27231739309501        6.52026540714095     
  0.312908524090002       0.177259810076145        6.14423749929067     
   4.42815420238613       0.375744659449279        6.28086946640344     
  0.713148337222688        4.10241202728386       0.458131120109901     
  0.578809334953880        2.21024446380131        2.72209886808376     
   6.49393473015891        4.17532611771825        1.94476505247857     
   4.30664211555235        4.83700086267275       0.357121631128110     
   4.36561021322371        2.35105850809378        1.96140891277230     
   2.26466137142078        4.55621615778349        2.81575561341485     
  2.799336663164168E-002  0.622183905938830       0.253262442028762     
  0.227551145232450        6.48029857478603        2.04652640761849     
   6.48598781323393       0.616668649858858        2.77251390018029     
   4.92528147553841        7.91346001604518       0.400434625393733     
   4.55539008166197        6.31701410373373        2.61110607612246     
   2.15917172894685       0.202801252046575        1.90791756740298     
   7.68993420382496        4.36818579111971        4.43262691567802     
  0.800019491580171        2.44791611978249        6.06792944665517     
   6.32567427592365        3.97922106065626        6.82183335405148     
   4.55420863876723        3.82057419036583        4.45803564033511     
   3.98696478669432        2.21579032129956        6.60453725859526     
   2.61054014174896        4.55100795247070        6.37885387751819     
  0.590532887843420       0.162597860881704        4.33624464293269     
  9.326535031177736E-002   6.15279753844557        6.52574137573211     
   6.24634261244810       0.667409384479363        5.82534072332572     
   3.86357886398203       0.518593615498766        4.30879624625454     
   4.82478859091457        6.27694633955986        5.81389191131425     
   2.50509928016455        7.70258304037219        6.52816705890800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.226505973718     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.805694776015395      -0.453505430116777       0.498298792283523     
  0.583516563558945      -0.221105757740662       7.610415207028880E-002
 -0.381509225654261       0.129128419216362       0.509523459660924     
 -0.501359284576113       -1.26625332772252      -0.385844194979765     
  0.480157808418761      -0.353514389833732       0.324236890488994     
 -0.887916184451397      -0.534061674465420       0.396172425219461     
  -1.21329792277133      -5.410610681708857E-003 -0.420074569088012     
  0.720111664679982        1.17382107849921       0.154419917624542     
  -1.01139990576825        1.67439291297573        1.26532613514868     
  -1.26532097860634      -0.163962104067034      -0.402881625129639     
   2.13729476266013       -2.67361896698547        1.05372339243932     
 -0.777048422909579       -1.39675043805120      -0.294735416612816     
  0.718504253160111        1.80293854011070       0.659103421361793     
 -0.997655695907034       0.468286983993141       -1.24603359631486     
  0.568382404340707        1.71491474042233        2.01031299300740     
  -1.13500806525278       -2.15384835601574      -0.254835891219743     
  0.469133749417558      -0.333095072144724       -1.47719274571130     
  0.120582081720551        1.52718051358018      -0.424801505928229     
   1.12582773903817      -0.433408134275122       0.238463591446987     
 -0.140111993705295      -0.127896640869125       0.526905835235501     
 -0.503927082868295       0.210693699177027       1.562741479649525E-002
  0.169503031654369      -0.676115624665515      -0.225098198228767     
  9.137606360314196E-003  0.586754733156310      -0.143390254598387     
 -0.904121288128333      -0.633852193547086      -2.759427635067630E-002
 -0.496834782966089       0.125918463581176      -0.535826647038247     
 -9.099106057590735E-002  0.940414852520671      -0.417440964528568     
  0.368538451330905       0.485911016016087       0.786986620991661     
  0.723606261925067       0.821162625348796      -0.504962988863503     
   1.76774501716898        1.04287519525504      -0.478650703181584     
 -0.173639211117024       -1.59027674101825       1.481457349891914E-002
  0.411929607764049      -0.381130676528943      -0.245727255698428     
  0.183450612647626       0.456459198088987      -0.179589256726794     
  0.283003394831121      -0.153192332099586       0.678129266470847     
  -1.24048320014923       0.308122171195840       -1.06266678628305     
  0.286886034067385       -1.03923220548970       -1.66835172865795     
 -8.424105662354198E-002 -0.533070565334638      -0.196151127194151     
   1.38609077770292       1.696385681044545E-002  0.799804217118099     
  0.323248037921578       0.328555104262027      -0.624765411016840     
  0.155518622676169       0.524791003614482       0.446220454078904     
 -0.364129589532629       0.775530682226237       0.772792387413701     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.77475572645159        38.9504078806636       -2.86453358980698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.12110271486857       -4.26877876082131       -1.08953375942461     
**************************************************
     Configuration num.    995
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.644369738266578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04973013210229      -1.532093399313989E-002  3.711629110370079E-002
  5.121292575768838E-002   7.92921382755195       3.114424065608007E-002
 -3.746655717078527E-002 -4.283138786448205E-002   7.97095407764073     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35150091368665        2.24656742184962       0.326701154662743     
   2.20092869860284        2.20091955021153       0.194111346430065     
   6.45775229204508        6.13634567643976       0.323153200352071     
   6.50723039358309        2.49545963136957        4.36764397404986     
   2.28416855963926        6.26597669458986       0.404733605241263     
   2.62341341409300        2.45423410213888        4.27876927692805     
   6.70074298316852        6.49043227795330        4.31304719374051     
   2.66483681999264        6.25520941690230        4.44672003358665     
  0.417730898331781        4.18753320465056        2.29348423765437     
   4.57818938992461        4.35029851420040        2.39542819134477     
  0.179533689603578       0.474367191548604        2.21414492184190     
   4.45528889946585       0.419340169025655        2.35116385937801     
  0.303121784312110        4.21570289843635        6.28573634580084     
   4.46888331690577        4.30139694712780        6.51153252857793     
  0.334270655083417       0.162539653632214        6.15276848237892     
   4.39477074422717       0.371817984780270        6.27783840713192     
  0.729115760273523        4.11646771140946       0.504365193462166     
  0.603497248561953        2.23481019021234        2.71979746735267     
   6.50645278363481        4.17965135814772        1.97776369424904     
   4.31773466789269        4.85853090846793       0.348150665891268     
   4.33669499981402        2.37388831337872        1.94187651633843     
   2.25318396341083        4.49302951228068        2.81236727318296     
  4.497200913415136E-002  0.671788285255817       0.203656475612858     
  0.217492906887709        6.48938704626539        2.14606892669222     
   6.53276682437553       0.573456695533805        2.71659970424589     
   4.95016820751143        7.91004074374276       0.404888834068102     
   4.55393671165432        6.30146453098070        2.59112374060433     
   2.10620901635648       0.217199963412874        1.91406042394478     
   7.68815773319592        4.35820379562054        4.41189325923077     
  0.794124127891961        2.43381564832469        6.09767819507980     
   6.32142161291102        3.96579223179991        6.82322528903155     
   4.59540601634689        3.85101748446988        4.49743124951710     
   3.98405743002460        2.22269617589269        6.58002155920203     
   2.60422317526321        4.53597032222480        6.39059493396343     
  0.572300129613774       0.134883011586016        4.34896401972133     
  7.351284756671896E-002   6.13247107067871        6.53231862142332     
   6.28267104978871       0.580676179302593        5.85700391086597     
   3.85688240884816       0.532175633968407        4.31336192013753     
   4.83709361732640        6.25905090728078        5.82310516045523     
   2.51269626299951        7.69938908192871        6.48930143179510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.979069932560     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01391119571541      -0.396415083114427       0.460841803524854     
  0.503821746960838      -0.178758297526561       0.537585662044233     
 -0.415325436550663       0.202149296684128       0.678867340918331     
 -0.205717849383880       -1.50697234724760      -0.310087284330933     
  0.448651444274570      -0.250104574043145       0.561121978933788     
  -1.09422147250895      -0.219326876022705       0.220963958238441     
  -1.19845396351505      -3.226625228837214E-002 -0.498714190231269     
  0.606360273816802       0.843024931770338      -0.165426441523979     
  -1.09122854001819        1.38365954262277        2.13559517954753     
  -1.25898998933874      -5.270517129446539E-002 -0.453052481023740     
   4.42957093094035       -1.75574244287314       0.421090361917881     
 -0.737236462908044       -1.09802985892783      -0.616924236320752     
  0.862367747401544        1.06945405598948       0.640774296396383     
 -0.781415302692821       0.116967908157343       -1.08602561202111     
  0.207270810454596        1.82932045809765        1.74203368143429     
 -8.440355904142963E-002  -2.03106596489437      -4.515261804489325E-002
  0.497252502944705      -0.203354060812302       -2.12763427558857     
 -0.298430312304557        1.04215445309815      -0.350322705564714     
  0.893538482151049      -0.527915219642061      -4.024767126219787E-002
 -0.198304698205607      -0.118846553790603       0.458334216100605     
 -0.229291706918951      -0.127150433096857       0.230635874556636     
  0.490294643595579      -0.130231666317856      -1.258086285009812E-002
  7.313496738848517E-002  3.247853374244333E-002 -0.142732424763411     
 -0.846534680678508       -1.12170377515473      -0.595240786546407     
  -2.64418280409263       0.631210079709998       0.272556360861452     
 -0.314277225774551        1.02309887417591      -0.317024257495622     
  0.203585638876122       0.486674541872729       0.935451094518368     
   1.13672343751538       0.473535483293204      -0.689527670437652     
   1.77263799903917       0.876949683011173      -0.292329836798405     
 -0.282584023774126       -1.12516265972522      -0.172643669311841     
  0.560966461957880      -0.366887175032263      -0.247261722296416     
 -0.126472166840808       0.285984483485447      -0.477232259427827     
  0.345616335113796      -0.257783802358895       0.672060183097225     
  -1.42968689184690       0.492210897129891       -1.09459780614976     
  0.433547940135276      -0.938096354341978      -0.918128394620460     
  0.144528045104955      -0.147701952798182      -0.263433232731628     
   1.22073245258537       0.457110495464646       0.493810478289212     
  0.497036593798911       8.697884448270729E-002 -0.897742974544541     
 -0.189253128215333       0.665842271673400       0.419926132788511     
 -0.894949815178912       0.584918368763446       0.926674163540014     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7978720730262        32.6915151181251       -2.87539163398992     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.22567360849146       -3.84175937839817       -3.21366730845655     
**************************************************
     Configuration num.    996
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.644369738266578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04897316812450      -2.684937759218676E-002  4.799633898636774E-002
  5.130372139250358E-002   7.93581175419759       2.084321561047117E-002
 -3.746741412880790E-002 -4.283236753019482E-002   7.97113639418013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37628676547424        2.23023185690245       0.327381062753137     
   2.20163148856210        2.19930853768365       0.168799686932471     
   6.44471459428406        6.13342399788833       0.325673143182968     
   6.48941819555918        2.49255421551806        4.38062704329180     
   2.29598591050279        6.26994635764513       0.403172759501476     
   2.62151497712468        2.44072352998384        4.27835777750558     
   6.69739221758133        6.47347465528025        4.31648623729578     
   2.66979128779379        6.27190385587491        4.43970145856568     
  0.413678042509119        4.20621919440266        2.28574096541722     
   4.56810820919748        4.33767775376756        2.39278545425388     
  0.149678229410529       0.453399410991799        2.22678790894378     
   4.44653224377506       0.403695191129548        2.36030947758592     
  0.302179707902940        4.24036187325856        6.27161695950170     
   4.46217644450997        4.32892118364164        6.49844047146877     
  0.355968746326381       0.156607651146323        6.17004619196484     
   4.36391820579658       0.358625026592543        6.27388691680119     
  0.749099170682392        4.12576499950493       0.520134482114123     
  0.620257558477730        2.27212706142578        2.71129885652326     
   6.52335905670048        4.17550163137568        2.01254267958982     
   4.32636012029954        4.87382851900111       0.348040630522265     
   4.30707574063465        2.39424025833426        1.92863218282838     
   2.25457154938768        4.44080164973219        2.80610670542297     
  5.948190850265087E-002  0.712171715963258       0.149070162381157     
  0.197422805381353        6.48695204010821        2.22673819390964     
   6.53789357655728       0.542701210101670        2.67040816908160     
   4.91268191488529      -1.141359851466966E-002  0.381428107852044     
   4.55259115074409        6.28940012419592        2.58599034837958     
   2.07020621866500       0.236978799477181        1.90994965910895     
   7.71444570986819        4.36414703257394        4.38128716592955     
  0.787667683360230        2.40244742398777        6.12168562434153     
   6.32106382196300        3.95010393832596        6.81845669062362     
   4.63372451534874        3.88547771266196        4.52182771789738     
   3.98525102240115        2.22458693965062        6.56248633962775     
   2.58017782094259        4.52946382597324        6.38258679731698     
  0.555767401750027       9.439737492374653E-002   4.34613060790393     
  5.676192417634906E-002   6.11697248874313        6.53352963957653     
   6.32329518061629       0.510069111418049        5.89266281975655     
   3.86092328739662       0.545687768036643        4.30278056297608     
   4.84376491505803        6.25021077757979        5.84108389688503     
   2.51229735271435        7.70963817768590        6.46710576764484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.902855944478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.17138177299755      -0.437577093387832       0.382660277982839     
  0.499699767460084      -0.186407942439041       0.825629468842062     
 -0.468675580374823       0.331119700706576       0.697133208810075     
  0.114019047507676       -1.46684018031826      -0.180844225707929     
  0.436299624058964      -0.155683467267256       0.644635353856307     
  -1.21690495753251       6.154163675708481E-002  0.140567205317286     
  -1.16852455575692       1.439817223025162E-002 -0.464550631088106     
  0.412011703659630       0.591695789622227      -0.384289568405617     
 -0.914141036488895        1.06182531282666        2.50632240355267     
  -1.12723449973727       8.435836515358524E-003 -0.449338267953468     
   5.80514362328599      -0.846162189695500      -5.189078794529255E-002
 -0.682782512947654      -0.795077996506784      -0.908022575529112     
   1.00118116443155       0.142058598371084       0.521339238364283     
 -0.610586577056633      -0.238840533081139      -0.843191652424336     
 -0.163616295717077        1.86411611433402        1.15244725683178     
  0.841499643978074       -1.72799017360297       0.186172173039277     
  0.365062022722087      -6.911438008478434E-002  -1.86155563389503     
 -0.617198770793373       0.844116244846241      -0.389260522439490     
  0.500910827187027      -0.563966141777724      -0.270035453207568     
 -0.281139989256799      -0.117036223354159       0.214483765918375     
 -3.512446147052586E-002 -0.463787363375495       0.364124830844762     
  0.629926180056751       0.317933547347559       9.468832425684723E-002
  0.171938526592212      -0.396761390547122      -0.105102803776092     
 -0.545041592220390       -1.82874640549348       -1.02725275632583     
  -4.03933894859622       0.946354015540558       0.808738369642560     
 -0.439001927251015       0.915196330470728      -0.180918188752130     
  6.026141040588479E-002  0.564488487118188       0.958974540352974     
   1.41626481261923       0.117844475138781      -0.780690089146958     
   1.62338957917517       0.491880874471301      -0.204226171374363     
 -0.356650173259309      -0.492607622209124      -0.425613780923243     
  0.580097711083002      -0.270996839686297      -0.284875656743071     
 -0.352777332096280       0.124954986490574      -0.641796505902060     
  0.359021438441998      -0.316003802325228       0.584863765884186     
  -1.29459685584425       0.599164075053561       -1.03760112114873     
  0.622946741459113      -0.767095818111477      -3.198912345970280E-002
  0.295326435252136       0.316546626692262      -0.217928476782991     
  0.916963226010354       0.783383120523213       0.226274471460176     
  0.568585239107447      -0.123524874504092      -0.948228874519076     
 -0.483728967621636       0.816288599781968       0.399750552664177     
  -1.25910117432379       0.352951447684760       0.971566309014955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9330567919231        23.8973111584172       -2.09441597652443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.58935428940002       -2.94623494706026       -2.98332280789648     
**************************************************
     Configuration num.    997
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.644369738266578E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99125884621453      -0.280803405032630       0.233176858149303     
  5.245300041068574E-002   7.95404130612356      -0.200180596698120     
 -3.789300758017812E-002 -4.331890164404487E-002   8.06168076531483     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21042204541725        2.05071220649865       0.420997643426717     
   2.44933036051020        2.16185441541627       0.364194847881174     
   6.39533351299245        5.80702451888012       0.303898891791192     
   6.50495100972700        2.13726129549215        4.47350173254329     
   2.33751440263950        6.06904096253625       0.211928553174074     
   2.31662802714464        2.43689367688723        4.24425081966245     
   6.45961669051284        6.13254505671743        4.34287304664252     
   2.53662502703030        6.36897757291567        4.16804070114661     
  0.388680288462654        4.22285164340270        2.21742195420255     
   4.45428471154346        4.17568932822863        2.31014634764333     
  0.322405849514779       0.293613188534942        2.32170316969727     
   4.38164267089303       0.176710356127986        2.42486486969620     
  0.343452081595030        4.27580163144117        6.08688517143686     
   4.32241643199163        4.13039366877893        6.32670961227379     
  0.459311441044432       0.226823617928654        6.32364345166514     
   4.45368859976998      -0.106237046420360        6.52569498413255     
  0.870073459042800        4.15855929523529       0.190932659568027     
  0.729421673709877        2.02292944994044        2.26727623731919     
   6.45541594802563        3.89145381169207        1.85662290410888     
   4.20368617303989        4.66911880796321       0.163217617957256     
   4.27702371657897        2.28968031847638        1.98224879050767     
   2.33813200374792        4.30744924583513        2.52229310292119     
  0.504385199419038       0.479302160820989       0.153040049886113     
   7.82312981936269        6.22863301975691        2.25413256879598     
   6.28420072538086       0.562626393856356        2.77605840687172     
   4.82920970031008      -8.970911710068831E-002  0.602669796050274     
   4.79962489383996        5.98393846658043        2.85842269313040     
   2.39801842279591      -7.945104875013653E-002   2.05482661359275     
   7.90518126701782        4.18260744266926        4.28730907376326     
  0.675808934025984        2.27582469270548        5.84224222027715     
   6.38068083942832        3.76795759871777        6.68783877843101     
   4.64857107522560        3.71964224836962        4.51908169321239     
   4.10990009970426        2.25916894253214        6.87712193798782     
   2.23090392955929        4.56134917498993        5.72292351881061     
  0.743176905270928       3.090297498381437E-002   4.34582888659760     
   7.99811953358124        5.81633803094209        6.62035471240163     
   6.40949975623524       0.184219869426220        6.14482995590061     
   4.05514946351169       0.563599066159749        4.34598746054091     
   4.62912964790899        6.08792844839314        6.06320264544784     
   2.43852222155488        7.79571188412731        6.47127770730959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.765340557584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.464972819351801      -0.864090134865532      -0.470878065262985     
  -1.24444451904940      -0.608615587083605      -9.497305264429366E-002
  0.347555363713268       0.847606957014364      -0.208281493878243     
  -1.20680334672357      -0.634373485663805       0.621117965126521     
 -0.645421525321312        1.10573293219212      -0.716979334253796     
   1.28558908566228      -0.916854631110508       1.490960287401242E-002
  0.929500555743490       0.338108385270786       0.606971994533680     
  0.235018369543663       0.310158265538793       0.368280682240538     
  6.074217899777948E-002  0.377280472109155       -1.71023903228495     
 -0.122165861507801      -0.511496180096819       0.536613336673484     
 -9.484857612856952E-002 -0.732456956655943      -0.714187641366691     
  6.044425477045998E-002  0.399195718160945        1.01478972204179     
  6.944246554534328E-002 -0.751271876400644       0.948623856170342     
  0.286052494747754      -0.113574385273368       0.336588055907758     
 -0.121901793473357      -3.421485764823804E-002 -9.275421815410972E-002
 -0.970219826502468        3.81674928941504      -1.530134768850134E-002
 -9.103849189266601E-002 -0.176037612585676       0.985631855508083     
  0.271502621897993        3.21300159797734        1.10244211705115     
  0.108344095906842      -0.279719945089675       0.517192469885849     
 -0.291227125282349      -0.272318370678031       0.578689772752892     
 -0.517804006176419       0.118811428433017      -0.280313081574856     
  0.225060067975853       0.719885687823783       0.252052004370838     
  -1.27550749963276       0.416978715074054      -0.183064294983942     
  0.393128308817277       -1.82115845237024      -0.452001798310666     
  0.494563534143273      -0.163027270558272      -7.781035353747197E-002
  9.043342814158836E-002 -0.300490257860464      -0.763484763096528     
  -1.43214500781135       0.450610551647596       -1.12307737609166     
   1.04814755242053      -0.660837136078851       0.227658961002306     
  0.123834423612095      -0.497630441579395      -0.481064457560272     
 -0.583200742950282       0.483952114039140       0.408030384735229     
  0.597951157320972      -0.469389616471071       0.369244519698248     
  1.823950600637382E-002 -0.262109822177042      -0.944629812794044     
  0.291044002625385      -0.802523741463450      -0.167271817726685     
  0.543580438575799      -0.175939844722238       0.188132733688117     
 -0.232308335980204      -0.229302120034290       0.580490922977465     
  0.261787813359917        1.37490704572916      -3.966701934707981E-002
 -0.115784092735126       0.445589211439416       0.249154738566830     
 -0.463901203938696      -0.370893586738110      -0.332562281869470     
  0.182502390621567       -2.29237284270996      -0.799012298208889     
   1.00452703710440      -0.468189320367591      -0.212796438773592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.3344537097225        22.6320474818364       -13.3336273138277     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0822630840455        17.0282325601530       -14.5396654627625     
**************************************************
     Configuration num.    998
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.654501830305392E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00075801771043      -0.213120699075425       0.188505233252181     
  5.228723811628924E-002   7.96847666176992      -0.144611660087866     
 -3.807045760282415E-002 -4.352176070875373E-002   8.09943299259014     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18422929996107        2.10973752496445       0.377612324867680     
   2.39986400412719        2.15348320097888       0.471503628347075     
   6.46847733680531        5.89806531385857       0.238460044522652     
   6.50507522860594        2.18246790029947        4.45743385120632     
   2.29269568336159        6.11421123953225       0.155099565644410     
   2.39297627190922        2.49404238828039        4.28687917152201     
   6.55305252109069        6.20084098421084        4.35924237350129     
   2.49272104904522        6.36534785763317        4.25715522400367     
  0.440201854257376        4.25206150613577        2.19963042752470     
   4.37330344636549        4.24208563524645        2.56423517327652     
  0.405431864873290       0.295416073956969        2.25612027621336     
   4.25211764657181       0.221801822168718        2.37893243950284     
  0.463237810710237        4.23222624375217        6.19214970531330     
   4.26831281629903        4.13597098237197        6.40642568628546     
  0.454997525813218       0.151323658351013        6.24985832351859     
   4.41891420176338       3.961321176547688E-003   6.56469343879417     
  0.938905567316773        4.19144539752574       0.370203117252275     
  0.958691655439664        2.31292207755742        2.51553971504152     
   6.58821693870601        3.94178202964246        1.83065307648470     
   4.19429765959886        4.80163351978221       0.393368571871619     
   4.16762616360227        2.37924216703619        1.80692959084517     
   2.32539541772893        4.46253862270108        2.68002256977217     
  0.119104740405581       0.482612200880319       0.318312184157702     
   7.97936366668323        6.10939214054066        2.28405731401964     
   6.47539059418842       0.530046599091480        2.57717260110297     
   4.80609104832571        7.67665582377106       0.202369867563087     
   4.30750179847391        6.13072685025905        2.88429453843006     
   2.42938697139896        7.75289736778533        1.84040434740438     
   7.86570915020737        4.28277831065802        4.19656565418999     
  0.476597955273098        2.37846308936794        5.71265056271668     
   6.57532704923269        3.63764847018293        6.66777267089291     
   4.72543742410014        3.61759066052360        4.26623093353537     
   4.18732501019508        2.17405648278066        6.89042317192855     
   2.40399616819594        4.39602832091807        5.86123460857958     
  0.839681804297062       9.107792149198715E-002   4.24769567634607     
  0.131787827875185        6.19749324885695        6.32036592366620     
   6.41592852314631       0.207403931304647        6.10692064437874     
   3.73597142493961       0.426878964299643        4.22903597403015     
   4.70058918866436        5.87630962068158        5.94318003371582     
   2.55040412780532        7.75953563726390        6.53352194814340     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.069246831285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.549300382199947      -0.763964581061382      -0.243754858041303     
 -0.733969879174156       5.630447046935146E-002  -1.08508778777771     
 -0.437967089868804       0.287912851071096       0.264754766028638     
  0.571773886668672      -0.512939338445783       0.322583911842801     
  0.833949121652654       0.414953404926473       0.445667188132784     
  0.291729691000923       -1.33817990004043       0.546625896742772     
 -0.372963836987641       6.025564229547499E-002 -0.287160123039716     
 -0.159790773045033      -1.890286292906937E-002  8.765370418708616E-002
 -0.271427205352052        1.00372366984592       0.501276495957026     
  3.173342650937965E-002  0.645503686936668       -3.21888218133651     
 -7.994924627106048E-002 -0.135410014282206       0.120800047539063     
   1.12350850908687      -0.888359118935808      -0.247575891743139     
 -0.977418671269927      -0.261730649938769      -0.137859165600448     
   1.59848482747024       -1.02762014421992       0.396367776110112     
 -0.170304286063303        1.66248193757789       0.700738153257412     
  3.728363211070160E-002  0.495904875988757       -1.28223271684815     
  0.110003841232670      -0.635093156436438      -0.828878379993405     
  -1.19623876782913      -0.576821306673348      -0.901683900984541     
 -0.675895889299251      -0.390014020024411       8.243515379543086E-002
  0.326802656636600      -0.742025686956232      -0.138288584253924     
  0.242773073498880      -0.660431545488051       0.846470360095591     
 -0.353170548922258      -4.771963279988775E-004  0.145755082012854     
  0.520090530520250       0.362664902470046       0.162820731305968     
  0.466791946209156      -9.707869519856718E-002 -0.774484745517255     
 -0.837406452856117       7.171542847778370E-002  0.989695815204774     
  0.120715677971356       0.620777337025140        1.41963729286183     
   2.32062677453364      -0.480353688052653      -0.109668303571824     
 -0.709880810256498        1.03129799605029      -0.471994477905479     
  0.276267967080368      -0.392072014971016       0.246578298802121     
   1.02688523123645      -0.655369811892867       0.706918923660945     
  -1.02693103522762       0.840608863522477       0.671279421806152     
 -0.272020591294836       7.223760515960458E-002   1.06735860076335     
 -0.306629689347628       0.364521473514391      -0.105007807554604     
 -0.700201320152582       0.183502117275209       0.296439024213841     
  -1.16453520907835       6.053675208020673E-002  -1.02623003018366     
  8.529753476321771E-002  -1.18500614632767       0.371470953483166     
 -0.732434789836359       0.123970172200788      -0.159110240142219     
   1.16870093321996       0.906878038615487       0.514874690803396     
  0.245777943474673        1.17859805457545      -3.564755517792219E-002
 -0.747683158244221       0.347779395568332       0.161404904654772     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.683885575939308       0.917392016209545       -4.21304327280838     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.9680317952981        15.5208773124011       -11.1226810347219     
**************************************************
     Configuration num.    999
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.654501830305392E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00176593320149      -0.202118262177353       0.177262391861486     
  5.225196238613337E-002   7.97059013859194      -0.134116738562580     
 -3.810541390472037E-002 -4.356172239826937E-002   8.10686989360717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18126624739264        2.11605233042381       0.366152470925024     
   2.38278512915945        2.15066013177260       0.485365051545775     
   6.47834706758233        5.91398532921043       0.228381843944910     
   6.50268962969445        2.18856080004207        4.45413449633496     
   2.28496947015338        6.12638005958961       0.146626349193775     
   2.41044047151561        2.49419759157548        4.29271247689132     
   6.56914592115216        6.20985805636628        4.35898299132955     
   2.48477371518563        6.36495886605017        4.27374499697774     
  0.446620078142379        4.26850014813247        2.19213537474675     
   4.35842527316318        4.23896273129943        2.57901945633110     
  0.422485436729955       0.294200703922931        2.24341343808036     
   4.23869801146433       0.220379309101095        2.36596488800349     
  0.473315064918760        4.20736991584889        6.20982613352825     
   4.27713184533209        4.12021149573874        6.42127162850265     
  0.450424512946542       0.158556558529944        6.25286882742130     
   4.40953455396095       3.988557459349605E-002   6.55571562047740     
  0.945686381340833        4.17301735530415       0.367357768857643     
  0.938171706617672        2.35889824796715        2.55360766237436     
   6.56251988176360        3.92756405543673        1.83199840777503     
   4.22488903072035        4.78290980853736       0.426306306910208     
   4.16793574931867        2.38499756934726        1.81367106756210     
   2.33163841979257        4.51908593151391        2.73010177521636     
  4.377095439422561E-002  0.498097338724842       0.306123971775535     
   8.02954500337687        6.10060661689216        2.25129492379177     
   6.47417385886118       0.526210648313731        2.57109944163833     
   4.79864655738775        7.65725539424527       0.225047978524437     
   4.29582960370152        6.18931177564370        2.88518358026691     
   2.43659975243820        7.74738405231643        1.82365731085470     
   7.87516446259690        4.27278692099269        4.18531742558238     
  0.480647502003161        2.39258326868180        5.72208726894583     
   6.57753692363558        3.64257790206512        6.68998365153700     
   4.72415128181644        3.60651085892109        4.24751196325323     
   4.20256050190762        2.16285726164210        6.88275697243770     
   2.41354427077459        4.36098864630310        5.91131635613390     
  0.806888404785157       8.870099136904562E-002   4.23655071877643     
  0.165864164372091        6.21890442367733        6.31764594120312     
   6.37674181569403       0.225201889333357        6.09800598902430     
   3.72677716380894       0.408472693363569        4.22625019643558     
   4.72971632361889        5.88232008643129        5.89364311028078     
   2.55597386713686        7.74811067040762        6.54796450348126     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.935750332545     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.566225055606195      -0.805076883723871      -2.555712737000088E-002
 -0.542222143168690       0.125059570830169       -1.09513350624159     
 -0.558764872403093       0.223261775631807       0.345160101074493     
  0.760854204974275      -0.664807173133200       0.103783066612511     
   1.08881064234561       0.118206522918879       0.496953465188528     
  8.495033088935373E-002  -1.31304996962553       0.542743347816703     
 -0.423019197680587       0.183463557158582      -0.413083585442107     
 -9.990339263133147E-002  6.403242691925518E-002  0.197655190077743     
 -0.563337256636859       0.933769727201020       0.900127308964613     
  0.254679847498005        1.30653480403198       -3.68628384870873     
 -0.631196743292496      -4.486080070212196E-002  0.258635243154053     
   1.38793110608688      -0.986442071565190      -4.971154596446461E-002
  -1.07311680977719       0.308603888168267      -7.987750486448664E-002
   1.77137716272400      -0.467343673422651       0.284460615787632     
 -0.265260781695468        1.78558140843274       0.621830379104374     
  0.192272647857878       7.490244988244429E-002  -1.08913654110854     
  0.162583437680438      -0.592138962630341      -0.734066369981604     
 -0.885509077215466      -0.676038766221855       -1.14499619196334     
 -0.187701730959812      -0.131586680851887       0.158935904134731     
  1.006750173708685E-002 -0.535382297589221      -0.271458924169853     
 -8.725197484920340E-002 -0.875793641784678       0.761036505364625     
 -0.469590116038907      -0.399656527894063      -0.170836424916245     
  0.914105064212326       0.319962228585861       0.217987308648009     
  0.312825390287593      -0.386078587838494      -0.787359748951453     
 -0.761068452221411       6.608877844132111E-002   1.07435204263504     
  1.873423767521179E-002  0.748648990152718        1.06541300689318     
   2.36687189498718       -1.08390411801413      -0.141357901352024     
 -0.978068875342567        1.30847581014619      -0.466977922180439     
  0.183600223518164      -0.151976237169733       0.284811849545325     
   1.03279678593013       -1.17043212532517       0.658923216141968     
  -1.01303239217171       0.935309280549005       0.494646068668607     
 -0.306825399091517       2.820542605242806E-002   1.39978521138133     
 -0.501529610659800       0.322471589980207      -4.017205545697174E-002
 -0.554812363987947       0.287588907685917       0.182909241786438     
 -0.979313059530203       3.670303215125297E-002  -1.06228882032122     
  5.456457475214886E-003  -1.56015697958353       0.432161887230484     
 -0.626152376432145       0.159023651729575      -0.150908882382160     
   1.05513592160101        1.21993874895759       0.339826121035434     
 -2.995524608079998E-002  0.771454544181032       0.377836540385002     
 -0.618638191630626       0.504092104099908       0.208206817974291     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.39406874714739       -1.18336468247302       -8.21301731012172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2614201533061        16.9349336902539       -9.32990198285467     
**************************************************
     Configuration num.   1000
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.654501830305392E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00207936305804      -0.191051303657422       0.166988982888718     
  5.221115181896659E-002   7.97311637706860      -0.121862479699252     
 -3.814463921464876E-002 -4.360656437443543E-002   8.11521501970746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17823322510684        2.12091075333886       0.354968468477873     
   2.36331350059551        2.14938345231307       0.498308971503047     
   6.48605060177393        5.92963814461466       0.220602596547303     
   6.49976486244469        2.19495101160022        4.45283251764181     
   2.27902468881457        6.13922888198734       0.142576265551720     
   2.42788560251985        2.49205664744304        4.30110488421684     
   6.58471221319921        6.21864814282150        4.36019337533111     
   2.47705034212729        6.36391023245286        4.29173075729302     
  0.451639864671027        4.28884111604112        2.19057231276868     
   4.34534080281490        4.24028222809563        2.57826851389008     
  0.438487221661031       0.293676556504102        2.23359688671560     
   4.22815983584744       0.214841440370979        2.35599340352798     
  0.480798336211377        4.18184044396417        6.22645726419800     
   4.29312378806541        4.10230321931176        6.44117172605364     
  0.441614983088770       0.171985196987782        6.25985631984534     
   4.40021833955595       7.574328699878680E-002   6.54289083075728     
  0.955706020011226        4.14864693207419       0.353698930628279     
  0.906903082198996        2.38745598817499        2.57597858301736     
   6.53511634214537        3.91502380257729        1.83478488782647     
   4.25839678246860        4.76015063201682       0.453961426612962     
   4.16733999763189        2.37954979541270        1.83393382783407     
   2.33092594273822        4.57286702470662        2.78020852366462     
   7.98070668154704       0.326292753900516       0.452963433813651     
  7.754905396052578E-002   6.27683066026188        2.04390455666605     
   6.46222666654262       0.521582702942245        2.58021846285347     
   4.79187368514969        7.65006279391512       0.264354974991772     
   4.31856137505220        6.23952630532640        2.88979453049358     
   2.42516947272185        7.76000246896760        1.80235187741663     
   7.88478345535382        4.26522291088816        4.17999866143205     
  0.500085398434728        2.38725635184009        5.74107773893401     
   6.56578004208502        3.66557488118460        6.72154510847319     
   4.71652857030188        3.59629072171663        4.25152442787672     
   4.20957540046651        2.15656923333479        6.87273281292985     
   2.40869950441023        4.33097379744005        5.97021173489071     
  0.762364059111226       8.604499214832056E-002   4.22606894647129     
  0.203933971941712        6.22108290662822        6.32501430889106     
   6.32744817816739       0.243218908116345        6.08783320924146     
   3.73093807970273       0.408902797340813        4.23030352860737     
   4.75825400053253        5.90556382301212        5.85192995496575     
   2.55204794811264        7.74730979746604        6.56925527252208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.114754219641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.561507506349503      -0.811950238255575       0.238743550857247     
 -0.409066503875013       0.159481566472240       -1.09635303601928     
 -0.625353500302794       0.162387838164893       0.431987921084224     
  0.888693327695463      -0.764715291067525      -0.148509312532504     
   1.18214139127244      -0.163889899259057       0.486594477758048     
 -0.156536790740465       -1.21404978835730       0.423323281419876     
 -0.476785289927591       0.299351725764166      -0.545775618997424     
  7.780763690268298E-002  0.274092235065712       0.301445834405289     
 -0.799735941648966       0.655558057127894       0.990581879630738     
  0.588477438981832        1.47314146651808       -3.58787014743072     
  -1.25892375751002       8.098404135318321E-002  0.286878128352387     
   1.61653414453551      -0.972835091099173       0.153411054933320     
  -1.20311128751299       0.725114571856625       4.593055132916567E-002
   1.75217766975182       0.115738499005722       3.975735118286194E-002
 -0.338743585096295        1.71037590375413       0.530759666517871     
  0.200478593012185      -0.316239657456887      -0.880990286458243     
  0.141598404206280      -0.482264836243953      -0.410004242605137     
 -0.467269008093839      -0.565384674354395       -1.16177862377530     
  0.263584570205705       9.081408031223036E-002  0.251671025237006     
 -0.293307544449335      -0.351967961058865      -0.322650169815848     
 -0.367899027742057      -0.988313203086656       0.637186354670400     
 -0.450788857851974      -0.743559362385498      -0.483914817537404     
   1.17450960184479       0.225959292814360       0.196247609008026     
  0.148035789163882      -0.590222498446651      -0.770664415478738     
 -0.524388075817091       4.061802179940793E-002   1.05768086104211     
 -9.186480189892912E-002  0.851320921227573       0.683407326810940     
   2.07202627923643       -1.38350594376653      -0.135114133591779     
 -0.987746211383505        1.42129202647621      -0.341738305160637     
  9.459730717594965E-002  4.879969323929730E-002  0.341039097876967     
  0.828619313142886       -1.44637604010980       0.620089103015462     
 -0.856869401292915       0.893238065444318       0.261569989665172     
 -0.397912248118124       0.141178104017382        1.26046266135393     
 -0.604110989569520       0.223023187667431       5.306378826496177E-002
 -0.149366597543285       0.386518640712649       2.393491248326652E-002
 -0.713535335171180      -0.106145065670554      -0.870662973015506     
 -8.440230051654903E-002  -1.52547413995161       0.444435305658872     
 -0.325320531850905       0.204891435265755      -8.867438911556923E-002
  0.832704234745147        1.28728587837125       8.827871766401514E-002
 -0.356356416366308       0.346461843693133       0.800662690158965     
 -0.445270085485209       0.614185362213432       0.188886203388992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.95118059277106       -4.25127380572415       -18.1431316671762     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5804256188546        18.8008198818559       -7.16582709588207     
**************************************************
     Configuration num.   1001
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.654501830305392E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94271678218246      -3.059140285081919E-002  0.141732249883018     
  5.120633887241512E-002   7.95924079962489       7.424161117849772E-002
 -3.798296056456975E-002 -4.342173498277969E-002   8.08081812839717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06660575099898        2.11166648756265       0.337329794100345     
   2.15165567183022        2.08115362860857       0.325962908711312     
   6.28302070333477        6.13202794881893       0.376304876031051     
   6.55965652810583        2.29814080790867        4.33558057417038     
   2.43465753600623        6.21157163783455       0.210848084920434     
   2.69822223245466        2.32042955719318        4.40367355353104     
   6.55951166795059        6.25723552602942        4.46722047891531     
   2.51525663652720        6.19384188538769        4.57056672821326     
  0.443144658421357        4.21815912582917        2.33156505265205     
   4.39097732726288        4.16438452922058        2.24631525862312     
  0.365032138928455       0.177826975822503        2.17443139644527     
   4.36050250947574       0.180412754822902        2.35939815728731     
  0.361910154781695        4.27425592398458        6.41642464614892     
   4.32174770644315        4.26870167052500        6.40207344006298     
  0.310987480078145       0.326215431154057        6.33765489454346     
   4.33818370511560       0.304544519527869        6.51476766553278     
  0.817886880458175        3.93444603687441       0.399477669465655     
  0.680573260036970        2.16350266112138        2.71898178249997     
   6.45095592245020        3.91513438530043        1.85221657600920     
   3.99000053537220        4.56696194502576       0.180089570210737     
   4.36077409275527        2.16836334251369        2.21641716111841     
   2.35976135852544        4.25608919440064        2.50271387812250     
  9.730330509923790E-002  0.757250765974871       0.140768918971804     
   7.83287425337698        6.10447495991086        2.38778321814783     
   6.49936103199929       0.298500163638842        2.94878502185255     
   4.89878283895437       0.103688008669611       0.487313206291644     
   4.51526782038930        5.97309935690006        2.47492889358306     
   2.34383733010962       4.633963023218653E-002   1.80322567070430     
  0.204041839549625        4.66837769933592        4.17684160223965     
  0.750868265580846        2.40358143766061        5.89895568231746     
   6.16309538568006        4.01893891677779        6.83020533981167     
   4.75589670103117        3.93768702991398        4.51151301041035     
   3.88387081690943        2.24010361222069        6.69917742802009     
   2.39386149053159        4.53156266984376        6.07269434333249     
  0.456354719500683        7.80935059794047        4.59189657233800     
  0.149117864720117        6.16804476406928        6.80707837713558     
   6.31768976769156       0.348649414676757        6.14369214930803     
   3.95967532181561       0.413141131970747        4.26412193521690     
   4.48963335489536        6.30477330796607        6.22900389179323     
   2.32531688464959       1.440416190162260E-002   6.85063903665486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.457259809737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.918285469593511        1.19558863312347       1.724906890126424E-002
  0.612531907329512       0.507599414781441       0.442126433819317     
  0.185381317419715       -1.01256487241361       0.493559776315891     
  0.586542997847392      -0.810500578818942      -2.839701241710130E-002
 -0.853578113375368      -0.870313060492303        1.23871426934532     
  -1.23437249994850       0.570061589469987      -0.553625993223212     
  -1.23705094056470        1.00109603552374       8.816624317131214E-002
 -0.170405239441172       0.915910509788471       -1.48078907659581     
  8.166920271742671E-002 -0.359977518390209       -1.22324005056088     
 -1.753929376037289E-002 -0.966139559849192       0.365857480833701     
  0.314642456695483       0.120632939376357        1.14187418329583     
  0.158405414966309      -0.463635464040431       0.465785802268137     
  0.109564545294531      -0.793367633801214      -4.322695885641523E-002
  0.279496177481832      -0.502859751354472       0.255179219120510     
  8.592060837033060E-002 -0.439831351652942      -0.113349732229458     
 -0.486003590423190      -0.741992424351147       -1.25414706478281     
 -0.339688395594372       0.602052283123765      -0.194603295865697     
 -0.381553692250992       0.376840878074967      -3.459285868865919E-002
 -0.441157252909154      -4.832964835039789E-002  0.957547483109353     
  0.837296505532388      -0.420164906292349       0.275613692877604     
 -0.351101597066324       0.629261036354726      -0.377685880102408     
  0.502212633597709       0.506287362341849        1.04790381226447     
 -0.424906555787488      -7.174647062932281E-002  3.609547883785976E-002
  0.998392220166470       0.802182398417004       -1.69195435205087     
  -1.45807273853792       0.678557522328917      -0.640290475103398     
 -0.571510626449820      -0.497831930749101      -1.229253803639238E-002
  0.321023853600795        2.41722613634679       0.606094166126211     
 -0.366658165749270      -0.341514112689403       0.200232475682177     
 -6.295015174892625E-002  -1.24352609447057        1.08990703174911     
 -0.824352098696891      -0.446044552221887       0.322880225401708     
   1.21369736400567      -0.183926814190300      -0.133576369310422     
 -0.437784394117367      -0.143199745711167      -0.134745462518356     
  0.804444348944592      -0.421618923870210      -5.011591020658231E-002
  0.159457951153473       0.115047923173612      -0.182010635608041     
   1.95560845793085      -0.340824903269678       2.180238293790985E-002
  0.232874363688636      -0.161816184461018      -8.957444045971344E-002
 -0.263656229721775        1.11828933786421       9.429231920936595E-002
 -0.236793070003935      -0.603112083000218       0.111003978867911     
 -5.104484969340091E-003 -8.125945064708194E-002  8.401227289220523E-002
 -0.205360343932816       0.414481263908818       -1.12357406433233     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.67935332672213        16.3393587196695       -9.84255821970880     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.167035713666738       -17.6747503563648       -7.29050599047908     
**************************************************
     Configuration num.   1002
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.654501830305392E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94084929093929      -2.384118636294101E-002  0.146091094420894     
  5.122713148760896E-002   7.96223575679500       7.394282568911167E-002
 -3.792899936967031E-002 -4.336004709249813E-002   8.06933796477993     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06739773377520        2.13269157074581       0.338086532717992     
   2.15798187945251        2.08261634050216       0.306455676550959     
   6.25797351904577        6.13253033700858       0.393314355943755     
   6.57222199294687        2.31126552893137        4.33277531126553     
   2.44488917348810        6.21256530653188       0.225542617322868     
   2.69585747623510        2.31793522560598        4.40063987945014     
   6.54259304921452        6.25968838875116        4.46672040879059     
   2.51775124453357        6.19020160471595        4.54891503375659     
  0.442191542946435        4.22925651179870        2.32243696916622     
   4.38525511657802        4.15454502989348        2.25444717904954     
  0.395047908963242       0.169080066803390        2.21548379206429     
   4.33531999141478       0.180330797682322        2.36374460877704     
  0.329480527893451        4.24944468132907        6.38449629227725     
   4.31588024384465        4.26583348973479        6.39340267057166     
  0.323498532288239       0.346020827624097        6.32384779328790     
   4.34861919007238       0.296432353643291        6.52846750343424     
  0.875433840740741        3.93846841843010       0.408523899062619     
  0.770043865500003        2.17766522956054        2.70802746590537     
   6.45725675353411        3.89009925148542        1.86912990708928     
   4.02911069857804        4.54072750304959       0.180796093549568     
   4.35793397075577        2.16560797117113        2.19638076193685     
   2.30956974630800        4.23948201455438        2.54870071404282     
  0.100243406254341       0.729646880984246       0.133080104651673     
   7.85273840785998        6.08636702102969        2.40789506505136     
   6.50580635624728       0.323165606548948        2.90784428626001     
   4.86470322765486       0.101306158492796       0.465937174314650     
   4.48255107148424        6.01322736105973        2.49277863717392     
   2.36203124988412       4.511762766177276E-002   1.76500528595601     
  0.213691699266555        4.67004761173801        4.15834715622781     
  0.724563527670781        2.42530436310701        5.87720898144498     
   6.16293656429586        4.04787227374873        6.81255382657574     
   4.70186161019051        3.97885852168902        4.48108832418179     
   3.84818498405755        2.27578753998981        6.64490188605871     
   2.42445870509132        4.51305526250001        6.08445264062594     
  0.451628349277984        7.81046648350116        4.57545440644158     
  0.163073162460414        6.19858261002617        6.80577620638626     
   6.30916365104884       0.326981084172978        6.16511939535454     
   3.95946352456737       0.489769443534899        4.24741495636714     
   4.50273301225355        6.30328649230434        6.20067210661053     
   2.38472070070674      -3.620513796481262E-002   6.89178871631889     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.209869923456     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.830164480504197       0.662060941794319       9.021164664452741E-002
  0.629721838713771       0.347386940010119       0.671639425782787     
  0.499789851900385      -0.688259596464734       0.258140245847293     
  0.411782399490644      -0.840524621805940      -0.219107255128743     
 -0.967457356139007       -1.30205763009455        1.22153486580279     
  -1.37780031473756        1.04205866473157      -0.672198786155548     
  -1.08601991385475        1.04482110627489       0.169327229697093     
 -0.134665455891679       0.504037760488153       -1.12155462069042     
  0.234098048031858      -0.730228732532669       -1.14196810597078     
 -0.220177362443880      -0.478948032979086       0.474865140159367     
  0.318254173162021       0.294407970510838       0.684577643145767     
  0.444384654402620      -0.229588246968744       6.489200779658846E-002
  0.512067699646310       0.315477082312170       0.330001990687152     
  0.184904215933999      -0.335914828691209       7.876103743782147E-002
 -4.745526352204912E-002 -0.901897570649213       3.988836120378086E-002
 -0.500781600621689      -0.512922137089214       -1.45759319769107     
 -0.755791203863498       0.744389743597186      -0.176547824087689     
 -0.965085301918749       0.219213670605997      -9.288266821787437E-003
 -0.196090997270259       6.579370633950696E-002  0.964698246625185     
  0.728679429725188      -0.222594477739969       0.499585835833271     
 -0.330155742248338       0.503365475015526      -0.430309609157592     
   1.16857680979141       0.908808460748145       0.895497767973770     
 -0.398272956749563       0.225919510958783       0.227908540785208     
  0.812434723484133       0.933157406668733       -1.82444150747527     
  -1.28957586443002       0.621337384486864      -0.443158498329132     
 -0.264617438430051      -0.388910614225132       0.329149478430688     
  0.325172774609927        1.91297253163936       0.506933219651843     
 -0.685572552031457      -0.329960914541508       0.552533427170118     
 -0.323853978831928       -1.25502253792998        1.32405070528205     
 -0.851260974119360       -1.20949429436932       0.252188047753473     
   1.23056789458047      -0.375034081998802      -0.220379672101549     
 -5.134461403395476E-003 -0.303142148165398      -1.596518903816509E-002
   1.11962068484493      -0.646260186003128       0.143603271250761     
 -0.328041724129558       0.412976623197363      -0.383246022206846     
   1.94923580429118      -0.215732620468536      -7.787297932414976E-002
  9.174429355304577E-002 -0.503668096363754      -0.134284582990233     
 -0.291069147631286        1.30086466131513      -0.125405912664229     
  1.997897998598641E-002  -1.24409301087102       0.318884600881835     
 -4.364203751025612E-003 -0.414268382169577       1.730878804048126E-002
 -0.507071377709350        1.06357090706910       -1.64286701620452     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.06071604513060        10.8618506725366       -4.27980772057067     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.13514907108662       -15.9124508344638       -6.44713906314399     
**************************************************
     Configuration num.   1003
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717766922290373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11808606902691      -4.436373312252573E-002  6.535601642401485E-002
  5.194428729451752E-002   7.96322916163586      -7.839005335712200E-002
 -3.704201867727686E-002 -4.234605976777597E-002   7.88063414726497     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27249079860845        1.91145568243535       0.499871088995322     
   2.35148807168726        1.93866277505717       0.439040706645349     
   6.45768463249713        5.77193465355801       0.165060099762040     
   6.38562891697110        2.09992488782848        4.19195824112907     
   2.34431406998414        6.00192063842074       0.256053043697128     
   2.60057814959199        2.32564303632796        4.29316184414705     
   6.88012715553197        6.06238505339819        4.17569707229524     
   2.83018700558410        6.19805957845570        4.30319061389705     
  0.447005567055575        4.04618139599583        2.20347049364457     
   4.46448080958557        4.15235909081960        2.33259475793289     
  0.484139187043390       8.102371493751717E-002   2.22772736870842     
   4.69467655579822        7.85684549485220        2.27974055405289     
  0.443230092519982        3.88002929584129        6.19728920069105     
   4.43362763022782        4.03316098697122        6.20839110852642     
  0.452314620721420       5.071403392649401E-002   6.22365791268701     
   4.48754425469052       0.115035251969884        6.25877007620488     
  0.966647133983630        4.01824111741127       0.312049835414895     
  0.880984613845958        1.97005454267131        2.45143969582969     
   6.52793315384366        3.61442206176545        1.99160753912789     
   4.26310539168478        4.47233782823439       0.305090600954340     
   4.24694394061030        1.87291079099247        2.09518698224570     
   2.45868148666610        4.67125861960985        2.75799704777096     
  0.295594153869368       0.522448300429515       0.351504679247493     
  0.222499052886253        6.14692128944715        1.78821361762251     
   6.46021138125642       0.315068646064055        2.60669861909770     
   5.11792967325696        7.61948539438711       0.442584809040815     
   5.02308655649114        6.03814838453652        2.59519822980491     
   2.78146569104140        7.60289352707007        2.04417864684836     
  1.655009056812591E-002   4.06828192480452        4.11484894602956     
  0.879624559902231        1.94921017569169        5.97999829832441     
   6.60734908066440        3.61296091697983        6.53411978874307     
   4.69684985316710        3.65166713634783        4.34903056401880     
   4.20579792229984        1.94140930917599        6.73482132638342     
   2.32419413868181        4.16396074333069        6.13765692561848     
  0.645437010177642        7.51216517106192        4.00271014744493     
  0.320940708854201        6.03036305365834        6.21397464779014     
   6.47262437056977       0.586972579595517        5.92805902248318     
   4.31015005028876       0.586764970668298        4.18857689782226     
   5.03886172479475        6.23606372816492        5.89620751188074     
   2.66686307868191        7.45020427565574        6.35642875375225     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.697866650145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.549920631860963E-002 -0.830399434514410       -1.40556085847287     
  0.300211844306937       0.181838304010992      -0.472768430342022     
  0.479265907926417       4.152748219635035E-002  0.368514779296889     
   1.13774471298862      -0.335633158227777       0.494598177312953     
  5.856589861048513E-003 -0.448381762258596       0.561189044721149     
 -0.572195732462103      -0.796917572635886      -0.451619672958383     
 -0.145023838491609       0.449117231042273       0.299041300953055     
 -0.571910631201973        1.02634081702727      -9.263901224638528E-002
  0.205630119796846       0.218414769912400       0.387901223309286     
  0.149252748799087      -0.903631908256905      -0.548848047797358     
 -0.154659585382772      -0.629359584645420       0.340869976052677     
  -1.13385411701898        2.02717897057497      -0.164593045276686     
 -0.646978949837908       0.706342725078636      -9.380140529206327E-002
  0.497725222791613      -5.829875789875074E-002   1.70700233876039     
 -0.316607877736562       0.137965818206742      -0.770741864145941     
   1.55282344590730      -0.422539487521213       1.726787444557954E-003
 -0.626553821995249      -0.927184506070407        1.18424827361383     
  0.468170770710653       0.710321940924029       0.441272593616762     
  0.286034674771527        1.01036181592015       0.114972412664066     
  0.229913268747891      -1.331635913091416E-002 -0.612863045629990     
 -0.123171460434987       0.975354368542209      -0.997358163824364     
 -3.727217169961870E-002  -2.09988076189209      -0.939795822221972     
  0.293373743574389      -0.308151004844749      -0.454841308794819     
 -0.647716672907091      -0.422782920115772      -0.217202781471283     
  0.777529467871746       0.143884829573865       0.126556403444875     
 -0.536439671026776       0.467318679155274      -0.467444025969709     
  9.598894870327920E-002  0.121183922200215       0.673322424291451     
 -0.308397158032134      -7.519519608402567E-002 -0.311883290980070     
  0.157853328619106       7.069874701983132E-002 -0.225042737457910     
  0.372302161537648      -0.753542600219002      -5.799635261289619E-002
 -8.249329912347583E-002  0.595331637642189       0.273971017509620     
 -0.902762288721915       0.646316771131461      -0.101534412853033     
 -0.548657482492253       0.216846296512725      -3.371263232615539E-002
   1.64939014144766       0.318252273250370       -1.54914763424019     
  0.681689560642298       0.592013448608557       0.879768400114886     
 -0.960854807045997       0.400432742043506       0.822358164834718     
  9.706679109441756E-002 -0.987254651231010       0.832002969939268     
 -0.734984657797669       -1.02956696982539       0.596962864438945     
 -0.182445905573556       -1.22788409350825      -0.466840257557429     
 -0.323925516507849        1.27173528873278       0.302792811089502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6869444122831        21.6052169294879        15.3844239179871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.15560492027905        17.7024308819833        4.05546478174367     
**************************************************
     Configuration num.   1004
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717766922290373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12035434691208      -5.242523744428784E-002  7.167082619426343E-002
  5.202918143879463E-002   7.96860675128687      -8.912033724403642E-002
 -3.712826193750314E-002 -4.244465218749296E-002   7.89898227206424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25346934240762        1.88699234804936       0.490755307845375     
   2.34922868201941        1.92692222210523       0.447907029245511     
   6.44619251314863        5.75757262986963       0.155253318759442     
   6.39901174639443        2.09014830354364        4.18247787710473     
   2.34590142958377        6.01920703141771       0.274954743305067     
   2.58942519905286        2.32911573756672        4.33554294457703     
   6.86710449486169        6.04452582567365        4.19024380553712     
   2.84147053559152        6.20212611771570        4.27248120541681     
  0.502783840009673        4.01619645377968        2.27203077533514     
   4.47400096561495        4.14421944376477        2.33221691944999     
  0.476857510888066       0.113844434987330        2.18717982063110     
   4.65802453482629        7.86833925131165        2.28915047110927     
  0.467096934469636        3.88779017755901        6.22282219028169     
   4.43379014698145        4.01212333556060        6.23687609645797     
  0.476545168642841       5.076643556326924E-002   6.19671506277909     
   4.43799861836390       0.118339374434512        6.28414889738057     
  0.921538083432522        3.99209679061676       0.355909379909971     
  0.907858680445176        2.03947960622859        2.48168529276850     
   6.56686516065110        3.59759684063980        2.03578046189147     
   4.27123195556699        4.45118057430297       0.274850541991604     
   4.17193976345194        1.85582106372272        2.11994534040373     
   2.51944650806762        4.58929400828256        2.75978043252349     
  0.295257377371997       0.603381974141126       0.287100020415479     
  0.280511777023624        6.12427149503486        1.71256867656363     
   6.44999644628835       0.300645634085812        2.65221074981790     
   5.10619211383735        7.62193915220187       0.527700392026645     
   5.01096251603310        6.02215592828487        2.53327280124127     
   2.82193072798974        7.55051890438543        1.94905765141000     
  6.937118049124860E-002   4.06393321956367        4.16086398266662     
  0.975848355074023        1.91028093429806        5.92738307050114     
   6.59374223970450        3.72473537722764        6.57151993348449     
   4.58848958695671        3.66090368235707        4.29082212249091     
   4.18639948251890        1.89404657703696        6.76283949406774     
   2.33217825266514        4.11836323575046        6.16801517425888     
  0.652833990629919        7.48866095572704        4.03700724569323     
  0.343212413787104        5.99365907678923        6.21492470502933     
   6.48271975557560       0.500916602528154        6.02278989693859     
   4.32653929466861       0.559129872904647        4.27581968768598     
   5.10169436266109        6.21779081777655        6.03729756802241     
   2.70263731477663        7.53457985576195        6.39091735313489     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.496922338578     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.750073866845560E-002 -0.533366587258352       -1.32797425312619     
  0.396676220876154       0.559838606651976      -0.736608197980301     
  0.667241665375146       9.514883350250862E-002  0.389963310292969     
  0.553284005874581      -0.347677324721374        1.00936774322540     
 -3.180514441470170E-002  -1.12260548880678      -0.239831193663461     
 -0.243951960948245      -0.794428589739817      -0.772468337322142     
 -9.498980411982121E-002  0.509298585852618       0.537326251878345     
 -0.730088936982726       0.728434505756493       0.284811406502352     
 -0.139193335602925       0.587742365495215      -0.515407687452911     
  0.133300506649024       -1.18636635060574      -0.866847528811854     
 -0.277407260198847      -0.951802886117918       0.821480904436831     
 -0.223437114728192        1.73038152621734       7.148903812507583E-002
 -0.884696649153830       0.563430504243501       0.168102461643480     
  0.469148697323135       3.920682714908030E-002   1.05692608699061     
 -0.423504510247876      -0.238549915188674      -0.532655426278960     
   2.89623508941285       -1.09304652169082       0.122904915875314     
 -0.175382030083143      -0.940248774318300       0.806143224391734     
  0.167154379890962      -0.418800813732620       0.298550194571788     
 -0.217686642997141       0.690427535227413       0.217221413762655     
  0.125327339808287      -0.139459964022384       0.449215436204983     
  0.331361233099789       0.738951167826516      -0.892602254888937     
 -0.327591433948849       -1.32092213663373      -0.790267102034875     
  0.237051516095167      -0.544135452394661       0.305003724288577     
 -0.580879066709215       0.328581285863104       0.388896565818117     
  0.808510050313315       0.316866132074557       0.136508407557439     
 -0.369553846173096       0.708542550587971       -1.25766383410036     
  0.230479318135754       0.461792234580823        1.22429092935503     
 -0.911917284842546       0.307039116790574       0.554435548304125     
 -5.234277409243952E-002  0.159925163298463      -0.298065610093789     
 -0.547937123321886      -0.413283061372576       0.379750563937046     
 -7.612595565052360E-002 -0.307047638200739      -5.800758969726759E-002
  0.310695429452951       0.467424931411755       0.581165614409944     
 -0.297591166514581       0.935424047668855       0.120401282212355     
   1.80823643312868       0.571099263873771       -1.35424877233095     
  0.704006417758914       0.611233127479480      -3.345945395814644E-004
 -0.699996789075122       0.935567825489092       0.763625912515112     
  4.900721622495900E-002 -4.350699574157618E-002  0.186964524991719     
 -0.837383316906920       -1.07935238665769      -0.212882406978126     
 -0.696884145920052      -0.869540748454947       -1.20736121426285     
  -1.12605292828595       0.303801206820014       0.179153819338338     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1897434834602        15.6471144506541        7.06314539252879     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5915221255471        21.1877020315542       0.723226592052477     
**************************************************
     Configuration num.   1005
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717766922290373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12343107782893      -5.833379153093796E-002  7.562550867261640E-002
  5.207067759607142E-002   7.97178640984853      -9.360021255353679E-002
 -3.717846687992031E-002 -4.250204596807382E-002   7.90966329857705     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24314130194143        1.87037502278839       0.483793889862720     
   2.34918368230734        1.92135675853306       0.451819670006918     
   6.44125924926374        5.75019953699527       0.153650312435962     
   6.41304516129928        2.08348722213593        4.17896869177769     
   2.34614282272512        6.02571782219858       0.288535440218826     
   2.58147735950509        2.32825175693933        4.36006938521957     
   6.86126544068928        6.03288748646221        4.20115834903376     
   2.84436785049237        6.20541766949387        4.25564343051977     
  0.535341996626520        4.00137316697444        2.31112590672400     
   4.48154421520678        4.13102098876890        2.32879501009022     
  0.470525028601538       0.126382680668361        2.17083967518777     
   4.63418634286308        7.88690849417195        2.29642143164234     
  0.475378838170492        3.89507377194583        6.24161001908730     
   4.43445168613933        3.99860126325938        6.26116883880001     
  0.485553082451843       5.019960682889814E-002   6.17549366733858     
   4.42559998096125       0.115689369378679        6.29801301936253     
  0.888296567160799        3.96167085672582       0.393916413845813     
  0.930215048747560        2.07429619823369        2.50505948469903     
   6.58337246229405        3.59548371714061        2.06603835659438     
   4.28285114084603        4.43691552051858       0.263814148454226     
   4.13341420813236        1.86482988485122        2.11047259792668     
   2.55435230734675        4.50983350049949        2.74243704348885     
  0.294390447577671       0.641389658732566       0.249907460230852     
  0.302152972260795        6.11708617817830        1.67116803404142     
   6.45314492684797       0.300567324916047        2.68222384885873     
   5.09233469958913        7.63364992449351       0.554830687277651     
   5.00525241735168        6.01436727302987        2.52043626495667     
   2.83580310224411        7.52658116056576        1.90393663564458     
  9.785381558409148E-002   4.06869124608958        4.18579007163449     
   1.02318227854925        1.88122572339923        5.90242580286141     
   6.58554194045400        3.78865747103479        6.59740436047950     
   4.53122692306173        3.67534452929976        4.26562484483904     
   4.16459850847047        1.88852896766875        6.78380046781995     
   2.37496516860682        4.10752052486305        6.15974123955666     
  0.668178228823837        7.48579502772693        4.06564219499665     
  0.338505196815614        5.98500885661333        6.23417323351555     
   6.48869631162729       0.450726510703769        6.08354317110651     
   4.31979797712926       0.517598229205000        4.32546360553773     
   5.12639996741530        6.18048045048433        6.10305878356531     
   2.70833972547504        7.59884226154280        6.41687813724600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.185586694075     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.187365530950545      -0.357545888860145       -1.26672697262104     
  0.316365943890854       0.691745228366849      -0.874494401668684     
  0.825107509782055       0.255002069027922       0.536217247642791     
  0.311621061233733      -0.248419362227367        1.15216500383678     
 -9.091474785204082E-002  -1.47437603517297      -0.821823724080336     
  3.413371686138858E-002 -0.820555454391444       -1.04267318047416     
 -7.429365182628452E-002  0.508092853934145       0.683625917781364     
 -0.754672478924002       0.417891248121129       0.403180361777288     
 -0.347355347221331       0.778575460525803      -0.995198931721575     
  0.179597877240207       -1.19623589336514      -0.915706169271167     
 -0.273796366783845      -0.921913529237150       0.862321788367289     
  0.313417843198317        1.35355661665225       0.123869369852887     
 -0.646731151238939       0.514366295969888       0.284537689363537     
  0.485999886160414       0.117464727540023       0.643071688969880     
 -0.429746831090785      -0.425121815574171      -0.145979016771215     
   3.27485558877918       -1.26906659838990       0.383080975393752     
  0.135233237887569      -0.848797278115674       0.353815489376652     
 -7.604534711159600E-002 -0.970995220587745       0.233697887645050     
 -0.525079038733511       0.475811905163804       0.279801027321619     
  2.800727404136869E-002 -0.166764490748338       0.913672988686828     
  0.637401005086751       0.447702298491391      -0.585127730172332     
 -0.476262026085507      -0.584466408872842      -0.632375708374521     
  0.171849741979718      -0.641906992146499       0.560271690366694     
 -0.514230101788693       0.505079542647848       0.782410676554728     
  0.650975204408168       0.366194802343139       8.908394264052868E-002
 -0.228024733581588       0.784641508290831       -1.39012765709916     
  0.152037254408835       0.641320353042860        1.36069999647479     
  -1.12512566873284       0.577836429328556        1.06173207811522     
 -0.155035702526656       0.198102152092809      -0.297373778223186     
  -1.12113746744048      -0.122265765887976       0.671414263276455     
 -0.127777947370318      -0.887271548228563      -0.309187345997740     
   1.03899488905523       0.356348313198954       0.986215982764249     
  5.924316347852699E-002   1.00757296789749       5.341043861418741E-002
   1.29606809823514       0.694492964236342       -1.07165905347410     
  0.635018954674773       0.475908909943591      -0.272391961662379     
 -0.495654785192097        1.11355551149804       0.668934246307653     
 -7.362542234362125E-002  0.373405123204636      -0.144754763525349     
 -0.782852807576123      -0.932563940031707      -0.876392179821959     
  -1.01778464079361      -0.457029779046242       -1.59244172394405     
  -1.39177962469756      -0.313458822982104       0.147872530620535     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.60351836174489        11.7142944911309        6.68707153497921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.9355816017465        20.8795753174299      -0.196504759448291     
**************************************************
     Configuration num.   1006
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717766922290373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12551721294313      -6.282888713687723E-002  7.867139110573318E-002
  5.211573853408891E-002   7.97467505868243      -9.924814744089637E-002
 -3.722618040913388E-002 -4.255659159037465E-002   7.91981428065165     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23338037174756        1.85365000610255       0.474780646727955     
   2.35047280763600        1.91577023909528       0.454574419204681     
   6.43559129839536        5.74292825572186       0.153314474267198     
   6.42632966205452        2.07720068171018        4.17618302430329     
   2.34517121193909        6.02984673649410       0.299078395367834     
   2.57310737985649        2.32515134834094        4.38172128162068     
   6.85426456638281        6.02235757896220        4.20981104987236     
   2.84521766326808        6.21083166979063        4.23810781880414     
  0.566423332142746        3.98796914971229        2.34524190938581     
   4.49002760373182        4.11312980318864        2.31942417501048     
  0.463215031901932       0.135564123832166        2.16136410860941     
   4.60900909995240        7.91178221496259        2.30307237594623     
  0.482703124013809        3.90493936197218        6.25847931721963     
   4.43440927667339        3.98520500698636        6.28633237881830     
  0.492317187325818       4.450303296167221E-002   6.15470494619877     
   4.42686087665662       0.107783661934357        6.31396087600318     
  0.852504806758746        3.91977685721639       0.430792014620683     
  0.954393425379955        2.09399473535700        2.53103293846110     
   6.59021283741913        3.59557057941185        2.09611256265763     
   4.29551146941530        4.41918729291433       0.262595534670191     
   4.10473639533761        1.88611050198396        2.08794218610466     
   2.58597383778792        4.42263063546545        2.71374432069100     
  0.294037749550112       0.665710708946429       0.218259425751841     
  0.318947187313322        6.11954792072098        1.63851002852647     
   6.45844663239996       0.310003743284238        2.70745788887535     
   5.07585311838876        7.65953680774347       0.555855420375301     
   4.99865635541018        6.00785892721109        2.52418207149910     
   2.83983775604907        7.51268464428810        1.87270978956848     
  0.121037541502525        4.07909934823345        4.21046349657765     
   1.05415459103474        1.85174415285014        5.88654048388414     
   6.57472898573121        3.83838602204324        6.61612233476363     
   4.48965553512983        3.69436612102977        4.25602042944626     
   4.14286111190495        1.90386876249985        6.81005050350997     
   2.43528004443919        4.10953663213251        6.13449159024810     
  0.691247012021703        7.48604820064972        4.09079014367242     
  0.327939801252114        5.98903009714053        6.26397440669559     
   6.48974521374375       0.408071854553236        6.14186441484268     
   4.29909214597038       0.461488455194362        4.36246994992876     
   5.13163083287773        6.13258945668625        6.14237136403915     
   2.69325326463039        7.66059612145898        6.44190702705888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.899179188105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.344379858283076      -0.173058654447565       -1.20259719241576     
  0.125314517818875       0.731736611123632       -1.00345315464130     
  0.966940748653815       0.476779529634853       0.694494373134989     
  0.201166666453767      -4.872431704804801E-002   1.23492585299110     
 -0.174928922871844       -1.70848321399966       -1.32396817284768     
  0.349809242239449      -0.836967884031432       -1.25507928228709     
 -5.090409032827346E-002  0.467107221023558       0.792724537794592     
 -0.702973783342526       8.477227662490551E-002  0.509994749730787     
 -0.545902750609845       0.869605499516930       -1.37456943613461     
  0.252052978030140       -1.14645758944447      -0.755178826332949     
 -0.237818458777181      -0.855810347543328       0.806703183958233     
  0.783205396885298       0.950670101998373      -4.044345426002630E-002
 -0.394090088843438       0.433685271102609       0.370571162590747     
  0.586161609656442       0.205919357313272       0.331387317051966     
 -0.406179221470250      -0.523842364351725       0.372533065614373     
   3.01450178697233       -1.18632303556940       0.748481680096579     
  0.387538397914468      -0.668397103076984      -5.086789283488095E-002
 -0.321429214308071       -1.27328962032652       0.207010547288388     
 -0.752087677809258       0.316735590094406       0.330933581778227     
 -5.805392260630515E-002 -0.117720092067447        1.13191785821608     
  0.923977557667979       0.131083855793861      -0.158995143643311     
 -0.618499022066239       0.125170893021223      -0.502395027610044     
  9.523701017378153E-002 -0.691032114820764       0.699938987527125     
 -0.475516514567131       0.454915674816008        1.06203615486339     
  0.431882101683474       0.325742395661550       1.981660441152990E-002
 -0.131881919827143       0.702389091330997       -1.17290853827241     
  3.523506422511991E-002  0.777004409228933        1.30450729367112     
  -1.19205802930929       0.810530849323265        1.43020086935169     
 -0.196199155612107       0.215909720632227      -0.378076584676126     
  -1.55539412740288       0.217486431961729       0.859350559440331     
 -0.241357176639615       -1.33827154039452      -0.504272174644718     
   1.57711171267004       0.226573388795489        1.16085336996732     
  0.472239126963344       0.709201649004024      -0.175195398917230     
  0.641427022617154       0.813384812748478      -0.733409486447273     
  0.483875536257663       0.315630814558117      -0.451805311157958     
 -0.341473510404637        1.13596132384258       0.553907795124883     
 -0.236638137992926       0.600307736893446      -0.438073234894757     
 -0.680552247063536      -0.712712450992450       -1.44036804214242     
  -1.21293228149328      -5.797009562419873E-002  -1.80770973634969     
  -1.14461553747370      -0.749845977197706       0.130783338294720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.58178765165427        7.91680161557078        6.56052955647523     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.3184394776402        20.4468423297828      -0.162114159749739     
**************************************************
     Configuration num.   1007
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.717766922290373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13706799918858      -0.123567629960114       0.130639406587633     
  5.207752505414624E-002   7.99331369716238      -6.518216324280024E-002
 -3.765733970011098E-002 -4.304948851540134E-002   8.01154277586111     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33325891950340        1.73251076556040       0.259950451156718     
   2.39275048257505        1.83028541409781       0.422609441523754     
   6.49164192793433        5.74199221683628       0.458277603632282     
   6.73557121243412        2.05911595842870        4.40540897048794     
   2.34767910866950        5.89004179536419       0.368290931315776     
   2.51428857557615        2.16381800615619        4.56911480401881     
   6.66237827767464        5.85832927754700        4.42545820055694     
   2.71274847010774        6.12973055947536        4.26398469843604     
  0.439097260789504        3.98447704826126        2.30782440716957     
   4.61233926046662        3.96731384358429        2.59457976925845     
  0.400407972726207        7.87206519670568        2.41410328120406     
   4.49913083090059      -9.874473547380542E-003   2.46339741488828     
  0.458363596438441        4.04387188026915        6.39908315259684     
   4.59105554778549        3.97435205809725        6.36071883644484     
  0.417413012529206       7.099262101637205E-002   6.45487857135442     
   4.50826167918431        7.75029919922954        6.35934543215321     
  0.887550473759733        3.77349499509727       0.366787968336186     
  0.654751626141351        2.08216258850016        2.89983620440589     
   6.74514365864426        3.72716076142358        2.25502715915755     
   4.34282521789146        4.60957919565470       0.126930884812543     
   4.44971870338958        2.08700427367040        1.91139146685866     
   2.53674411187215        4.31918093910872        2.63032015486122     
  0.202762466127929       0.504477812262267       0.460297990951377     
  5.735019882758263E-002   5.92147579512745        1.98325597756745     
   6.36782370973963       0.126212989579781        2.57029248568238     
   4.91711837569277        7.53787460723503       0.420448976877307     
   4.71758111308499        5.84649303441556        2.88408079798718     
   2.64575326904786        7.84804922781520        1.94536670346765     
  0.255907513962707        4.51011136050621        4.38490327367176     
  0.637144416670042        2.21651687159824        5.93080339661416     
   6.74725101389274        3.62463061188371        6.95516459562473     
   4.78942050824954        3.45537597253387        4.57705772533277     
   4.05820728566329        2.03598844775789        6.85885895468192     
   2.36953990003763        4.29928314654499        6.14325300823908     
  0.492121908527972        7.51049131503784        4.24590122092704     
  0.231023707029880        5.78793190985363        6.85302235571091     
   6.36152442633019       1.922887686927480E-002   5.98788485226480     
   4.03173462545407       0.473667540802564        4.55641492902817     
   4.89596397760072        5.88338598712236        5.86105994750864     
   2.65853925323917        7.63437445663771        6.81052899436121     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.200101496950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.394592816956944      -0.154117103337333        1.28526657828781     
  0.459194155215949       0.115013878833744       0.591906137249219     
 -0.303625802238319       0.184303940476001      -0.116095287372956     
  0.157042812617602       -1.38237334968879      -0.142149838484860     
  0.464456519047380      -0.328486995012484      -0.193406939136300     
  0.264670553003667       0.790544776857526      -0.548672262171125     
  0.456384544834788        1.50431006387566      -0.369674377670953     
 -0.831657811437809      -0.598537487455833       0.660267433591942     
   1.51675919397431       0.347336415396384       0.729576884337395     
 -0.771050491903699      -0.900808005866789       -1.71104779061619     
 -5.487846779995452E-002   1.48165196975161       -1.65898699746406     
 -7.292275826050300E-002  0.398814675353528      -0.728793155413508     
  0.920732669517445       2.369309842753770E-002  0.105015935497910     
  -1.20813365126763      -2.998741352726523E-002   1.57195074235155     
 -0.284520687910799      -0.926708165037358      -0.638190684128721     
  0.556716474002565        1.65093685948942       0.421879707258898     
  0.366823190969832      -0.555628104433799      -0.684614993368000     
 -6.780462601879288E-002 -0.481826836331772      -0.151519458926187     
  -1.93688969715739      -0.640706325997476       5.842451751737479E-002
  0.329446050228322      -0.301758000186606       0.974692412528423     
 -0.278317413799866       0.284954907935406       0.376909417581763     
 -0.394469598669307      -0.215422177647921       0.199145519450145     
  5.317195966219635E-002 -0.256630158164442       0.275833140829986     
   1.07035621901145       0.902621424683156       0.156463325893845     
  0.774126515215616       0.341063019703494        1.17037127504878     
  0.348730350609071       0.519591947785858      -0.609965568956684     
  0.253451828889856       0.554303800300858       6.571329662249066E-002
 -0.594094374953759      -0.500492505379024       0.865582107166759     
 -0.117358721916816       -1.15429687088545       0.943260968462413     
 -0.318955395548657       -1.50272330621610       0.282099953813946     
  -1.04817395748865      -0.167818919549405      -0.906884655529441     
  0.464203795230192      -0.136672130837660      -0.989541131310415     
  0.824941717864082       0.340014063426573      -0.132697551703366     
  0.196848355003045       0.214512214993551      -0.712709263849926     
   1.04342980209313       0.117344833742547       0.525690233182007     
 -0.161868117909303        2.04353758960644      -3.799725388099604E-002
  0.319427914566239       0.953231703922985       0.817436484809852     
 -3.338569507683195E-002  -1.40604297993364       -1.13096625926831     
 -0.903684562735443       -1.19356964369132       0.146240331302275     
  -1.05071347042173       7.990835176895388E-002 -0.763831294330274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.3999028652765       -14.3199290602258       -25.5547239800646     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.13900471292428        10.5612931447477       -10.1010642894924     
**************************************************
     Configuration num.   1008
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.694875833225654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13585948444316      -0.137979255228428       0.127731342835464     
  5.202667364161201E-002   7.99216180240898      -5.588203886773897E-002
 -3.764250955314712E-002 -4.303253484192287E-002   8.00838768424560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.36403825308981        1.72905001312547       0.243219688953247     
   2.40133252419605        1.81343795202015       0.420484481707163     
   6.49431614180368        5.73989220507374       0.512172596993100     
   6.79206104639834        2.03349358154923        4.43665303592334     
   2.35963292944539        5.86254972200494       0.372290108141301     
   2.50994498250161        2.14568613447724        4.57167384655289     
   6.63492220337878        5.84955574104575        4.42840025432797     
   2.68093912617132        6.09715277133574        4.28303682808364     
  0.428943314491602        4.01234929667311        2.29134810243073     
   4.60481338695011        3.96576001099732        2.60567666557198     
  0.392396516288051        7.85876897946068        2.45037669844961     
   4.51557506291581      -4.208649661748926E-002   2.44339592409961     
  0.459751297589621        4.03188278862453        6.35249714532109     
   4.56355887978000        3.95343132147336        6.35615529362755     
  0.386431590072482       6.162930248701469E-002   6.50532946180030     
   4.47037350257750        7.75662188007902        6.32935970149586     
  0.955220352020578        3.76531536366078       0.391201545946530     
  0.600630641532459        2.08213279396238        2.91703607786455     
   6.63323318005256        3.66908017620521        2.21323095529567     
   4.33383249828276        4.63763014693877       8.621705169152405E-002
   4.42793669330264        2.14018318329530        1.84467892002407     
   2.50206519703410        4.35378105929203        2.72005999677776     
  0.203056478136906       0.513077704924695       0.472937219931561     
  0.145596438434957        5.87317057587232        2.04623674913101     
   6.37991261325419       7.914780287600076E-002   2.62787291522664     
   4.94606533805269        7.52504851603202       0.359359934262210     
   4.69684742157135        5.90855900360316        2.89240089326488     
   2.64607781962209        7.81977307738381        1.97811522470162     
  0.217684038650858        4.50023218398309        4.42513677713421     
  0.710872431339631        2.21033082755044        5.91646161525396     
   6.81334186026767        3.61512478222697        6.97357958375766     
   4.71647019931839        3.46634617982237        4.52933247830906     
   4.04183127934047        1.98407420366747        6.92273598221517     
   2.33777958859824        4.27219133760091        6.13648773808897     
  0.510504856720777        7.49027603115870        4.30446470032095     
  0.284864581091150        5.81692026303447        6.84171087010783     
   6.30999247070335       2.051880487391399E-003   6.03153377956095     
   4.06667277922074       0.379008079381306        4.47761827770590     
   4.88331902425049        5.84571115169948        5.83166527050652     
   2.60780967155590        7.62757354991698        6.74054807354676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.287880922224     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.860501802815339      -0.117541621299867        1.54040174659493     
  0.353142071615854       4.402016566214612E-002  0.796008986978783     
 -0.211065229727552       4.531030557975652E-002 -0.597722435361817     
 -0.383202244397127       -1.15245953587098      -0.438548111549653     
  0.363526636996634      -1.373793275180111E-002 -0.292524927275810     
  0.823305393439772       0.360792856111585      -0.940124583095313     
  0.383928965457095        1.70371569514407      -0.202552622316041     
 -0.721036954819901      -0.174522887545400       0.736112764281211     
  0.884230568197556      -0.667594591467537        1.04288901639709     
 -0.857331447339763      -0.473289885377533       -1.93242004941620     
  0.241320820860281        1.52487486276809       -1.34521151103873     
 -0.463993145127317       0.478931686510811      -0.479057435287273     
   1.37780461428067        1.03089090565654       0.727001707163782     
  -1.02932144015634       6.672387753344347E-002  0.973928247861938     
  6.448595441377495E-003  -1.21395006080110       -1.04010384513359     
  0.640791844059730        1.22315521534130       0.551768801537174     
  5.096746681651174E-002 -0.447009009367331      -0.653001078809871     
  9.859517083719062E-002 -0.108035973266041      -0.170023125814540     
 -0.553220817472428       3.289971608372084E-002  0.187779232245808     
  0.453400383883865      -0.336054901089582        1.18879465410164     
 -0.321697158212854      -0.294200785087087       0.535905327543047     
  8.518276192644534E-003 -0.625304104092709      -0.243092125293912     
 -8.247260579210777E-002 -0.363958969428759       0.468025290054218     
  0.333142774275669        1.12172152289555      -0.331180974309291     
  0.880753404482231       0.277200654078890       0.794018440917710     
  0.179725870098424       0.541830121916152      -4.374394788864926E-002
  0.437431612512053      -0.423382139730592      -0.291380983415153     
 -0.559626587608475      -0.333694386898556       0.565119640189397     
 -0.244955723857123       -1.35248575683687       0.715470522110870     
  -1.04308817704513       -1.59935980911823       0.555792227294647     
  -1.68702567722794      -0.300412989915024      -0.902142775463388     
  0.790058708029634      -0.549085388086750       0.109357550453448     
   1.15332670102823       0.639726427630115      -0.988898230297335     
  0.590099813218417       0.180331422637805      -0.768429672362629     
  0.687783469795954       0.358815132996781       0.104996586224307     
 -0.547441397368098        1.33605175004141       0.183534157953824     
  0.905826774690372        1.15418943647992       0.496713699502298     
 -0.364132766716740      -0.626665159445855      -0.598573636415891     
  -1.00976711211281      -0.953725053421264       0.395521257535474     
 -0.717497229153735       3.676650587853182E-002 -0.438301836832559     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0485510407877       -17.9331798307352       -19.3970912097658     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.03645137317101        9.25800540716878       -13.4028726587043     
**************************************************
     Configuration num.   1009
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.694875833225654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13555758421846      -0.146948032935134       0.125440823596330     
  5.197020215866609E-002   7.98815929799381      -4.933475152123212E-002
 -3.764186178215527E-002 -4.303179431669887E-002   8.00824987192886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38006832474939        1.72549713122320       0.236799146219455     
   2.40458249882636        1.80612001295282       0.422172463563463     
   6.49469782154881        5.73533377736051       0.541479221531735     
   6.82329484797850        2.01544341790206        4.45439736918124     
   2.36676318606226        5.84325494344332       0.373604694524026     
   2.50923521083276        2.13395727653455        4.57156842688855     
   6.62328318574545        5.84512902846923        4.43081175388580     
   2.66056684258398        6.07526669068874        4.29687752956761     
  0.428479680774815        4.02200873750155        2.29028831703570     
   4.59500430561317        3.95918247428465        2.59852406572195     
  0.393265985966914        7.85513758253027        2.46365088360307     
   4.52303756917849      -5.679399885672955E-002   2.43033280378167     
  0.469296663036141        4.02913800488188        6.33418404073524     
   4.54508847234946        3.94060839011648        6.36331379899043     
  0.368143798107762       4.974826290038864E-002   6.52522882541252     
   4.45463784112822        7.76112792331615        6.31756417135382     
  0.993468571890330        3.74687999592286       0.394049027247636     
  0.576959333173360        2.07385728786449        2.93089176051348     
   6.55000002895034        3.63630531170940        2.19181006661901     
   4.33418964026311        4.64786488379221       8.673281541133059E-002
   4.41251301868026        2.16213089014810        1.82066393116482     
   2.48716448421345        4.35890676972912        2.77051313583667     
  0.197971745714343       0.508249883349360       0.493762393799445     
  0.206363142221879        5.86634143629079        2.07445231979523     
   6.40272492701558       6.075952123167602E-002   2.67371505142208     
   4.96674239687720        7.52632300021744       0.316730685897911     
   4.69306031427326        5.93067475934804        2.89349948763836     
   2.63720294806242        7.79630580818725        2.00918201751702     
  0.196455467407616        4.47032495005995        4.45362704015835     
  0.736320483210273        2.18146424756534        5.91867214166814     
   6.81503841729012        3.59798947223189        6.96767797518289     
   4.69720052469328        3.46093606598474        4.50314847361474     
   4.05738703110141        1.95857704782100        6.94253714384526     
   2.33142972117745        4.25701421690125        6.11998218744599     
  0.533083371419592        7.48156028603535        4.34554530747626     
  0.308573851395309        5.86096376870857        6.84485207696064     
   6.29649508103355       1.105089304938663E-002   6.06728620238346     
   4.07394040070338       0.311696649824399        4.42476457076340     
   4.85610975275868        5.80824684682677        5.82811428889893     
   2.56605710546725        7.61879719876475        6.68805500239469     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.468270245896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01525399532953      -4.012956401997059E-002   1.59702100998141     
  0.317669494614726      -5.823267087550889E-002  0.794293034977384     
 -0.157985365049322      -4.437179641622243E-002 -0.772220081666332     
 -0.671931751755695      -0.998120229086780      -0.473055965994489     
  0.261727961785212       0.211670472223246      -0.286356920421974     
   1.02828674886155       0.143889722468866       -1.11859066550388     
  0.291793267309744        1.66358721859706      -3.364750949570039E-002
 -0.608891871724710       0.115581843907435       0.749897532729522     
  0.618252235057158       -1.18739532786211        1.10899619212857     
 -0.946304833186795      -0.283776154628934       -1.87914164269845     
  0.399546557664114        1.52540771532684      -0.997658928692779     
 -0.505251703385730       0.506182442419241      -0.288060002854326     
   1.12151567603536        1.13849073619514        1.12617397754294     
 -0.817518197270820      -2.411710482399095E-002  0.548339877388581     
  0.153353099126319       -1.24281785621905       -1.10762891840780     
  0.555675902521744       0.960709722530224       0.508820063374653     
 -0.147298135591591      -0.263740801355872      -0.672688106169151     
  0.240019330642036       2.862307907772695E-002 -0.262582710698865     
  0.276086971985385       0.459850243589022       0.225625497084858     
  0.441976798657176      -0.407005075839879        1.18162423839448     
 -0.464036108728260      -0.610114207171645       0.531136461979899     
  0.328773750597182      -0.894978809995747      -0.496991658326093     
 -5.437249921793590E-002 -0.390797895517180       0.434876754671978     
 -0.101357218942261        1.12749710636715      -0.512788331362802     
  0.647341900222183       0.170578267530624       0.541970717926219     
  2.394421655982660E-002  0.485567064039197       0.356857736315974     
  0.563358087461075      -0.876513324607267      -0.465358805106202     
 -0.464542914915384      -0.216006108156076       0.282574445344368     
 -0.409313069899523       -1.17042722609589       0.496141569400458     
  -1.26766383678810       -1.26503388718228       0.747236964240918     
  -1.43774716567881      -0.150489421612777      -0.877075972910758     
  0.799288010766077      -0.633436593021211       0.734394684306347     
   1.06926205907708       0.722434363276882       -1.23737198059876     
  0.715114537080867       0.141414418583395      -0.673173128499704     
  0.386791835345955       0.427566248032376      -0.333266901481044     
 -0.703153268056705       0.547108387672831       0.192517496631901     
   1.04095598112568        1.05861559068808       0.241962465214376     
 -0.423338552533628      -0.215145695392163      -0.111542502387158     
 -0.803485337764205      -0.539919035877299       0.354313563311381     
 -0.252728629284624       9.462698856677243E-002 -0.168012029229322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4358453858475       -20.6219207500509       -18.4283130725622     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.96361559911809        8.03639570839764       -14.3726730131702     
**************************************************
     Configuration num.   1010
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.694875833225654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13403068295611      -0.155454045295555       0.121782467702149     
  5.190416134779643E-002   7.98413119443146      -4.077195542353074E-002
 -3.763470208156686E-002 -4.302360941966434E-002   8.00672665632318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39321078675872        1.72182775870056       0.232858894069669     
   2.40860056830729        1.80103211099381       0.425428254266261     
   6.49485152253599        5.72967378781516       0.570810072429973     
   6.85298574773737        1.99570115883265        4.46931610301988     
   2.37269054133922        5.82339173070999       0.375734770921027     
   2.50857912832486        2.12182930569642        4.56914375853463     
   6.61289921587689        5.84358801909995        4.43356372998494     
   2.63802280649776        6.05335994928509        4.31188632378938     
  0.427762161976652        4.02506880041754        2.29247787034928     
   4.57989199009957        3.95179183888329        2.58443222902464     
  0.396448708685261        7.85722516940673        2.47201529325815     
   4.52925956289620      -6.905390103375392E-002   2.41559364967587     
  0.482278516174552        4.02924539369936        6.32173649516400     
   4.52423753357370        3.92949327815024        6.37264066629079     
  0.349644690100402       3.364099484406915E-002   6.53794333020760     
   4.44141242350395        7.76922855945613        6.30930637806955     
   1.02791470891963        3.71941294984512       0.387068479494509     
  0.560063133838514        2.06250883500861        2.94155537932712     
   6.46943258381902        3.61104610175244        2.17251551883233     
   4.33770756356125        4.65452790143146       0.104800327071750     
   4.38894384184212        2.17517749127193        1.80099212403145     
   2.47796010796946        4.35206127038196        2.81555076336452     
  0.192081988321940       0.493296298170844       0.519286176850202     
  0.262901356344286        5.87831814937867        2.09464818306169     
   6.43680526387047       4.916703966386802E-002   2.72795960136494     
   4.98665756290541        7.53483680163753       0.275154633191721     
   4.69415101188882        5.94032471920307        2.88929297877949     
   2.62225581962415        7.77310054131073        2.04492708523636     
  0.171267384728933        4.42217057821324        4.48352071293941     
  0.747474723051242        2.13573845410643        5.93057017201101     
   6.79285015978706        3.58030143127631        6.94511427070168     
   4.69145550330756        3.44460925728627        4.48067049363170     
   4.09053868647457        1.94220106911508        6.93912136910646     
   2.33631486860067        4.24216621430363        6.09770034510770     
  0.560184146176685        7.47654276996827        4.38960550047697     
  0.325579824300115        5.91273781644527        6.85320950834725     
   6.29509377488944       3.332735063018154E-002   6.10948101208339     
   4.07452014889211       0.239573427108132        4.37099119283605     
   4.81206316253919        5.76540787186763        5.83301802315276     
   2.52652255865437        7.61356109672895        6.63218223782099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.635956648141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.12647433056676       5.745949917593138E-002   1.51405892796750     
  0.381338390101592      -0.211959800074299       0.629899940647109     
 -0.189940602815346      -7.447853551871463E-002 -0.942996609860308     
 -0.987864884394086      -0.856162295032029      -0.374495631944350     
  0.186582116151302       0.471242092861200      -0.247724754737039     
   1.12268548365123      -6.263058639044614E-002  -1.19057560881673     
  0.118170489312995        1.54930427813555       0.212429248596299     
 -0.442782993141823       0.457809804039624       0.731183617021175     
  0.502193906506745       -1.39925814282462        1.07007269346959     
  -1.10377924848647      -0.174576327469143       -1.61680774825721     
  0.573670066059107        1.48912075047291      -0.636021526096026     
 -0.479360977210578       0.521573258101377      -0.103563847875567     
  0.644550161131300       0.834768792546664        1.55561665758093     
 -0.545268947693604      -0.211705130894987       0.230034951383690     
  0.283028395018392       -1.16116931177798       -1.08141124688477     
  0.509436655025216       0.733330080419638       0.389574393674621     
 -0.371858868820418       8.947875739494257E-003 -0.625047771014827     
  0.415986541817504       9.013969652300804E-002 -0.385903440016477     
   1.07315118605840       0.767075603423805       0.206232448032440     
  0.376502128927868      -0.489479055637519        1.12251643443765     
 -0.584656792484784      -0.888393568299749       0.504786624986148     
  0.528999307647815       -1.14953657494758      -0.756293366572646     
  4.450151817769480E-003 -0.368600110292181       0.216763249203572     
 -0.424149050574000       0.885814471676151      -0.558344890351431     
  0.222596868651447       2.966467628014117E-002  0.274678865086571     
 -0.127937924080424       0.374466822475230       0.879790860906250     
  0.677329559704598       -1.16325130550061      -0.602236008903748     
 -0.334840095309702      -0.113830781775322      -3.107661341525436E-002
 -0.545355352709082      -0.796233483370784       0.118669064566288     
  -1.29605526942139      -0.818465809331158       0.870822472712923     
 -0.912076703538699       5.491463117216554E-002 -0.791825544590051     
  0.738233347928153      -0.615131789099271        1.05252875906515     
  0.751374181608910       0.787715184338134       -1.21312084079674     
  0.662507401037595       8.168135501379234E-002 -0.513776890415469     
  6.651786372523108E-002  0.426138496642232      -0.672450028034534     
 -0.808800895010840      -0.193435604828761       0.173113953717349     
   1.06141796885026       0.841380535776937      -6.180193625013377E-002
 -0.411478797749845       0.179521249869496       0.338731476848534     
 -0.411225371139594      -4.933786596091329E-002  0.145664386967204     
  0.204788208256964       0.171656518298122       0.150191764125609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.1872318784178       -21.6151852235724       -18.7029100710238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9458048656099        6.62843434940525       -13.7935403368330     
**************************************************
     Configuration num.   1011
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.694875833225654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09561893711170      -0.193415486908952       7.244331682089565E-002
  5.127895905822832E-002   7.95855330217540       5.772209018925144E-002
 -3.753480213678405E-002 -4.290940481679698E-002   7.98547309228365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41495020376958        1.74207261664341       0.227133650111876     
   2.42357800638852        1.74908303655484       0.456551442015611     
   6.45795345786293        5.70484953648751       0.729094750396281     
   6.95258111432204        1.85574092840105        4.56742390473982     
   2.40032187923995        5.74730595522336       0.420068405962765     
   2.54327247712766        2.03152987997400        4.49799085408868     
   6.49722178274156        5.88781565610700        4.48148062229049     
   2.47268674889770        5.94488221548537        4.44778084615225     
  0.455920555193523        3.92334513303215        2.43028290966347     
   4.38853872340662        3.86347119348888        2.37312869407440     
  0.445699602653944       6.094016410630353E-002   2.46797502838244     
   4.52178128630791      -9.679179861622757E-002   2.31218493678539     
  0.518602755445837        4.02828264014626        6.43914062991713     
   4.39512890117630        3.84669089255146        6.41311299954913     
  0.346516637816951        7.84763508080647        6.54111475893509     
   4.34745733090825      -7.281652598141401E-002   6.25333511628300     
   1.03818167808572        3.72024402979547       0.233254922671371     
  0.740782635053152        1.93334795752575        2.84364914414292     
   6.48751081596617        3.70428173014241        2.05447019079664     
   4.33611392103906        4.50335158546636       0.363940182924917     
   4.09053019831376        1.93275107410133        1.90161301026729     
   2.58753015401346        3.92636132033920        2.84330268526798     
  0.149791196490191       0.339579202992560       0.541309455075865     
  0.436489786898867        5.95339572125834        2.06607196511458     
   6.54149406835406      -3.349466072242654E-002   3.02240860821749     
   4.98350394306360        7.62995700672656       0.476378845727112     
   4.89044730952899        5.66294802871377        2.67030219456673     
   2.45943036377893        7.65700190880419        2.12074249678547     
   8.03126883636611        3.93306256459409        4.49360033335383     
  0.576562637536810        1.67399829528355        6.33367757047797     
   6.53142120623845        3.60162355644429        6.66431831003077     
   4.80378224404031        3.22765984117161        4.55967340247511     
   4.27713640316841        1.99160890462567        6.65534823982166     
   2.41520381903824        4.11129940053993        5.92774446946940     
  0.634959804484220        7.57525823170062        4.44740027288701     
  0.123717709359003        6.06564616663930        6.98162138301056     
   6.49510994998174       0.285646048310486        6.22925050193705     
   4.02361434775199      -2.615836074605467E-002   4.33772167524040     
   4.54434970270254        5.77499978678317        5.86001242731024     
   2.47005330469839        7.63681948313882        6.54669253629615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.053110300207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173880081101546       0.700069390208045       0.482705936701972     
 -0.879888346209845      -0.413799798553658      -0.741627315429882     
  0.520653136024231      -0.127503836497531      -0.894875833964576     
  -2.07024418963397       0.416910996627269      -0.268658159269510     
 -0.572413072356641        1.38273199849722       0.224741836477870     
   1.01887853223127      -0.508523080038064      -0.192630701993507     
 -0.168635867664481      -0.500062286333089       0.230992439682307     
  0.656597621382944       0.953475230248144      -0.810593946302891     
  5.234746151374883E-002  0.423499434827534      -0.566994237097459     
   2.47955957674495       -1.51496711437713       0.329519028937811     
 -0.106708702651613       -1.96046494926926      -0.529328792234227     
 -0.563971963683688      -6.222691210208010E-002   1.46163239902673     
  -2.05170540560844      -0.415914106545780       -1.16164205509079     
   1.88241698677609       0.868348537696825       -1.05245049801631     
  0.979204792825329      -3.277120779958023E-002  0.232981529875629     
  0.978301621674767      -0.579721262569895       0.924346617032988     
  0.170689849762219      -0.103059123946373        1.52889428191867     
 -0.104041619226398       0.366431962372484      -0.338713652082295     
  0.199080556492494      -0.958951561083630      -0.218925049333286     
 -0.630324206958391      -0.816744873583936      -0.833349867980155     
   1.16679858166034       0.436425275267058       0.634742799825585     
  -1.50146434327375        1.04778679443742       0.109183009959936     
 -6.026188404947370E-002  0.510531417162280       0.416790972205384     
 -0.290122361789235      -0.337924121125501       0.590604101304231     
 -0.154676401365855      -5.253093010371108E-002  -1.12474819511767     
 -0.326220962309380       0.174998728475941      -0.487331845819886     
 -0.735035814556493        1.26793459840739       0.772691519231355     
  0.436164301245143       1.233490041632142E-002 -0.236919863772318     
   1.16782567625178       0.938392247116236       0.887577620409483     
  0.865795469650538        2.47898831104551      -0.993346020249108     
  0.652721343476637      -8.261661368070609E-002  0.934903064116877     
 -0.421934552198770       0.497400836292495      -0.647006664929963     
  -1.08963486858123       -1.03505472387233        1.37706128358269     
 -0.468296583564433      -0.213823035830262       0.436902311574681     
  0.116934750652158      -0.321738389924267      -4.287902181263236E-002
  0.294191191926272       -1.05072598469561      -0.777212778911132     
  -1.69599702251717       -1.38021388445471      -0.208448651574514     
 -0.212129908467384       0.637746510745877      -0.742268185817781     
  0.359507612353630      -0.382458540188939       0.403486446903977     
  0.267886430202167      -0.235693449104674       0.894017159305616     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.5720901672449        14.3559051995237       -4.56496726161350     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.4987263007471       -7.57405891077117       0.817052839717485     
**************************************************
     Configuration num.   1012
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.694875833225654E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94375525885477      -1.503040124928027E-002 -0.105121223980720     
  5.151132150868306E-002   7.95769171314952       6.722434615255436E-003
 -3.761474173836059E-002 -4.300079095765342E-002   8.00248012308242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22803370435628        1.78076566728646       0.226259312179543     
   2.07301266780102        1.82552273579055       0.440582335187955     
   6.11452809563145        5.51257400655830       0.467874207351360     
   6.50155993838740        1.84812430290226        4.27892868712567     
   2.13792514507720        5.82257712036896       0.522688839180087     
   2.40443274979479        2.15363380811802        4.31994412916284     
   6.45855163659882        5.88310797392516        4.34198279615874     
   2.67970191691719        5.91907077841261        4.39782027869922     
  0.285520770814921        3.83696122662597        2.55000914585214     
   4.34617773959736        3.85775015838580        2.28227635929292     
  0.284183087770724        7.89180887340230        2.38366310891034     
   4.39834035540701        7.85805986181951        2.35601328136229     
  0.357440088811300        3.72715596578426        6.39942129249329     
   4.31338175969595        3.88933411487076        6.36127595880541     
  0.470888342760381        7.83847911033574        6.45324714870464     
   4.41288678272662        7.86080238046081        6.53565934456093     
  0.496804232026866        3.83100394836162       0.551373933671939     
  0.545492471945737        1.93276765438041        2.76037761058654     
   6.21949330486600        3.39113552486522        2.11121629306584     
   3.98065795478355        4.30005822115894       0.520278140488058     
   3.79905642726568        1.96243202914586        2.09223637404525     
   2.34154873877005        4.14848726860857        2.76892946516910     
  7.121930371361762E-002  0.395667313173050       0.473851068050478     
   7.95085654326941        5.80079911626266        2.09887612633350     
   6.42315061540403       0.204829776368889        2.61410980263059     
   4.62361549286336        7.54906335226382       0.484934955789718     
   4.83128457061877        5.78707479962136        2.71263131232160     
   2.27093320600414        7.70397606648694        2.15422225157771     
   7.93816413442701        3.98582804773323        4.25844047944249     
  0.683239605233841        1.73612424359250        6.17765030016437     
   6.31745089613082        3.57602495670424        6.68530605245794     
   4.80688790570678        3.82634953766241        4.14513581627223     
   3.92628203792350        1.92493772856226        6.74414911859967     
   2.26436681016276        4.03756122958567        5.98436682624966     
  0.559206438090753        7.46525348848236        4.31345177920397     
  0.161854545940826        5.93471831501331        6.71510510475672     
   6.44231809350953       0.289891549285168        6.22561744536800     
   3.98787641132450       0.161137581804879        4.33710514887287     
   4.57704445986037        5.83857519849264        6.13209527316410     
   2.28757261091288        7.39255508449966        6.65560151162536     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.956265950925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.706784093486203       1.730652335744356E-002  0.372459804342145     
  0.875545463504219       4.011249071450503E-002 -1.573377600194090E-002
   1.45333362611316        1.00666011377911      -0.756067389052204     
 -0.471082360959894       0.441640572440895       0.562818907548137     
 -0.777424744329761       0.293750965821770      -0.617562400581464     
  0.596210109585979       -1.19557367914331       0.304348373993760     
  0.730379483254997       0.304626801669073       0.880056054387214     
 -0.859324130012948        1.16928203289051       0.562252552036045     
  0.204357036995675       0.964883724177774       -2.05284566493449     
 -0.442997937486247      -0.461604626570978        2.39193952235177     
   2.49698404680147      -0.977101579740187       0.869667828549786     
 -0.734264229458880       0.419296767335344       0.745338458952395     
 -0.210608419461425        1.62655567809507       0.474258819296247     
 -0.366799305474192      -0.804982002447068      -9.435872524357269E-002
  -1.09544400850720       -1.48347158247325      -0.653899324018431     
 -0.933947136742245      -7.027838386042747E-002  -1.50397466220687     
  0.765518938295517       -1.01499882448235       0.328802203168976     
  0.372864981413539       0.246718094576812       9.544764413421337E-002
  0.204559893798057       0.349428370858958       -1.10463792735222     
  0.132641558331240       2.325644034624941E-002 -0.817114031768394     
  0.740972718333283       5.793584932389575E-002  8.583887534646750E-002
  0.386800917570103       0.312766224694134      -6.579308626203194E-002
  0.815774091630967      -0.448825693274882       0.464114137159357     
 -0.257626464068554      -0.237994442249802      -0.179752961391120     
  -2.45631368136655       0.183349804499647       4.623229175806461E-002
  0.489404032568612      -0.104513915663415       0.669345140385329     
  -1.02681298240003       0.815733407118878       -1.17006855296544     
 -1.173138485552099E-002 -0.758570769448348      -0.661068387206261     
 -0.369225799001500      -0.101768996124163       0.602453921488712     
  0.377615824189061        1.28311076890467      -0.407324113858350     
 -0.374751631067749      -4.667563978377646E-002 -0.130043713601201     
 -0.896521235148283       -1.49476544985720        1.19793464981585     
  0.425099805915749      -0.340287223617868      -1.605484199112073E-002
  0.881908370997890       0.205830968206632      -1.193939968374634E-002
  6.393409403794260E-002  8.107991674713861E-003  0.166077002081447     
 -0.712369358262989      -0.733199769241020       0.412591237813903     
  -1.02772373633744      -0.118239919719194      -0.748100757170161     
  0.423078768033193      -1.552320404995502E-002 -0.685961590963381     
  0.391226312719615       0.280398840658346      -9.398117399108093E-002
  0.951340751960132       0.383681567712716       0.537659464551809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.60957121926056       0.477351605560491        5.16199653269872     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.52481271016366        6.43277968464983        16.5620239571532     
**************************************************
     Configuration num.   1013
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.728495800362132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94678415232147      -9.017633269875928E-003 -0.103285796313903     
  5.150860058605963E-002   7.94985518095421      -3.573603239694884E-003
 -3.760537605598692E-002 -4.299008420463375E-002   8.00048758814561     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22850336358970        1.77878172695519       0.238502908793945     
   2.07620389871803        1.83795683276197       0.423704460856704     
   6.12123229707402        5.51317948976320       0.466783304353483     
   6.50060962862346        1.85725526543711        4.26283787005308     
   2.13496341198053        5.80301849006015       0.512829019663423     
   2.41200984519222        2.15465837512480        4.31069129216666     
   6.45536692959823        5.88128107962104        4.35043474775825     
   2.66906209928174        5.91456427337242        4.38310436630188     
  0.300099968920089        3.82677944135374        2.53954750957383     
   4.33860277700054        3.86302667579096        2.27161011832899     
  0.272339665368245        7.85497431865197        2.37525481644570     
   4.40404716097337        7.85740388032789        2.35388191205891     
  0.339046299702755        3.74324841283437        6.38026827483669     
   4.31424802396972        3.90268357927913        6.36063129572183     
  0.465986298958945        7.82998865899060        6.43865927576285     
   4.41526947180952        7.88050688107829        6.53494106700694     
  0.494828790276383        3.80259434756260       0.560783487162137     
  0.574774538127780        1.91349850472065        2.72513524635633     
   6.24325283198110        3.37511569730233        2.12470067654343     
   3.95902280447386        4.33694478421344       0.502361685321851     
   3.78949297425043        1.94016084579590        2.08364636196800     
   2.31548314483175        4.16271832484598        2.74783692503788     
  9.710069632041475E-002  0.392520837860932       0.479710109159827     
   7.88849107534115        5.74220614306673        2.06517202642122     
   6.40568848586386       0.208448617913593        2.63516295088112     
   4.63224840708187        7.54060293917190       0.500084274528834     
   4.86253882659337        5.76964951835736        2.72628371997546     
   2.28663017690967        7.69013675091190        2.11372930811588     
   7.94193687811446        3.97010137147392        4.26147320421919     
  0.651524983071186        1.74680451198908        6.16935852397785     
   6.29078735044449        3.54418639854292        6.67617059602246     
   4.75251708059717        3.82083333408476        4.14494142659417     
   3.85713105975754        1.94936212332863        6.70127881984810     
   2.23819697624283        4.05743420996650        5.99355588156009     
  0.593319352770653        7.45528158296951        4.30877015879718     
  0.119949461889020        5.91386110516328        6.69485131754015     
   6.42963355855226       0.289007416001771        6.16211899025378     
   4.04008747405284       0.141495051053001        4.32851966052184     
   4.60978187132399        5.84087461769095        6.09532157803283     
   2.33109585626739        7.35078563204553        6.59137052825330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.089412672722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.430348470400622      -5.125937243729294E-002  0.282010104133467     
  0.727199445076418      -4.081376433389706E-002  8.934535234330976E-002
   1.26672954447099       0.928157761659443      -0.828421764283096     
 -0.505006374771807       0.475878919960890       0.705852558877837     
 -0.844725113527312       0.514475511310062      -0.742455458028255     
  0.580002528941319       -1.19228958074705       0.396549780072903     
  0.659732813871902       0.403345992847119       0.913215659938353     
 -0.581461635098398        1.27070289469159       0.735267739847693     
 -0.124798859389373       0.593899786700325       -1.85782225302376     
 -0.325176242312702      -0.430182151104334        2.30723954537840     
   2.61720760847943      -0.729957002927356       0.822930484819119     
 -0.779099136597352       0.250349481607010       0.845639619365583     
 -0.224307854302533        1.40096690273268       0.645615306762167     
 -0.620813652887453      -0.748693539364498      -0.237282923832445     
 -0.772139446376258       -1.49034599751562      -0.762858051861739     
 -0.939071037233510      -0.397913892607310       -1.66771218013357     
  0.720358515449374      -0.955540952500941       0.111845741241186     
  0.274673302777520       0.544896480235163       0.266253154984333     
  0.295077285399851       0.253616140802778       -1.10777276330159     
  0.353506903983093      -0.268053595836469      -0.581208067883455     
  0.801659696134320       0.237714631008772       5.021083054625627E-002
  0.119783439762878       0.224222093500917      -5.584890041943096E-002
  0.409580234321561      -0.487833811163608       0.318828254466472     
  8.449447565706300E-002  0.257976159625241       0.123187096968740     
  -1.97924494230642       7.128637613036634E-002 -0.178027667617843     
  0.554860008071553       2.524487517137949E-003  0.494617847317143     
  -1.22448752314730       0.992226171451028       -1.42977506112174     
 -0.177910068548435      -0.956722085403723      -0.467538275221440     
 -0.318764716179218      -7.030432006079271E-002  0.175969975039011     
  0.486380197166070        1.13120656758189      -0.355328376203593     
 -0.156427552865069       2.288937035759553E-002 -4.721174030091736E-002
 -0.823936128701823       -1.59611103591868        1.05861361898585     
  0.638539697102609      -0.344702728572069       0.102515632352406     
  0.993314232525029       0.218646154727769      -3.360272123438383E-002
 -6.182973303844259E-002 -8.258503948455193E-002 -0.188945550602854     
 -0.562176531900071      -0.604533870541242       0.495740508209472     
 -0.937014436247250      -0.103819315451638      -0.219849951838366     
  0.157282997810440       0.157349573916959      -0.958156397858106     
  0.319189192016787       0.121248742281243       7.830713359024988E-002
  0.332926947613152       0.485875750827233       0.679322329305133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.363049538063116        1.64319984985682        3.62345936735926     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.51167410283555        7.74940183402247        16.0936808024369     
**************************************************
     Configuration num.   1014
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.728495800362132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08063209444473       3.262893114234448E-002  5.135169406266879E-002
  5.095829266017479E-002   7.90293939097537       4.924513758780128E-002
 -3.767486202241116E-002 -4.306951985589963E-002   8.01527062368340     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01966619986631        1.91872743424902       0.277168013947378     
   2.09496502019995        1.60813728209754       0.461685179458851     
   6.26670533997082        5.65919251929798       0.355701772624681     
   6.62082997616921        1.98466275155706        4.51376206784635     
   2.28254815746264        5.66573712752472       0.495034766122348     
   2.31158756133593        2.02523042586000        4.33071579108949     
   6.43892579645969        5.97168657456171        4.19990363228669     
   2.40385916462293        5.87500219880954        4.29387233302795     
  0.228013190624455        3.73665879880238        2.18221822525729     
   4.24250564808353        3.89701252865771        2.45791586341761     
  0.214958965468303        7.85392096395174        2.36655842774917     
   4.34757547865319        7.82625525703629        2.38678123032935     
  0.314455031195895        3.88510116021814        6.38630368240191     
   4.23850951716886        4.02365536816038        6.30307549461422     
  0.192281409762742        7.83527498307828        6.64579569116310     
   4.27477538902304        7.79359163527769        6.43499818487204     
  0.417519119426451        3.51560422684613       0.271735823136401     
  0.617935741315465        1.85866135966245        2.73307955472750     
   6.41326745444810        3.52838768053557        2.19983209365809     
   4.04003972598325        4.19115605792763       0.505871714542152     
   4.08551255504995        1.81406555150214        1.74994187113501     
   2.22284811650568        4.02984257019876        2.67218843928471     
   7.79063069648570       0.472669419342846       0.542258615945150     
   7.97262577062355        5.68065187114038        1.99213866067022     
   6.28291852452212       0.129724124110570        2.88357794930618     
   4.61859304273271        7.37231828053075       0.532173050447131     
   4.50379346363552        5.82040602969833        2.80249412382524     
   2.05921667405571        7.43585522848759        1.93736141062072     
  1.493325625647571E-002   4.02548741415073        4.32701393452110     
  0.562650505487345        1.72541805572748        5.91962543309283     
   6.04976265103697        3.58163812303423        6.57402116801621     
   4.50606138512038        3.63345398117703        4.30248221366763     
   3.80354303326805        1.68330893886237        6.69480753085509     
   2.35686586253565        4.08408829089727        6.01773784437422     
  0.672464200285434        7.37458057878357        4.09821051492726     
  4.477741283499256E-002   5.86574172352757        6.73568165601243     
   6.33532500465651       0.176252874307351        6.06356922330083     
   3.79693538824452       0.328160812827497        4.27496718969043     
   4.70770638928818        6.00279357773649        5.90582651292525     
   2.14307854006855        7.46949680714932        7.09270480727226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.122783667270     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.626983997875952      -6.351920109321589E-002  0.406402482884642     
  0.445595590839030       0.100085498905764      -0.952336512265593     
  0.144974653178988       0.229493330467960      -0.285261031063025     
 -0.579200096336533       0.286031832366398      -0.733460433986271     
  -1.21478946241856       0.362883419826407      -0.530558523036965     
  0.269381168967495       0.395904802184042       0.908904409803762     
  0.767394589906574      -0.234338834404453        1.08812650911555     
 -0.232149005161224       0.407315684320105       0.239027441698377     
  4.677201807408330E-002  0.546054925714184        1.99376305647949     
  0.780991720195334       -1.07280682192680      -0.885197413064548     
 -0.429546703870789      -0.949423850763338      -0.230355251229114     
 -0.362923816276084       6.023265397550000E-002  0.496651862720903     
 -0.221599394018919      -0.177287601772895       -1.19784954656980     
 -0.275913552497137       -1.23377415346563      -0.142822999405092     
  0.701909435787349       -1.29055932334112       -1.42616200896712     
 -0.219680792090117       1.236188840381012E-002 -0.531851720996993     
  0.445803749948552      -0.368440261474742       0.934384330406301     
 -0.528028865687477       0.403891584561881      -0.734420876528099     
 -0.882565170905751      -6.827121209839089E-002 -0.565299988842214     
  0.960041357888621       9.245089540982561E-002 -0.547826263989307     
 -0.214889424892211       1.094916123760797E-003   1.07430495411083     
 -0.134468425274054       0.303105638216213      -0.521498761608302     
  0.263236111576459      -0.211590784560507       0.515894163041981     
  9.467583172010209E-002  0.498635489187490       2.512002053986195E-003
  0.896706332292472       8.680812269938326E-002 -0.111112974850955     
  0.463135762964533      -2.190855498800837E-002 -0.637244376910162     
 -0.262349759268139       0.950351461694680      -0.364025293101461     
  0.799556922844837       0.550365776626854       0.203836303611587     
 -0.351628199725814       0.331325643619797      -0.214928074370068     
 -0.503013685627592       0.650433715944571       0.615568337165209     
   1.14308249504303       7.718665526701790E-002  0.467679955289453     
  8.472089675109702E-002 -0.807406085818115       0.174042532112620     
  0.463978915551888       0.785250826968913       0.410292541900354     
  0.125392375808146       0.694927095584102       0.201006008412838     
 -0.608168346938155      -0.286246901640535        1.09847238534672     
 -0.628987192085878      -0.188845199126420       0.237201558675647     
 -0.167535043734555       0.469336884181277       0.251726702617912     
  0.222573948756278       -1.10211881187880      -0.323959820414351     
 -0.840943346583988      -0.577765927646123       0.589621108545002     
  0.178835714974594       0.372611624011204      -0.924423741628911     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.41289943749107        10.2095956110500        5.77829459133778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.632522696389455       0.153654736847337       -1.59227097347661     
**************************************************
     Configuration num.   1015
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.728495800362132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07469718341047       3.473643030258202E-002  5.535347431679383E-002
  5.094176682953475E-002   7.90436586273017       5.476753980492726E-002
 -3.769451680841341E-002 -4.309198900776315E-002   8.01945215004927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.01098810112421        1.90798337409106       0.285211164969358     
   2.07434170133537        1.61283326056733       0.454607077080286     
   6.25494524186211        5.67902848799982       0.355195651858113     
   6.61992934782227        1.99507544356348        4.50563636726519     
   2.28654048260722        5.66037627427201       0.511991399989298     
   2.32196023173133        2.03674411796223        4.33732226047563     
   6.44164643767083        5.96598256752556        4.21253824566567     
   2.41012313858535        5.88575339281021        4.30330392622865     
  0.208546519084043        3.72815849067266        2.18522268743683     
   4.25390817980389        3.87983422664399        2.44976980608835     
  0.209079155010277        7.84588337514831        2.37184538008831     
   4.33463075401872        7.82490344252993        2.38379423912140     
  0.301516175546427        3.86858100510103        6.37366207305056     
   4.25307978109531        4.04349264193204        6.29982636984949     
  0.171832478227088        7.83637706643771        6.67165105476486     
   4.25182580091720        7.77330329603651        6.44714408080093     
  0.377162750347011        3.50108139644372       0.290058831018128     
  0.606441136940495        1.86591837428685        2.70517052717010     
   6.44252711996746        3.50727491680831        2.20396502158168     
   4.04982090674087        4.19322508488678       0.520482325675866     
   4.07700257702562        1.79695270610512        1.81562501168309     
   2.20006396192176        3.97883550251784        2.69170863569364     
   7.78060574866259       0.468911975561225       0.552837387224994     
   7.94558873422856        5.66626668368717        1.98859474249613     
   6.25420310524904       0.151132586143863        2.86877453583784     
   4.63658654789416        7.35113277019093       0.539188663271487     
   4.50933489273648        5.77600430782073        2.78666491453709     
   2.08973919909305        7.45627931996848        1.98180411278497     
  2.742659922311620E-002   4.03048239340462        4.28229666793499     
  0.577915534439886        1.73678026914306        5.93335227057598     
   6.02536796903479        3.61568649020762        6.56203230831578     
   4.53860615205468        3.63615246708585        4.30560239517242     
   3.74752136937200        1.67680147730364        6.71025385805167     
   2.33652333680139        4.08677460392520        6.00704134333259     
  0.674797822309539        7.42264202690787        4.06248664891551     
  4.119880487514529E-002   5.87772176247045        6.75202229227868     
   6.32573101953803       0.198661675793567        6.12110838253998     
   3.78397630378275       0.368935083688800        4.28472351623217     
   4.68820060783570        6.02864852888114        5.92172388393103     
   2.12683504094333        7.49261710775507        7.08897405706928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.909019830222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.606961287536121       2.694700976162354E-002  0.312062586426174     
  0.446073161229179       0.178894756696742      -0.790886326506965     
  0.403384728501603       3.710066318585468E-003 -0.299366658776419     
 -0.517516930124228       0.117397996890825      -0.651924265208474     
  -1.33323162779413       0.575994728317267      -0.556797366781113     
 -0.109024022842937       0.474403086716105       0.804097743850417     
  0.706470619791009      -0.174792098807091       0.866367446706240     
 -0.440841167844035       0.303184961854639       0.125256057942187     
  0.518073410271748       0.499937095382041        2.01636796854548     
  0.572049753857487       -1.12986356822180      -0.572718616898495     
 -0.405158478611874      -0.508507772733647      -0.786162444772744     
 -0.410878918677102      -5.815508058995077E-002  0.794372828153504     
 -9.352614575843921E-002  3.528443943626542E-002 -0.874441171482730     
  -1.12212461045386       -1.27557528198487      -0.242102490677255     
  0.990106317429273       -1.09575774267846       -1.58194591956164     
 -0.383338826679052        1.03640158507224      -0.343520126710751     
  0.510499772441593      -0.357385281854700        1.19381895772517     
 -0.530920853079184       0.341520610981513      -0.566599042146332     
  -1.23827478949576      -0.189870933851682      -0.561161882902441     
  0.835268650568331       2.368687440517164E-002 -0.681792751344536     
 -0.171935122635874       0.422569470520013       0.549125185645250     
 -3.982552195915193E-002  0.734750950561654      -0.743960223865785     
  0.246695768892537      -0.188468022075580       0.508446761704248     
  0.242006473250313       0.625712559752322       0.117620687784421     
  0.961028505175559      -0.168831260729307       7.667817378433352E-002
  0.157965967769137       0.259461273422410      -0.577383957694666     
 -0.243627541839091        1.24541078919317      -0.164637634385878     
  0.773239781563920       0.159167434597851      -0.214362851188107     
 -0.592824655107342       0.359872398647218      -0.458919649980906     
 -0.755380679017692       0.368124886980045       0.569728912905181     
   1.68294853403657      -0.160064116088645       0.607590348812388     
  4.760435022309772E-002 -0.739169589114628       0.131681905870801     
  0.786806430772937       0.625468368963744       0.427717942789114     
  0.537318216515455       0.840828463322544       0.259567732634134     
 -0.538620921434840      -0.743208128697209        1.95845674411160     
 -0.668046761118568      -0.168171078117122       0.122130770047066     
 -0.356968930755522       0.488102188719602       1.422532477064808E-002
  0.567005726087155       -1.67340199486800      -0.396679741149060     
 -0.693682962102430       -1.04031767074598       0.282279592034806     
  0.269233838023851      -7.293869705846606E-002 -0.647703091901343     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.84640809498561        9.75107634613753        5.81474970567766     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.43753093145310       -1.27213717471926       -2.23250383804620     
**************************************************
     Configuration num.   1016
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.728495800362132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06910544558961       3.662734044103369E-002  5.979176235226255E-002
  5.090685417856636E-002   7.90473958363282       6.276938831360365E-002
 -3.772272963341980E-002 -4.312424162294280E-002   8.02545438643037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00126435168486        1.89818573339099       0.295260751165345     
   2.05419179392755        1.61878311852790       0.447443500606928     
   6.24470826367871        5.69777591324803       0.355771752982449     
   6.61620006704895        2.00428927371215        4.49751618194875     
   2.28704343625223        5.65435026463781       0.529368698752900     
   2.33231078462835        2.04753895072246        4.34668105223134     
   6.44586715185721        5.95975322549347        4.22976532576920     
   2.41622582301012        5.89571524440025        4.31479926669666     
  0.191661553194371        3.72035378063183        2.19791858758996     
   4.26849437175147        3.85868555773952        2.43874344282944     
  0.200642106171010        7.83377739379789        2.37448150672713     
   4.32149263448858        7.82523333144320        2.38646986257834     
  0.287807866206589        3.84952833530268        6.35999893881598     
   4.26327928457752        4.05498899920541        6.29884731161632     
  0.156122694344895        7.83085458441340        6.69201589152052     
   4.22619118548535        7.75602814698716        6.46279106523538     
  0.344657150979897        3.48323859042594       0.305990676480168     
  0.584437091095785        1.87440817372859        2.66959774910811     
   6.45508908199765        3.48180235638836        2.20164010166845     
   4.07362604021235        4.19874024526155       0.521761436903849     
   4.06529724629471        1.78498404301413        1.89182398836122     
   2.17563182908408        3.93947531749728        2.70239883403317     
   7.77429454317710       0.461081808754197       0.564364092012672     
   7.92754194879902        5.65994052377853        1.98734769285339     
   6.23993002095018       0.169395080623556        2.85435179762099     
   4.65407217532441        7.33412992886076       0.539217628650125     
   4.51754193751823        5.75106213047914        2.76941516874735     
   2.13007045425628        7.47785811886154        2.02444653760037     
  3.350180239098913E-002   4.04409749305410        4.25599865551073     
  0.578348972684549        1.76058106207813        5.95999732471321     
   6.02826998734817        3.64586842512418        6.56520958029476     
   4.57617643797727        3.62759333776641        4.31462345506615     
   3.70183140927474        1.67979837197739        6.73641199071530     
   2.32310098761431        4.09745498575698        6.00449263693137     
  0.666535533079970        7.45671622688220        4.05696535272764     
  2.694222299369472E-002   5.88090749323437        6.77354535480794     
   6.31836978852301       0.225247416469831        6.18550540472435     
   3.77773904405027       0.385752323969872        4.29184881908345     
   4.66116168493261        6.03540763707938        5.94257859849924     
   2.10856800203817        7.51398420771021        7.07599450159279     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.822837605789     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.537210914123334       9.155078429815046E-002  0.247734963638939     
  0.429683283349426       0.268496682763676      -0.602101237356464     
  0.556097096632486      -0.268035240026953      -0.263376620550081     
 -0.527473606662149      -2.767583135557483E-002 -0.583960671117476     
  -1.28706156445707       0.666771258887189      -0.551685389532232     
 -0.367932755737590       0.431316024112370       0.642096862552171     
  0.552033828029213      -0.138659506272413       0.659427285912264     
 -0.531655603919701       0.254301309005868       1.327152723668456E-002
  0.933878204548260       0.517648563268151        1.73966865179365     
  0.421711403907070       -1.06762707177044      -0.242115305214633     
 -0.258054463235928      -0.203238766739454      -0.982403544259418     
 -0.351427811265870      -0.271812413919973       0.968189211138767     
 -6.000300404220264E-002  0.230334017067967      -0.446762348691815     
  -1.41701076943979       -1.38036712488624      -0.199005910823512     
   1.16747123054791      -0.822199536823317       -1.60979497383615     
 -0.448700319913112        1.80988391734248      -0.155535795415284     
  0.624166842687311      -0.252396005524717       0.930200840531903     
 -0.397678378483498       0.126896741251443      -0.200874546989204     
  -1.59912586340895      -0.214766085253311      -0.438878053498624     
  0.584245356421323      -1.624182830815065E-002 -0.782728382216180     
 -0.166880761983513       0.780663683625079       2.444391932807883E-002
  0.210436643748560        1.05603370432204      -0.854724161961393     
  0.275152248002641      -0.217293673125835       0.391419044666443     
  0.362383832743152       0.744954762024429       0.270646046561784     
  0.924260465191791      -0.343797797947093       0.201521442157856     
 -0.188203420897320       0.588357835929223      -0.536370460276476     
 -0.243753034109905        1.34256101152645       3.907516981694008E-002
  0.538442273922505      -0.142744919651667      -0.500539749396194     
 -0.739838557914376       0.335185707073890      -0.314754432526411     
 -0.826540892013898       0.150606854383914       0.434600306309318     
   1.77458622773727      -0.293683795465255       0.595442097060193     
 -4.949764211211631E-002 -0.651801512848026       0.108599491163975     
   1.04759538068583       0.429964438283334       0.317731899708403     
  0.728948092754641       0.870500272165521       0.257781831721337     
 -0.482634510244740      -0.966987001491444        2.35008845921214     
 -0.583144561668950      -0.278416299221843      -5.087387159639949E-002
 -0.538900853272834       0.446710379335787      -0.228222181398504     
  0.704467183991214       -1.93229700544323      -0.240830094731936     
 -0.510450949682619       -1.21618759212346       9.823770403349487E-004
  0.300050365740089      -0.444796642184644      -0.389365840801364     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.24724117937843        7.19032791381851        3.45348788237485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09005491607899       -1.93217612180018       -3.92951488868541     
**************************************************
     Configuration num.   1017
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.728495800362132E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06326155500308       3.736288138119701E-002  6.376070364235309E-002
  5.086714150991428E-002   7.90463320708091       7.113354606836512E-002
 -3.775957926320475E-002 -4.316636774568210E-002   8.03329409012776     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98915527609257        1.88735330761433       0.305444946142059     
   2.03428077861649        1.62483428197550       0.439128200231647     
   6.23497026367615        5.71388712558882       0.355404603543968     
   6.61067564208245        2.01203163925822        4.48898152120984     
   2.28641136000729        5.64852039330486       0.545373801895299     
   2.34223484058798        2.05843939854043        4.35604846217285     
   6.45076534820589        5.95157453907357        4.24918102390812     
   2.42161413046419        5.90529867085581        4.32728748926603     
  0.176967374681872        3.71298986743392        2.21868658496989     
   4.28505889524638        3.83358472009231        2.42670217882808     
  0.188393918513721        7.81859776234775        2.37288614054941     
   4.30836652451679        7.82542372792900        2.39189973112624     
  0.274624649338602        3.83134190600025        6.34751168040980     
   4.26875741824332        4.05772933451411        6.29945908688348     
  0.145107156705191        7.82153225308225        6.70562108693025     
   4.19730233025773        7.74537094649655        6.47897888242537     
  0.322867805069135        3.46397262071611       0.315696207190355     
  0.552150853682282        1.88476522404353        2.62828050083659     
   6.44523530081611        3.45315614050177        2.19310515080663     
   4.10148470511587        4.20282400740911       0.510222802053678     
   4.05259620196365        1.77880248767043        1.97187677024680     
   2.15557624043456        3.91464205762888        2.70405571687052     
   7.76882499701686       0.448136834868432       0.569251838618541     
   7.91409931752916        5.66237634134088        1.99147843688961     
   6.23895941854096       0.179394432084721        2.84219935330467     
   4.66686780303668        7.32576932167047       0.528687133668343     
   4.52366141652654        5.74810508727154        2.75234891871764     
   2.18007067679679        7.49576162622548        2.05910730050522     
  3.236352619375184E-002   4.06015322646378        4.24189405822576     
  0.568563281382423        1.79358545055595        5.99553373722479     
   6.05762306579569        3.66528061052070        6.58116509848370     
   4.61227920877823        3.61161323836807        4.32525421558973     
   3.66936348618983        1.69304516954866        6.76814693888150     
   2.32227936893334        4.11919630946489        6.00927274086534     
  0.649534778345198        7.47632364603679        4.09320570475133     
   8.06605729989856        5.91199551530034        6.85814748595613     
   6.30412268971518       0.251220794166691        6.25029716989179     
   3.77786730743167       0.370218699687446        4.29969146912153     
   4.62804008115146        6.01991307466893        5.96962413648312     
   2.09131488894806        7.52811816726653        7.05874378535908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.001445825736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.440621829642892       0.154285375044327       0.128641397842738     
  0.385856838967858       0.326565219772027      -0.417929488442437     
  0.620153460215904      -0.536224622636888      -0.229473601644532     
 -0.573347559790052      -0.209091368757015      -0.461926817940846     
  -1.14177538368916       0.649429688457618      -0.557682248992461     
 -0.440554809572031       0.196007356246213       0.487358692772829     
  0.341891700962949      -4.897003776085694E-002  0.526331182636049     
 -0.538385263351599       0.314545794421199      -6.059387256263676E-002
   1.07380878404227       0.651668760307664        1.15825328338157     
  0.318977928293168      -0.770378212115417       1.122180822249695E-002
  7.547172632825593E-002 -0.111562110310166      -0.499214711637892     
 -0.183553061539752      -0.544287623777009        1.03879625317170     
 -5.878974893573221E-002  0.473509069333245      -7.063195102000280E-003
  -1.12194436654918       -1.54496766059194      -9.278333445644944E-004
   1.16744359311026      -0.583944091429334       -1.62345106144407     
 -0.358652914760132        2.07682751261492      -5.610445105315311E-002
  0.738749600561607      -0.102819105596143       0.829565149216305     
 -0.152855353062108      -0.171431143951867       0.272391122639189     
  -1.61612849149051      -0.103998202383792      -0.248101638950108     
  0.297710069613605      -5.248925069225666E-002 -0.729517472197894     
 -0.193767513832919        1.01624441208112      -0.412558399439137     
  0.416119595998457        1.21337098184747      -0.868777415602547     
  0.358318886173688      -0.287527122008972       0.327978332835420     
  0.466986645918307       0.735747546989535       0.420942088827164     
  0.743218808252652      -0.439051798149039       0.250088553139350     
 -0.526419750912431       0.915750868538119      -0.403372525813200     
 -0.252183408635600        1.16702987410080       0.201335634428186     
  8.103736609869334E-002 -0.328615156970624      -0.619680244043779     
 -0.789842384277483       0.238903572035662      -0.198963691613805     
 -0.722881738240134      -6.553402966032265E-002  0.203934189591347     
   1.33560725524962      -0.318624631622810       0.424201156119237     
 -0.174960407121900      -0.557184802136546       6.306186210976522E-002
   1.20611878626669       0.239245717098883       0.113815933333759     
  0.662573239775887       0.754933884478440       0.204893992129315     
 -0.528006361240604      -0.922429127183672        1.82966599112244     
 -0.408923991384979      -0.350120447801429      -0.236483209348747     
 -0.611027457490996       0.375638408077410      -0.477392849098457     
  0.589884939609050       -1.81884256661389      -5.586677811618037E-003
 -0.347179318794156      -0.954988837219480      -0.185663966581751     
  0.315391218275267      -0.680087647905818      -0.171373733410660     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.42626645229333        4.51039835104902       -2.65441096729810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.28198620407708       -2.29941250159444       -6.40755196711101     
**************************************************
     Configuration num.   1018
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.831902165733573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91969528493384       0.200077037945250      -0.150917517586674     
  5.231851257137100E-002   7.91129590680551      -0.230697256755649     
 -3.862601948509202E-002 -4.415687341409977E-002   8.21762795298638     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.85257719444266        1.95661889117810      -6.311541791725632E-002
   2.01255771147407        1.58153526173375        7.92708290972281     
   6.14275333438928        5.64725951115861        7.93419322765644     
   6.17203886259599        1.91000082823050        3.79037459810597     
   1.99800064705458        5.79708940592164        7.89451961175237     
   2.19693183872309        2.07899625812551        3.85316214530559     
   6.18221031613680        6.03159168622412        3.89615741732069     
   2.33641608383426        5.95227160403668        3.97206896786563     
  0.117295304566092        3.86655934006447        2.03491474498821     
   4.06273403843323        3.85939617768451        1.85422260938391     
  0.202553441143941        7.80207576746338        1.67542470545281     
   4.16942670435056        7.77528979502676        1.84484487241930     
  0.109020048283395        3.72715399659610        6.03736923329832     
   4.10634533464155        3.82656921089234        5.97642316735253     
  0.266339388264482        7.80936462429203        5.92565181680513     
   4.20639664588290        7.72996377118145        5.88356393045128     
  0.622484907555345        3.70085908388332        7.89273395597804     
  0.195636792587770        1.72654985913010        2.38299258493682     
   6.04886589578854        3.85250783586471        1.49375453632238     
   3.91751638731893        4.18573023351065        7.88786504014459     
   3.99380116453978        1.98821551147998        1.57173620965536     
   2.09101184478463        3.88215660126100        2.24969621672682     
   7.87600023819289       0.542439059255538        7.84329274916792     
  0.115423247318464        5.83065409912689        1.39284151225737     
   6.12002690551312       0.189204561293576        2.10365075076297     
   4.42027567399422        7.39231977895292      -1.199209536738904E-002
   4.21571241358502        5.70579971560920        2.28433500507338     
   2.13716233140184        7.73557356506904        1.28699834107247     
   7.59516429132372        4.05775421627436        4.10508093277695     
  0.425993653094195        1.65611901031069        5.71340708976206     
   5.94269449552779        3.59920231882330        6.31354136165470     
   4.42983607264659        3.38610072552180        3.93273328731520     
   3.84605256346105        1.71551800723986        6.60842273563788     
   2.14481238577609        4.08481868664704        5.67074298388188     
  0.375902221441573        7.14940990171360        4.15516885196308     
   7.90245171759331        6.05230957397013        6.34493126074875     
   6.01911303288478       0.211149110023801        5.88386278453151     
   3.87783692011397       0.483564921119927        3.93629618790718     
   4.56265086734581        5.96035211299850        5.45402874265343     
   2.34345919099767        7.28491223625373        6.13096660902477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -318.049995351335     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.172277249418016      -0.761968778617726      -0.950172613854573     
  0.273979759362401        1.43850924870883        1.11746324659750     
 -0.911544938511589       0.453599948720534      -0.175118183019054     
 -3.531348585497329E-002  0.142074737564955        1.36638206871818     
  0.447134418192697       -1.38564792069520       0.724787820082303     
  1.951995622026124E-002  0.147331041291478       0.400126457272771     
  0.531522443615818      -0.161664092581042      -5.782620107839924E-002
  0.139224053136144      -0.835346254670053       9.348568333173915E-002
  0.291461314414087      -0.541069578156230      -0.705347531277792     
  0.130023256780799       0.218925575897104      -7.349379005166010E-003
  4.195865470603431E-002 -0.904836461392771       4.377645997622710E-002
 -0.305186041441545       0.391334060173535       -1.61793740023615     
  0.554653004429473       0.125351076336319        1.38830610376325     
 -0.419877417273781      -0.281158000540148      -0.238669054736630     
  -1.82834492009445       -2.40330135799033       0.512130531703971     
  0.555471777409757        1.90312444644139       0.517060888456782     
 -0.603015740290293       -1.06494052350931       0.256009260840212     
  0.310787827865843        1.00311106626701       7.252896068980388E-002
  0.905802610451608      -5.598610550460618E-003  9.125027626458322E-003
 -0.268035766759593       0.474268716198839       0.540692002158773     
 -0.207006354136360      -0.362819005173618      -0.350698728884033     
 -5.622125476134932E-002  0.474545267024625       0.569216175763273     
  3.564654096275061E-002  9.220978809541509E-002  0.626144584371684     
 -0.204807978858117       0.165096025346535       0.644922056860951     
  0.108668787742764      -0.444439117987234       0.532118325315509     
  0.289508893168545      -2.298112987835615E-002 -0.149416753526061     
 -7.316999848411601E-002   1.26780084969311       0.651785739432827     
 -8.128435562508899E-003  5.664971559393025E-002  0.982333954674703     
 -0.177937216866337       0.612538263840776       -1.78630822902946     
  0.788055149092381        1.58455992125846      -0.670244083651195     
   1.44469455660367       7.448790588217480E-002  0.426762863830594     
 -0.833225613323476       0.542502699800613       0.597107069080343     
  2.224556544139679E-002 -0.234543449909131      -0.445545657028343     
  0.717607265670439       8.738100126884357E-002  -1.02343338480501     
 -5.964381658251278E-002  0.285732571413862       -1.30731391014259     
 -0.449132941974388      -0.307293421824696      -0.527725307801369     
  0.325196201466982       0.188956288418427      -0.818415903753141     
 -8.314076254221076E-002  -1.41589645302746      -0.678439022042700     
 -0.522298269429527       -1.31787926656956      -0.188439461637506     
 -0.702912607991884       0.741761823495586      -0.324926761600743     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.626911164202783        14.9799373203958       -16.7402067023846     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.7863429031531        5.45141072680459        7.02656642186517     
**************************************************
     Configuration num.   1019
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.831902165733573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90938952250750       0.205113528350744      -0.142776429689849     
  5.235845639982711E-002   7.91415162810876      -0.235294125408847     
 -3.865943492827462E-002 -4.419507360957678E-002   8.22473703861189     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84234588808636        1.97673092386769      -5.797505864762465E-002
   2.01244788138864        1.57425444692093        7.92595978007349     
   6.16423265756765        5.69616894471196      -0.270138209923107     
   6.17138521233777        1.90218736977546        3.81085327252635     
   1.99541304100004        5.78851693921979        7.89806777705737     
   2.19588255407650        2.09967998592181        3.85142162727222     
   6.17966481712357        6.02206297714083        3.89985211324913     
   2.32834362675191        5.94498334860099        3.95676373924332     
  0.108474546278449        3.87824041552853        2.04636856260154     
   4.06641254616994        3.83990539470957        1.85181913719132     
  0.201615662872836        7.82295233734051        1.68057011415411     
   4.16377266594280        7.80409484514011        1.82823122025885     
  9.884446392591976E-002   3.73801856534545        6.03717649504204     
   4.13080307292398        3.82829485701609        5.98339815831558     
  0.246815268192160        7.80592295919687        5.94937633823134     
   4.18980966909189        7.75597450558734        5.87154148578141     
  0.620756251879596        3.75308532154748        7.90298662941687     
  0.239041204786158        1.75726004596471        2.38395823426304     
   6.02480625555244        3.87543305557128        1.45760230820851     
   3.88260169632664        4.21614367641545        7.88344429074418     
   4.02726680832081        1.99725682028087        1.56991958388018     
   2.03873417731372        3.84348509812978        2.25314052506447     
 -2.145162441295348E-002  0.345210250890386        7.98011351721299     
  0.101251963977129        5.83244481926517        1.33121329349374     
   6.10918670189363       0.188686892565011        2.08127579041463     
   4.39403348956070        7.42219727670463       3.217749535753645E-002
   4.19984336961192        5.77516346610279        2.28968228208685     
   2.16580406250422        7.71812611503190        1.32978152236756     
   7.58109237527924        4.06427670373621        4.12238645200909     
  0.444130257433805        1.63215682123049        5.71843575995433     
   5.94770564328512        3.57926258431059        6.34937866464171     
   4.45270026403032        3.36270752580372        3.93724172339636     
   3.86987557520223        1.70935647466994        6.63677760954711     
   2.13298589881760        4.06950364139913        5.59269220547717     
  0.383656743645060        7.13992535104918        4.16219317130080     
   7.86664287840510        6.05795883524243        6.38778461433867     
   6.03612675426686       0.238659576759092        5.85554819016814     
   3.88342952596840       0.518649832073442        3.94217955722404     
   4.56097908290604        5.97893151667833        5.46362385499162     
   2.28108907385181        7.28782768653388        6.11774986266334     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.888577016849     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.737664367667902E-002 -0.996348675622699      -0.861738084713380     
  0.210694963870733        1.48824982320696        1.22381881266982     
 -0.957498049395115       0.603535003042524      -0.139143177337347     
  5.170575561329849E-002 -8.494563531173009E-002   1.23539059697973     
  0.362492810773462       -1.09479118729352       0.793194767887283     
 -1.934323505798360E-002 -0.123912715728985       0.577095706217959     
  0.348807891119777       7.899908348292695E-002 -0.144999361870321     
  0.218708780419014      -0.635264044141291       2.126160093169984E-002
  4.222976707424965E-002 -0.558895452643140      -0.909343045565934     
 -0.191988490553903        1.32385851430317       0.193183046024635     
  0.259983028632564       -1.08072825525219      -6.932417791943590E-002
 -0.362437095051523       0.334379234920113      -0.812234960165251     
  0.817247013548745       5.396501949267817E-002   1.69569928429889     
 -0.939560022254388      -0.222754518840220      -0.449671613052647     
  -1.65973564697535       -2.61940799713077      -0.278368604068751     
  0.530106815754568        1.55711876787601       0.355556455965135     
 -0.513304260160518       -1.50486053057731      -5.822875156302104E-002
 -0.122566035835186       0.615857132485182      -2.771752274907312E-002
   1.07357809357218      -9.493377897528099E-003  0.186091333833455     
 -0.157793664391097       0.247892775292542       0.262164551885934     
 -0.397316104456071      -0.651041724244590      -0.384168238396593     
  0.806993355818104       0.814664756074137       0.440150868768680     
 -9.382541734545766E-002  0.212683129701073        1.11659454503993     
 -6.891653524049600E-002  0.370748620384326        1.09655059087108     
  0.322868200884369      -0.235816874069860       0.675679134039215     
  0.356220031438475      -0.142176477916289       -1.13330068777980     
 -2.327412406206584E-002  0.265241960488296       0.629204435936392     
 -0.476002719510636       0.208094458677741       0.788516261737817     
 -0.357040246884896       0.594530404687132       -1.93926516425982     
  0.721852951758464        1.77505583057188      -0.589151289133825     
   1.44510340453499       0.211445698575805       0.305283489941403     
 -0.852474054481667       0.863367186033323       0.782052871277724     
 -0.143379177095212      -7.149827799448867E-002 -0.430673302686478     
  0.880167713332163       6.777386392039270E-002 -0.599196767383392     
 -0.312369794183185       0.264122332329299       -1.20855797520954     
 -0.427014879386537      -0.157442705060696      -0.831007278756474     
  0.176718656721157       9.447526086583942E-002 -0.646782354777319     
  2.528953498056806E-002  -1.46412199465720      -0.559593845165416     
 -0.547911395908789       -1.28223144285597      -0.112901406812336     
 -6.449816064852028E-002  0.886091277979072      -0.195741958116409     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.81500894584632        18.8880904800864       -7.03912413906068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.2846656718546        4.20936809976211        5.97368276143423     
**************************************************
     Configuration num.   1020
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.831902165733573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89856837696802       0.210897036298880      -0.131914175891126     
  5.238514526292177E-002   7.91675049638498      -0.237406565134551     
 -3.869075798280638E-002 -4.423088180758345E-002   8.23140097167824     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83214966019908        1.99640745351297      -5.308566568398642E-002
   2.01258876506919        1.56898370411395        7.92608355512622     
   6.14518747561582        5.70292440775171      -0.252827071909653     
   6.16966879069261        1.89380317855176        3.83568046525960     
   1.99298782708105        5.77896874205421        7.90654048730423     
   2.19487454608287        2.12002111343550        3.85199862850401     
   6.17779007883263        6.01340484691023        3.90652005699133     
   2.32154428350382        5.93744439371182        3.94488191146898     
  0.100993762831131        3.88731052189540        2.05481514945720     
   4.06934238100604        3.82536824346628        1.85201280011364     
  0.201299576793882        7.83957760042485        1.68736944832853     
   4.15731523675203        7.83425493785833        1.81271352028483     
  9.264177792041864E-002   3.74900509724995        6.04729544573375     
   4.14924395613282        3.83137784140224        5.98837660912669     
  0.223022898057770        7.79041357832380        5.97193186800632     
   4.17792734719458        7.78616731195733        5.86489042855852     
  0.612727346270457        3.78268736568794        7.91432497300086     
  0.283416598728438        1.79728606431178        2.38410819439556     
   6.02151518054924        3.90015452254376        1.43066905621559     
   3.84796215395690        4.24667978515076        7.88508095617067     
   4.05274418214267        2.00060134820807        1.56449638752454     
   1.99171281903326        3.81839231429349        2.26344611353933     
 -4.729016354163657E-003  0.354903941815584        7.98029727985395     
  8.391544786376622E-002   5.83569962705302        1.28407434008049     
   6.10726796419430       0.187887922982637        2.07429309487021     
   4.37486955960926        7.45227813388776       6.011721642159481E-002
   4.18269652546619        5.84502232185906        2.30762739416743     
   2.19150700390526        7.70733719971342        1.38726231235544     
   7.55860945461264        4.08112703095767        4.11219726374630     
  0.468254316437342        1.62807430068525        5.71805645347015     
   5.97674699104189        3.56322344290638        6.39664177733479     
   4.46154814625019        3.34716210050866        3.95976328692818     
   3.89351697771566        1.70418445742538        6.65309096952765     
   2.13733424733806        4.05615994470068        5.51260365283519     
  0.385276992082451        7.13472919752323        4.15679265305844     
   7.82034979443793        6.06508480643474        6.42617709018713     
   6.05704720799483       0.269288223778599        5.81661603747886     
   3.88629584270627       0.529933101970427        3.94719442971101     
   4.55442102765019        5.97960945251151        5.47338028794693     
   2.22116842884533        7.30610375351287        6.10414691429139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.810067590013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.333842840897416       -1.18670112806958      -0.725805039521342     
  0.154498803571769        1.47215865420263        1.24388202117555     
  -1.06699034949503       0.708855642049559      -9.576909143962146E-002
  0.180086492352954      -0.173448912188409        1.06796977693615     
  0.257212619143119      -0.708192803442912       0.797153643347121     
 -2.707353750517143E-002 -0.497591581588211       0.746055652064290     
  0.137877962248771       0.318215029135213      -0.251576461847377     
  0.306596454684035      -0.369104755184241      -6.831098569669632E-002
 -0.179063567838589      -0.570706593551976       -1.04427356239142     
 -0.388616812209861        2.10939992748585       0.352001174335723     
  0.473015904145691       -1.04646677877695      -6.695188485094442E-002
 -0.338235536407381       0.296535157383222       9.577369087438496E-002
  0.868543253847377      -5.113385779758235E-002   1.23528907013227     
  -1.00189292393037      -0.165247879277320      -0.547761537265880     
  -1.33090025664320       -2.16430170954006       -1.08386243366396     
  0.547297593347481       0.865588232768012       7.802006948686535E-002
 -0.316459158482812       -1.71663363466090      -0.314527957445367     
 -0.560124967339278       0.148454766000469      -0.161937269894419     
   1.01881888645056      -3.993392436216631E-002  0.355735338518518     
 -2.383271584406221E-002 -9.225526389748363E-003  1.782262902343219E-002
 -0.549795707969748       -1.03392149991354      -0.341782891960775     
   1.46843815871795        1.18463728193362       0.219505768527414     
 -0.200388339729403       0.205601659934940        1.28735597950753     
  0.144245687950722       0.416874678721546        1.42403365151033     
  0.298015312324161      -7.587148337346974E-002  0.725326699076333     
  0.391818812076108      -0.284011175383181       -2.00951878585461     
  0.108209961492310      -0.336876651244333       0.520562536205841     
 -0.863955519061430       0.249149798370810       0.503728602460685     
 -0.307951727972428       0.502808912562977       -1.35665107872041     
  0.562699691386978        1.41998442139556      -0.356337264377356     
   1.00905393084013       0.394279735069523       8.284222681386848E-002
 -0.774006487212922        1.04588332515694       0.808966907806279     
 -0.314991155646415       0.197592696552896      -0.367585237361804     
  0.785020224703062       0.107183161288052      -3.454305596033098E-002
 -0.508521599874071       0.268106647542358      -0.949785868195022     
 -0.237537330624828      -2.795391576382201E-002  -1.08027940699524     
  7.004063639049676E-002 -3.707594502153728E-002 -0.373882334245812     
  0.108211810236726       -1.35278513755365      -0.440619728384889     
 -0.594225917681161      -0.908058880134460       4.643999601651737E-002
  0.354880665633677       0.819870907874699       8.385464509922493E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.65283538766452        21.0591848308495       -2.25908933552845     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.8204106246411        4.73946472389432        3.57065241891350     
**************************************************
     Configuration num.   1021
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.831902165733573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88889777613076       0.213801435870754      -0.119104629303701     
  5.241319902894842E-002   7.92077844116541      -0.237827607007606     
 -3.871334085527767E-002 -4.425669831816607E-002   8.23620544406468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82338708189221        2.01215092333670      -4.628643618308594E-002
   2.01219357137680        1.56560784111155        7.92664595371748     
   6.12537490125187        5.71102311312099      -0.233005751825761     
   6.16934946264119        1.88283249983953        3.86235551577921     
   1.99113348383607        5.76816741721753        7.91794300213919     
   2.19373207152023        2.13838415960368        3.85431242760301     
   6.17803307635249        6.00396930673774        3.91475680662097     
   2.31460712523183        5.92864011296843        3.93518477684358     
  9.266986011578128E-002   3.89456345426627        2.05983158580302     
   4.06933386331797        3.81897913089425        1.85524138113267     
  0.201877629995364        7.85435000010168        1.69303372483164     
   4.15201146782941        7.86552534844914        1.80179365315150     
  8.919592070659062E-002   3.75945699842504        6.06386338849124     
   4.16356829567020        3.83389209871270        5.98833670546276     
  0.194613227229206        7.76904152825220        5.98522871357259     
   4.16851107377073        7.81871113193457        5.85988917570002     
  0.599613094594149        3.78643968607340        7.91938660918147     
  0.320333393436256        1.83822134508605        2.38226557405061     
   6.03686309514058        3.92175063672719        1.41560483822069     
   3.81900302675410        4.27202845558558        7.88728015524205     
   4.07092856390957        1.99421787628788        1.55229129311081     
   1.96620193211851        3.81111322461612        2.27592106351074     
  9.229314064511586E-003  0.366193559222539        7.99445463296279     
  6.587338274813063E-002   5.84272400907044        1.26151574289677     
   6.11029121239521       0.179772015236706        2.07849458726066     
   4.36342724093653        7.48209497196918       6.225665690349409E-002
   4.16655420258706        5.90121475194862        2.33299777085767     
   2.20309025127867        7.69998662834900        1.45808678772351     
   7.53271646385863        4.10249586387867        4.07953911975729     
  0.500985253326443        1.64187410909860        5.71048035859583     
   6.02400690177582        3.55351883880768        6.44287681630787     
   4.46129053093684        3.34147261535022        3.99457566012300     
   3.91273890831690        1.69908933860112        6.66296280906338     
   2.15822599120278        4.04438285473020        5.43544695796848     
  0.377433832366543        7.13635098578752        4.14031891806738     
   7.76892578027895        6.07232406978714        6.45285694464943     
   6.07874790047733       0.298737023451416        5.77671199044345     
   3.89123684020146       0.521097721205596        3.95039693106945     
   4.54027130667962        5.96830900017777        5.48471807604005     
   2.17079890931002        7.34193090053770        6.09264379592927     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.865107489837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.634117707408893       -1.33739834071646      -0.632594657601600     
  7.029567636010943E-002   1.40657571911817        1.16282428388704     
  -1.18910959353833       0.770620353758354      -7.505694941037160E-002
  0.299165319439732      -0.107715158914668       0.878660121355122     
  0.121053492364984      -0.304553066529302       0.714165858051162     
 -9.638673211692206E-003 -0.911738023742217       0.868748817812447     
 -0.119108437983481       0.543029443370119      -0.320299626926268     
  0.368821786625305      -4.599739348733432E-002 -0.116118388875335     
 -0.125301461974414      -0.589676132163480       -1.13652636951992     
 -0.422122481628975        2.47876567919105       0.441935031603011     
  0.620228172957638      -0.949195381987715       4.864754959289549E-003
 -0.281438701574709       0.127414466556768       0.670322045029971     
  0.824694517398202      -0.211670605710987       0.380784934270236     
 -0.837196542560349      -9.809337510101487E-002 -0.553589799889087     
 -0.797877111867689       -1.27964404908636       -1.53595091952188     
  0.590046849888358       2.793246965852993E-002 -0.200936933740177     
 -2.157246438069424E-002  -1.63828172729895      -0.372120193621115     
 -0.910503570280374      -0.239286994232255      -0.286289973660348     
  0.825261326820042      -7.449664991574548E-002  0.503505206590915     
  0.111259427328194      -0.224510961153303      -0.112132936841353     
 -0.684228793051235       -1.36496197649351      -0.192794330565856     
   1.59614011876477        1.50578898122846      -3.074870805005749E-002
 -0.309384851700336       7.866577515828006E-002   1.05142699819732     
  0.377519743853759       0.293208873602399        1.54714131655348     
  7.697055759062904E-002  4.681716419105660E-002  0.701394253223185     
  0.319576039287213      -0.386954335554663       -2.30922158839290     
  0.269674766570725      -0.474757406682057       0.280682772542692     
 -0.950184861827101       0.234520202723670       0.201544646250742     
 -0.112814150904906       0.365118249355432      -0.496026980800446     
  0.299595406363188       0.854192685616318      -7.040752118526401E-002
  0.338499551503606       0.552388457865058      -0.166981245969087     
 -0.585656381764023        1.04233257676950       0.680993532001870     
 -0.414415684321552       0.564860045107781      -0.324473635100376     
  0.501595759789834       0.204394003999536       0.561680101900746     
 -0.601607383728040       0.264599627230318      -0.634566575191274     
  5.200288047272361E-002  3.013987106667828E-002  -1.22543081853047     
 -9.519406746680222E-002 -0.199003094236199      -4.280761729099315E-002
  0.157283740110341       -1.10746802944662      -0.361417131298282     
 -0.592998153082693      -0.403652372712912       0.178697387546213     
  0.587952179820225       0.541239626155880       0.391314543258601     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6186952459718        21.7811142749457       -2.20323191554746     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2003345628003        6.58823548004549       0.420118488573404     
**************************************************
     Configuration num.   1022
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.831902165733573E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11430658160761       0.227061956946745       5.546641054771563E-002
  5.226123161135894E-002   7.94387963013813      -0.173184880253064     
 -3.730063702692671E-002 -4.264170964049303E-002   7.93565481457650     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13528528013803        1.82884718061906        7.78586219211380     
   2.17711824898979        1.73131092189224        7.67927720647948     
   6.22467918383601        5.66359869163791        7.68173349925519     
   6.62236491722374        2.26738075647118        3.81426152229159     
   2.02054042722822        5.64825599830457        7.72352505580815     
   2.58092890772150        2.16155909160394        3.61058618768323     
   6.45142982687051        6.31313674545461        3.70981032703004     
   2.58973398868847        5.89806510219479        3.58587046984919     
  0.126624400914369        3.81808227960957        1.77405338042653     
   4.30183952601677        4.07580422959855        1.73209632040382     
  0.306701572824318        7.76168219564256        1.68996737926054     
   4.16988420839771        7.97584327658265        1.52521291611794     
  0.335462735537961        3.87307769761132        5.58328723772394     
   4.21435927315217        4.02136155544933        5.72223102593226     
  0.329306698536102        7.77310316207650        5.64237404780106     
   4.32101113955027        7.84572320759148        5.59423117928702     
  0.469988558802127        3.49351045328251        7.61729177502375     
  0.290491066132705        1.83988594496442        2.25782425437066     
   6.14606115934484        3.87860051623377        1.35025558998957     
   3.91510515264215        4.48682278986920        7.77551551427801     
   4.02972219121361        1.99488773057222        1.40245023074910     
   2.31202354695209        4.07837201958800        1.94259082758502     
   7.97619220571201       0.463938614437507        7.82991756392600     
   8.13304511299468        5.94271708633853        1.48441064885899     
   6.58914566004190       0.260105333646105        2.42826368173287     
   4.81545285521655        7.76223423404777        7.54644692677876     
   4.45514398005673        6.12946527367853        2.14891831372026     
   2.13283723470776        7.64474033618459        1.03056168201086     
   7.96992232304399        4.30431724038477        3.73784047284503     
  0.524080324680567        2.08647022078060        5.26721228991132     
   6.16336941386393        3.75662429792035        6.09794761042846     
   4.74209647927140        3.89995817261150        3.60962521490377     
   3.90315818161258        1.89804293859416        5.86251872025095     
   2.40525577507474        4.03688039500696        5.09826011885172     
  0.718234284650936        7.40189964961436        3.61482622985904     
  0.177446493944406        5.72509411392805        6.03099229842171     
   6.50885121581270       0.198011349244723        5.22870647567970     
   3.78718195706140       0.287428179282209        3.54353315849316     
   4.69840765543535        6.06439809825199        5.44082376849662     
   2.22387239196428        7.54403171790250        5.92641195462793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.998936951211     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.151384825539966       0.612096850732734      -0.213027450032423     
 -0.843242038359955      -0.189573627724127      -0.500471797141418     
  0.421714993233062       0.481310418299445      -0.421645967494122     
 -0.521577355606945      -0.720162085533677       0.521137480795401     
  -1.36740608102858       0.638367781054458      -0.542194434241697     
  -1.66236334738642      -0.142481811290297       0.422668878490512     
  0.536629604309608      -0.963646903937756      -0.789035005775619     
 -0.984194132141788        1.13372755081010       0.522746421354984     
  0.924804490852447      -0.493626952834925      -0.672347838663258     
 -0.241322204002747      -0.352297229055113      -0.315199619743826     
 -0.176700430548915       0.680033742455900       2.432818761392889E-002
   1.14471141259301      -0.352138061317297       0.111988664248232     
 -0.404251733230134       0.164522649912707       0.765069940392851     
   1.64773715729659      -0.853894484188557      -0.437985878987050     
  0.150312440829802      -1.049227813437188E-002  -1.31060458908010     
 -0.505880514086705        2.05834115597550       2.434310609523507E-003
  0.488444205207670      -7.307378224753054E-002  0.322632531443357     
   1.10385902276471        1.20183772124600       -1.08323244962581     
  0.751727694125978      -0.348950878182016      -0.318662255123814     
  0.885754626717654      -0.802748083690170      -0.797035602761505     
 -6.409542104966166E-002 -0.774842126988078      -0.317991137072994     
  0.446344143829390       0.282106535642165       0.356169195043315     
  6.355617750978884E-002  1.013627830524843E-002 -0.395717251902204     
 -0.225759983304310       0.225576426985674      -0.490163055457156     
  -1.21380645100214      -8.981811257853559E-002  -1.03128604783519     
 -2.250261013878447E-002 -0.155349840083252       0.671692252659562     
  0.403130789909611       0.136490224618846       -1.13792032847459     
  0.483658431038602       0.413510894631906       0.637029695679737     
 -0.306596692483324       0.878389411596825       0.236796543687709     
  0.229032525651543       -1.78640215707139       0.189883217798700     
 -0.468338107924127      -9.510058150544506E-002  0.278477572036578     
 -0.662930271369996      -0.607736724263992       0.628094434862190     
  0.326226690783719      -0.303480201261775       0.662278129684418     
  1.758744371223252E-002   1.04297932834118       0.984911490348724     
  0.333853865939589      -0.385303517983893       0.147008003711778     
 -0.855194492784185      -0.166645543022641       0.148887525381383     
 -0.392009886037544        1.00685580557211        1.59553300744700     
  0.419952644332206      -0.571918210034958        1.47006971342574     
 -0.395474743695959      -0.979469059297614      -0.402553052696943     
  0.386430415373298       0.243091843603255       0.510829243010689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.610176803135143        36.2420595998583      -0.737906111718610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.3667343341864        25.8760277710127       -5.64768516919449     
**************************************************
     Configuration num.   1023
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869444851177577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11260766107134       0.220115781349698       6.046546420760493E-002
  5.223421993879754E-002   7.94370338746001      -0.167639990746792     
 -3.732833268495576E-002 -4.267337103563768E-002   7.94154702445501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14733058333745        1.84065314710667        7.81280464816329     
   2.16417661685121        1.71162144926307        7.68819306726764     
   6.23128337826824        5.64211094596150        7.67833897390892     
   6.61740098068240        2.26269658771287        3.82437306102469     
   1.99821625855729        5.64958176277742        7.72786353066411     
   2.58552401167729        2.16989006505097        3.61855190144361     
   6.44860972414959        6.31074870826063        3.71730485430233     
   2.59443284131468        5.89150846172335        3.59299690772896     
  0.119508868922739        3.81778231801215        1.77718127649749     
   4.28976306607666        4.08181915976978        1.75069610504483     
  0.295435999526554        7.76404185921456        1.70450902290133     
   4.14888166867894        7.98157050919891        1.55022252725897     
  0.355817927423306        3.87450696933062        5.57351821892993     
   4.22185516790077        4.00585235164326        5.72584805562684     
  0.342087940196861        7.76586979839984        5.62599195386830     
   4.32181073449588        7.86107119175561        5.58784907028773     
  0.479605537522991        3.47459657112170        7.61498974234633     
  0.305665903908772        1.83042883178960        2.26111375145851     
   6.14413208484232        3.86134407110802        1.34313144974649     
   3.94581807585194        4.50232317265421        7.81963772893714     
   4.09577632200081        1.97668975761397        1.36271276637631     
   2.33430953933198        4.13333087029351        1.97122402661994     
   7.95319885355694       0.438159490774994        7.88017872076717     
  5.745999659605556E-002   5.71186309879011        1.38067817372554     
   6.62574322027784       0.270108414293139        2.46073746553122     
   4.81285796256079        7.75758613505032        7.57309905760000     
   4.45460092618880        6.13354743374159        2.17847795161218     
   2.10137625848059        7.69248442284859       0.968065409048196     
   7.95758659743838        4.28399289971251        3.78230423127086     
  0.529459076386889        2.07396066321569        5.26411806360664     
   6.17922224712959        3.79857076254941        6.11963221648210     
   4.72699928520726        3.89019519936031        3.65584610309129     
   3.92581182272764        1.89219988541113        5.83334081878143     
   2.37974496989567        4.00302047738378        5.08344320885502     
  0.718598425729220        7.41438038250444        3.59242364744887     
  0.192162436042643        5.76198289106685        6.01504631844503     
   6.49023421114765       0.187562704883411        5.21726494475769     
   3.77075361913944       0.256846650467230        3.53936237264040     
   4.66630601509643        6.05548372763441        5.42856218490642     
   2.23040470251084        7.52073312993622        5.90827773291287     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.741988865535     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.548208850966111E-002  0.359002997875144      -0.349595528247073     
 -0.629545941700320      -0.134905585728438      -0.626566427841657     
  0.172297545610418       0.800864859566616      -0.413127151785428     
 -0.572459709524231      -0.657084734446214       0.607404880745454     
 -0.813214673721423       0.537260373695786      -0.564081467900648     
  -1.54508719158866      -0.346436295326242       0.330355745385169     
  0.327806638776011       -1.09356604520406      -0.630306635094661     
 -0.877163080114663        1.21328993286971       0.831550016693870     
  0.972442578194805      -0.545763503810146      -0.586954782515399     
  0.274050334578432      -0.366555500713738      -0.340495717026015     
  0.316156540996382       0.752494766955256      -0.293725538517200     
   1.37806283685864      -0.654032532847176      -0.581096051894000     
 -0.535720126753053       0.154941017749514        1.04628765849800     
   1.33641242231369      -0.581492727894315      -0.323309842259451     
 -7.142708555494987E-002  0.164998685348942       -1.03187008322577     
 -0.344458850040322        1.53627633945946       0.206130514325313     
  0.510043595909569       4.319319292218099E-002  0.267552088082483     
   1.09612851981312        1.14510600185676       -1.07109980836108     
  0.796664815694891      -0.196909507576356      -4.575848291543807E-004
  0.457632707679183      -0.670678358755603      -0.997687182111251     
 -0.499239212114945      -0.501248566101916       4.567257890584486E-002
  0.150991452317310      -0.163099510668103       0.207234159656108     
  4.002048238503886E-002  3.390159834107220E-002 -0.446269720596072     
 -0.360500988345720       0.537781398222005      -0.145705051404901     
  -1.74406215754794      -0.193382040668570      -0.992412597282687     
 -4.123929999528336E-002 -0.170900108665519       0.563854609191042     
  0.472628866055589       0.164490168900682       -1.17323894575045     
  0.794513528275820       0.225974911267255       0.924242637915404     
 -0.316788216888465       0.979298023593648      -0.345593184878002     
  0.166298373694217       -1.76108546381768       0.278664388815855     
 -0.410775601535199      -0.348215548003122       0.174113799468832     
 -0.577072302094552      -0.660121985197695       4.837848986700299E-002
  0.222524619184809      -0.187011186138100       0.745402149514630     
  0.331163179209926        1.18061429412828        1.18908118035259     
  0.408244503921515      -0.468116227577164      -0.177830613151829     
 -0.822766797118979      -0.670375006901880       0.120465119459917     
 -0.211297676241285        1.01625705505352        1.68040965868634     
  0.237505671905702      -0.120016592863697        1.62702719663220     
 -0.335706749279700      -0.765262965877609      -0.354775183617757     
  0.293877457117202       0.424134883163504       0.513167203162483     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.10563443071426        36.7015124123344        4.65439095819249     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9997319490609        28.7954894822944       -6.78440210794038     
**************************************************
     Configuration num.   1024
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869444851177577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11223943688584       0.211578683787809       6.501077258441704E-002
  5.219646449578706E-002   7.94378604001397      -0.159432912473517     
 -3.735657515753938E-002 -4.270565754363399E-002   7.94755556831380     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16000212223863        1.85219276499940        7.83909055652259     
   2.15119561134067        1.69108007933094        7.69710204449519     
   6.24081522689836        5.62024295384250        7.67449041550355     
   6.61312636601891        2.25586441406179        3.83423368385901     
   1.97550789634859        5.65221472030323        7.73330762063898     
   2.58680615527584        2.17763496104051        3.62847407584108     
   6.44748242570815        6.30485896331765        3.72613083937404     
   2.59745106690458        5.88647040963803        3.60340777140167     
  0.114512393450676        3.81344777050034        1.77994831173201     
   4.27754836834567        4.08653544176849        1.76953317376753     
  0.286574977732213        7.77010336240247        1.71944139529384     
   4.13397150039404        7.98355763418821        1.57424640944995     
  0.372431998764378        3.87516148520565        5.56984905590642     
   4.23637113053668        3.98926878241954        5.72841143802131     
  0.354306728161927        7.75851105489463        5.60852010926030     
   4.32019197781017        7.88195177055571        5.58634090104550     
  0.496217379416213        3.45858107696846        7.61974441524497     
  0.336654712698554        1.83577924271350        2.25150582122942     
   6.15743660462332        3.84319492020243        1.33616694632969     
   3.98746586469386        4.50480481899277        7.85864775309608     
   4.15420517364958        1.95039050342354        1.32604316994114     
   2.35882588949483        4.18289209971985        2.00288682364594     
   7.93010718136904       0.414190039130371        7.92328481862288     
  9.038338355955138E-002   5.71630403629217        1.33049599936814     
   6.64008641497926       0.273308614435133        2.47510375496732     
   4.81200372453486        7.74698190540991        7.61312146839049     
   4.46359436203226        6.13306399019840        2.19076183913171     
   2.07915163406907        7.74166514286937       0.919413396903786     
   7.94479363532267        4.28148645769110        3.82232979119499     
  0.536339686727263        2.03154560410498        5.26632374709226     
   6.18880647585297        3.83191762055418        6.14401093935707     
   4.70338223808912        3.86717530938071        3.69862271851427     
   3.95020308940609        1.88608051560376        5.81840571658585     
   2.36374668296537        3.98792458772793        5.08583703413068     
  0.721163538708962        7.42001608328952        3.57105000857532     
  0.198231361123389        5.79176800631462        6.00262557977237     
   6.46965180314582       0.190923029353876        5.22803562084270     
   3.75407421528905       0.225205056603945        3.55631767439169     
   4.63171271954055        6.03651312504589        5.41323035123466     
   2.24173682348372        7.49980058624641        5.90137255005691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.627292620688     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.149908805906206       1.657127970510611E-002 -0.502549604875911     
 -0.454834344016404      -2.650525715470012E-002 -0.769719286262915     
 -7.079208031138266E-002   1.21034945388202      -0.261841706586235     
 -0.508413108197982      -0.676748670607256       0.616366551400483     
 -0.186075193702696       0.476052354235211      -0.594508963367125     
  -1.40284700523254      -0.576009238265951       0.313454825157359     
  9.449682002844530E-002 -0.968579310108759      -0.432908160459651     
 -0.722205994769873        1.39000028058706        1.13118497211765     
   1.00365576290914      -0.383285595602341      -0.559677497174864     
  0.939270180823822      -0.427968333875473      -0.459075546140494     
  0.666855998104149       0.804398410842920      -0.717262327343858     
   1.58697448962883      -0.880258981823071      -0.974889054950555     
 -0.617328045828283      -0.198629312097548        1.27987935784539     
  0.996705258534618      -0.325141764454848      -0.121541787671584     
 -0.201514679656195       0.416011027155076      -0.747793270245174     
 -0.162160889960830       0.768968988354668       0.365993828907827     
  0.489849089948183       0.183005786256858       0.119105761806544     
  0.906511579480234       0.918574400654352      -0.891304969825775     
  0.667802576566866      -5.218317688207911E-002  0.395896105393533     
 -8.535562576037799E-002 -0.522451097021310       -1.15010506363148     
 -0.884536630218159      -0.139019760530208       0.444315327930994     
 -0.214618128279953      -0.569690838137542      -7.388946666140496E-003
  3.078319921520856E-002  5.230924236159268E-002 -0.430767040603756     
 -0.481809331000322       0.664115088994846       0.224637847819184     
  -1.96332611697341      -0.178190856864941      -0.830693304870028     
 -7.020816031793377E-002 -0.207112532179368       0.332026956456049     
  0.479025422323624       0.165559747626744       -1.06070011362840     
  0.981450023087308      -0.116826557697452        1.24968173676987     
 -0.303108255869344       0.878713980097308      -0.768626418978658     
  8.178053117263902E-002  -1.22885988556032       0.324862737751962     
 -0.299779548106927      -0.632331387887807      -5.058056400500063E-002
 -0.410131878259449      -0.694754371998862      -0.496182527631678     
  0.123813627951983      -2.034233781617821E-002  0.759680291311298     
  0.542391269950779        1.14131150585755        1.29998152252520     
  0.392307104528329      -0.534232305728096      -0.352326336104223     
 -0.772140154675701       -1.02722035996580       9.875316051319775E-002
 -8.757463596924311E-002  0.846949979035458        1.49223475590721     
  0.121251646769481       0.252291269180328        1.48958236854277     
 -0.234974429834909      -0.326567569456303      -0.285324861098980     
  0.182096979242556       0.537625528788840       0.505444258216372     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.58866287101569        32.1202692414807        9.52188942439788     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.35593454209368        30.3291819994554       -7.39977660659632     
**************************************************
     Configuration num.   1025
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869444851177577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11131183422673       0.201841925897650       6.748926632799532E-002
  5.215530111986930E-002   7.94451916957916      -0.149592354780612     
 -3.738765496988855E-002 -4.274118766964214E-002   7.95416775196968     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17076748620754        1.86178047044463        7.86354795813291     
   2.13757764884241        1.66987833734408        7.70615305023399     
   6.24984726091522        5.59989232014401        7.66956535612349     
   6.60839982528940        2.24666264686271        3.84585228972616     
   1.95194570905072        5.65473185632624        7.73978634543294     
   2.58537477058763        2.18469793703070        3.63944300752521     
   6.44734530997295        6.29566308518356        3.73552665044725     
   2.59866139677150        5.88489359813983        3.61620933319701     
  0.115330466617992        3.80776850584759        1.77994838726650     
   4.27107601439862        4.09127453613254        1.78732357165500     
  0.280679601427166        7.77937151319691        1.73149594870723     
   4.12547855552383        7.98275043722011        1.59346905049020     
  0.384550465655335        3.87658119735623        5.57382629577716     
   4.25539293485458        3.97162272338724        5.73207028620230     
  0.365265134353297        7.75298847945177        5.59171413637601     
   4.31723831819875        7.90530165119580        5.58610347827352     
  0.517135962673529        3.44629609301468        7.62819283653798     
  0.377947917166350        1.86082132540239        2.23006353085230     
   6.18047088984040        3.82769716886700        1.33303475596133     
   4.02880340493302        4.49919537431341        7.88377443176985     
   4.19965881299420        1.92588283809471        1.29734386493268     
   2.37568204854142        4.22077248054385        2.03471107700236     
   7.90931749433968       0.389210002087707        7.96268884584457     
  0.118552937094300        5.72369006689998        1.28121418762433     
   6.62587856009331       0.269134973831649        2.47196818766429     
   4.80807353732878        7.72999996190689        7.66166335448463     
   4.47752341342336        6.13167467184019        2.18437167127909     
   2.07454105363703        7.79011582361734       0.888667069771884     
   7.92637143991844        4.29590521869341        3.84780956243810     
  0.544014920330366        1.96867834977508        5.27341807151456     
   6.19098952500290        3.85414299040869        6.16927464941375     
   4.67021648355847        3.83279553328297        3.73349424050445     
   3.97862707197546        1.87854750670135        5.81604256597934     
   2.35982926502198        3.99459225307631        5.10311037656192     
  0.721638357144814        7.42154622882432        3.55114902162497     
  0.195864128934594        5.80661262902681        5.99426010201170     
   6.44579208728950       0.206160240901689        5.25671276514171     
   3.73599439443256       0.195232733120168        3.59043685064878     
   4.59643499898242        6.00823589877860        5.39231314215454     
   2.25727460449788        7.48718757854094        5.90385617771586     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.629912163582     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.215820554954169      -0.390491688185086      -0.640285000598268     
 -0.282140936481057       0.169961413384166      -0.927373656009868     
 -0.256887345196863        1.70143858268456       3.169376803270224E-002
 -0.367956931934492      -0.764740438437327       0.506080565681645     
  0.414786860381060       0.486937926955605      -0.637620796579870     
  -1.27098908408999      -0.776840339212213       0.319727279649058     
 -0.126720910875726      -0.644616727925313      -0.292574405560176     
 -0.568850086477805        1.60295343890749        1.34673214954131     
   1.03790081899251      -8.776420311292189E-002 -0.551183806087851     
   1.40711469510484      -0.503912494111258      -0.672869084806441     
  0.721444471400766       0.839305261633979       -1.13345884926408     
   1.75751287391774      -0.968626664497206       -1.00028655253103     
 -0.659547132441946      -0.615500464705365        1.32307795969804     
  0.628064046317784      -7.567770167942699E-002  9.117826228883805E-002
 -0.258202683781627       0.633705674574526      -0.498865978886282     
 -4.657399140470930E-004 -8.011901742519284E-002  0.479810486591965     
  0.402128155568219       0.315431179652589      -6.698537855088621E-002
  0.588106223030661       0.632942109913714      -0.595731447185926     
  0.458083365074700       7.355116173708930E-002  0.745473434543074     
 -0.551886188278714      -0.450428131638243       -1.18756538860142     
  -1.17385191634060       0.195574744359116       0.782857207635648     
 -0.455747124700696      -0.883704465776124      -0.260384798848181     
  4.578223267845978E-002  8.463494013422994E-002 -0.497740883897047     
 -0.628824842865124       0.556939381606490       0.577586688190326     
  -1.73009647322729      -6.640007944059019E-002 -0.614493499469473     
 -6.848850665744409E-002 -0.231455509897381       1.105908806274330E-002
  0.428550417350552       0.107138369535774      -0.808598318727049     
  0.950255807632688      -0.584835886328058        1.59222204960622     
 -0.224166435402003       0.600219779763259      -0.885510097426508     
  1.551695491067083E-002 -0.480255708132174       0.310340021905797     
 -0.198725072542292      -0.934684746689855      -0.370932553257511     
 -0.161181474289201      -0.702920799442135      -0.893986520010478     
  2.007981365230008E-002  0.202230672076555       0.732720373809638     
  0.644507714265863       0.889837032535078        1.33933876939341     
  0.318344213528031      -0.587905711245553      -0.268435938443322     
 -0.707430641755934       -1.10907853866324       8.000458514459484E-002
  1.492340776730569E-002  0.555648757816251        1.14915059939630     
  9.789146196100602E-002  0.516409999667921        1.05940486500147     
 -7.259459118661722E-002  0.218281041478301      -0.189726820411266     
  2.126562462924997E-002  0.568452730934556       0.502762476881624     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.55033684909121        27.7709132165727        11.9088498160504     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.56026585048563        30.7852304749259       -7.05644589407165     
**************************************************
     Configuration num.   1026
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869444851177577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10976497619131       0.192385336433019       7.051801860356011E-002
  5.210076003712048E-002   7.94516852085555      -0.137000785704914     
 -3.741912946807980E-002 -4.277716899651018E-002   7.96086390444927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18004533235935        1.87138011405788        7.88755737049284     
   2.12341504507202        1.64937093956247        7.71429083620186     
   6.25662545733147        5.58402944110530        7.66738088036436     
   6.60333738772782        2.23752588068072        3.86126726234524     
   1.92775198304829        5.65704448123087        7.74688844476018     
   2.58116905915786        2.18943948912181        3.65209683557957     
   6.44820448083781        6.28604497420779        3.74724913829876     
   2.59862603179095        5.88690161536797        3.63375768198916     
  0.121756765494351        3.80211582016318        1.77814434838845     
   4.27119498678935        4.09629510283165        1.80220610441218     
  0.277445310659099        7.79209433510824        1.74028676064142     
   4.12497547048292        7.98037899257515        1.61158371217254     
  0.393556763916797        3.87529535227772        5.58399327985081     
   4.27622537297302        3.95361713628050        5.73535744026500     
  0.375919791870687        7.75045617516816        5.57605045799386     
   4.31622243995003        7.92890380144071        5.59253660230452     
  0.542673684356071        3.44219052191465        7.63781198450571     
  0.424629057722080        1.90687867536749        2.20318912102299     
   6.20811856483089        3.81494538178811        1.34129129658949     
   4.05961651443612        4.48596577860545        7.89448912636556     
   4.23137387993074        1.90818499609219        1.28172858633178     
   2.38836686895432        4.24536938625011        2.05904953746230     
   7.88954897478736       0.366963357701001        7.99990322621759     
  0.133340737665906        5.73353458655263        1.24407284674879     
   6.58463742661975       0.266155467263480        2.46041094928865     
   4.80041149963853        7.71093808915505        7.71226545653962     
   4.49596511096514        6.12906619100864        2.16357012394629     
   2.08439204916260        7.82791559285182       0.882445788695157     
   7.90732548341977        4.32137025717507        3.85828086206235     
  0.553363400804156        1.89686450667754        5.28702688412959     
   6.19306886001995        3.86068037958737        6.19346299739641     
   4.63843429148674        3.79186690017539        3.75848317788675     
   4.01028136974065        1.87238416089822        5.82480735029493     
   2.36706434073378        4.01607480957283        5.13629616428692     
  0.723368877294749        7.41823381050926        3.53185434132363     
  0.186899151253845        5.80753415889181        5.99189338607634     
   6.42346216636125       0.230564129864112        5.30443118894910     
   3.72125352198244       0.173334593518723        3.63915263794349     
   4.56343629537728        5.98315651992263        5.36775841451044     
   2.27481502658828        7.48462010159565        5.91687714032659     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.705461255078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.298387565143424      -0.788655873247481      -0.748891075862120     
 -7.625275387731273E-002  0.410507539841508       -1.08845335800415     
 -0.413662891260922        2.14192243716828       0.356267108867756     
 -0.267652128725069      -0.872847917830244       0.369241670227289     
  0.951188501839157       0.519856182896404      -0.691824898555200     
  -1.12428439310453      -0.894647988254154       0.343027124446567     
 -0.332013080985500      -0.237635170446275      -0.219376401575375     
 -0.407113635352210        1.73620983268621        1.41616233585992     
   1.07954235915904       0.368909236699108      -0.569439600487054     
   1.61168515717400      -0.588394602009872      -0.912202419484943     
  0.436862610181289       0.806850235534821       -1.39766463231198     
   1.88369015236385      -0.935830675919466      -0.809252703326750     
 -0.688389236362873      -0.820991307200356        1.18577033880356     
  0.289117853411533       0.179084027889157       0.328591990182686     
 -0.303417460901264       0.717913065105865      -0.232523482256351     
  0.113055759563068      -0.800849899254163       0.539527532568808     
  0.246952648553474       0.394516171698483      -0.154899304076814     
  0.278447845347627       0.254054974946805      -0.291249276290101     
  0.244097586263331       0.186663089347279       0.936246362064705     
 -0.806423343513594      -0.428619756098169       -1.12608419498398     
  -1.36877937777140       0.431644636602476       0.997983777027406     
 -0.585178776361473       -1.04940873493319      -0.421655179263413     
  0.127780297455740       0.128589360207551      -0.555102125867423     
 -0.758620120973504       0.259874560546107       0.850419124676070     
  -1.10574558971008       7.359608340420620E-002 -0.397417468081052     
 -2.856899769907363E-002 -0.235529331747506      -0.287914474099892     
  0.323214744388908       3.989630594131989E-002 -0.451089945412559     
  0.767848540986042       -1.01675179418487        1.87100633770595     
 -7.638175807103978E-002  0.225476908001864      -0.795479689275538     
 -2.335478179321517E-003  0.162982844900061       0.234372624382841     
 -0.124626176143598       -1.15532243753790      -0.688836569868415     
  7.295069296654702E-002 -0.668492044872382       -1.11112742014958     
 -9.825838642902493E-002  0.434218542188046       0.692441122362783     
  0.631992492322835       0.520457785776463        1.26301665544709     
  0.195902630251956      -0.588384057380618      -6.344360700232304E-002
 -0.628455049010856      -0.906058232309147       4.321269086735374E-002
  9.894070307760658E-002  0.239044646870815       0.718928735752701     
  0.136087157326784       0.641581155218798       0.439207605467210     
  0.152162569277823       0.602683963200984      -7.859889382580831E-002
 -0.144329753673836       0.528866637692346       0.507251564292430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.977159250375135        25.7663898019017        11.6215666885722     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.96033353331498        30.0865400320003       -6.09003926561563     
**************************************************
     Configuration num.   1027
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.869444851177577E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09681120390606      -0.212696755468891       9.872795950681801E-002
  4.861651074815011E-002   7.72134164979573       0.299065453554612     
 -3.732519180471529E-002 -4.266978041174976E-002   7.94087880663298     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27508802801339        1.92191426615479        7.51153934304187     
   2.44399386693433        2.13575706602069        7.45383518775680     
   6.50605674529580        6.10275632505432        7.64910145632760     
   6.43742589742376        1.89604011416322        3.73527220214821     
   2.35597731714263        5.90648946401932        7.72207750280096     
   2.48001510981003        1.80880553333695        3.49169742098122     
   6.66893142224515        5.63868188864568        3.64074397516508     
   2.73626527175590        5.51801671731523        3.61718750566259     
  0.706980218902502        3.89922426730310        1.60645836423951     
   4.72067378726190        3.92456090883593        1.61650637483171     
  0.445852505034682       0.115924094549775        1.49146244512721     
   4.51549780958432      -4.779487398685543E-002   1.46669460797889     
  0.448903623790269        3.97813551617423        5.49280888107004     
   4.54773538568544        3.85671160305033        5.63861574268887     
  0.538936448494041       7.417044739322262E-002   5.29698180731203     
   4.50015050260827      -0.126434583702850        5.41403070123585     
  0.328625268814996        3.61634563175919        7.39411856431887     
  0.973934629492778        1.88871648296323        1.75647083978478     
   6.83814905204463        3.71459681958064        2.09651106815613     
   5.27082158751705        4.07461118421653        7.80065897725680     
   4.36060882594160        1.86224146711363       0.964640447185402     
   2.78052606950666        4.04611424518702        1.16588629884684     
  0.855400144058499       0.112793497517419        7.33750557807619     
  0.397570326768187        5.86377653032668        1.33857087030199     
   6.54851483058930       0.171324340788393        1.32395182982762     
   4.38629316075651        7.27215351021870        7.60155668328179     
   4.79673851142970        5.84049216568347        1.93427380049347     
   2.72298828975795        7.33143473895570        1.83590184069593     
  0.891012445409937        3.97286656464479        3.59060032209355     
  0.854937949056360        1.97164673623924        5.25343934084731     
   6.45761946040992        3.52238408468095        5.21842933760587     
   4.48710264692652        3.70766559541841        3.47010533237208     
   4.43580665261294        1.97689542483928        5.77169811243184     
   2.66272897744845        4.05093495664914        5.76885314678098     
  0.426658357806702        7.31592759523169        3.62179510989508     
  0.228911258077932        5.84683967516595        5.66992154523916     
   6.74289354084083       0.168457866183963        5.69385163538727     
   4.79435163581730       0.398726612874012        3.44615046396622     
   4.78887467918385        5.73168514460987        5.42156956238837     
   2.44089888252871        7.25643712948124        5.07993855709083     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.840001245400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.17629408283936       0.664940306402734       0.193264806205311     
 -0.818077957520745      -0.549387081658640      -0.242426536219717     
   1.14011126570943       -1.67985767971692       0.426980810119923     
   1.12144065706748      -0.148085490271394       -1.19801624459983     
 -0.270537332493419       0.283126555193500      -0.711081675802193     
  0.722744438501575      -0.201316916140030       0.275544115312438     
  0.289202211811511      -0.447758369166493      -2.805980593363286E-002
 -0.412320847124927       0.944029090206032      -0.249804046738924     
  -1.47922645962279       0.322859143770308      -0.888073566763289     
  0.760291801672333      -0.838705609189192      -0.385325378332223     
   1.19341943992502       -1.70861028168867       -1.44752181802376     
  0.525096496653588        1.08269155675580      -0.324302622188195     
  0.713841103143990       -1.27295399029418       0.474793058935486     
  0.634000235219545       0.395388540008799      -6.985234204316498E-002
  0.213069516972881       -1.15545577809744      -2.205683940855681E-002
 -0.503718809656147        1.20748110805363      -0.826893677365794     
  6.264297571980244E-002 -0.250015916009606       0.272429835929982     
 -6.878539068404090E-002  0.765204092680391      -0.210760145907673     
  -1.02865175187183      -0.699631898486420      -6.246872738828223E-002
 -0.341543860843745       0.135680845728306       -1.14615570565577     
  0.151357966063448       0.573236561941834       0.763841656684412     
  -1.37115305228873       4.573544080831121E-002  0.448707567462895     
  1.784928202547403E-002  0.555246148203779       0.135010704468556     
 -0.109700940427071       0.601212954231734       2.201737326969258E-002
 -0.522944560751401       4.564344130694103E-002 -0.605192406276181     
  5.575247585279839E-002  0.340753875113424      -0.387670948533271     
  0.881430135300891      -0.983128681493577       0.624011156834997     
 -0.691332861877008       0.513481131720555       0.573709156086668     
  0.570056928733571       0.525066978210303       0.438741939524955     
  0.273551992110722       0.124096898442829      -0.383689456279037     
  0.729956329078580       0.867703666568359        1.02236797807186     
  -1.04953741840073      -0.923173922302805      -0.121200704670886     
 -0.607098602207694       -1.88350651484224       0.333328748657462     
 -0.251956399121142       0.168263305099399       0.612484609407358     
 -0.807259374733472        1.03197492417328      -0.136296692260383     
 -0.678279795644085      -0.125299448657350       0.877033022471596     
 -0.557878767750043       0.232462431044761      -4.536852066440748E-002
 -0.936696753032487      -0.643157393868000       0.936346635957974     
  0.705907837527743       0.410594279761188      -0.612396252536293     
  0.596150191364449        1.72674243827370        1.62460723187483     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2715802830318        79.5207503295024        41.2639484021426     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.5808048370349       -19.8254460311935        9.32934335117207     
**************************************************
     Configuration num.   1028
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904184922644141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09034018827174      -0.197250056556023       9.034662425230394E-002
  4.861887016590439E-002   7.73195005510336       0.313287085092622     
 -3.735109620176973E-002 -4.269939405552912E-002   7.94638992841477     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26357822052892        1.93590137424384        7.51141511389903     
   2.45044125125792        2.13079677617412        7.46207304585632     
   6.50379928739432        6.13148170378870        7.66374481608261     
   6.40635346087058        1.88781885809589        3.73454964627058     
   2.35565210456367        5.92625689346741        7.73329849597353     
   2.48767030609953        1.81000620615317        3.49445545030063     
   6.67045071271633        5.67122033581950        3.64909556335715     
   2.72739728562508        5.53879063307648        3.61858244548172     
  0.710414346555066        3.90485390017701        1.61427834128607     
   4.71146327991856        3.93616203950375        1.61815340943519     
  0.467973460423151       0.125572031326995        1.45874987578702     
   4.50837723188463      -3.972043551221286E-002   1.48161501369991     
  0.439008529610627        3.98425399585926        5.49961563277123     
   4.54809400921549        3.87969493523173        5.65149657558723     
  0.541469683168595       7.970658531855243E-002   5.27809988449802     
   4.47130734201848      -0.122132701365692        5.42317640315469     
  0.341500489436041        3.63764519932030        7.37575664531500     
  0.956328097354463        1.89682583718073        1.74881996587083     
   6.80960048524356        3.75472557238241        2.04824089143235     
   5.28340656880422        4.06951272550179        7.77703653887970     
   4.36272191860422        1.88130518295790       0.944301021953708     
   2.77877308695957        4.09291983076946        1.18119692510184     
  0.859396985703222       0.100341568408490        7.34543851561603     
  0.487828630666503        5.89794073733414        1.39309229788186     
   6.55476730597561       0.154095290800203        1.28477690661879     
   4.36888251049118        7.32645457721439        7.69299056049529     
   4.81957229771018        5.90869961707892        1.91422774205217     
   2.67876428399530        7.34829385499593        1.86778238840931     
  0.894120827314516        3.95106498242628        3.60240205563986     
  0.851052479681509        1.90981262573456        5.24513261408045     
   6.45014227809374        3.48788096061692        5.18649429724051     
   4.46246830351087        3.70499634008184        3.45810457283356     
   4.42493648819600        1.97750910091483        5.80157364202268     
   2.67013867734372        4.08000264816475        5.80723379172896     
  0.451768186807192        7.31406394948274        3.67417081834146     
  0.271877639630796        5.87214075686803        5.69300378870808     
   6.73070685311348       0.182886564902727        5.66521263470932     
   4.76667969308537       0.447480900264228        3.43326303198411     
   4.76986775842841        5.71459090521095        5.43405087730540     
   2.45603610146048        7.28266014922071        5.08465501697834     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.641844046091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12276249329672       0.670197628223131       0.108959207012315     
 -0.684666814274533      -0.290981387758338      -0.300326436687535     
  0.861216455498616       -1.74016950506289       0.416254293505488     
   1.48133912974072       0.160975950216126       -1.47782782804769     
 -7.856318139653512E-002  6.762067133800188E-003 -0.799067440532694     
  0.644996121314271      -9.082782684998499E-002  0.177617729515907     
  0.245713186366355      -0.697036477341727      -0.111531416605730     
 -0.510460602742144       0.692244512053256      -0.145024001345139     
  -1.37144093799390       0.393133212163100      -0.920743172903995     
   1.08017396000890      -0.640302035532280      -0.740857526979208     
   1.05711272604216       -1.80134647156416      -0.732041954734620     
  0.174336216392887        1.71356826309947      -0.830166024500789     
  0.890767166698753       -1.34144417654137       0.363231510447766     
  0.580364939253546      -0.355256805132914       6.795554113695966E-003
  0.222354501636981       -1.84278555635996       0.239999303104005     
 -0.489955816945192        1.12476226868769      -0.610624997931948     
 -4.434598305937317E-002 -0.272742534705440       0.257777564841983     
  1.750871681606734E-002  0.989417327711453      -0.232621368518777     
  -1.30627515006134      -0.529452534480229       0.256573067853625     
 -0.433995386669693       0.395706989650367      -0.787047962003446     
  3.891798513606595E-002  9.967898231691086E-002   1.03333304162620     
 -0.871669566515375      -0.178240926685018       0.363261579524873     
 -0.124553924122283       0.711069379426677      -0.487449997922881     
 -0.545790628422462       5.771347511361608E-002 -1.559845988804223E-002
 -0.376565521029950       9.678891159877673E-002 -0.287276705480016     
  0.196707551393167       0.142657650702227       0.116926140738778     
  0.751574896353605       -1.54162347658276       0.963284978212977     
 -1.201653530344989E-002  0.792050521183601       0.641530482109042     
  0.483158437165705       0.603913006377467       0.711881010034169     
  0.387352639267027       0.651755809492169      -0.328173461013907     
  0.979683441421667        1.33636918660891        1.26965215501313     
  -1.05316537948583      -0.801825400315534      -5.932899255503585E-003
 -0.651257569989826       -1.15504435339731       0.197173179997484     
 -0.641231747068446       2.024929094737109E-002  0.484474387275738     
  -1.00281635196772        1.19733461669565      -0.436570329315295     
 -0.853150376014082       5.298363826819711E-003  0.899312291146799     
 -0.551020277776153       2.488336304238899E-002  2.821307304502602E-002
  -1.16408874424842      -0.990925701063446      -0.280438622060983     
  0.926188486027753       0.680535678310498      -0.667666975356995     
  0.606221759865144        1.69925393232752        1.67952458516065     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.8049180882702        86.2341266153149        34.8163673114718     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.1351660871828       -20.9584828021089        5.85135947685841     
**************************************************
     Configuration num.   1029
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904184922644141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08440411462520      -0.180844686436821       8.384350662558473E-002
  4.864496718964646E-002   7.74542524090993       0.326400770958791     
 -3.738158646699098E-002 -4.273425021724761E-002   7.95287668679920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25534415920443        1.95294056052175        7.51208762323542     
   2.45604282298305        2.12618559578068        7.47198048590804     
   6.50370205405158        6.16122955436134        7.68095826963755     
   6.37969641970292        1.88072120813778        3.73374242246597     
   2.35609832394429        5.94748906337162        7.74469332259895     
   2.49600075266948        1.81278204548245        3.49894099806511     
   6.67405666711283        5.70588032940911        3.65863433987142     
   2.71835369396087        5.56270269625665        3.62007199640926     
  0.706372230058182        3.91172164436317        1.61906367515655     
   4.70646567982423        3.94879179361948        1.61501228658376     
  0.492575821736640       0.127847684757302        1.42306250733375     
   4.50191604818956      -2.347696188119153E-002   1.49462283684472     
  0.432276788745683        3.98656011727471        5.50604994580176     
   4.55197949162228        3.89971316090400        5.66309079808740     
  0.543471389185640       7.752717694375962E-002   5.26196569918682     
   4.44117435397078      -0.112118008239242        5.43221051724181     
  0.358559629983575        3.65342588574223        7.37217756485753     
  0.940439483817170        1.92151981458380        1.73755600291260     
   6.76937139714812        3.78586981467056        2.00096657952113     
   5.29087165739858        4.07410946933397        7.74226745873803     
   4.36480667322118        1.90522761854082       0.944732323313165     
   2.75857479396211        4.13855747545724        1.19908172486338     
  0.862749274192854       9.782045647942678E-002   7.35062988985458     
  0.571326437901501        5.93234514944693        1.44701830806982     
   6.56162242096359       0.139426979535704        1.23984571371209     
   4.35327357497233        7.38508342047521        7.77893532611779     
   4.85413557831888        5.95649181021763        1.90516415871361     
   2.63804786161729        7.37849650220830        1.90858086957224     
  0.906795618655387        3.93654630409685        3.61668689336474     
  0.852316423856041        1.85892306753915        5.23273972946286     
   6.45735378126419        3.47413401635830        5.17523690257537     
   4.42077198304139        3.69366938115475        3.45308304274168     
   4.40471044937184        1.96166768546167        5.83328929928632     
   2.67230879933929        4.11255057587937        5.85237269111537     
  0.460104707421230        7.33182675992481        3.71106902424541     
  0.305376150931881        5.90056122016649        5.72575935990295     
   6.70746355134098       0.202005964062636        5.64307359530204     
   4.72316865109246       0.480962466563658        3.42894841827655     
   4.76428696974352        5.71244701912062        5.43994606850380     
   2.47987415592580        7.33436054634649        5.11219606788056     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.747458416758     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.10751568080851       0.589002556095481       4.404990182491490E-002
 -0.622804528170321      -0.113591563844500      -0.336844354607958     
  0.648887215029861       -1.71743524701879       0.296837635694608     
   1.62773475893562       0.324006872513235       -1.55429246701833     
  5.602067791257938E-002 -0.145100144575483      -0.878277050351206     
  0.522539802750702      -2.076374513726093E-003  4.591533169724036E-002
  0.191374797907378      -0.807611226557112      -0.142361817103238     
 -0.546818497638138       0.603805429168605       3.690431507162748E-003
  -1.33441272706440       0.505880329143446      -0.850309445306744     
   1.05664246440683      -0.511785254958374      -0.923230460330890     
  0.948136022175185       -1.41669445755532      -0.130692849798331     
 -6.320352179388487E-002   1.88410189720627       -1.20570493665656     
   1.04204436957696       -1.21440685738398       0.384587533955562     
  0.384721711478493      -0.978847595847471       5.682348035971888E-002
  0.188018844752272       -2.25866934953205       0.517383695102343     
 -0.360420287582044       0.830846692732383      -0.401891629985338     
 -0.178453208334449      -0.303581973429430       0.229385335829905     
  8.207549075198899E-003  0.712300962591137      -0.272670780178342     
  -1.05113700949348      -0.392341211733849       0.528411137204806     
 -0.562885112908026       0.573982897268622      -0.368488896327959     
 -2.877029965214697E-002 -0.117704286578867        1.15048105613410     
 -0.424221772863918      -0.343266561688940       0.324420010914725     
 -0.208208154336283       0.770433925901047      -0.705647325859633     
 -0.998095137521485      -0.497247144467657      -7.372629145172525E-002
 -0.258563626211254       0.214818683988638       3.426861050377390E-002
  0.235352262533260      -7.278580630032293E-003  0.163998681986417     
  0.523238116815993       -1.72602331189985        1.20399759391799     
  0.632953149821707       0.940645571375287       0.603928974085046     
  0.329227930095486       0.715188850647675       0.730385921205837     
  0.416530627560653        1.32380877742325      -0.246943354644402     
  0.950759560511888        1.49581641313830        1.27121959373247     
 -0.897186522747996      -0.673681124093775       4.386747134063359E-002
 -0.573821763151519      -0.269764927881007       6.895840161794231E-002
 -0.700534052273909      -8.684574369698800E-002  0.330914633225817     
  -1.08230470579163        1.19915221206301      -0.669568774393247     
 -0.941997245567491      -0.129837942917739       0.820275735135661     
 -0.531273644389544      -0.153270001087658       9.537505390288629E-002
  -1.03373705397342       -1.12599164471242      -0.952212860199999     
   1.04892164932948       0.948104744433362      -0.742001330793365     
  0.483212371338027        1.35541463335821        1.51435632129447     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.6617404720908        87.4235830615249        27.8112201149382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9804832664736       -21.8099380568060        4.57866818577477     
**************************************************
     Configuration num.   1030
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904184922644141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07960765110075      -0.162612509109884       7.976090957474516E-002
  4.867624141945669E-002   7.76065339834955       0.340838396668644     
 -3.742061013165367E-002 -4.277886167458772E-002   7.96117891316925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25081658114842        1.97362170673520        7.51730853096168     
   2.46023006991980        2.12102455590035        7.48460477861440     
   6.50585436606972        6.19151309826751        7.70345087723988     
   6.35790302774358        1.87701797495526        3.73365874069663     
   2.35640465693830        5.97033991382521        7.75814979250721     
   2.50542282767015        1.81743559101338        3.50507832870650     
   6.67935542793028        5.74245815263009        3.67202296772566     
   2.70976134317344        5.58934521492349        3.62264860742143     
  0.695595865952805        3.92194792762522        1.62057849290128     
   4.70754082965816        3.96448061260106        1.61066464935444     
  0.522017095438325       0.124221078708492        1.38960311051460     
   4.49545109916239      -8.403418361276721E-004   1.50453614714752     
  0.426845138169863        3.98527121261445        5.51345522320818     
   4.56088414841283        3.91649512287463        5.67779679561735     
  0.545710089051416       6.463749837231050E-002   5.25319808362863     
   4.41156723323057      -9.624474229376066E-002   5.44213714005484     
  0.375097394131305        3.67061916756415        7.38607167355299     
  0.923016735364710        1.96013686461320        1.72661156159161     
   6.72327254301108        3.81367067246903        1.96266874882789     
   5.28891460294234        4.09139292226032        7.70670248055317     
   4.36911989472236        1.93214567341745       0.965490175267488     
   2.72788313471728        4.18010114406070        1.22568524335148     
  0.865519880508949       0.104302912104745        7.34955062633390     
  0.637630224359188        5.95547985727307        1.50251095074511     
   6.57493625235699       0.135055937639343        1.19424226034929     
   4.34420914113792        7.44097048755950        7.85088882391867     
   4.89841362416565        5.98081605635844        1.91195065208650     
   2.60547277910784        7.42127707896049        1.96261881146197     
  0.928985123150305        3.93157803444356        3.63247835637405     
  0.861379184788666        1.83315080545938        5.21823392984109     
   6.47927097030870        3.48385083895712        5.18498846709231     
   4.36950973640782        3.67329523521667        3.45403409024329     
   4.37510257845861        1.94016008975131        5.86496529643557     
   2.67173666982466        4.14274509353168        5.90444364261868     
  0.451452401828061        7.37058221246950        3.73024618440154     
  0.327852163390685        5.93059307913348        5.77025892081465     
   6.67372780820244       0.223614317505522        5.62633363541263     
   4.66923052151982       0.499560354889968        3.42914161531537     
   4.77315695766836        5.72883224684650        5.43752248761858     
   2.51158619343709        7.40710338047414        5.16454609029875     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.094459256296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.14239854673896       0.473813408854062       5.560734353686224E-002
 -0.666193563929740       7.359069732894567E-002 -0.303638102840943     
  0.496830456739908       -1.65384266891186       0.194582934663620     
   1.59958515846622       0.437686803866169       -1.46900065689959     
  0.141679241173656      -0.301505516563072      -0.857275561533392     
  0.286803540473544       0.129887678460421      -0.136588712130973     
  0.164011717563506      -0.800988867113946      -0.194445793317498     
 -0.538387757355703       0.564710187232977       0.123400542254408     
  -1.26914292649066       0.580610097594763      -0.705780366601940     
  0.732604364197698      -0.404232158146737      -0.894304032141389     
  0.723444556768335      -0.793880697449641       0.364219745928042     
 -4.183763851804898E-002   1.55508394977375       -1.26478180368442     
   1.23699074494457       -1.05207062545960       0.520843026201074     
  6.421544140213659E-002  -1.13464233152880       8.148893925659902E-003
  0.180091795623623       -1.95334979640844       0.673355149258667     
 -2.451582518534420E-002  0.513173687406749      -0.199579925149162     
 -0.317923395510833      -0.342833041435605       0.126611275771482     
 -2.650085997636737E-002  0.160106741352878      -0.343775767451884     
 -0.641699734725930      -0.358827666720377       0.739488384025592     
 -0.649217172443455       0.616324115235304       4.684365762626151E-002
 -5.108995528900295E-002 -0.164562419068754        1.08501913998116     
  8.980761216003755E-002 -0.418848905777520       0.244959420052521     
 -0.221264139230591       0.710619526370904      -0.698598696659818     
  -1.33510013514732      -0.884737749512639      -0.197641066040392     
 -7.859147588095186E-002  0.341273749916368       0.281969199423901     
  0.158891817738178      -0.179950918316901      -0.317441634880254     
  0.199679013058262       -1.42039784230016        1.27301257686017     
  0.961791195052428       0.980252437778297       0.411907930645512     
  0.127779133261138       0.866154274302583       0.624171243368272     
  0.280880333077125        1.59825227587685      -9.678106162758071E-002
  0.711897381219113        1.31687267837613        1.01975957490809     
 -0.616175855126219      -0.517058024704418       6.145986774357081E-002
 -0.358963794105372       0.361677254298523      -9.011873830712608E-002
 -0.562010984109069      -0.118150039365222       0.169844660603189     
  -1.03588780531140        1.03428593006149      -0.614091017221573     
 -0.927696244015412      -0.383095872902903       0.641539521711721     
 -0.448811787495744      -0.257118463859496       0.166065274675138     
 -0.577522032154584       -1.07374218412915      -0.930161797702070     
  0.982680845310204        1.13356521584497      -0.726517380802834     
  0.125344987068483       0.759764281723411        1.20177138959494     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.94467905439539        78.5127035145029        19.8124446750764     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1780274793194       -22.2654596792091        3.81551187452569     
**************************************************
     Configuration num.   1031
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904184922644141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03882255324176      -0.348250425878154      -0.156024520545341     
  5.270027939199830E-002   8.06790712030979      -9.510469760575990E-002
 -3.785551850567703E-002 -4.327604451214128E-002   8.05370501998886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29725826546651        1.91086948174666        7.28875443574405     
   2.35351998729951        2.16415341310105        7.26012651354021     
   6.19854969729446        6.14232877212128        7.17369660414323     
   6.32260041033805        1.69838492578860        3.27090275539244     
   1.95558977474606        6.05097311415967        7.44919334287612     
   2.53917534401613        1.97694439469875        3.32871013093581     
   6.38788290302611        5.70665304153219        3.13894943358458     
   2.53105256051659        5.87437323872676        3.31499482122496     
  0.338094419497762        4.01596641160133        1.44142707488214     
   4.57991174972285        4.00103905116386        1.22440147070026     
  0.340883891397876       0.135041744711796        1.45893730795384     
   4.27009668542416      -4.339562518424809E-002   1.33280029121298     
  0.375825228500295        4.07337448339210        5.37103937757304     
   4.25032617374726        4.00431609156028        5.38497274924176     
  0.500672774070051       0.144444151724930        5.26334771121133     
   4.26429054802699      -8.266906746754431E-002   5.38026572048896     
  0.323533414981608        3.64613087375269        7.45323315863662     
  0.550825195892110        2.01141583541568        1.90304277241697     
   6.37920812865178        3.34139321883737        1.38356033552543     
   4.73729458604152        4.10448664971830        7.30644566791089     
   4.11793567344964        2.14682394077446        1.16514329273878     
   2.18028154552916        4.44971075351329        1.20844398673992     
   1.03491512904801       0.102825369966280        7.67813351463722     
   7.91673713969884        5.77955900374914       0.951704977712942     
   6.58926523584191       3.858182909681124E-002  0.675788661869966     
   3.88552429926290      -0.164225990894485        7.51689257789456     
   4.72902001834153        5.83677397504789        1.58642959009082     
   2.41000224900308        7.60361524120310        1.73501524195970     
  0.284423822948649        4.45505244842511        3.23665403413710     
  0.742351379475798        2.02251328364652        5.04609685313453     
   6.54421055733368        3.27113325770477        5.11840892406627     
   4.12255278661399        3.86602189759951        3.30052346921559     
   4.03265232906031        1.97023448980206        5.43280725149221     
   2.24051246816682        4.48459025233655        5.54623644245568     
   7.89887210197741        7.61317038565404        3.15252175797211     
   8.03813647843998        5.80739316060836        5.50897127364178     
   6.26732770958626      -4.499372135053102E-002   5.73568429938700     
   4.50076850387390       0.281703007619330        3.32988285516637     
   4.50866875901671        5.80533859535462        5.03830503875363     
   2.38602123286208        7.86265929675373        5.03837717612498     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.221861107697     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.200172745518743       0.483695265751414      -0.484085483626116     
 -8.268847817409709E-002 -0.855569049499205       0.549518768898429     
  0.534687304811177      -3.282441264985685E-002 -7.095774854487114E-002
   1.34681833329785       0.643874938772359       0.357053988948723     
  0.256520045020132       0.496531902025400       0.185066307777583     
  0.113345197563210      -0.402753489641034      -0.148764980165680     
   1.38940638505196      -1.040392860243216E-002  0.974867886857981     
 -0.191140451348365      -0.153560954772091      -0.102734023379161     
 -0.772228760716858       0.430169451937569       -1.19940242593241     
  -2.27559146820014      -0.783157377345565       0.566136596711250     
  0.609625431857314       -1.55233156942322       0.208262707269153     
 -2.548547623603334E-002 -3.703231761590773E-003  0.127687647546337     
  -1.16549758118008       6.048743691034393E-002 -0.195629091371953     
  0.961811788120296       -1.21813072878010      -0.909664078853386     
  -2.07007358000099       -1.37005209270162        1.29703312875680     
  0.262001289005788      -0.357357193458250       0.432104528026968     
 -0.119438090523935      -0.437866164258651       0.615632463425411     
  0.450963884604666       0.366609335811586      -0.483392462884948     
   1.80958662672952      -6.912237848546557E-002  0.414505432285990     
 -0.388314163382061      -2.081163392650485E-002 -0.237442589266968     
 -0.632544367358136      -0.821217316372060      -0.548477316526362     
  0.740115906483214      -0.228233476922532       6.887810299038433E-002
  -1.01570752510913        1.35236948506333      -0.121365235369701     
  0.343678294076488       0.158797582722296      -0.521037014909713     
  -1.35751987642740       0.523101125253211       0.599261379476783     
  0.407612916683110      -0.630985154446718      -0.695421639448132     
  5.227681943627868E-002   1.15843419502336      -0.674606479471810     
 -0.776617150361862       0.622718717862426       0.232480087716615     
  0.736168807896535       0.396320518259439        1.16716246238269     
  0.482043460098412       0.724524001129919       0.304277038743442     
 -0.352428799024500       0.216716023583615      -0.215305728650629     
 -0.106138789379667      -0.434950730030687       0.308418342971769     
 -0.332512572200194        1.25705094492913       0.768471221125152     
 -2.790989994880140E-002 -0.663349757240846       1.782210668387226E-002
 -0.559056051020969      -0.127706853061125       -1.32408612517310     
  0.221263812827963      -1.522887480733592E-002  0.236778483432380     
  2.195127722534212E-002  0.689330450485731      -0.236153202940724     
  0.296841571984425      -0.438599874681735      -0.645622358622064     
  0.794956753695403        1.52856670169033      -6.509805774917070E-003
  0.709406262519713      -0.486152206229100      -0.614421671526044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1098553500883       -30.2960808760204       -36.1023159569966     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.0089163395062        9.11239802998766        26.1939745345895     
**************************************************
     Configuration num.   1032
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.904184922644141E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03577797948921      -0.340659786459138      -0.160830122048010     
  5.259051004909179E-002   8.06565221883938      -7.470763737931860E-002
 -3.785238054727525E-002 -4.327245722995172E-002   8.05303742402658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29756998365425        1.91315667352124        7.28447130051294     
   2.36588981288932        2.17136590973755        7.26674138852323     
   6.19960540593814        6.14069256390928        7.19905734145321     
   6.30848770762486        1.71144937671469        3.27733570831993     
   1.93866724143094        6.06423320118683        7.47030231482961     
   2.54140035467254        1.98825679313587        3.32235424893890     
   6.38207563513370        5.71983437499695        3.15590965111743     
   2.52249595094927        5.87082035795206        3.32751464864642     
  0.345048233901136        4.00448827369635        1.44552867542499     
   4.56389989050296        3.99408946376775        1.23153719684924     
  0.370644672897851       0.109040561692384        1.45467758133081     
   4.28051492755432      -6.204800418577321E-002   1.34548662790264     
  0.359114006394548        4.09029015945531        5.39131782795210     
   4.24412055780850        4.00754877308938        5.41421235365384     
  0.504899092516712       0.154450879772124        5.24859524969657     
   4.27205106497319      -7.866402721127061E-002   5.36807063910277     
  0.349441717972552        3.67857263029597        7.49848937939107     
  0.541043971441225        1.99765863241262        1.85176495865789     
   6.32404818970096        3.31403334909716        1.37146877279497     
   4.75820050347317        4.11754114039516        7.32273242031361     
   4.09702117437227        2.10788213953086        1.13603803860556     
   2.20417505615838        4.41952560594338        1.18188916636022     
   1.07085874936492       7.842266839095069E-002   7.62756979101463     
   7.93743418980747        5.75224075569637       0.961676435038510     
   6.56661294025550       4.401789448638883E-002  0.698039554934944     
   3.91367952550638        7.85764980230979        7.44838113712671     
   4.74393047796113        5.82136908639621        1.55414695200619     
   2.41219420495552        7.58539788750523        1.75215265759438     
  0.282191812838900        4.48632905194003        3.23934586416962     
  0.727932675464167        2.01936448093913        5.03146327662185     
   6.57603562091395        3.27860250264743        5.13739761787019     
   4.10353059432901        3.82882703807481        3.27263750011451     
   4.07354018958296        1.92910685892545        5.40192191612415     
   2.18522781415261        4.41264644532508        5.59653468776803     
   7.89069648925296        7.61723679040578        3.09965533849595     
   7.95898150750879        5.77418689409309        5.50508051320871     
   6.26145609128483      -4.726096108609274E-002   5.70730085726072     
   4.45071928748818       0.342364586538149        3.30817198284945     
   4.45930469595181        5.84404237682457        5.06969437429685     
   2.45150583613565        7.87814092943723        5.09859336809730     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.960433724234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.104757485962162       0.440622908553990      -0.340990903500262     
 -0.217276617804730      -0.892302670430953       0.520471837246147     
  0.358244602611272       2.102627211878633E-002 -6.217855686168597E-002
   1.40244367852271       0.614872514255703       0.295235330315366     
  0.597912453494518       4.596634782065338E-002  1.465581937739513E-002
 -9.300721487755025E-002 -0.444876398466436      -0.170097607958136     
   1.46717366980564      -7.311059073808691E-002  0.875658463899583     
 -0.243687928915854      -0.202713803454786      -4.434080886802980E-002
 -0.809539093655856       0.472495011676080       -1.24479295840316     
  -2.55376599000492       -1.03907071189215       0.349332182074948     
  0.125504000994793       -1.22654411735432      -0.114486622388403     
 -0.160876986549435       0.154301848200198      -0.452947415273779     
  -1.21521644601581      -0.288597388566856      -0.184885984467910     
  0.805105040138919       -1.06688541649835       -1.06576750250814     
  -1.70658009227662       -1.60640570546861        1.12203159288105     
  0.521451548196547      -0.484904540257407       0.580346529845392     
 -0.464564528892126      -0.706680218661477       0.421021341252943     
  0.589756963681940       0.698837621940450      -0.290124405063897     
   2.45491448559354      -2.733610219427006E-002  0.597972207470787     
 -0.432229440322155      -0.207308225291254      -0.253164618064719     
 -0.634267188272523      -0.418526145401818      -0.566791322185310     
  0.748674397036791      -0.185394622528306       0.431107801394466     
  -1.47986324799621        1.62371501322818       0.269435807346441     
  0.260762201397393       0.193697836549407      -0.555158306824241     
  -1.14382298961847       0.334281137155537       0.421742712868390     
  0.697292568140247      -0.550419094330019      -0.326923979230797     
  7.904793972323869E-002   1.30719084425216      -0.275813381353242     
 -0.736570825780961       0.495550879999195       0.250664624040072     
  0.731229282220074       0.187239824012459       0.985299306514712     
  0.467772296843956        1.01609999413044       0.261012968899980     
  -1.02713373880466       9.759859979200491E-002 -0.308318185048280     
  3.239912985055001E-002 -2.482949068159875E-002  0.543855566137016     
 -0.251408086468480        1.59770984160275        1.02334412331632     
   1.03761878166378      -0.282340224814938      -0.179422204001445     
 -0.391348971304812      -0.213462546190632      -0.580283695579962     
  0.514923754627163       0.137568391191010       0.112415346675607     
 -2.041828908748515E-002  0.704986911340257      -0.226996429171279     
  0.549871778705555      -0.752109099752120      -0.657728456063655     
  0.756857579812313        1.13771189748775      -0.254920858604939     
 -0.500932245375962      -0.573037115570272      -0.891696694865756     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.9822844830906       -27.9397241763345       -37.9077015439892     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3765562193055        5.51026420165180        26.9646430562303     
**************************************************
     Configuration num.   1033
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962729220088057E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03317026274227      -0.332177389081945      -0.165674307732258     
  5.248277849718647E-002   8.06459489829935      -5.308478167410557E-002
 -3.784133216328647E-002 -4.325982682951092E-002   8.05068689683478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29891534205248        1.91846924038537        7.27854728929581     
   2.37775819376734        2.17656855505587        7.27274399185161     
   6.20131576390957        6.14026667749278        7.22589226185890     
   6.29817976115899        1.72616230912953        3.28458899403605     
   1.92421123576017        6.07871995201923        7.49088238982292     
   2.54544225708976        1.99870409152337        3.31445789509700     
   6.37967665372022        5.73437017514021        3.17374819220667     
   2.51395418465600        5.86844650057114        3.34035069267402     
  0.348084797904532        3.99514525215945        1.44534021812878     
   4.53543416327967        3.98407665936685        1.24139229684216     
  0.401521742066284       7.734417259509908E-002   1.44749916812576     
   4.28877515243278      -7.908057059476445E-002   1.35452810472094     
  0.337471251639973        4.10509091763790        5.40984239099864     
   4.24185386732326        4.00765985685491        5.43629244557009     
  0.502117578525481       0.156125100667234        5.23855747996848     
   4.28128298931284      -7.503247783976089E-002   5.35699407357338     
  0.372920203713644        3.70143345638417        7.54713269335324     
  0.535654192214700        1.99768331452397        1.79338001695052     
   6.29567767584716        3.28695411734658        1.37023705364141     
   4.77464196252722        4.12891545716605        7.33533065484055     
   4.06531361923256        2.05751745334570        1.09527258709340     
   2.24077674657655        4.38705664291952        1.16120691202440     
   1.08415553983220       7.822818682510828E-002   7.57226556924503     
   7.95878414514518        5.73271277172418       0.965349710540247     
   6.52594263405639       5.523652173345305E-002  0.724377611774456     
   3.89606557807620        7.80747604542603        7.47089250564749     
   4.75802248347814        5.82609755521149        1.52264243389731     
   2.40901620301035        7.57405615881029        1.77466244983450     
  0.292665107464273        4.52480716013165        3.25913283293756     
  0.717055382796935        2.02747969196507        5.01925632767340     
   6.59334485744892        3.28871801784717        5.15162928157717     
   4.08135974358300        3.79296690571152        3.25598695925070     
   4.10815782490457        1.90802009789863        5.38849517861814     
   2.14158111972574        4.33748705149701        5.63928853522852     
   7.87772316611947        7.62628360381899        3.04844889406976     
   7.88937843730917        5.74333471965290        5.50281268795901     
   6.25055911598900      -3.629510799894130E-002   5.67353715478226     
   4.41275937243151       0.392952798540422        3.28008839730504     
   4.42020894362171        5.90709749752877        5.09777298076739     
   2.51497652303939        7.88953168529112        5.15026042108428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.710689323678     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.231192050818035E-002  0.355838454143233      -0.178035234471655     
 -0.387416653695909      -0.869882584148304       0.447624855619731     
  0.129132184623386       0.117418821420760      -6.763294790112663E-002
   1.47150367659287       0.531411545233975       0.233838491391358     
  0.906279174221304      -0.366510403904827      -0.196916964169248     
 -0.426633910209776      -0.510823377113162      -0.142098569161180     
   1.46998120002848      -0.107086010714878       0.772210840949404     
 -0.239640867915268      -0.261717612553195       7.261680363332530E-002
 -0.638369207448474       0.539464113155886      -0.954333867358246     
  -2.37605330363614       -1.01575397407911       5.574165383542141E-002
 -0.419185786304684      -0.608340174143087      -0.415035509320774     
 -0.257654473061557       0.303609517031025       -1.01630517319008     
  -1.05891809370708      -0.614663935949773      -0.247789485160531     
  0.663794533390440      -0.678378962142706       -1.11736155202204     
  -1.32587154835641       -1.49723238551954       0.955453575604887     
  0.905627506544071      -0.480262226019293       0.631605625923313     
 -0.787298604740373      -0.815943389322332       7.785539191651333E-002
  0.708970897427749       0.807793760305349      -7.997206536924673E-002
   2.38553734866612       0.110618512273886       0.693974375532891     
 -0.408522511439952      -0.359394275103792       9.278693133183803E-002
 -0.503025823892864       4.932063929470103E-002 -0.464369326759462     
  0.660419532141233      -0.113523722385349       0.676936157093969     
  -1.75849116076741        1.61545327794963       0.591216296999394     
  0.182189183587143       0.175381441809774      -0.594070976797621     
 -0.922566644674191       0.133661176133048       0.238587969080926     
  0.883243564303150      -0.486071456026803       0.143056659574857     
  6.045871508894825E-002   1.04346452925322       9.406140812273973E-002
 -0.616762287703955       0.363584511758278       0.182216314952750     
  0.703271628086412      -2.405534831763854E-002  0.618758997389552     
  0.374075679464630       0.966186987620932       0.194575538988500     
  -1.65154563684865      -2.259859241901907E-002 -0.373790791773585     
  0.273099618927698       0.357051253959326       0.420898798513628     
 -0.168305855697670        1.51607672573685        1.10265631769138     
   1.89175746289527       0.149371789460705      -0.242607571593572     
 -0.209222615884404      -0.295155314463789       0.175516043564341     
  0.743076217563446       0.363453262289221       5.634668259147312E-002
  8.544277645888539E-002  0.649112713159609      -0.163126219640037     
  0.747669678297186      -0.962556670402777      -0.651043085626347     
  0.743992241224496       0.535619962046907      -0.508012407307755     
  -1.80662217474969      -0.597737330169166       -1.11929597690689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.69734356851411       -26.5118779080421       -40.0009554528723     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2313605741764        2.01759464238263        27.8771306248647     
**************************************************
     Configuration num.   1034
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962729220088057E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03113084186147      -0.324067088608564      -0.167492635999776     
  5.237616862904795E-002   8.06411260892663      -3.090404374546683E-002
 -3.782857554138536E-002 -4.324524358884119E-002   8.04797294458004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30182681886373        1.92321980012560        7.27610124074549     
   2.38804574014455        2.17971006761196        7.27956110683882     
   6.20327081352500        6.14020252441148        7.25488457265746     
   6.29214976517984        1.74191567617246        3.29533038107199     
   1.91116087525274        6.09494065089205        7.51439172895182     
   2.54919465862787        2.00825032260142        3.30775053323905     
   6.37982319168508        5.74758218744558        3.19589213022722     
   2.50735407918188        5.86610428451966        3.35385897921401     
  0.349588766172332        3.98949854961786        1.43953814452853     
   4.49803565629805        3.97014108820522        1.25034558964975     
  0.431219213849248       4.402375021204821E-002   1.43739940635361     
   4.29554563541220      -9.468684846513892E-002   1.35873318231855     
  0.310667185673983        4.11840325889506        5.42628348165426     
   4.24647988143795        4.00542281877364        5.45356135179426     
  0.492152902962944       0.151429923365347        5.23537528806702     
   4.29335366304036      -7.093230636608486E-002   5.35188181066098     
  0.385120394657991        3.71244819134951        7.59112800131519     
  0.535933957921901        2.00905048880683        1.73358617253994     
   6.29204403702971        3.26621067432332        1.37887504230233     
   4.78573344029459        4.13946635837760        7.34913354178370     
   4.02545521186140        2.00870967520786        1.04544727760346     
   2.29096185355849        4.35331185617754        1.15035399706551     
   1.07354133565886       9.947230147428038E-002   7.51906417480257     
   7.98121911303833        5.71780235555717       0.964988328577575     
   6.47300119833974       6.677168947611201E-002  0.753928606215704     
   3.89334153686190        7.75343565169065        7.49068737799343     
   4.77218856806494        5.85209710182842        1.49457899207271     
   2.39671449742971        7.57414461530585        1.80480980691037     
  0.312249829748320        4.56414103504201        3.29168593258322     
  0.713465295344742        2.05268599667661        5.01144630550714     
   6.58982610627987        3.29849658568497        5.15990861592192     
   4.06172120273466        3.75813825612371        3.25237077255892     
   4.13761137739598        1.91186801901141        5.39848322730352     
   2.12615521841351        4.25983030183761        5.68442843523170     
   7.86427812406483        7.63555088365773        3.00868662512054     
   7.83143055241748        5.71724068437297        5.50928168748550     
   6.23965076728148      -1.530354778340270E-002   5.63551632276164     
   4.38730214379544       0.424326243941512        3.24312701592157     
   4.38939336930100        5.97877504306755        5.12333844685177     
   2.56390406276032        7.89112656023450        5.18758139368319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.583837021964     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.884789334781168E-003  0.245654166093472      -5.716035897031003E-003
 -0.615061404366779      -0.815111338606979       0.257617188049684     
 -0.158495248714035       0.226593134554115      -4.739165762165575E-002
   1.51162711805803       0.355457215300992       0.162087007565786     
   1.17113593576588      -0.621815667873570      -0.446199355134427     
 -0.816003815477903      -0.657001556758728      -4.538748097494235E-002
   1.40568553070375      -8.954785263181454E-002  0.626192166779908     
 -0.205172237756505      -0.247170092885091       0.237923539714555     
 -0.442559712102578       0.565573392761255      -0.439878089897657     
  -1.80682944922071      -0.703299079898364      -0.202990696504996     
 -0.954107067074299       0.162788963846752      -0.635639585573610     
 -0.285822138665598       0.418586697682753       -1.47562742845999     
 -0.432044030838501      -0.907435925031254      -0.313941175487372     
  0.520004471104730      -0.294499659692039       -1.08859765491278     
  -1.00392321646617       -1.08639101512913       0.788688716968686     
   1.15258988807534      -0.270977984674547       0.578587732194501     
 -0.996600409081214      -0.766586752006742      -0.308668499038973     
  0.780804290029757       0.752466671238609       0.137734157140955     
   1.84861908543025       0.321715727843795       0.712561510839975     
 -0.341954219995776      -0.460782028280779       0.509188502978994     
 -0.227645744465958       0.416263506995587      -0.218106066546286     
  0.437794228586023      -2.074311956239888E-003  0.773191375119268     
  -1.79676398581822        1.28696977871875       0.829337312482499     
  0.135941924579401       0.120314184401842      -0.602543843871246     
 -0.678760078344015       2.130056184323827E-003  4.098939523324140E-002
  0.906215614370256      -0.415351678786355       0.466522296203602     
 -1.614898528417619E-002  0.449870630156585       0.459952253856883     
 -0.434940998231971       0.215806402021944       4.391168669219245E-002
  0.650990188776826      -0.197976357296370       0.160620765943059     
  0.184266549963031       0.637460585396751       0.114069538914225     
  -1.99729144655384      -4.444901709671382E-002 -0.398779514402361     
  0.576971166413632       0.721737780792372       0.145805270037393     
 -0.130417926824283        1.15291730059564        1.00595093055408     
   2.02147879650867       0.592022868602570      -0.275751849150674     
 -6.081971975061894E-002 -0.372685321669193       0.852491475792623     
  0.901432256691188       0.579037013424723       5.425523908537064E-002
  0.304713652288336       0.548950095347295      -5.782192362603342E-002
  0.912000264862717       -1.00228995514510      -0.405261082623120     
  0.826115516397625      -0.283770424067783      -0.737385099245685     
  -2.84235656961425      -0.536538451285707       -1.25513672753281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.43585791326264       -27.0262188604709       -41.7484482249545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.0689215797693      -0.797807834637393        28.2118137494999     
**************************************************
     Configuration num.   1035
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962729220088057E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02766702126634      -0.317991998160642      -0.164917350778235     
  5.226727227512076E-002   8.06255721017356      -9.722996951534772E-003
 -3.781908522172429E-002 -4.323439435173377E-002   8.04595389324697     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30381802330734        1.92658726124739        7.27769596453886     
   2.39661896611119        2.18062134776187        7.28851017174319     
   6.20342405630460        6.13819698437432        7.28768288777822     
   6.28716815024741        1.75738191583910        3.30895920656780     
   1.90120976790940        6.11026114948428        7.53858536749770     
   2.55096817093944        2.01521005895006        3.30182008006959     
   6.38134185261340        5.75785907115674        3.22262722073580     
   2.50125940395827        5.86191836250432        3.36856455616631     
  0.347003517172408        3.98838575759772        1.43222890186944     
   4.45248748082156        3.95267464486081        1.25798857013135     
  0.456348720564677       1.294068717415646E-002   1.42496580679984     
   4.30259118433315      -0.109074101997177        1.35761770535222     
  0.282730544993874        4.12854944134592        5.44273344297201     
   4.25327969372463        3.99993411315717        5.46825208778567     
  0.476416133554885       0.140303521979718        5.23719959713774     
   4.30800529726306      -6.980750310520079E-002   5.35354512318523     
  0.383986007994510        3.71360590892765        7.62369659860624     
  0.549125856483786        2.02504217238293        1.67782084856017     
   6.30930339034733        3.24982317111158        1.40406509894183     
   4.79035500442488        4.14027190440503        7.36546749160232     
   3.98088148692748        1.96653220305031       0.989038043867993     
   2.35592463271039        4.31857355193470        1.14458750818352     
   1.03857100261110       0.135614895366573        7.47406192696117     
   8.00035620778777        5.70257885645767       0.955707433188364     
   6.41400729920126       7.505715209046145E-002  0.784250235407789     
   3.90126321496412        7.69343521169639        7.51538739067606     
   4.78673562990264        5.88744659703521        1.47034315867623     
   2.37987285934651        7.57643650277299        1.83602846038318     
  0.336058722250070        4.59813759743585        3.33303862373378     
  0.717546289216660        2.09575018141225        5.00798845533666     
   6.55657029800797        3.30541002290575        5.16597752934452     
   4.04688865158111        3.73374500328087        3.26581221890748     
   4.16503656046040        1.92982408628699        5.42530933228643     
   2.13573783052834        4.18545625856841        5.72184158095093     
   7.85004732248164        7.63536900801169        2.99292963213519     
   7.78750624417954        5.69967882401519        5.52107508965360     
   6.23348441388737       1.535403033567429E-002   5.60159570752209     
   4.37446815348915       0.437212837168718        3.20501067442137     
   4.36742564862668        6.04143898231320        5.13912531337571     
   2.57726569587227        7.88390589300400        5.20631432433195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.583552393073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.890339267881501E-003  0.140651770005777       0.130804939223800     
 -0.952604930498169      -0.766970654653562      -5.995945276727543E-002
 -0.439678121454559       0.311809236078332      -3.604094653598472E-002
   1.51394972833459       0.113758620797133       0.144873112820160     
   1.37185026023558      -0.673938668863879      -0.730647997691356     
  -1.16694261074046      -0.856987390070012       0.112294797266780     
   1.26545880148270      -6.256730025928034E-002  0.480633974491204     
 -0.150478278640373      -0.158813684195892       0.440639514903730     
 -0.241795246790838       0.485472765238495       9.146225741588007E-002
 -0.960504073420557      -0.357750971149667      -0.349720046427128     
  -1.44560017572866       0.896539203784155      -0.685992270837986     
 -0.273124529999112       0.484677302331449       -1.74750048525602     
  0.258211988206991       -1.24174104132701      -0.374784952454164     
  0.424846992301686      -2.086513284486516E-002  -1.04419783056650     
 -0.763802677038077      -0.511134127774260       0.635885612698511     
  0.773255442331493       0.117806275992872       0.468627218296492     
  -1.04573349231138      -0.593893672242061      -0.660620728428975     
  0.785713442272972       0.530788106429386       0.362480598302534     
   1.00827438314574       0.591747033632957       0.601661641923917     
 -0.249308790864009      -0.479794897252984       0.762151963409019     
  0.203744341942289       0.596846874649831       0.221059715687118     
  7.002577787614961E-002  0.150569780402729       0.734055910521768     
  -1.62588140025728       0.716758354094578        1.01698659046417     
  0.142456810497729       0.133240030680687      -0.517247677648196     
 -0.402695415847331      -4.369360910806685E-002 -0.123582248104539     
  0.771735550001409      -0.339652289931324       0.485445399781827     
 -0.100104246614795      -0.170516003259247       0.806111797321548     
 -0.236177480084044       8.738526246094810E-002 -0.138643035167141     
  0.585834542346819      -0.280986864889293      -0.311247462274101     
 -0.101475959703433       0.125688307741792       1.723355649876439E-002
  -1.80524925605357       0.111020140613248      -0.373323234215115     
  0.812968704620801       0.967690609910961      -0.135873547247637     
 -0.169013467043221       0.661060844858582       0.834116778888708     
   1.61770838683102        1.07719655223868      -0.288451621534467     
  6.765790111513681E-002 -0.403985705156338        1.22233459818669     
  0.970483137357862       0.714285290332324       0.111848889491532     
  0.538415099409947       0.394937350093420       6.269642816608190E-002
  0.992368352356466      -0.878023004562474      -3.129766041224338E-002
  0.956713260183084       -1.17900222006515      -0.861260184807188     
  -3.00020212528375      -0.408022364251330       -1.26483966904155     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.84047564574618       -28.2628635731655       -38.4983124074225     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.5399030086129       -2.96519926067826        28.0146610817931     
**************************************************
     Configuration num.   1036
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962729220088057E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02573280093237      -0.310435590878447      -0.159424374869075     
  5.215377333620350E-002   8.06020748676849       1.134180981914713E-002
 -3.782184006545120E-002 -4.323754366112353E-002   8.04653998213640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30769595170468        1.93100629131928        7.28472656911385     
   2.40430054847205        2.18077433689362        7.30074824399947     
   6.20475083819392        6.13846354448722        7.32722584700667     
   6.28502357111162        1.77438917628231        3.32455996573819     
   1.89307546802825        6.12481971236476        7.56496243711554     
   2.55161691506276        2.02169203144809        3.29572058725805     
   6.38529171870119        5.76857285324117        3.25202629042859     
   2.49582999130023        5.85663135016042        3.38622025568589     
  0.344153745535316        3.99232007714772        1.42797162168437     
   4.40564548712677        3.93101617433383        1.26571710491139     
  0.474983205939916      -1.426646302961545E-002   1.40768573585160     
   4.31176219506102      -0.120996379622626        1.34937921978288     
  0.258050533623981        4.13185347125564        5.46015512987305     
   4.26285188991882        3.99496124459229        5.48093425590599     
  0.455052586521167       0.126403616114531        5.24365001432004     
   4.32566793237408      -6.825904337868630E-002   5.36127866167854     
  0.366037660128512        3.70243653148801        7.64065624315343     
  0.574994662787299        2.04328022602841        1.62746927427402     
   6.33290380362785        3.24670287299765        1.44056201934538     
   4.79194265068817        4.13312593751769        7.38609691536775     
   3.94040783072289        1.93255797576450       0.934419873264673     
   2.42940154431083        4.28672518306796        1.14512740842325     
  0.978231010120853       0.177106929093143        7.44345794749675     
   8.02096460989032        5.69786927743930       0.939950450814894     
   6.35459538347770       8.194259235075001E-002  0.813702302030828     
   3.92181474073352        7.62901935938628        7.54305510559711     
   4.80248520163254        5.92597754078812        1.45956073231297     
   2.36056409237448        7.58041461209263        1.86288489237760     
  0.367597623025516        4.62720059235495        3.37442663220713     
  0.723910875109250        2.14841685475655        5.01041679314039     
   6.50060181361784        3.31106326038767        5.16955521854096     
   4.04314966351449        3.72052845046847        3.29043426479363     
   4.18695156715945        1.95452621697624        5.46869728592468     
   2.16764300814513        4.12759191325760        5.75017097243345     
   7.82966358466848        7.63118171508142        3.00241166454213     
   7.75983050540463        5.69294564749805        5.54274244763242     
   6.23234238546269       5.005917862409403E-002   5.57483669133861     
   4.37829489403757       0.437058471550261        3.17198341284755     
   4.36133945048921        6.09160831983676        5.14826896520809     
   2.55596308762918        7.87077531975280        5.20995852637538     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.607210541770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.590269820858925E-002  8.976102805065672E-002  0.203051746471393     
  -1.37809746660584      -0.717924735079003      -0.460278374160851     
 -0.700841204277044       0.304645787162516      -9.069517033247991E-002
   1.45590124253545      -0.159421567726957       0.167855385937369     
   1.54192045675146      -0.620447422751768       -1.06384399248294     
  -1.37978219408661       -1.06779948034750       0.275049071648820     
   1.05953132343496      -3.796885914524672E-002  0.397783932685986     
 -3.577588432894199E-002  3.780344644890435E-003  0.658433062373614     
 -0.139253526817106       0.329734886951527       0.439355315975397     
  4.588999697344717E-002 -8.672171541117833E-002 -0.335901148613230     
  -1.94206584283977        1.54477172742668      -0.465528314301071     
 -0.246726936033443       0.503929405482008       -1.80687802957103     
  0.693380148434084       -1.49362030511957      -0.408772457108170     
  0.388643509421221       0.127064247641377      -0.944867824824145     
 -0.594486358891958      -2.693357861578341E-002  0.478388982191888     
 -0.156416055854184       0.532278164902342       0.313943013086863     
 -0.911049672392908      -0.341580081707539      -0.840278901054139     
  0.730375605556401       0.216791557636609       0.604438331897739     
 -1.051478129646541E-002  0.855833088092155       0.412839986165772     
 -0.143775484924932      -0.421246118376604       0.884080305253297     
  0.659296142880084       0.361018623559336       0.758796853170066     
 -0.166665569644989       0.321321633809710       0.551746190044130     
  -1.29601461326013       0.137054649250854        1.13596654172207     
  0.173684966988603       0.160397926792935      -0.353569904182349     
 -0.175012244769009       3.225390580831558E-003 -0.240222807403557     
  0.507012409189457      -0.236549055563287       0.330654708266746     
 -0.203520229017798      -0.451849447157194        1.07136144176842     
  0.103953339085582      -2.660998993929013E-002 -0.306513738824762     
  0.493435608849750      -0.307977451415842      -0.698372053538301     
 -0.399673301641323      -0.340446184702036      -9.738605997721034E-002
  -1.19109558948166       0.391121716456334      -0.312117070152293     
  0.889640172690215        1.04056955002266      -0.389504546138535     
 -0.271734551882663       0.137194289855591       0.629209862595729     
   1.04022778219450        1.50811515209801      -0.278052062051683     
  0.247498354925503      -0.357935148636892        1.20432149529384     
  0.981841248635354       0.721601667382100       0.172987983118314     
  0.727070403411419       0.261614920229062       0.180115857094514     
  0.920598288818253      -0.644065253710641       0.282078825515064     
   1.05185826285372       -1.94727122182968      -0.917642563355000     
  -2.34038861335390      -0.270103042468216       -1.14754784999700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6806768825773       -28.0059331271922       -32.0849178471778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.0179418572737       -4.99366642749162        27.4336878031448     
**************************************************
     Configuration num.   1037
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.962729220088057E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08739978403201      -8.358863477015327E-002  3.146326867960700E-002
  5.019682685095823E-002   7.92904756230903       0.248699552031193     
 -3.758936911635421E-002 -4.297178523165679E-002   7.99708213491421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.35273901349120        1.95779148150329        7.42364154958070     
   2.19720914422834        2.22379238969956        7.40584046250885     
   6.20994520703493        6.05829009257853        7.76733382903288     
   6.44350732162860        2.01832151211640        3.54342006868260     
   2.09924560488871        6.17507905497389        7.56318378323723     
   2.40248636218642        1.87857671254185        3.29657917683367     
   6.53769128218838        5.89852588292269        3.63047267498154     
   2.56457286637748        5.87910484244611        3.69828137017475     
  0.343943881536738        4.11710455707500        1.45392577156648     
   4.49710211696458        4.01442937026870        1.52605990016366     
  0.116886374982499       0.262445237087810        1.42096647039077     
   4.32356329065418      -1.463667318264030E-002   1.38343640656149     
  0.374136052999291        4.08891044113518        5.42134072144517     
   4.44392610218438        4.07493693547631        5.51439258173072     
  0.179091855168267       0.135723742160670        5.29105961923348     
   4.29611915754161        7.82547989793169        5.58192815418129     
  0.278699798583662        3.58656099863294        7.36103995999975     
  0.480168259616819        2.11457063663489        1.59110211930166     
   6.65521315902742        3.88138299601403        1.82846311407217     
   4.86432924627052        4.10975630480608        7.58852061619886     
   4.10096580286619        2.17502894606148        1.17319298808652     
   2.27554359369592        4.29647815423076        1.14619833267341     
  0.551460735309891       0.524714661999073        7.29753853458824     
   7.93052623539449        6.12645344268088        1.43752448911002     
   6.19728708213760       0.248784255858630        1.12470416244460     
   4.14245116725244        7.43091389391923        7.41552888255634     
   4.57668735408539        5.81684171454033        1.95878697431353     
   2.35089025167290        7.73723281517390        1.61993840523742     
  0.606047733439430        4.36922909802789        3.62866618408211     
  0.461899886595414        2.07995617229761        4.97611915817744     
   6.30063358056805        3.84849032965621        5.00803551025524     
   3.93164491628954        3.64258818693354        3.40902925782632     
   3.96865877677432        1.80204728541994        5.82856751615030     
   2.59067908181662        4.54085576265531        5.78787394854326     
   8.08259225867017        7.75931250077742        3.57987960203944     
  0.100922689151869        6.03377444212655        6.00880319654226     
   6.12970211633969       0.338934962252872        5.73734288072898     
   4.54113206695531       0.443522523650870        3.61578117838908     
   4.74224882485860        6.09621604386852        5.33955886353929     
   2.45938003899461        7.73144263710905        5.28845234341068     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.742018600016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.647297849201220       0.599417477766964      -1.248980428770608E-002
  0.985021631762043      -0.293860828576535       0.379129569981329     
  6.466837581538309E-002  0.171276409919470       -1.05605304805622     
 -0.222397402305132      -0.227734554611293      -0.391472816111600     
 -0.126582966274951       0.270061317612333       0.536551731224070     
  0.230213297485336       1.730091975638047E-002  0.254605780878439     
  0.178018852061302      -0.165082428396826      -0.530399680307454     
 -0.228221716807746      -0.258057581166162       -1.11472734223122     
   1.52942756248921       0.491250663118470       6.431363438313004E-002
  -1.34691787630343       -1.42213415352164      -0.209987081198301     
   1.56803171106200       -1.60733048867974       -1.48755384899310     
  -1.40139414635547       0.655044447119977      -0.346233060358090     
 -0.263440332310576      -0.577396384158247        1.90020348550100     
 -0.578089444079630      -0.780542641007179       0.252314075298163     
  0.495019724071086      -0.345795612628249        1.01784150323236     
  0.908810331472961        3.49068078925310        2.22848721863319     
  -1.09697199950718       0.518228173774284      -0.506711917238220     
  0.137803207471770      -0.489772539795661       0.888946708004243     
  -2.13713797178816      -0.466840174992675       0.447347193172480     
  0.474675435078193       0.269954482234000      -0.360191352492194     
  5.156636269172069E-002  -1.32074230186213       5.308921753904782E-002
 -0.534072828250350       0.387534884870737       4.757744189564558E-002
 -0.732275412311165      -0.608092245179203       0.416456577757378     
  0.734714733142111       2.105668463915061E-002 -0.384776191106278     
  0.426590896206084       0.431772103414935      -0.159836544204350     
 -0.319902606933550      -0.532521313685432        1.56688285193977     
  0.618529398439513        1.89695080184456       0.399127777857128     
  0.522067351599814       0.203893530599737        1.22575256285942     
  0.623805870240333        1.06391911985974       -1.49789456116766     
  0.100853496272512       0.417145817742804      -9.836731421317563E-002
  2.824357478789501E-002 -0.340250035221453       0.535241794521742     
  0.376409459416946       0.464622868826912       0.639761732336644     
 -6.215364649477119E-003   1.30045107250435      -0.165396349433812     
 -0.513025907027309      -0.654278812915769      -4.081004574325106E-002
 -0.275359428527457       6.335965059740611E-002  0.768853783552771     
 -0.314789014587286       0.265180707046432      -0.550884670301761     
   1.17358957405296      -0.171459466583727      -0.253974264243372     
  9.684422286283979E-002 -3.711003432386066E-002  -2.37410969425299     
  0.489275323323333       -1.93813572282193       -1.46811711572597     
  -1.07491119469030      -0.787771426045787      -0.602353744963401     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.87450261883096        1.89393983182816       -12.5404025264690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.14418082890265       -11.2788141701827        4.34040997764558     
**************************************************
     Configuration num.   1038
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.010112930260499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09367615056032      -6.829177283365477E-002  4.425928338012575E-002
  5.015704640784045E-002   7.92197851623931       0.247412165910742     
 -3.757481346404534E-002 -4.295514535768416E-002   7.99398544162650     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34972855485676        1.96017827546201        7.42905793177870     
   2.17852764823152        2.23019648234340        7.41226172706020     
   6.21444668484423        6.04703772639138        7.76658841170436     
   6.45919553747813        2.02862775412234        3.54937329676155     
   2.11780175273748        6.17738067442113        7.54427250744858     
   2.38879966574434        1.85477742488749        3.30080386642960     
   6.55120764055303        5.91325158988239        3.63166578494985     
   2.56792256804536        5.88709677452334        3.69624698341288     
  0.366767108086148        4.14769063256957        1.44355374757015     
   4.49313743527023        4.03829591343533        1.53786258462502     
  0.115186135326542       0.260045700872719        1.42109526921260     
   4.31432198686413       2.238733227851389E-002   1.40069400861015     
  0.407293269585148        4.08148145167577        5.43134642578791     
   4.43752502758921        4.07625838497107        5.51632913229544     
  0.206268860958994       0.149766571928509        5.28496773160728     
   4.24458246150492      -5.978693303750204E-002   5.34940549241533     
  0.292412949706112        3.58452159076443        7.33359222594332     
  0.400262597225872        2.11675184701218        1.58078507048498     
   6.63694236941703        3.84954943461884        1.84533632094105     
   4.90021594681537        4.14547576177199        7.59524722618872     
   4.10135248573823        2.18789427645440        1.17888501813444     
   2.28392674580794        4.29117845570215        1.13990141374136     
  0.580813600701671       0.531681885187380        7.31233458014484     
   7.93357498257178        6.18864704605188        1.47763188011021     
   6.15273609160290       0.264848545384102        1.16867295370443     
   4.14034440978039        7.47131101571621        7.40914018218894     
   4.58021482247731        5.78558193543473        1.95571136186868     
   2.32430801897759        7.77603417711363        1.65811127236869     
  0.654588364132888        4.41335793505705        3.59716452964141     
  0.476145123004495        2.08902871101052        4.98547370138196     
   6.25638483896279        3.82736340402669        5.01761885185882     
   3.94096987648999        3.65950124673458        3.39573725895202     
   3.96619095911655        1.82110283353796        5.76824080105766     
   2.55903783939119        4.51659807921362        5.75187100057829     
   8.05742971299959        7.76722109225849        3.60571003431488     
  5.111801216888254E-002   6.08523892018665        5.95409694436390     
   6.09605798082803       0.317639114927581        5.75849536262010     
   4.51187758345537       0.462321716502101        3.64765618931663     
   4.72285087295006        6.01922272584374        5.33371805876053     
   2.56062064165322        7.70623580914030        5.32119202661862     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.570348677313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.663531553963138       0.616717845518358       0.101959193071298     
   1.35873799092459      -0.367636298268407       0.364362949217388     
  7.561640786080137E-003  0.499446382496406       -1.07900460149129     
 -0.476992212370028      -0.160842677549064      -0.544065509309608     
 -1.362524881103973E-002  0.395237042466136       0.442187340169474     
  0.566418690153562       0.501883920199260       0.185001873499824     
 -2.843404504120518E-002 -0.413305775148278      -0.192730804402596     
  5.680549181763681E-002 -0.421585108296053       -1.09839925399392     
  0.485965960290086       4.150272434328801E-002  0.402174627389944     
  -1.20423479660148       -2.42076257520849      -0.352959089367548     
   1.27912089075983       -1.31868653369586       -1.33383482810143     
  -1.66757725635548       0.510440646352242      -0.342939471484921     
 -0.425040172165051      -7.399312334312511E-002  0.842176807579932     
 -0.787697736818513      -0.927171976517096       4.165452405651107E-002
  0.116992896891361      -0.396041669397871        1.11949799247739     
   2.44514483494208        1.90314981182958        2.15771119191043     
  -1.21824527136011       0.700311142152338      -0.104055201463782     
  0.434224363072169      -0.430167478031310       0.907613610465537     
  -1.26747593215681       7.554589281704693E-002  0.261184395297242     
  0.198379573453248      -2.455969552209797E-002 -0.239665856642819     
 -5.345488626303308E-002  -1.33354340966401      -0.105581769314341     
 -0.469990031458527       0.518193742465055      -0.151476516051227     
 -0.879727611383842      -0.763873277679447       0.121699362370732     
  0.639368429740979      -0.547700993742169      -0.693337974787333     
   1.10985651073822       0.397960953915712      -0.297882248565605     
 -0.473760537739758      -0.769009981606811        2.10547758449459     
  0.557326517909260        3.08050507111182       0.483441985609770     
  0.748763814256359       8.310194791855181E-002   1.10565816855999     
  0.199246068225347       0.691213882183013      -0.881965216292202     
  0.147963449073490       0.202986214109216      -0.180010212214857     
  0.688755660860663      -0.310909402524587       0.496912350670680     
  3.656356684369406E-002  0.196413422938803       0.588807329249177     
 -0.184590197673458        1.53779180010902       0.241392361765051     
 -0.373796289527882      -0.530570102513696       0.362750346290666     
 -6.499061281390421E-003  0.317019034434284       0.726011969576049     
  8.976022809956985E-002 -0.196746523397833      -0.241657900093728     
   1.79213996595747       0.111064235327671      -0.103328884292416     
  0.356247619192755      -2.479661747882561E-002  -3.08550304431742     
  0.323704011165953      -8.872289994653565E-002  -1.18446681797904     
  -3.41310353502448      -0.842746324673901      -0.821332435714074     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.62938075660310        4.00536363491969       -9.51347353989513     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.108750023206831       -10.7992485769522        4.28105795705250     
**************************************************
     Configuration num.   1039
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.010112930260499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09888871966498      -5.504154099187303E-002  5.775182779413247E-002
  5.011396689919387E-002   7.91420403236884       0.245852548202233     
 -3.755234623974475E-002 -4.292946105491199E-002   7.98920557321425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34474254877266        1.96252788292126        7.43341404915231     
   2.16235187995988        2.23474166822086        7.41749264157901     
   6.21792327266507        6.03466819335233        7.76264471646631     
   6.47274608217202        2.03636708436151        3.55414955205678     
   2.13513223749639        6.18020253771002        7.52448497734200     
   2.37657415465434        1.83189754329383        3.30523932720273     
   6.56229235026404        5.92613775611220        3.63173597682494     
   2.57209919760258        5.89459931217084        3.69043473246416     
  0.392019884948701        4.17621967945380        1.43307911039165     
   4.48202535646656        4.05058656834844        1.54767111600375     
  0.117667402464729       0.251846585432275        1.41564404924057     
   4.29733929790550       6.245744759753628E-002   1.41830526653433     
  0.436400879812648        4.07264131172693        5.44261395002184     
   4.42685001106013        4.07296175034179        5.51889493958886     
  0.235236476333661       0.163012613193235        5.28269643841716     
   4.25482028322290      -7.409114569940844E-003   5.37539886770639     
  0.289477557634474        3.58965362033064        7.29853385760403     
  0.326445446932319        2.11359672361127        1.58156218669122     
   6.60019118364423        3.81995276729193        1.86722309367870     
   4.93727742113300        4.17532410952954        7.60164558138858     
   4.10440455074637        2.18005908452980        1.18264979108133     
   2.28618820519764        4.29394681382837        1.12983566544985     
  0.598370002342924       0.522215408178089        7.32225129836334     
   7.94386945883406        6.24073503026452        1.50677819903697     
   6.12551282155841       0.284065777429278        1.20898315126968     
   4.13396119478918        7.50926468860348        7.41475930572379     
   4.59248054110512        5.80172939556091        1.95581757784121     
   2.31306853760351        7.81512786479074        1.70833733582726     
  0.705111363505098        4.46592493140215        3.56178810568005     
  0.490978263995967        2.09475541637056        4.98841702133589     
   6.22469160891180        3.80156296836001        5.03228774344334     
   3.95433373278143        3.67644760215090        3.38702785990179     
   3.96686278616028        1.84275459334567        5.70859857432634     
   2.51778702385799        4.48528720077458        5.72550153836522     
   8.02974285620804        7.77795093207126        3.64479755160987     
   8.10176851831509        6.08131463457855        5.95283252954556     
   6.06708413628581       0.291244154127602        5.77558278564215     
   4.48364271658202       0.471917574957129        3.65018110337273     
   4.70141059646249        5.96138375015227        5.31401485856913     
   2.63068085361651        7.66562223368553        5.34644818804950     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.290644695073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.633875769692582       0.650714967971853       0.265125168096853     
   1.50439626896477      -0.395305431716700       0.318063759846869     
  3.777735187295259E-002  0.851678713625311       -1.03173186565058     
 -0.692233189905194      -0.138846626609688      -0.721965677455014     
  9.245779584049811E-002  0.466526711166978       0.305302747257877     
  0.812688547628998       0.845315792946034       0.172563391336364     
 -0.231974185409045      -0.604450699347486       8.208198800302915E-002
  0.371121941450496      -0.453554367009893       -1.02202003994464     
 -0.601082550097638      -0.383766049289352       0.713057289556226     
 -0.920375723013844       -2.44093425616674      -0.297217715253426     
  0.999506793839294      -0.814468578566625      -0.959996301395253     
  -1.45919355937532       0.340459638463945      -0.313209659755906     
 -0.601760266955032       0.449161617273721      -0.311632810525490     
 -0.886657447250086       -1.07819161957575      -0.145593077556269     
 -0.192772134755953      -0.454622523416221        1.09441605946828     
   3.24071570531824       0.926047405283700        1.50808927273983     
  -1.23068430381724       0.665176386606075       0.480071134015265     
  0.724994887974024      -0.320150105102325       0.780056361013147     
 -0.519637484237272       0.557514317498242       9.294804701291151E-002
 -0.161068881510464      -0.366275790739645      -8.815937934772222E-002
 -0.194449308924390       -1.08363390934905      -0.262984029833713     
 -0.114277194851785       0.534350031316102      -0.344017526696342     
 -0.860086690922126      -0.757141706287920      -0.147294645921592     
  0.540315819680346       -1.17281117188740      -0.945542012436131     
   1.34803920116786       0.338135947392924      -0.425893255515325     
 -0.571746692330581      -0.877319965425135        2.41019781579505     
  0.403917459008497        3.00350552686482       0.340145253200818     
  0.791493557004118       5.755731113213185E-003  0.931927288388517     
 -0.250297765243512       0.254765476258087      -0.319379690185317     
  0.195065858085687      -4.196997695496577E-002 -0.197177827540855     
   1.15431186487246      -0.258137929368538       0.497482604588763     
 -0.256146185299058       8.726304176507573E-003  0.419797800004358     
 -0.386907138786401        1.76477872574460       0.641609559761362     
 -9.911631426391415E-002 -0.394016965445818       0.697727624200206     
  0.235185364399042       0.514415034542378       0.503710492918016     
  0.387698607888426      -0.600945401260060       7.954043389005967E-002
   2.40036769966848       0.441113389937362       8.837265541513857E-002
  0.503358891661381      -6.090415070524471E-002  -3.07703303216517     
  0.321346645046720       0.925434019625069      -0.877121148696798     
  -5.18477799386837      -0.861571254726474      -0.918406653714369     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.78399542018654        8.22509546347074       -6.25435967100158     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.830047269051409       -9.75905760165759        4.45999394060714     
**************************************************
     Configuration num.   1040
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.010112930260499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10439704009344      -4.254392754984528E-002  7.004123999004523E-002
  5.006743789915565E-002   7.90569459723667       0.244011967840010     
 -3.752865594265196E-002 -4.290237854784678E-002   7.98416549789457     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.34047847433222        1.96470450000765        7.43711017161148     
   2.14903138295254        2.23894967900282        7.42218420654595     
   6.22254720938661        6.02154932287937        7.75648088575604     
   6.48610695412973        2.04331473706632        3.55629637810615     
   2.15253939749867        6.18500451548344        7.50460583393992     
   2.36476865046739        1.80974140925682        3.30936062833000     
   6.57306460625207        5.93772889380106        3.63093819324492     
   2.57893598692750        5.90101705752248        3.68064458101617     
  0.414582740299434        4.20228331478123        1.42442802198067     
   4.46610182193836        4.05335391246437        1.55532062437169     
  0.124337884682271       0.242667513323649        1.40432558290736     
   4.27253979374207       0.105120890337951        1.43267112127420     
  0.460407531429483        4.06347082245315        5.45327539099383     
   4.41180421477806        4.06457541065368        5.51994727007129     
  0.263200533084196       0.173531923929603        5.28516008851746     
   4.27915108110771       5.183883370687397E-002   5.40740427060281     
  0.270904959915335        3.60140488161840        7.26432865818640     
  0.265426613299651        2.10251441839122        1.59114045619917     
   6.56133525867567        3.79647573206142        1.89014454092178     
   4.97123797081009        4.19858170093732        7.60767076771722     
   4.10698859111919        2.15829572519334        1.18660678151644     
   2.28077864932003        4.30725207612285        1.11503225484553     
  0.605639917767639       0.501187005093461        7.32469023751696     
   7.96811763421564        6.27584068941279        1.52235897047250     
   6.11857613178288       0.301954935051763        1.24315408145822     
   4.11884879306901        7.54341423970546        7.43357837717229     
   4.61250186655862        5.86142714796165        1.95289649329956     
   2.31504930624600        7.85166432763621        1.77068747716685     
  0.747185365584476        4.51913320715028        3.53313329203828     
  0.505433269029161        2.09447347718900        4.98747154771747     
   6.20625722213437        3.77100744204704        5.04917324450256     
   3.96401354293214        3.69180940472662        3.38777129330365     
   3.96463625692926        1.87089122567075        5.64997562786040     
   2.47105303510859        4.45320448775808        5.71206996057168     
   8.00692240699067        7.79137624173590        3.70067443657295     
   8.06777693897083        6.14181121796489        5.90677387739878     
   6.05291402652450       0.268290658859856        5.78314127052029     
   4.46291963179492       0.476010193263056        3.62386360896347     
   4.68057278122556        5.93777916469145        5.28942016715967     
   2.64276308283599        7.60992187789567        5.36055016298622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.330547362959     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.541058322742404       0.719777465161176       0.480889847108923     
   1.43575643282872      -0.366916291120601       0.247535718149667     
  0.157827908808099        1.19932044745536      -0.888137548558741     
 -0.843779544650939      -0.196986475282081      -0.885582946294587     
  0.118780269096653       0.476397625563321       0.150601104244182     
  0.934761792185487        1.04119371361754       0.251958301021471     
 -0.407008376076586      -0.681667671868701       0.252736859960018     
  0.661581555275626      -0.319347167907459      -0.912024166397023     
  -1.45487348842836      -0.659504987029042       0.937181720422211     
 -0.559830813855936       -1.61152837603770      -6.132713418829135E-002
  0.703584635480271      -0.330774530151090      -0.456131878498061     
 -0.710559181218418       4.976345257215874E-002 -0.239430604646294     
 -0.788866385846093       0.888072448379148       -1.35892379857289     
 -0.823811422087135       -1.00236022278514      -0.290353198444533     
 -0.316691958416522      -0.515808568146516       0.990812428080972     
   1.83227232816291      -6.727807102370705E-002  0.208835580788277     
  -1.16997988776245       0.449896121040508        1.13015176752182     
   1.01968785880218      -0.102598424432972       0.555471954096405     
 -0.109218308949925       0.910119271616719      -4.030514850016841E-002
 -0.566783526686543      -0.736218543510978       2.361763226030377E-002
 -0.354196173438579      -0.593924900550171      -0.434441323961059     
  0.476306412218986       0.429042432486333      -0.506358319630703     
 -0.730860106939895      -0.591365412572133      -0.348236343517210     
  0.418769253557112       -1.71418827646841       -1.10592291713416     
   1.18438579871245       0.302435305180518      -0.575448230654558     
 -0.528240644075857      -0.758543691957369        2.28255923137549     
  0.161229906162531        1.86799373179860       4.608834948993847E-002
  0.620444345950751      -4.308108275586473E-002  0.659430469123542     
 -0.689716829419440      -0.208357568349946       8.000203795033077E-002
  0.222573660590859      -0.297137010964261      -0.149794833782650     
   1.41659965324418      -0.119718910268790       0.565441084349047     
 -0.442916181009698      -5.805878667706926E-002  0.132976929728022     
 -0.540853460546940        1.88902463301181        1.01177833194656     
  0.294526320879281      -0.287925934810302       0.945830681409890     
  0.418902299922551       0.635910163314960       3.967815829360546E-002
  0.520549183952998      -0.923319565940215       0.435740211952287     
   2.76656768067736       0.766378639088856       0.314690374758681     
  0.505450089192343      -0.131598713794453       -2.25224998583839     
  0.378309034832389        1.13682531458199      -0.545462247266706     
  -4.64241888139363      -0.454554419371724      -0.668952377544696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.40499170704394        12.9398943142405       -4.97988642128843     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -4.770863729960095E-002  -7.86547469427553        3.39074259928841     
**************************************************
     Configuration num.   1041
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.010112930260499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13794729995224       4.135921846209233E-002  0.153653916293265     
  5.020721899862087E-002   7.88004739431529       0.178446645814601     
 -3.733442101548425E-002 -4.268033115046303E-002   7.94284230724230     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28429544020215        2.04591534343764        7.48464369674749     
   2.07509334905998        2.27561039355153        7.44995402122189     
   6.25462120106813        6.02244995593156        7.62936953380103     
   6.55862549426343        2.08214969308461        3.47059751439154     
   2.28681595965365        6.27977818225346        7.30651193770107     
   2.29766807275621        1.75344590044472        3.37614888395278     
   6.61773288045053        6.04793222554117        3.60514190689363     
   2.67274943143353        5.98165276373298        3.48354098055454     
  0.340165369823355        4.23819283548782        1.44902659682346     
   4.37116307237359        4.04952065323337        1.50261977534969     
  0.210137025813728       0.122815976417718        1.32159396820294     
   4.25490428127628       0.300200835838549        1.51148257589470     
  0.384226555441327        4.13064369225849        5.29704396902602     
   4.29823376867315        4.02229236803178        5.42465505908108     
  0.323040608467802       0.114268016522449        5.37410735612846     
   4.39916596515852       0.332910269879585        5.49745641212120     
   7.92275458005056        3.83558725671463        7.54049914767406     
  0.507294961552618        2.16564804472183        1.70647623248206     
   6.41561243299128        4.18336785799800        1.99922588379134     
   4.70351007516524        4.12261604254746        7.63610036200080     
   3.90217781658846        2.13698856825877       0.988636586598242     
   2.41050325506135        4.47714922996139       0.898697510511386     
  0.566603639588898       0.325040670318531        7.24969862057601     
  0.186082813795936        6.10096775830603        1.04095945996640     
   6.37973313042951       0.532774447190460        1.21717444717236     
   3.99682436034421        7.85384069740904        7.79625151578793     
   4.65478413735025        6.34769364076603        1.87480399544610     
   2.27173422945428        7.86393131496901        2.13524722440636     
  0.560181636193300        4.57730228841710        3.45422264977192     
  0.700504380611303        2.07792643740894        5.05548249697140     
   6.41971838348471        3.64959122629413        5.34609739007193     
   3.83324168100912        3.85400904845435        3.34326647729359     
   3.83311076926591        2.23089422160636        5.74819354876901     
   2.37124046132399        4.31784323850735        5.91755910743099     
   8.03855997264014       0.145143825463832        3.53803979387483     
   8.02104259286084        6.04106702242245        5.85631358329694     
   6.62403911621719       0.510944780674244        5.84671994983176     
   4.56515700363216       0.531292972713039        3.39034363709616     
   4.62238396758163        5.96376521885092        5.18449923541582     
   2.09427433177691        7.60211479362894        5.22519750252153     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.205660036452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.212131838608148        2.26056364218230      -0.434765797992858     
  0.377996296201744        1.04867507820484      -0.624300859060786     
  0.398154858304671      -0.718052924557402      -7.224020211668693E-002
  0.252218480086546       0.391928766987694       0.493168842864033     
 -0.374293118053894       -1.34741171857039        1.09861327975452     
  0.189804572611380        1.92958521481628       0.750030299213396     
 -0.861406479146802      -9.518851464713327E-002  0.366598312708078     
 -4.474720000524737E-002 -0.725630088568010      -9.227720911133874E-002
  0.316606928431193       -1.12207726768039      -0.768112215797488     
 -0.723498729525825       0.532885766706065       9.358135015494624E-002
  0.674936364264783       0.773725304048989       0.285340983720046     
  0.752547356456015      -0.316795643902919      -0.620941306160575     
 -0.923088024727645      -0.975337798926335        1.91758881688454     
  0.543126650388399       0.171963310696186       0.616048197141969     
  -2.34797361191367       0.454049111007834      -0.757020032287161     
  8.036143169138196E-002  -1.00563200157940      -0.259167205355016     
  0.729379648183719      -0.106386320534821       0.132765999990283     
 -0.176782227410929       0.767530352600911      -0.261016571429355     
 -0.540005106409709      -0.572434791859534       0.114592810005476     
   1.33061469789201        1.27519703490536      -0.678465830487495     
  0.699962622785291      -0.280118039002539        1.61397998988532     
 -0.432251337965877      -0.225734851018626        1.01509265065242     
  0.621924887847385       0.280099621902708       0.232274582535301     
 -0.695841563001690       0.103449150813526       0.262840092453677     
 -0.410796008649114      -0.691068961050933       0.598000147463414     
  0.319103210161435      -0.634905928273304       -1.74152541238978     
  0.218400741723194       -1.46682379124361       0.355788068879758     
  0.467720405804853      -0.494457276435472       -1.33158978132938     
  0.326519467770416       0.232913244759688      -0.683184710677413     
 -0.391963673360455       0.637040857465687       0.362185056193306     
 -0.768913575548975       0.178498590589083       -1.19231948708568     
  0.173042292672995      -0.302502461824752      -9.554179919835921E-002
  0.504694139522018      -0.967318432024177      -0.255666661477985     
 -0.587474277356923       0.820313998428565      -0.658476286929213     
 -0.471322908257801      -0.679622553528650       0.490505689235113     
  8.227083954696896E-003  0.462101141473541      -1.773974927642161E-003
  -1.78637563030345      -0.446853009320295      -0.601954795411590     
  0.173633262469770       0.592415063853313       0.270593496680085     
  0.201993464932171       0.403285349439918       0.400591918384382     
   2.40147817797962      -0.169780845143383      -0.323818465835122     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.3621803331599        25.7517065612247        13.8482212610841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7838728408080       -4.18720722360354       -7.86839318745631     
**************************************************
     Configuration num.   1042
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.010112930260499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13988275857484       5.337951832226596E-002  0.160080454719656     
  5.030048324638981E-002   7.88659265533299       0.167543395071357     
 -3.731921691626251E-002 -4.266294997854268E-002   7.93960765784101     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27715401891237        2.07348816809923        7.49127304570414     
   2.06448951333037        2.28826168305953        7.44987358313947     
   6.26005704486265        6.03289227863591        7.60600092239876     
   6.56422610581974        2.09130004620672        3.45385137579481     
   2.30067541006428        6.29709496689268        7.28535937321683     
   2.29193146318929        1.76549398115381        3.39239203835767     
   6.61866455493572        6.07299618659753        3.60305096443786     
   2.68727546828805        5.99457016463005        3.45132725821666     
  0.315672510627080        4.21130053344264        1.44858996415026     
   4.35803177499776        4.06150868849065        1.48086262805866     
  0.225119332866383       0.109226206131765        1.31945543086816     
   4.27735267569085       0.306093095457334        1.51258227183201     
  0.343473396825955        4.14316235160038        5.28713370969608     
   4.30438844136646        4.03834282333283        5.41327826490930     
  0.282240286342553       9.469590251292008E-002   5.37656113772304     
   4.39450865806950       0.340929569160345        5.48869066422707     
   7.89417776788568        3.86195601935111        7.58154396612930     
  0.588493350051646        2.21825246883899        1.70343356702929     
   6.38617542020137        4.25192692372299        2.00751896337739     
   4.67510788512270        4.14944530479063        7.62704399877019     
   3.88173787494976        2.17961992804035       0.997379440447771     
   2.42974087911532        4.47559529413622       0.917908068680074     
  0.587347099164428       0.332379544397459        7.27907426580541     
  0.203911878905476        6.12873085360026       0.975296546525901     
   6.41852340606538       0.544084165909130        1.20542256959433     
   3.94711676032412      -5.515167273925022E-003   7.60955579915171     
   4.63953368041937        6.30267493217494        1.88109236254059     
   2.24694547909289        7.81137500377180        2.09393418031985     
  0.518090763856250        4.57011517845429        3.42399392887256     
  0.720353371879060        2.10194770344289        5.09760043792744     
   6.41837548113550        3.66502153455389        5.33042577251419     
   3.80361672607733        3.87223402005694        3.34294479838008     
   3.82098025964398        2.18575110674028        5.78898148231484     
   2.35291057570646        4.35665457483401        5.94008445605161     
   8.04059396759502       0.141998967889894        3.50599453119871     
   8.02985260859634        6.00033484929681        5.86745158864047     
   6.69149394716535       0.561275577115860        5.84132224134658     
   4.60353840148882       0.584302508930276        3.39078142387001     
   4.63605987305387        5.94043691841122        5.19980472969990     
   2.11434458008477        7.64981183163271        5.16613056067560     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.165604664639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.302677965807670        2.08816372891320      -0.626220573457181     
  0.335356125206166       0.968513641812574      -0.797537432898386     
  0.382442184444550      -0.764253107321164       0.129393835645952     
  0.295222136166278       0.492442311733152       0.676861933821507     
 -0.437492492631288       -1.22160072076722        1.06419254409011     
  0.221442095026783        1.50402292155696       0.650052675622345     
 -0.908630793139265      -0.214834598825511       0.244725301557206     
 -0.385168659004091      -0.828291515497925       0.124022797371185     
  0.392483035302942      -0.130520167372717      -0.911303360035472     
 -0.961111600686548       0.618648326535568       0.567522384999922     
  0.781326007173012       0.980690750907591       0.368638833926076     
  0.379323637387758      -0.381157495752059      -0.733818815824667     
 -0.199913248424532       -1.57674372849258        1.91708382039750     
  7.422093295167097E-002 -0.651622084063039       0.846002301981129     
  0.189855535341008       0.410787187937986      -0.838023608327706     
 -2.710989207127461E-003  -1.19084240284777      -0.225134744920735     
  0.594610512626097      -0.176762470489533       0.765110207232373     
 -0.633961864191723       0.341284306797010      -0.149560843507606     
 -9.932590837402551E-002 -0.969935841663320      -4.202763668295890E-002
   1.50565311822276        1.20442691185704      -0.727619587650969     
   1.06661429938646      -0.555911255857638        1.69374812906062     
 -0.872786723005186      -6.981864699579578E-002  0.953527716400427     
  0.470746094990942       0.251523720693568       0.504854982805114     
 -0.783750234427293      -0.738854881796744       0.465559687604616     
  0.288366455680897      -0.681307728455040       0.586156946088205     
  0.553313574154399      -0.700069230947086       -1.62845249215046     
  0.285231426037225      -0.793564102355055       0.245076573570876     
 -0.107614729364223       0.152225189557394       -1.14990199600039     
  0.375672065688689       0.374131559497619       -1.41891394492635     
 -0.473790065655236        1.10656650346545       9.949534741940033E-003
 -0.903767937403657       3.397505544924344E-002  -1.02202359552377     
  0.358010852453974      -0.490898193803836      -0.244718889671445     
  0.722956438748306       0.268517709349286      -0.532712579282959     
 -0.353895000742403       0.530533090077333      -0.829771065481071     
 -0.661774885751387      -0.444870695831932       1.876692050097836E-002
 -0.253073642237560       0.786476183341514      -0.129707458403951     
  -3.09887669784852      -0.446352320669666      -0.467534814548887     
  0.154510915735240       0.319594454875269       0.326975749143096     
  0.325231875844437       0.924631360827864       0.285306829192527     
   1.69812110894221      -0.344351691729831       4.763045611818739E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3662968256294        21.8853780374605        12.4310738807960     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.2925331248972       -6.09541347050153       -10.4822041023408     
**************************************************
     Configuration num.   1043
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.912809909720111E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14172167894816       6.369994694085294E-002  0.163990408040715     
  5.039531125848044E-002   7.89379644813113       0.157219194423118     
 -3.730957084960106E-002 -4.265192269304573E-002   7.93755547156624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26995037540816        2.10336749929263        7.49578690466200     
   2.05389569406109        2.30312181217559        7.44912082724910     
   6.26432469279890        6.03988123135684        7.58248832559199     
   6.57150952425506        2.10045861640870        3.43699352241705     
   2.31239085732696        6.31238210197001        7.26495295934497     
   2.28712474333246        1.77893764660588        3.41040272975152     
   6.61935264122350        6.09605157420066        3.60175812135267     
   2.70150062681199        6.00625091556581        3.42059932595572     
  0.291969188812429        4.18279079741678        1.44521021896284     
   4.34003609754682        4.07441097405559        1.46092128030474     
  0.245915868526161       9.889787616392733E-002   1.31759481706270     
   4.30009266623995       0.307736526617290        1.51140594608732     
  0.303666726318554        4.14684527311823        5.28670686620708     
   4.30895071767813        4.05066723771080        5.40451738420341     
  0.242474340667334       7.695514283794765E-002   5.37661107593256     
   4.38791431750852       0.343565719518368        5.47742461022464     
   7.87341201130950        3.88126705545527        7.62821164019820     
  0.659862521121843        2.27485296156411        1.69836909410740     
   6.35237286861748        4.30166122691281        2.01569455736851     
   4.66779763861229        4.19463771275162        7.60271629278325     
   3.87771696898444        2.20726987646341        1.03607465827793     
   2.43930256007357        4.47442157917952       0.952040517862726     
  0.618150873143550       0.345370504655109        7.31698381165393     
  0.210162564449388        6.15218350189342       0.913952865636663     
   6.46074834382604       0.547779589816479        1.19842187731659     
   3.95974016560830       2.476077072414292E-003   7.57624474211764     
   4.62315274513494        6.24783667005395        1.89177270206440     
   2.22466989979859        7.76007536184729        2.03914771716125     
  0.481811286655012        4.57021022919944        3.38404853186123     
  0.735475738360704        2.13580180523043        5.14331516963905     
   6.40222425598139        3.68042624991475        5.30114307598724     
   3.78141823053203        3.88109367930782        3.34278479906775     
   3.82075675844363        2.14650614589583        5.81816819303491     
   2.32756210932668        4.40401568068457        5.95262238695890     
   8.03019063771407       0.131107940767552        3.47125969072585     
   8.03964480592549        5.97564743969234        5.87478080752348     
   6.71591207974963       0.603243180115204        5.83137366372672     
   4.64450490977109       0.641733980595354        3.39351256452092     
   4.65086830883269        5.92659833209836        5.21929845423985     
   2.16510384934516        7.69330525136662        5.10673318583865     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.220886878982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.361557422114679        1.85713536349403      -0.695298715524733     
  0.415992653608427       0.922281132456472      -0.821103673938483     
  0.382364912007436      -0.724985941562311       0.320806539256391     
  0.265706554500497       0.625684321238625       0.735071196043027     
 -0.512811967254360       -1.10636544673818        1.13652305554675     
  0.292034482432183        1.26577230695143       0.554100958972565     
 -0.942135552542855      -0.424916047478421       8.746669017612080E-002
 -0.700483098012793       -1.02125971189325       0.348257514627181     
  0.413353894344383       0.849431221131625      -0.899873212372268     
 -0.990880842785823       0.804883243721633       0.867189812147219     
  0.747171191616006       0.897741402519710       0.288769596510785     
  0.148113399261773      -0.519444154295491      -0.860011651314502     
  0.403896056455484       -1.98701429174864        1.60290955142259     
 -0.213700523755346       -1.05201509343596       0.892615644597822     
   2.38408907606950       0.277652837516256      -0.936491981771982     
 -3.765404635330771E-002  -1.40886477068786      -0.232400236904181     
  0.461483529463530      -0.351330580772762       0.733196839141463     
 -0.897515640345967      -0.271273221427163       1.164072102269922E-002
  0.113445728658789       -1.31256184675023      -0.185594582291315     
   1.39667735256806       0.915095312322771      -0.434100105310087     
   1.17372105282366      -0.691578904558560        1.36962701777484     
 -0.844688190141530       5.971049450351724E-002  0.701312383379019     
  0.274527146877732       0.293573835359710       0.567430009298938     
 -0.833407268299069       -1.28399047395664       0.609994227931653     
  0.323071251037660      -0.508822894607920       0.461342728756669     
  0.767523755092566      -0.654556925986489      -0.977212032611804     
  0.281980323474185      -3.586893350008021E-002  7.697102691296419E-002
 -0.153706996520628       0.741309972546900      -0.983304772512041     
  0.385379839484164       0.380428379705003       -1.23376453603052     
 -0.508183705414539        1.14736973835992      -0.283027276769589     
 -0.685898879972499      -5.861629452172260E-002 -0.792923759010266     
  0.424831986035946      -0.599310420982512      -0.303741000737993     
  0.750237602694945        1.24155193958103      -0.632657822507562     
 -0.273939207870057       0.130867958845081      -0.965987680514899     
 -0.565797956322009      -0.165852620539059      -0.312601548168196     
 -0.527931454663596        1.27174850742759      -0.168296627538461     
  -3.86113457351435      -0.367656839958937      -0.313571281723120     
  2.935131727292884E-002 -3.379791282721313E-002  0.126514609847822     
  0.395924337016641        1.30392320056524       0.127748888914690     
  0.690965242302404      -0.405214200944504       0.426107112754670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6034168299812        24.2024223471491        8.34200731895419     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.5244572883234       -4.99061422549444       -10.9429744509208     
**************************************************
     Configuration num.   1044
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.912809909720111E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15905054556487       0.106113891873428       0.169105917669015     
  5.120744790998299E-002   7.96387604035761       8.043887494093671E-002
 -3.734270994625000E-002 -4.268980697190896E-002   7.94460576487720     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19281407980491        2.31969072527895        7.49752644378576     
   2.02574072300610        2.45262572271540        7.44939811123195     
   6.32170605830232        6.07715891830977        7.44347314023077     
   6.63880702188781        2.17389379497817        3.34241994890870     
   2.36392320374377        6.37346606935326        7.19017084562769     
   2.29842086496370        1.93348011590710        3.51451690523628     
   6.59314622160622        6.19826986787352        3.56524303007298     
   2.74941237474537        6.03643513420920        3.24459130753832     
  0.163562999990525        4.20771483992532        1.38432537437252     
   4.21218317786102        4.23129001375843        1.45622192269035     
  0.414895288587065       8.155700676857039E-002   1.29562420078891     
   4.48574166880997       0.252893251362612        1.40275641996170     
  0.100922083561098        4.10572244956093        5.38131890839879     
   4.35030101094392        4.08581260137203        5.45546704144085     
  0.166685588703367       6.600205244974597E-002   5.32762920923734     
   4.38526026022786       0.249385862505111        5.37080887765114     
   7.89963572415427        3.74259190624141        7.61870268574574     
  0.822570002390809        2.25656586475404        1.72872552356966     
   6.18233986194416        4.07772629253112        1.94048271185003     
   4.78166897815503        4.47312165772512        7.38042765546721     
   4.15204300274772        2.12099840114004        1.37452490898775     
   2.38322551454605        4.58035032734053        1.10343058584895     
  0.869091135485318       0.466514295739822        7.36085606413423     
   8.17475698222798        6.11354038986795       0.975796915898087     
   6.65587742579161       0.576241741478162        1.16387826154897     
   4.37230759808638        7.76111611780599        7.26810311589047     
   4.62083441525740        6.27198301054694        1.89549619783663     
   2.33486370075316        7.71058497279980        1.59625290709515     
  0.415179067802481        4.69757556959144        3.22100972465512     
  0.576826174772158        2.28420539951445        5.26376484642732     
   6.29100782963651        3.79213644956550        5.05858582862214     
   3.76001429849856        3.82065067562590        3.48331570734286     
   4.06020812853239        2.26743597819293        5.81718603699999     
   2.12758788429994        4.55421766702459        5.69373075158222     
   8.07934264370455        8.04330647552394        3.48521027155956     
   7.94913865813271        6.22370632801390        5.78372202855566     
   6.12391812595367       0.660993431672320        5.67167797361329     
   4.75510988480578       0.706977177476002        3.54893692079333     
   4.76267439189006        6.27408523602471        5.25240445636272     
   2.54127187350942        7.88384894606774        4.97062453780262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.159550685843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04589518255172       -1.40650933041607      -0.696082680012197     
  0.505228004218946      -7.771587170740948E-002 -0.200944158560557     
  4.540828693258307E-002   1.82401472633824       0.369121755653337     
 -0.781159188263867      -0.435295888138880       0.496470073965947     
 -0.260120343277380      -4.262092210303426E-002  0.537710785781864     
  0.961376807167385       0.375928074179581      -0.227449472058285     
 -0.257764323409050      -0.304279647541786      -0.320734503124105     
  -2.07308913081195       5.090299626708221E-002   1.52707871208891     
  0.946195486977107      -0.158554900670714       0.132847232971785     
   1.91904622810032      -0.934257653375997       0.503646922376395     
 -0.767502250784569       0.324995506057534      -0.302115124062783     
 -0.475475191866344      -8.474876898857132E-002  0.388137662623783     
   1.03224006877684        1.12637802528902      -0.579535276429529     
 -0.610808455793197        1.16556855550214      -0.995162897179679     
  0.245942385980093        1.38478789218138       0.123468279374576     
  0.114784089190031       0.432676560144508      -0.380439814272290     
  0.812663341083439       0.681363651172668       0.281219775850339     
 -0.942742843368197       0.652243614084831      -9.758813841887820E-002
  0.155718350292821      -0.196252926382423      -0.608569858000293     
  -1.24864813299048       -1.24096313835665       0.137784010431114     
 -0.186109781500956       0.317635606733156       -1.39458666360783     
  0.190111023434659      -0.128760373814465      -0.744876079037983     
 -0.522879255728092      -0.701902914577682      -0.467859777104687     
  3.177432262722098E-002  0.503651426938004       0.520962646269126     
 -0.649284293097917       0.116385821385370      -0.186503933858094     
 -0.975110348384784      -6.470287477273369E-002   2.01712004917071     
  0.760310918196616       0.346974803882354      -0.429648980992829     
  0.535582040733836       0.258868455849091       0.554393554407694     
  6.744387048640886E-003 -0.174453786802566       0.173191012113683     
 -2.227188703470881E-002  -1.13471292861992      -0.839625843146658     
  0.752293344955189       0.737696772342651       0.517340251775882     
  0.341718817508577       0.783512305241956       0.455031793748761     
  -1.04472851746021       -1.17950747514133       0.567349823021346     
  0.452838467959565      -0.248035294613222       0.526829884703851     
  0.622807433874445       0.178203403610310       8.003408415697998E-002
 -2.178417591175382E-002  -1.01733184244227      -0.126346100029282     
   2.71356849090725       0.145797326073620       0.300656019188614     
 -0.591539764547709      -0.630273240283933       -1.03424369378679     
 -0.257882180623269      -0.972982400152509      -0.969225718447223     
 -0.461805395602659      -0.267023836988511       0.408252077311386     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1683448712366        11.5706751851002       -13.4093314665787     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.59650770006683       -3.49244531258603       -15.9202084013569     
**************************************************
     Configuration num.   1045
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.912809909720111E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16119600653387       0.107724543060662       0.166849637458697     
  5.130813002541267E-002   7.97404500644579       7.297639506550681E-002
 -3.736078123312362E-002 -4.271046588342545E-002   7.94845040415935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17273419738861        2.34065180486088        7.49344570226727     
   2.02963100472387        2.47555342719286        7.45252025570479     
   6.33163066007545        6.08933058829321        7.42743401602248     
   6.64371055292006        2.18094546523937        3.33384650440268     
   2.36989830041522        6.37567134078541        7.19118327010922     
   2.30633674433616        1.95967271246465        3.52655562362803     
   6.58217480680673        6.20227744070825        3.55903757751662     
   2.74622250634331        6.03466078390692        3.23248011631511     
  0.151904537172584        4.23261467068908        1.38197108868005     
   4.21183535429124        4.24629947845556        1.47486247380077     
  0.423677831241464       8.361216906425240E-002   1.28084006348436     
   4.50919813405146       0.239619284523650        1.38656507586748     
  8.514693571636461E-002   4.11977860785330        5.39917492480065     
   4.35083902187218        4.10110980617265        5.45873800337942     
  0.164641565987688       8.167471316545062E-002   5.32600302201923     
   4.39386550813676       0.237682545736036        5.34574743830594     
   7.93573029513921        3.70734211565649        7.56450678285551     
  0.786499050256610        2.23181727527177        1.73855176859330     
   6.17595929199138        3.99557142420876        1.90552613514799     
   4.74415354409937        4.43883368470412        7.37530868319431     
   4.20003839964088        2.11526966399891        1.34332483780679     
   2.36632966233667        4.61001893469817        1.07690986612213     
  0.887661667336891       0.458656849318402        7.32930617913010     
   8.14522725437904        6.09275824262277        1.01216584243980     
   6.64317774987454       0.589432351537390        1.14599606665648     
   4.40238747107033        7.72409895668444        7.27067049619446     
   4.64836286384062        6.32580514609973        1.87050635230295     
   2.40230979411058        7.73686820742420        1.56333680658951     
  0.413979704707173        4.72028520454415        3.22670918630205     
  0.529291393128979        2.22760086738703        5.23625851902425     
   6.31790231031255        3.83205948608104        5.05334718765093     
   3.76841798517803        3.83698137439265        3.54945721492535     
   4.07080571038256        2.27858710406943        5.83580608364770     
   2.10408450717105        4.54220614039027        5.64939301799474     
   8.11811988059103        8.05800490269029        3.50277956046835     
   7.92132840010637        6.22660289693524        5.75428682851244     
   6.09626003065129       0.653611400966945        5.65182308267746     
   4.71919045398234       0.647249844639577        3.56290769760818     
   4.77519480076164        6.31031685553215        5.20265127663692     
   2.57913372574308        7.89788486249070        4.99586365322948     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.202615695976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01467524175903       -1.51677900367675      -0.713256448470835     
  0.477558493969535      -0.268109765285941      -0.315706896409597     
 -0.459740688952449        1.52728009785199       0.264803779700643     
 -0.705628939759199      -0.727505815080824       0.742186418465865     
 -5.962415222184085E-002  9.882698340089341E-002  0.297463344935299     
  0.715991543238590       5.707159551610364E-002 -0.107023896042613     
  3.946618992574514E-002 -0.108317006511825      -0.279649986706857     
  -2.06372858185926       0.504370689395085        1.58471021148349     
   1.07139319568655       -1.08734826260514       0.252016895502513     
   1.86150372223347       -1.12998434229298       8.567350114066138E-002
 -0.475647639778940       0.446678832083426      -7.628474942078961E-002
 -0.649810354482867       0.272285067707931       0.306722661075785     
   1.23086002147054       0.472565526640626       -1.03372892417505     
 -0.637971699793618       0.886972894581447      -0.894327735872829     
  0.231361349552054        1.19101146070852       0.134987051642631     
 -0.316451750230801       0.245589296683790       0.438612627346068     
  0.720384442874211        1.00464079804454        1.07911773752025     
 -0.691981004596519       0.922606374246152      -0.109347792832593     
  0.247082297590383       0.390545384823472      -0.616627474626518     
 -0.784916667202884      -0.522076491582993      -4.979120153411336E-002
 -0.437526578254901       0.360801336571790       -1.11625852987057     
  0.307944344811012      -0.267278005102918      -0.421659818288148     
 -0.584410584873003      -0.843540660432798      -8.973773530546453E-002
 -9.791961847078301E-002   1.17005630940327       0.164640453442265     
 -0.297259671271160      -0.119222617160161      -2.475333507767005E-002
 -0.972290345971445      -3.044939167243314E-002   1.63878111633611     
  0.736122807191694      -0.543828188920599      -0.263779283909545     
 -0.209856156938225       0.185340734125392       0.511612177320071     
  3.454323145733574E-002 -0.278015539448838      -0.207330327466366     
  0.105648044067457      -0.493393330062516      -0.844916503530741     
  0.521544476422157       0.672578681829866       0.408214493060963     
  0.438371900353281       0.763332912105935       5.763856606344461E-003
  -1.08974729113251       -1.23333701237072       0.455140748293038     
  0.385006698419953      -8.831691295293156E-002  0.808003229296481     
  0.428933062314516       1.406186142296737E-002 -0.337363659260364     
  0.108596478935018      -0.589460281171723       9.016736539674279E-002
   3.31976288771828       0.319055134452711       0.409920343243057     
 -0.254401070730833      -4.152104708416788E-002  -1.61317344697245     
 -0.294101639629466       -1.26094312738100      -0.726569871602848     
 -0.898552192376557      -0.347898479753321       0.164743350966017     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3232969302489        3.14889463334972       -15.9242753608691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3027343816693       -5.89062980024802       -17.6190857441763     
**************************************************
     Configuration num.   1046
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.912809909720111E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84743609386448      -0.108623433598181       3.418183461939638E-003
  5.197478083587712E-002   8.09085970062862       9.225983977795421E-002
 -3.684802100213042E-002 -4.212428359174194E-002   7.83936143089003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07588351217361        2.16138380988836        7.08616207779503     
   2.13760784043168        2.28115271982262        7.03951015468377     
   6.11819820680980        6.39251411573390        7.18579455101263     
   6.19725052503517        2.03110283950611        3.22061148218587     
   2.05022557306976        6.26084699840853        7.22545651373797     
   2.39015384375109        2.13452909716107        3.13258450782834     
   6.22887329251198        5.89660668195497        3.10970207540418     
   2.10597329777132        6.31993448745643        3.31551189080653     
  0.311090086549658        4.20374986663428        1.19827642213300     
   4.23952880108213        4.17617089209428        1.13799460603789     
  0.320780000172013       0.244032992090165        1.32209351359759     
   4.34000905506204       0.239212230897262        1.14697808262208     
  0.382080754536699        4.22573669140651        5.14932037411955     
   4.18921948527425        4.24735882113673        5.22215549128075     
  0.242371576035956       0.126979335803699        5.18428895016223     
   4.17826695696375       0.101836924993978        5.11504210372922     
  0.317530374345404        3.81955511680282        7.11518177846425     
  0.459541936516864        2.31610148891966        1.53445115861236     
   6.14006600544204        3.88914680476759        1.70452262309140     
   4.71392485280151        4.22307887745324        7.02341669378595     
   3.91739327403475        2.07390004684285        1.03196216723777     
   2.44305135972591        4.43603629049759       0.890419431650881     
  0.609921979649884       0.372454830786968        7.10949210854225     
  0.307487049814680        6.20518744946938        1.11744781430326     
   6.26384322306131       0.543445537929223       0.870765673749541     
   3.92037643101027        7.93321333221270        7.23928252445009     
   4.73343733046875        6.17367630924757        1.39749075774915     
   2.23437389155045       7.451651847048599E-002   1.69803117540680     
  0.653668357062584        4.58961443179263        3.35742445962329     
  0.731001644681970        2.35439821603414        4.66795169171404     
   6.29729811117094        3.98224749977141        4.73714082030856     
   3.67344674722007        4.27432921424565        3.33942932793886     
   3.80618922302739        2.19908772319135        5.26704902420870     
   2.36507959203825        4.39256219817476        5.85409327430198     
   7.80417410361765        7.70031218161961        3.56686596080424     
  0.140750131074454        6.14528894373913        5.52459234651084     
   6.13958655025185       0.368009800958154        5.49157897803755     
   4.38291319279958       0.201756941729793        3.08017211741617     
   4.61309379747449        6.21749528640686        5.23135170379138     
   2.18442643036329        8.00004452190000        5.13451367458608     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.539660282215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.317322519948437       0.615539959707025      -0.197102712499844     
  0.501735119597087      -0.691293389165911       0.156670358038247     
 -0.528710754907512      -0.227682216667500      -0.636014144750046     
  0.735229773947397      -9.930136662653880E-002  8.527129495317937E-002
  0.717431306675717       0.809002361487609      -9.162361124485757E-002
  0.240672366437063       0.224932373588381      -2.490642479746702E-002
 -0.354883032559811       0.260420892721830        1.64936349296616     
   1.44225554197838       0.153912580258851      -4.359833992150032E-002
  0.615026867507124       0.268031242463390        1.25610650803835     
  0.578614046811267       0.314587147559953        1.27614439893144     
  0.139120452309664       0.317331109710039      -0.280215314901646     
  -2.06099267473409       -2.15510488623957       0.802971758565352     
  5.197210938825535E-002 -0.128862475292778       0.959064063712327     
  0.392087204323807      -5.167428069465693E-002 -0.828925955391658     
  0.232211224178077       0.768770870240171        1.82101828221771     
 -0.564855948385039       1.707230481683604E-002  0.258139137576454     
  -1.96940306317319      -0.351357182667930      -0.954726982491879     
  0.101759100775780      -0.714193098282372       0.345251956524172     
 -0.266354246422223      -0.437452731141058      -0.515990161136862     
  0.906543057093253      -0.204132990452665       0.707322868363565     
  0.628565342971425        1.43403007375445      -0.215117162498251     
 -0.831891415279360      -0.152849825992814       0.166128338892372     
 -0.519795077444953       0.143857619363161      -0.367569943872475     
 -0.918876223274949       0.185015526860686      -0.104201864846973     
  0.112437299222360      -0.642261257205948       0.453862763786470     
  0.552806336443574       0.278769774515803       0.959591982205266     
 -0.304381165960212       0.861805433360707      -0.812145482888129     
 -0.523245008065997      -0.470212763126463      -0.391397938641181     
 -0.293325936875612       0.175777716142809       -1.28373219708092     
  -1.35995275001143      -0.521471171669343        1.09530341779812     
  -1.11320868677993      -0.976257464066528       0.137942499947460     
  0.595028629463659      -0.264705440803471       7.641891800513093E-002
   1.23979029426252      -0.397794862081783      -0.221635381959332     
 -0.419022842709038       0.535980593363360       -1.37907995904354     
 -0.340936626520556       0.482212991403746       -3.15597230744247     
  5.230293296503855E-002 -0.509554182056768       0.726679058289764     
  0.701527941598892       0.760529205663582       0.270738428458084     
   1.08736659909195       0.969228915146745      -0.133066815739098     
 -0.165022743810381      -0.153086262061847      -0.606688208264332     
  0.581515121431169      -0.424210882239461      -0.945786175741829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   46.0701548220684        1.77605409099190        50.5472425048904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.14668108960745       -8.91664562850719       -5.79642282299481     
**************************************************
     Configuration num.   1047
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.912809909720111E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85369137312879      -0.107766442220415       1.548075594877106E-002
  5.199911151463450E-002   8.09421644747147       9.170498345772775E-002
 -3.688502428277513E-002 -4.216658536658487E-002   7.84723382357723     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09714488720602        2.17667456802999        7.12310746118706     
   2.15040734813806        2.26311078437183        7.04669804334664     
   6.10480317629006        6.39740315690568        7.18870912743138     
   6.20580386114577        2.05073919903476        3.22950726408171     
   2.05203163097823        6.26736200379666        7.23395907312629     
   2.38647750502020        2.13907953443298        3.11854835356773     
   6.22060146790718        5.88881520340868        3.13252807767865     
   2.12169127215783        6.32825431946143        3.32164124920124     
  0.313803109390104        4.20103140744365        1.19609554398820     
   4.22267856134929        4.19661598592384        1.13303627268102     
  0.318209584684589       0.246128708926706        1.33041289791036     
   4.37818016148711       0.224484546949017        1.15658739485419     
  0.355685844422189        4.24472791906160        5.16391522973859     
   4.16488524627456        4.22998890649866        5.23016902103308     
  0.244759082151099       0.101452517900613        5.17198526452184     
   4.18054533185954       0.119052962252405        5.10814124779934     
  0.343342701384877        3.85499792340437        7.16116028553085     
  0.442470330260976        2.31098507661687        1.59241984536310     
   6.15887536745557        3.89745945920675        1.69206735022242     
   4.72877890837495        4.19206670381380        7.04488148371595     
   3.96821148514984        2.05623240518439        1.07138041852277     
   2.42044362226985        4.42805026345945       0.889940495782299     
  0.597779395014444       0.346310149168575        7.07704001779579     
  0.289846492778353        6.19218001836813        1.11534235557464     
   6.28614447777703       0.512250797059709       0.936597263934423     
   3.91501524021642        7.98858450222802        7.27932507725879     
   4.70376509573803        6.19873038107167        1.38254234773642     
   2.20401492285357       6.419234902850991E-002   1.72754299599839     
  0.632375605431400        4.61768646557254        3.35532338054710     
  0.770371616619292        2.37228143776186        4.64324875005268     
   6.30905967063378        3.96336082549336        4.71648758736923     
   3.68912608410296        4.28603714461270        3.33849053382273     
   3.76006973366412        2.18240134664792        5.31501253935904     
   2.38720068768884        4.36064776914089        5.83651505319562     
   7.85808484824470        7.71044349925685        3.55142556296631     
  0.141531535854535        6.17247380938644        5.52855412488233     
   6.19448445841913       0.372482130048849        5.47562732691120     
   4.34303960600307       0.176034968364410        3.05001259939636     
   4.61478448328006        6.24757374433280        5.26187519754898     
   2.16739246259018        8.01881990373622        5.11498594964230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.316100950935     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.199840052067986       0.254166379259041      -0.121451636950646     
  0.411266014411842      -0.725932988965913       0.133220926701135     
 -0.353186692238841      -0.167322178593098      -0.479930668142229     
  0.780032726401975      -0.230254879765437      -2.569283928458151E-002
  0.645182926713284       0.717828331332395      -0.126341798048823     
  0.367411485423656       0.104760814261431       5.998619599595909E-002
 -0.243393087497815       0.404186368894335        1.27525876484398     
   1.30062412253674       0.148618155890884      -9.219558437471380E-002
  0.589385152675194       0.441469530317975        1.74333729317905     
  0.860377419553165       0.113508766929048        1.43654855204093     
  0.210218222368761       8.767594316869995E-002 -0.296824337269151     
  -2.50463572917786       -1.99982061866134       0.814793197027205     
  0.711648528989021      -0.398429745282663       0.586422237607932     
  0.901461006038006       6.460605394934041E-002 -0.710404728865330     
  0.258271147856613        1.07572807018495        1.58468789705030     
 -0.421019375899215       1.786559429512296E-002  0.446433575772040     
  -2.03264939003982      -0.550509437906918       -1.39949637927422     
  4.222156555965716E-002 -0.500292436181614      -3.287203713035501E-002
 -0.527370077285128      -0.303087832437074      -0.474495646780785     
  0.814287360344951      -0.105211759646343       0.325687431437992     
  0.500307368288580        1.62654235223349      -0.362390747411974     
 -0.592317681777246      -0.186321714769404       0.176448446791919     
 -0.448108861442302       0.304763968009155       0.322771594984476     
 -0.801458018499865       0.205399053686814      -0.259487815137066     
  0.253813216208664      -0.354405814311472       8.092969348641943E-004
  0.572139107359328       9.270915910064274E-002  0.269349041433300     
 -0.105864664609364       0.661368907938175      -0.700228696575112     
 -0.466278405026488      -0.348795351132680      -0.738181730269053     
 -0.281370093484827       0.228851212391760       -1.27685619181366     
  -1.70182484938605      -0.363628187232714        1.46891343652029     
  -1.62682148147488      -0.849103528962768       0.353722286285022     
  0.616727055742496      -0.281480798074608       0.123827162159602     
   1.58393139813647      -0.462990939103663      -0.558043403075696     
 -0.749974500699517       0.963309276019558      -0.917274669105782     
 -0.675656958319309       0.273463755118177       -3.02580101480794     
 -4.546647721249833E-002 -0.847332936133169       0.739075455210832     
 -5.606508534098986E-002  0.912314826344474       0.382787337901151     
   1.27661870056220       0.918261053663883       0.714951075715198     
 -0.215784403390871      -0.363504006529549      -0.604133936310352     
  0.964058541236767      -0.592187179305073      -0.735397617382674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   50.0775123093415       -3.32710237058264        47.9206914218148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.09603923047522       -6.66302076569895       -7.74405791873314     
**************************************************
     Configuration num.   1048
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957382874592874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06281411408215       0.101151687351171       0.126277755637533     
  5.143062495236205E-002   7.94141875942640       1.427311837744624E-003
 -3.789009613983019E-002 -4.331557331182347E-002   8.06106135996358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39969692102566        2.32334011325513        7.61028283140371     
   2.42646989467586        2.11817449928500        7.23989075887003     
   5.96642916632142        6.32661035811375        7.16315500355235     
   6.53066769270261        2.17993575711294        3.34444462047654     
   2.12160893481103        6.27290195041287        7.24805054834692     
   2.36035014182506        2.20851114588545        3.12574794317900     
   6.29891220002021        6.09098741124458        3.41337000018067     
   2.48915727452773        6.16209170737874        3.33840917799084     
  0.341817601408221        4.16596452649277        1.19598909964553     
   4.16805598734457        4.30846165491779        1.16517319272489     
  0.114488297601580       0.179403450617034        1.10913209251125     
   4.22262577620361       0.250306214763036        1.22889665644524     
  0.370819395040451        4.29148898127114        5.20776792869888     
   4.12379810995502        4.32657553447746        5.25780124525300     
  0.182602661606911       0.260107721350521        5.35785264913866     
   4.27003271602808       0.437542529525761        5.17974940611680     
  0.219322938167525        3.65537401282022        7.07265156133794     
   7.97781520606676        2.30965355819874        1.54062644828254     
   6.06144163624960        4.08198888369417        1.60137116876661     
   4.65472161890826        4.33242979949128        7.18826234203801     
   4.24231686260964        2.02976304300886       0.720788247171592     
   2.34491009488098        4.26152502420392        1.00348388178757     
  0.550386647322508       0.376709459320305        7.41981309948062     
  0.233747930192497        6.07041549133417       0.840424232038942     
   6.25334427450485       0.212855521575462       0.764491156213137     
   3.88231375099913        7.85077741778413        7.15870646211998     
   4.58245777766494        6.36852131192519        1.80320993128304     
   2.24518033530374       0.296312970344305        1.70082949771063     
  0.685670181841176        4.56814698806237        3.23381174084255     
  0.428292144448586        2.30930291574696        4.59139688397778     
   5.91440427574926        3.86751611710235        4.94366349137660     
   3.83120494412243        4.05015450340511        3.32395794448830     
   3.67700688109369        2.24714595489457        5.44007949897609     
   2.30253902235772        4.82185589709478        5.59817608610164     
   7.55730685926676        7.94796739532718        3.18167344417689     
   7.85117330434004        6.29519331856154        5.61591636097596     
   6.21592450418991       0.727669252831475        5.87080591541039     
   4.51527555104279       0.661469997327699        3.27326289827797     
   4.57983507193140        6.42287964055814        5.12953444662294     
   2.06730922230788        7.88392116684301        4.80949052929074     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.930188009399     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.744936913070648       0.442780983854244      -0.609951302808187     
  -1.12867572049372       0.455824743813126       0.644596135524043     
   1.14340986110381       0.497539406056476       0.650811010804674     
  -1.72213720213888       0.535316986571742       0.505371551575129     
 -0.835257927226162       0.146696185993300       0.803107903896586     
 -0.185076085072383      -0.204730341296295       0.677014667837459     
  0.289307193388186      -0.589444847976265      -0.874451062772944     
 -0.506662794370610       0.374978225455462      -0.886850311578762     
  -1.18445917282496       0.680412338279569      -0.383895696198301     
   2.78582543435768      -0.510017912980213        1.10303792115314     
 -0.464865055144035       -1.19968655571342        2.28744005974901     
   1.11304135131946      -0.563278098051729       0.606528484149749     
 -0.856795501496129       -1.48705346036689      -0.438973798707144     
   1.60886352595310       -1.34255447029852       5.040937734840868E-002
  -1.05189348040525       0.254892263618918       -1.25464704482865     
 -0.292320120885772      -0.937030952881397       0.636964831854532     
  5.298424145853726E-002  0.427469726751233       1.466714978272738E-002
   1.60764665384729      -0.112183226149541      -0.288593431878073     
  0.515499424100378       0.302465900515727      -0.222039478545616     
 -0.835695055162844       0.455946906910657       0.980392456570212     
 -0.532554188888015        1.48334133267996       0.454606658890908     
 -0.411430198091411      -0.122656692320830      -0.798755652014639     
   1.02164054663455       0.547467572343705       -1.27386074316567     
  0.178161679154242       0.383509817050856      -0.230990314387183     
 -0.104290330425419       0.320925975512816      -0.254066115444239     
 -0.391964766984079      -3.634003094998133E-003  0.432206585325677     
  -1.57658698786791      -0.482225691532028       -1.10130736988041     
 -0.751912948975034      -0.496741152731624      -0.638715779012427     
 -0.622986915390028       0.100104932676696       0.688521011797105     
  0.431413332465424      -0.397048661235734       0.937707490548517     
   1.29251202983555       0.875378439531749       5.622453914708123E-002
 -0.509936963503452       0.464230724721228      -0.522858424335396     
 -0.147579646463861      -0.307214507554746      -0.586936948223507     
  0.235685827172732      -0.466255919437717      -0.657017927999633     
   1.32617838777079       0.389446186941569      -0.490982035587260     
  5.859130373430349E-002 -0.356437053568403       0.295619377804208     
   1.04576867871723      -0.400155490660802      -0.713850731821990     
 -3.411723011027646E-002  0.548229933666103       0.454404421866372     
  0.125705044303586      -0.129884659866860      -0.899056969748438     
  8.425487911454635E-002  0.413395010440444       0.874326138634971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9724556260825        2.91775772360175       -2.75526332184315     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.44781356059600        15.8166304516583       -3.06295901442649     
**************************************************
     Configuration num.   1049
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957382874592874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07410777655026       0.112344036818154       0.118444876614427     
  5.135887513352471E-002   7.93160954898680       3.188009859880651E-003
 -3.792951285285027E-002 -4.336063409806246E-002   8.06944720678398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40481812396498        2.32869100243034        7.60632991164414     
   2.42380812681059        2.13335127045216        7.25196711876054     
   5.97447340901470        6.32808361906960        7.16978149005677     
   6.54343919309357        2.18286543757763        3.34503716011579     
   2.11852358189487        6.25941850608744        7.24729827475945     
   2.34935232219442        2.20865466698921        3.14011184299462     
   6.32367517350234        6.11163050586302        3.40345367563829     
   2.49055172215239        6.15259087658417        3.34021313693697     
  0.341830149066038        4.14456928099127        1.20127798102192     
   4.19297129471251        4.31563572759354        1.17180372436838     
  0.112899766736864       0.204188720306774        1.12716748707012     
   4.23040815270137       0.240495963021435        1.21984208933989     
  0.385385337760102        4.29385432788395        5.17069201560253     
   4.13573608594696        4.31725176466245        5.27296028119288     
  0.167743816288964       0.262831096094573        5.37214232127435     
   4.24618474995863       0.436008694445776        5.18360751881630     
  0.191137523457082        3.63878029524013        7.06284406782898     
   7.99125711369364        2.30980411123955        1.50245219554335     
   6.06069590673722        4.11565795174958        1.54845256266021     
   4.65441473308509        4.35228367974649        7.22530303388368     
   4.25353344176024        2.02360428233493       0.654651871002207     
   2.33460896341197        4.27477170609369        1.00573564260987     
  0.613006803079173       0.371631148529283        7.41102372775006     
  0.222916536122382        6.06951657803100       0.829116132489152     
   6.25766831213198       0.157970440059859       0.780979259908452     
   3.88118730390974        7.84463406076312        7.15963970444969     
   4.57930899732237        6.38672638290045        1.81194732995842     
   2.25387991188024       0.304323508438662        1.68739223630710     
  0.649530020647750        4.56893117256248        3.23446474414492     
  0.422964416650452        2.29220558021762        4.57997801490759     
   5.91988095274255        3.88721848851619        4.94564094182424     
   3.84385978624195        4.04096327768983        3.28974938836105     
   3.71429291666302        2.24768340423795        5.44601707094448     
   2.33047291927584        4.78766624789993        5.60852123773786     
   7.51847124151250        7.96354396731528        3.21303701953365     
   7.85828025443285        6.25163334728285        5.58869749918291     
   6.21338692281908       0.746758556610482        5.82025104044808     
   4.49321444618532       0.713440486801270        3.25064365023581     
   4.60894215995143        6.45870715927856        5.14179608004412     
   2.06430757869930        7.87273344301529        4.81977540903754     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.942085487746     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.844433199031393       0.468571106382946      -0.746483348162961     
  -1.05979212179060       0.452832925811097       0.494764185901539     
   1.22265328256211       0.241824010319012       0.553784427800964     
  -1.99213274242296       0.837557842935423       0.555685782460483     
 -0.821256552978710       0.166401573548890       0.963029485536490     
  0.109909588402980      -0.245003721353075       0.512363994656445     
 -1.838540233717982E-002 -0.920096323421805      -0.774309495882807     
 -0.373496037438386       0.345380062529408      -0.963192139574393     
  -1.20747375990070        1.10494091167654      -0.664986959387284     
   1.93390561156442      -0.526213268053292       0.952190796494903     
 -0.191816599636158       -1.66269909369972        1.43676591915298     
  0.994919755389330       3.070668165956605E-002  0.509502693905308     
  -1.11586218684436       -1.78688388663094       0.172214792707315     
   1.81420377106853       -1.23861137493305      -0.198950448138939     
 -0.916879666297991       0.147114285325290       -1.29245849907355     
 -3.359208693357699E-002 -0.669940153065644       0.487295074074412     
  0.206273716231633       0.500945588027101      -9.181874507509209E-002
   1.39228738261985      -0.139129305826718      -3.129475710596234E-004
  0.836469002400997       8.294889558577957E-002  1.450488064185459E-002
 -0.828104639345042       0.428873376272250       0.700090850908706     
 -0.386322023115793        1.24408242263073       0.738518930495362     
  6.996405422370776E-002 -0.174072272819610      -0.747984408789787     
  0.447983696660799       0.481620263983864      -0.738435242529582     
  0.254559184526198       0.322156424666070      -8.412408814260335E-002
  2.315834120828608E-004  0.771117699511727      -0.399118818916057     
 -0.375158137447533      -0.122679350112151       0.556637954592960     
  -1.63761523510534      -0.729163985521335      -0.907062304010209     
 -0.856735414848313      -0.463027712209106      -0.460915200637961     
 -0.406307775355403       0.137219389509043       0.524604847420442     
  0.490852317857765      -0.188912450444502       0.900445738344448     
   1.27583311806404       0.758745152704374       3.555141466379921E-002
 -0.540612298830667       0.528854403010046      -0.283135515638228     
 -0.376926167243300      -0.260701529332565      -0.481334572854147     
 -9.540969189026947E-002 -0.401352292778621      -0.753365900559066     
   1.76767761907489       0.555869511472816      -0.667205768177452     
  9.720037386217416E-002  9.956716349563657E-002  0.380842354390044     
   1.12203153441708      -0.380726387720166      -0.377895224013775     
 -5.599740456522929E-002  0.422564039763486       0.498340307674439     
 -2.843713253814743E-002 -0.572825275057709       -1.10567134936412     
  0.135905364294379       0.342110662614429       0.743790780566555     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.6637331529737        7.67554601575056       -10.4934719134593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.83284463373866        17.5055069726691      -0.458867128303465     
**************************************************
     Configuration num.   1050
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957382874592874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08531229398248       0.120417770643381       0.112783380476849     
  5.129463269198278E-002   7.92278742794202       4.709957262743508E-003
 -3.798122599365254E-002 -4.341975203572001E-002   8.08044910024888     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40863570285541        2.33372409493277        7.60554772991276     
   2.41898677450139        2.14820936923417        7.26826455399450     
   5.98350572946410        6.32905102657958        7.18099511833514     
   6.55289588494547        2.18456926896160        3.34920249821851     
   2.11402748132488        6.24609442173781        7.25130770091311     
   2.33757167189741        2.20712141969960        3.15729182208947     
   6.34882755787730        6.12895016018233        3.39503336592008     
   2.49224610321398        6.14330474731546        3.34169112613768     
  0.333684006504967        4.12688100521832        1.20481144217527     
   4.22512313105888        4.31845333527299        1.18434950908337     
  0.112989562085910       0.220780747602511        1.15289629753408     
   4.24371614584342       0.230704171442017        1.21731582880180     
  0.394291012763516        4.29022828084791        5.13581825760995     
   4.15395336499758        4.30140607250292        5.29121359214005     
  0.149355170784599       0.264014054163233        5.38091154086131     
   4.22049054329615       0.431032041259712        5.18998174734334     
  0.166948688875633        3.63110594112747        7.05334728818863     
   8.01942725436481        2.30789123817408        1.46897453763758     
   6.07911877938885        4.14542673587376        1.50027772908163     
   4.64587936302110        4.38131080421025        7.27319296685328     
   4.26288818684450        2.03656758155779       0.596973377046841     
   2.32582769459864        4.28532642697272       0.994842347783721     
  0.681501844297820       0.373895595272945        7.39292088565523     
  0.219906615664717        6.07173099245206       0.812632985913104     
   6.26138977146373       0.113391448578081       0.793970445364526     
   3.87304524771952        7.83666471808102        7.16945931424312     
   4.54803643894263        6.38691629817780        1.81174717576549     
   2.25604680470164       0.303070190070171        1.66764300609390     
  0.606183627253396        4.56975195551175        3.24258693600815     
  0.426823906414107        2.27381092163795        4.58025341118181     
   5.94172779089473        3.91654330491002        4.95202057938594     
   3.84889200505003        4.04034776504266        3.25359196380095     
   3.74411141384418        2.24830810154778        5.44451654112719     
   2.35944279292761        4.74293250170759        5.61128964411910     
   7.49671247402038        7.98176765533712        3.24560260554957     
   7.86837559220929        6.20685053938020        5.56866811357704     
   6.22445443695581       0.751503553116504        5.76875943333998     
   4.46990563337608       0.767738460579034        3.23854869069104     
   4.64111668416313        6.47710866276580        5.14117717027328     
   2.06047364771622        7.86918859590401        4.84206048072935     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.062308679022     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.847801058714363       0.473856759336224      -0.869144333603157     
  -1.03360062701515       0.446470880174345       0.352991182812918     
   1.26241809568118       1.069298125016563E-002  0.420818308599298     
  -2.11866207541271        1.09941900448970       0.605847824135781     
 -0.787578817894662       0.108634994975989        1.02778727231285     
  0.378021814712144      -0.295021240798118       0.297153844289178     
 -0.307589204693922       -1.16254120903038      -0.720295450816536     
 -0.290820009898924       0.321937744790472      -0.998632571804377     
  -1.08091327044641        1.44013117652429      -0.872913095186355     
  0.946436625942963      -0.558553126224367       0.728989852599257     
  0.211182595282829       -1.97615380931605       0.566887914362544     
  0.708133212740614       0.681406889599158       0.321945142420259     
  -1.25691168494419       -2.05963686886370       0.874328764096574     
   1.91191326457473       -1.06500549657722      -0.374462517357326     
 -0.640664365139300       5.125986482666518E-002  -1.25188292117175     
  0.198787153054410      -0.450382548844530       0.416255319405081     
  0.268384191933017       0.509463154246782      -0.143091333543339     
   1.12001964208839      -0.184473708745650       0.264793880244963     
   1.10511120378056      -6.073239392371309E-002  0.258399371593888     
 -0.735271094828452       0.378568267341851       0.319625106841627     
 -0.175039819081026       0.809292505886022        1.05267201632831     
  0.442772602681604      -0.230605599079619      -0.609374735866986     
 -0.126665077859455       0.403308873775807      -0.407927052969294     
  0.247829122919964       0.328623925206526       6.955063611628551E-002
 -0.144925857653717        1.07601146586404      -0.400536485843506     
 -0.230967293743357      -0.208858596697861       0.532289762271968     
  -1.44231200842892      -0.804635644881405      -0.622321822315734     
 -0.711812911081772      -0.362737868036210      -0.215790340883420     
 -0.195606650121569       0.175423338055538       0.163490126609441     
  0.425608851468247      -2.311440445601433E-002  0.787530718551065     
   1.17417264534548       0.573236392834553       5.340267775497422E-003
 -0.464001849387530       0.502832069411790      -6.126317336463722E-002
 -0.491064545688750      -0.193803397825842      -0.341088529524678     
 -0.449098818020953      -0.259000269800405      -0.758134577420248     
   2.01198144048185       0.602534107944299      -0.635277849203988     
  9.486072856685354E-002  0.586045358736763       0.437127019908213     
   1.14861965239247      -0.287188321335375      -2.211587419136490E-002
 -2.688476366073136E-002  0.206832044978354       0.419047053694960     
 -0.201153469021585      -0.825685870171932       -1.17110872037329     
  0.102058805764630       0.204632573464327       0.541666966159063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7531606602835        10.1697003519339       -17.4191640478675     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.39761862955161        18.2377850794965        1.34712750795108     
**************************************************
     Configuration num.   1051
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957382874592874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09479989209763       0.128652091009349       0.109597562990380     
  5.124017091276088E-002   7.91612324048102       7.131356945721222E-003
 -3.804046410815344E-002 -4.348747244694100E-002   8.09305192062830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41008532082091        2.34086471400377        7.60782916574392     
   2.41106349936933        2.16370404335253        7.28584181846362     
   5.99326560448806        6.33111571288655        7.19723691205201     
   6.55690877128009        2.19061811031711        3.35698245794114     
   2.10850406235927        6.23436391448346        7.26034675489535     
   2.32470109722918        2.20505589291738        3.17657668489657     
   6.37154804793384        6.14544039670385        3.39030850424748     
   2.49273841222424        6.13653251900154        3.34364239646188     
  0.319343772095141        4.11475564847792        1.20406438657620     
   4.25876309380783        4.31998965256209        1.20470850434779     
  0.114273200758129       0.229180107009299        1.18171121272552     
   4.26008566998141       0.224741244114698        1.21954007423625     
  0.395785698048406        4.28067259356632        5.10446741434942     
   4.17706524120759        4.28321517227137        5.31119158004067     
  0.129489439932484       0.265754558266228        5.38485320252313     
   4.19507713810681       0.421963225467884        5.19778866691510     
  0.144461701925601        3.63530734117602        7.04039976237652     
   8.06121557380233        2.30277432741855        1.44204053115985     
   6.11331612848606        4.17450578676440        1.45723304323332     
   4.62806436143374        4.41759370112738        7.32710500762655     
   4.27278293593885        2.06153006787044       0.557950623240472     
   2.32399176647739        4.29307101015415       0.978694881472462     
  0.742861513205645       0.385335307236336        7.36691030308127     
  0.222704389822164        6.07554484869917       0.799554825192347     
   6.31314686693342        7.99943586010325       0.807909819345888     
   3.86298066682989        7.82569999094831        7.18517098634536     
   4.49431723092069        6.37058253944844        1.80338252552123     
   2.24959983763154       0.294514700595896        1.64705665696292     
  0.560201510179039        4.57327506540924        3.25340303284960     
  0.436155723634786        2.25335312293726        4.58900373416042     
   5.97670614259659        3.95714960610782        4.96321252747538     
   3.84592761644114        4.04819002534268        3.22105919067811     
   3.76697531497597        2.25337802281592        5.44169883435387     
   2.38338764777011        4.69705766540486        5.60604742745958     
   7.49641283258921        8.00959504447231        3.27692312359104     
   7.87694835925104        6.17104098744371        5.55964374525329     
   6.25160153804896       0.751729900963393        5.72224456519787     
   4.44535601947662       0.827541553794410        3.23851455855914     
   4.67024464459842        6.47931677206401        5.12970070902371     
   2.05696895149894        7.87158015194534        4.87487433899239     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.268382764298     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.729542042261147       0.460865822821750      -0.962354092881924     
  -1.01990631304103       0.436269456485950       0.218202232446924     
   1.26936461727861      -0.206421593306825       0.225945659082531     
  -2.06942375432262        1.26892504068824       0.634591960798418     
 -0.738556654839863       1.175033738129274E-002  0.969135154384680     
  0.551259624804424      -0.318715386785658       8.892238688385841E-002
 -0.452022459939938       -1.22119568564460      -0.658436917729082     
 -0.292220925894729       0.298048439265638      -0.953903144319938     
 -0.851327767040365        1.65351016182521      -0.993397371385251     
  0.103091199154945      -0.603605254126388       0.435940571947642     
  0.567328328627754       -2.15522201237918      -0.114122364522890     
  0.296728485122400        1.12530811283362       0.158312773246858     
  -1.32280013398364       -2.20213640134638        1.63688454858530     
   1.83722324494017      -0.802391004171635      -0.473293636454007     
 -0.205268175875413      -6.244364666215056E-002  -1.16723208818701     
  0.387559137846062      -0.240395411351370       0.402197794102955     
  0.272781351063930       0.429538327459111      -6.233303647864354E-002
  0.794326856743981      -4.517547444336865E-002  0.487178397101543     
   1.24329732400312      -0.159023435396917       0.494801988139800     
 -0.584409883091144       0.318165241298668      -3.976170776658442E-002
  3.297018100600944E-002  0.372784001736971        1.28862876972774     
  0.533478146697631      -0.302821525508757      -0.432814812198784     
 -0.618988420137900       0.289928059718508      -0.368177544797500     
  0.205083235615065       0.307182405511690       0.198665867431706     
 -0.230073410491710        1.25518386112122      -0.276496666733417     
 -1.703120851509539E-002 -0.217885007188296       0.452698890896269     
  -1.06137291096949      -0.607023063719673      -0.346757028075192     
 -0.500105026151027      -0.238185607955392       1.008389089493184E-002
 -3.961341440901295E-003  0.188576064260060      -0.378971892396467     
  0.294395702230528       0.189336862751304       0.617156183808271     
  0.983493585757520       0.326040353727938      -4.085100567353180E-002
 -0.285905440322481       0.402806826784444       0.100699740090507     
 -0.493571881810517      -0.203783975849074      -0.182702733684370     
 -0.702144983471391      -9.110521711585956E-002 -0.710775050050290     
   1.98527387695926       0.437403557553432      -0.436518441946827     
  7.957312626845868E-002  0.998824143750712       0.448026038813136     
   1.03511515154716      -0.152656340941829       0.353706041649862     
  4.224479954003233E-002 -0.112869620180960       0.232037715919112     
 -0.375640379466737      -0.857581112917085       -1.11849807867698     
  3.888727583808786E-002  2.807716378137201E-002  0.261010095354751     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.37038176199948        8.05467429653211       -22.9247975186035     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.19617546124695        17.9147418552387       0.781610139440408     
**************************************************
     Configuration num.   1052
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.957382874592874E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10318811220607       0.138469729778121       0.108528775417442     
  5.117917635517111E-002   7.90997142850066       1.166427924882655E-002
 -3.810321175978617E-002 -4.355920492538452E-002   8.10640138979184     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41050535115102        2.34924677674071        7.61340372415811     
   2.40071450178208        2.17997721134345        7.30474757844305     
   6.00263663651204        6.33381224924892        7.21579013994081     
   6.55757930694526        2.20129341055350        3.37021598185802     
   2.10278024959776        6.22414501658024        7.27395134890368     
   2.31307707651936        2.20373870774189        3.19753694847802     
   6.39227041958942        6.16062344027184        3.38951894497728     
   2.49092443007603        6.13137983584302        3.34765859437936     
  0.301996534403830        4.10786727399944        1.19942933492663     
   4.28966023136216        4.32113833255415        1.22909666493530     
  0.117349119952475       0.228368999659679        1.21124209296097     
   4.27862299146144       0.223599050400851        1.22337366585049     
  0.391872368968726        4.26494724836821        5.08223680697948     
   4.20721904256926        4.26448483486815        5.33211318366118     
  0.111934092934276       0.269655711495365        5.38154976741132     
   4.17027051440077       0.414202422447235        5.20753199973297     
  0.123552374585590        3.64526536775646        7.02523563430445     
  1.128167321014095E-002   2.15696515846153        1.31853570851166     
   6.16264572706228        4.20230426675166        1.41923499860771     
   4.60170829820693        4.46071830716478        7.37887354371051     
   4.28434089659603        2.09238563709227       0.541025386843979     
   2.32638637748602        4.29847799502909       0.957991730697940     
  0.789120852694179       0.399395912203536        7.33530555210034     
  0.233129140241086        6.08082478644102       0.795423252455114     
   6.30931651947624        7.98296660887535       0.818131651722778     
   3.84725626034237        7.81064347093573        7.21182484001501     
   4.42237624291800        6.34216025979280        1.79041459619088     
   2.23614255244592       0.279103917084332        1.62598241569695     
  0.508216248836500        4.58486878088637        3.26021157825319     
  0.449453100268716        2.23531649299392        4.60506820504082     
   6.02381952816829        4.00664855670411        4.97708666780032     
   3.83896557659769        4.06128917060621        3.19391909191009     
   3.77945966984146        2.26382907024848        5.43898278815472     
   2.40256999739239        4.65161122539697        5.59318937677037     
   7.46979902952169       0.134454995961496        3.29273323003593     
   7.88488766393174        6.14989790653433        5.56224990878928     
   6.29359490253221       0.754303884535795        5.68585467706252     
   4.42004167000580       0.888708347640267        3.24858078350177     
   4.69478743248969        6.46484855743019        5.10004845035772     
   2.05418792782199        7.87634761523651        4.91109276100357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.495928046788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.505179556942587       0.437827826814983      -0.988419413962794     
  -1.01001977420072       0.416655236193728       0.128193373726114     
   1.26153399305618      -0.367416009782195       1.160882163443690E-002
  -1.89186069493123        1.33966529893281       0.621780473827343     
 -0.692720694194397      -0.112301646034977       0.833324113042788     
  0.618651213894105      -0.338520688755769      -0.108213579387180     
 -0.443385946211853       -1.15216806861824      -0.574991110628402     
 -0.364361036231253       0.283347218516130      -0.855826660634987     
 -0.549148666820719        1.73969517189126       -1.02598334817489     
 -0.471313789846264      -0.633404697720703       9.214141792547210E-002
  0.861494388587806       -2.21420144381600      -0.631157421583440     
 -0.227599038917479        1.28152979295033       8.293829657809046E-002
  -1.35916540174227       -2.13793675511674        2.24593916492810     
   1.54363553525405      -0.449426256761719      -0.542457911299215     
  0.355043411828135      -0.217529680360494       -1.05480774783048     
  0.515541474865063      -0.169597024230820       0.363582681187233     
  0.252880466693290       0.292288217642594       9.040668858694870E-002
  0.444539226176285       0.214133043171732       0.611133538769788     
   1.14001150388584      -0.200902456903076       0.662921526744402     
 -0.395858455182662       0.244860257512650      -0.266426222135854     
  0.175986040010943       0.106484812040233        1.35278193184060     
  0.416878434002218      -0.405617430513936      -0.258312881649573     
  -1.02674085483015       0.177185258155639      -0.163370213855990     
  9.858407456958193E-002  0.284932084986523       0.260429883656596     
 -0.172143803417293        1.26049452581240      -0.128656218964200     
  0.277413822997058      -0.141935021672968       0.221366958394546     
 -0.522051985956613      -0.251161979549223      -0.171659077250058     
 -0.302429239344278      -9.564738152133634E-002  0.197067225682524     
  0.168030669861988       0.158563806685928      -0.823754882786278     
  0.142463470596585       0.427613585244395       0.424109937221903     
  0.712982387921299       2.666231006820655E-002 -7.807087381632173E-002
 -4.615593179714706E-002  0.235229326405470       0.181868162922762     
 -0.387088678804547      -0.294484429650874       7.572321453449374E-003
 -0.776164653846097       6.437952871250842E-002 -0.614359657955999     
   1.79220586649337       0.147741622304243      -0.368229129374973     
  7.044863708425070E-002   1.25032385157377       0.422948720193066     
  0.588045697725077      -7.800471251489934E-003  0.669154662513877     
  0.170395927741567      -0.459466368524223       8.154722389486824E-002
 -0.549027653753432      -0.605902046269236      -0.862460967614714     
  8.748343266735507E-002 -0.138869242545285      -4.873176984934986E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.95970639647528        4.58284973021702       -27.3168800659998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5021075592037        17.1423353955291      -0.359058498408448     
**************************************************
     Configuration num.   1053
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.940561446888201E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00731519064454      -0.321787338374557       9.046848225266167E-002
  5.186252467413628E-002   7.94909256974969      -8.049083205590865E-002
 -3.758713678445509E-002 -4.296923325264689E-002   7.99660720965592     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06556848731459        1.99432053490326        7.13573200277783     
   2.23772431088156        2.09205294751530        7.02644299919750     
   6.18843460548965        6.15177700613444        7.11814312571037     
   6.01405637948994        2.56236899632403        3.18012064197027     
   2.10432952783974        5.98545822047560        6.98762339444538     
   1.94086266999735        2.48669138682549        3.06614170333558     
   5.98861593979852        6.36378643936107        3.00311767568650     
   1.95578393583230        6.55257725592141        3.11319741063811     
  0.182688358944296        4.45890683142619       0.967926445133526     
   4.01504119365474        4.24315137374765        1.08188901489564     
  3.191435980764532E-002  0.387478116644830        1.08311721150468     
   3.96184140531193       0.361515638501822        1.22176161532175     
  0.171803939398388        4.31031575756278        5.08692954749413     
   4.09881523264562        4.29648962468224        5.06181055871391     
  0.106033255868230       0.269917364204049        5.08205757856687     
   4.20424963725679       0.323369497601883        5.00570796254253     
   7.71925249262855        3.72203438540428        7.26802684096165     
   7.89335031165474        2.12721954810086        1.49250776398703     
   5.96555865333082        4.43778962753601        1.45226952648698     
   4.29765785227637        4.57335511619309        7.08098996342780     
   4.32345859492229        2.27096339494098       0.674657439058425     
   2.13155751516723        4.11878975952206       0.843925042866785     
   7.93431164768502       0.408753791463735        7.30513309131682     
  0.241707518849538        6.38594834427227       0.721280456253951     
   6.25448455149546      -0.201912245458100       0.856706286613376     
   3.50979563775227       8.273731671313941E-002   7.33776456286343     
   3.67286633609954        6.31468631501949        1.56809269913171     
   1.88312649580809       0.516400875056780        1.38689999431517     
  0.351735296559827        4.68794259963001        2.94409543047367     
   7.81992441502837        2.21711809598012        4.84073062192306     
   6.04400726999684        4.55049750170889        4.89975042874476     
   3.98769847619259        3.89579105298297        3.11200381341401     
   4.44536567813039        2.17840342524835        5.42323756183792     
   2.14892189114158        4.09072555665069        5.24942204289282     
   7.90893169905685      -0.223649261663085        3.17293873214934     
  0.196844999961738        6.26738344401758        5.49207799866373     
   6.22648477159823      -0.142490347605352        5.21945819937543     
   4.41830180604276       0.795627056416489        3.05270680947812     
   3.81470143190199        6.37070437265068        4.81403274048450     
   2.10263296082516       0.494882341366722        4.94234347658928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.878269760215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03185169077195       0.393905368565696       0.397709605619496     
 -0.173971310982128      -0.285434253310038       0.466066571140246     
  0.276377206269248       -1.37706618798489      -0.836243558434471     
  0.581296973705913       6.510679847479527E-002 -0.580698197595138     
  0.927143174970193        1.09221638597449       0.703392350622205     
 -0.587289481527372      -8.026789886346980E-002 -0.405949881041492     
 -0.389686923497341      -0.755987701061522       0.150422497502131     
  0.220605276320829      -0.605099563379719      -0.546184792019460     
  -1.68376519714927       -1.00615219095926        1.69146578881662     
   1.46571030861574       0.920473464805038       0.397719012466596     
  0.666400243041101        1.07377422131858       0.537207020054054     
  0.165954090501154      -0.488142564139706      -0.619071627968884     
  -1.81377738679168        1.68795899734677       0.125681173729401     
  0.899465556864155       0.277647964504374       0.358262641916874     
 -0.122519109361567        1.45756816886505       0.499065978994456     
 -0.902321636870759      -0.908925114212976       0.847526489949065     
  0.374592757486017       0.304338023704468       -1.15299454811992     
 -6.510351500782371E-002  1.552491326494080E-002  0.416443139326509     
  0.146765740103172       0.239113649084421      -0.230787436974320     
 -0.559468785981732       0.373137072980709      -0.353067385823613     
 -0.560143150693268      -0.838221003541840       0.269298764198704     
  0.151120137868476      -0.599206697147006      -0.720246634274477     
   1.72047656272518       0.283667206740487       -1.32621016043308     
  0.698190219472645      -0.327118976607201      -0.557012868059226     
  -2.71011054601525       0.469860513265124        1.10875054262249     
  0.518798575041903      -0.549705291114623      -0.563177722469691     
  0.858557450740362       0.729740651348070      -0.295170584043053     
  0.593345617527284        1.04364552727329       0.537695644833922     
  0.445955133582321       3.118370198748413E-002  0.429676394632850     
  0.473757798614987       -1.08085236240637      -0.107769106444157     
 -0.316885607796991      -0.430100771560063      -0.563760482135130     
  -1.10767326933044      -0.366917307613299       0.390199675131321     
 -0.303539205989604       0.295634916817572       0.216792639989050     
  0.229768796125544      -0.467532919322857       0.448308536553476     
  3.827626445894169E-002 -0.296929995863678      -0.558613923321391     
   1.32617963487292      -0.614400287913133       1.299022791539131E-002
  -1.71537568334436       0.100128597785905       0.676053234299250     
 -0.250020453183044      -0.582648135003825      -0.599022847915634     
  0.152668962294122      -6.112975550470247E-002 -0.440273177063205     
 -0.701651734189402       0.874130389599724      -0.234393720375303     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.15383981075858      -0.506332615769171       -10.0320883060505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.52695464863905        15.3988029418298       -14.3891250630947     
**************************************************
     Configuration num.   1054
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.940561446888201E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95263456270964      -0.208334207238923       8.516316247122763E-002
  5.036949389548565E-002   7.97217780961192       0.271567324079064     
 -3.834584702032867E-002 -4.383658309392492E-002   8.15802167928082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23112942138160        2.30619202850250        7.53067215994034     
   2.13998580976667        2.62439465383812        7.74685669220415     
   6.30509636554216        6.47641227944466        7.66060960082430     
   6.00320015308508        2.75759505937227        3.61499732452420     
   2.19989598764402        6.58273109863959        7.41924369723945     
   1.98781298924913        2.65309773156106        3.67683613358165     
   5.88636721583039        6.41522295670584        3.56136530983823     
   2.11713092333400        6.82370109031956        3.47248160549382     
  0.111935885092002        4.76698204644751        1.26514925117083     
   4.17392571680310        4.63200753692027        1.35342383953054     
  0.141600054653619       0.791819248849692        1.32954145396119     
   4.09915707670489       0.642108827536751        1.37706187000713     
  0.123077708702577        4.64641352493009        5.42572253053193     
   4.12587513313865        4.53960777541021        5.53744833134224     
  5.636098863784763E-002  0.508645867749014        5.30110691101729     
   4.22162060529686       0.554750512246061        5.46921299981657     
   7.67900176376825        4.24430307882208        7.40867088202056     
   7.84784594008316        2.68668440424502        1.82967341833871     
   6.11075082207825        4.73327493173122        1.64474788166999     
   4.25954431732205        5.26097238308303        7.76161329568956     
   4.26865241852661        2.63099434650677       0.952531503390480     
   2.13344740331615        4.32658941187503        1.09335898875577     
  0.463555489459143       0.981393515668046        7.73961335118897     
  0.332222851556131        6.67526315597968       0.888606984064889     
   6.23511018204306       0.416594249161917       0.927824695413056     
   3.63840844008313       0.238947970914998        7.29346237825871     
   3.98884531832924        6.51560973850692        1.96733472252739     
   2.15371869039107       0.953353383369691        1.91922958746686     
  0.606134078151472        5.03741634508827        3.67868869951521     
   7.91722959616316        2.37450910355656        5.11180119109222     
   6.09119599310221        4.63456949226988        5.25069611945356     
   3.89155384990889        4.11718648957718        3.22515503395419     
   4.48197038231023        2.62878297781124        5.71761583656168     
   1.99787198805912        4.14721711404484        5.91585536741864     
   7.81367865291563       0.112698519108941        3.28823827420693     
  0.141866052708681        6.60905036930700        5.67292013597833     
   6.18521147622674       0.410642135975177        6.02602434333084     
   4.71794262839390       0.778814230837122        3.59361123160619     
   3.85728479716164        6.48241645655477        5.40474435476758     
   2.12468793684173       0.647169590556543        5.05626825611764     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.850000510203     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154554445102778       0.328107129593946       0.366799885310755     
  0.479253163527592      -0.635591810442641      -0.750560291170359     
 -0.288565393736465      -0.446645464488851       0.492644992803405     
  0.374343086304258      -0.830931719521115       -1.12491320372212     
 -0.404261883293041      -0.695111950609906       3.457368118588506E-002
 -0.254644263622992       0.477230336563836      -0.795424643484260     
  0.856116453343599        1.16701203908538      -0.219085975588326     
 -0.570632052888515      -1.986808462858032E-002  0.702013828551872     
  0.877142540541439      -0.661178377180593       0.656746312155370     
  -1.10960111182944      -0.773646383687363       0.771202574051510     
 -0.174679646659171      -0.639542329774847        2.01460651240920     
  0.797290318819962      -8.207123125302794E-003 -0.229068019621695     
  0.235235892721285      -0.278777677945723        1.22155800739081     
 -0.810383414552842      -0.226173789935083       0.731199453918756     
  0.916128172479668        2.05660278494465      -0.811938639705444     
 -0.969537139226716       0.120916371817100      -0.203280757684681     
 -0.145850247239483      -0.491258972747673       0.243004131041870     
  6.616723037472348E-002 -0.515185663950223      -0.177651450565621     
 -0.256814212554832       0.650079962992255       0.698485453880917     
  1.214235127581637E-002 -0.911985374513738      -0.468669766604416     
  0.605669636918744       0.104511369244940      -0.539773920723805     
  0.102540495612919        1.31172000121830       0.243060592914595     
  0.502030301924635       0.889678250918140       -2.17912308588378     
  0.536662956478149      -0.601854967247665       0.780548558717924     
  -1.34995146675820      -0.165386319640762       8.400017227432706E-002
  0.773606453066628        1.07723694094662       0.560234524919416     
 -1.134956898282987E-002  0.850633514624353       0.265966665286784     
 -0.278835631270535      -0.266018118576994      -0.545761331356281     
 -0.274541091846569      -0.513882462765455       -1.27938637359038     
 -0.441864496037388      -0.138530295688691       0.296032009335369     
 -0.110666122648629       0.590004178441351      -0.762567159068287     
  0.449727833621416       0.273424191285805       0.862925257541325     
 -0.479186644414214      -0.360696384663812       0.319577642831911     
   1.29464617794836       0.763960573995796      -0.432868914762751     
 -0.369923000090584      -0.612409493328288      -0.424658713881919     
  0.533816977185802       7.117971417570339E-002   1.11327557458056     
 -0.790078834227526      -0.174218014566851      -0.213215696730088     
 -0.319036039259856      -0.515296166577581       9.173564207297729E-004
  0.312180105644723      -0.275862152555348       -1.18769512128680     
 -0.194188422278545      -7.922136298301980E-003 -0.127921745789193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8579024264823        6.36882338275161       -8.68867876473030     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.8826283075363       -7.06040883838965       -3.69547182580880     
**************************************************
     Configuration num.   1055
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.940561446888201E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96521125406900      -0.204950436864734       9.454680318227994E-002
  5.036566534990361E-002   7.97498107268999       0.276279605657219     
 -3.837095801605120E-002 -4.386528972935124E-002   8.16336400611386     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.22830733285121        2.31866997753101        7.55425277710456     
   2.13003665420328        2.64056187279170        7.76729395725888     
   6.31696888870233        6.48461614460077        7.65954814037049     
   6.01916167409296        2.77281067562510        3.61622164054127     
   2.18922587469915        6.56932384377258        7.41264625176946     
   1.99102399665250        2.66138938419617        3.69414281925941     
   5.90167433698494        6.42882745493539        3.57405732371331     
   2.14172360942785        6.83490271185138        3.48846315632023     
  0.106597061883524        4.77680530488565        1.26590593886179     
   4.19366649252987        4.62161740006518        1.36947459925833     
  0.152195705933651       0.795511961521854        1.32400944860226     
   4.09507277045679       0.640326635447649        1.39213463971346     
  0.117033614818153        4.66807736589469        5.46577454951352     
   4.14643118493932        4.53792942520460        5.53145820948783     
  5.302793427017993E-002  0.519379772741771        5.30151356239971     
   4.22229975937063       0.544384181137020        5.48420704873708     
   7.64498022493688        4.25147050659687        7.40526466567337     
   7.91191523820390        2.68904916539903        1.81118183880402     
   6.11403821372211        4.78231181006278        1.69960852709010     
   4.25094364157298        5.21754971058557        7.74673987419363     
   4.23521156024302        2.65377622010836       0.958075405711682     
   2.12721604366085        4.34557196786388        1.06985822515003     
  0.446602017296043       0.957943022655013        7.75786154195886     
  0.323640919452815        6.65407619723646       0.903830705247665     
   6.22639954359829       0.393880550923612       0.951471877114060     
   3.68452148124303       0.234675555811347        7.32096724013468     
   3.95741702736061        6.53478065181550        1.95274673399218     
   2.19799878855418       0.989597459654893        1.90729292820519     
  0.557147830174313        5.00793404319373        3.70055996082498     
   7.93258194464417        2.38037733431321        5.15003096190121     
   6.11053379225581        4.65550886416543        5.34974075078023     
   3.86116127196898        4.12307966022031        3.25342378724571     
   4.50273401151707        2.66697315255892        5.73231806778007     
   2.02479497356544        4.16336044206791        5.90932921856585     
   7.80440842770715       0.174491177569568        3.31462583030134     
  0.127059740073462        6.60610120503983        5.74291870202262     
   6.21284712973299       0.404978742940147        6.03455111265236     
   4.71071567236197       0.803412107422367        3.57003535456703     
   3.86421119636876        6.51361814600688        5.39879209853275     
   2.15949491086766       0.630505865076484        5.04792449340275     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.733040958316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.239768688704797       0.101360930418354       0.179945508604418     
  0.483115384349408      -0.736135408807541      -0.802519696617168     
 -0.600161282274197      -0.514029725582456       0.708955740864884     
  0.487816731171508      -0.909451510771200      -0.777338646379547     
  3.037064881738655E-002 -0.512315458445871       0.297356912624253     
 -0.349007684091925       0.459910480358608      -0.787072978597714     
  0.834556831956038        1.29448200345024      -0.210211547686345     
 -0.737059107739938      -0.195132414148590       0.546999179665566     
  0.946780370312591      -0.833921836026268       0.692412543326446     
  -1.57947369668432      -0.317399267392833       0.336832790663847     
 -0.510393679958283      -0.716995003945597        2.46836537742861     
   1.03242272046246       0.103461482959641      -0.401895438415804     
  0.298753207152913      -0.677257429144703       0.679030139984822     
 -0.933813553289222       0.207314352851591       0.930448609690039     
   1.07696741547642        1.88994926407572      -0.768193528946052     
 -0.695188183547928       0.441761802194731      -0.311738245545161     
  0.153384473770528      -0.559803739042802       0.903656677027651     
 -0.293843228534410      -0.389425887429770      -0.150279117161257     
 -0.117925700391714       0.315976052132832       0.635143077612853     
  0.179804288702090      -0.728876576174830      -0.118689390128373     
  0.960025106215220      -0.208846315066526      -0.452944939062147     
  3.602321665172071E-002   1.44172189325172       0.362327991449256     
  0.700696478048497       0.985674509897593       -2.64833261401195     
  0.621021064701400      -0.321775686215335       0.674892943646531     
  -1.18397683692831       2.227651506176185E-002  9.393065581056247E-002
  0.445299343181010       0.839247890643539       0.294689962604622     
  0.110061240591774       0.738227883841538       0.435624400113430     
 -0.709389668632877      -0.509788870107237      -0.351750115912254     
 -6.984144556976944E-002 -6.166461752324048E-002  -1.29147019995791     
 -0.471347086491224      -8.957628808482794E-002  0.280410967023106     
 -0.344167587424264       0.637240876017864       -1.32222607977196     
  0.725230992313507       0.389104656397880       0.719748930918378     
 -0.418745740129750      -0.891205080550733       0.230066812822221     
  0.976990812519148       0.786728435538777      -0.293317719057634     
 -0.157545661427376      -0.787963025825928      -0.460765547859435     
  0.769073890684675       0.406181404668867       0.786446083957132     
  -1.16653913253403       5.573326919452622E-002 -0.241563190754166     
 -0.211326946864423      -0.496608852990076       0.336452547440017     
  0.366574811248136      -0.762548801538405       -1.18704214908429     
 -0.453898474252138       6.077285134615135E-002 -2.845815366310118E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9759853999887       0.375050618190843       -12.3430034160077     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4561075802631       -6.62248811248153       -5.39502426031163     
**************************************************
     Configuration num.   1056
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.940561446888201E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02098543777710       8.001731574788046E-002  1.514884928917865E-002
  5.039293604527465E-002   7.90160724600154       0.168571789179380     
 -3.715663380372245E-002 -4.247708661717584E-002   7.90501834373230     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60166056132767        3.42829535252319        7.05155438360056     
   2.40303184492196        3.44650107573122        7.26084544439506     
   6.42140865470901        7.39396577265352        7.36933450774265     
   6.48361182142691        3.74596345577777        3.13589268488899     
   2.62330002946317        7.55102057833419        7.61258690927107     
   2.54932365627680        3.39960018848578        3.31358089688880     
   6.59259022771303        7.64962502418057        3.45781309239483     
   2.50774543323926        7.48001332373990        3.47080184361684     
  0.447175090986912        5.53931118147890        1.45407958353064     
   4.49607416540307        5.62759203002352        1.36091901598128     
  0.478694843853879        1.45718684047517        1.29961290093641     
   4.57022489089402        1.58943489587403        1.26587156119310     
  0.457172824691192        5.43021053810098        5.29452003415424     
   4.44441545269041        5.47051502981217        5.29461772966587     
  0.388890394206808        1.59467995821509        5.32208933746896     
   4.55073483659209        1.68410928881563        5.22790999792419     
  0.789066469436484        5.05412860362203        7.43539796302129     
  0.644174188507295        3.50205388679726        1.78721338236098     
   6.56487791489501        5.17217312492421        1.13715821542095     
   4.31983990953212        5.89257215466922        7.28098146044540     
   4.16420159418484        3.59888752155246       0.973889078917948     
   2.61799696819750        5.85787882289153        1.60425850408908     
  0.425435299738764        1.91936070358673        7.22359529770308     
  0.166592340858368        7.47371552615597       0.887299797636849     
   6.52805301101387        1.71640591994151        1.50905902020429     
   4.60495015954773        1.29680236113281        7.20969914836883     
   4.87418239272668        7.54546126757421        1.78239774179285     
   2.47615677809046        1.12393767878011        1.24977483451130     
  0.345095985168830        6.04367295359556        3.28310424114828     
  0.134790628917987        3.42468259398008        4.90264212701210     
   6.54214878503504        5.73503289619660        5.56966444546911     
   4.50907230655370        5.01669492229468        3.31703699255689     
   4.52424865057638        3.52827627824454        5.91552026635091     
   2.27960225217914        5.15225545816007        4.96819943897094     
  0.466555091563855        1.03500612039724        3.16436955917539     
  0.718003824743443        7.76072727181986        5.73440977466602     
   6.51506437235186        1.64848144690817        5.09638073746967     
   4.56143742157724        2.16453847569304        3.31923727238875     
   4.36620014573738        7.50118082562798        4.83593909854080     
   2.35515867499347        1.67760219938685        5.31266582188695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.290457549199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.880739150079141        1.27181999806853        1.26568094528356     
  0.888256105375748       0.287804594471418      -0.110268419513507     
  1.271242407213240E-002  2.824981930101199E-003 -0.386919226851538     
  0.229604856848033       -1.44847787252201      -0.117881391350605     
  -1.20913699283960      -0.803142545356978       -1.96221709074238     
 -0.325010006535456       0.867058067916212      -0.163744563907496     
 -0.508233178789234       0.664893186158605       0.159446519887352     
 -0.503103176564963      -0.390890863400519       0.266110333881937     
   1.46788077511114      -0.516932214319906       -1.59524049933559     
  0.422985870931690       -1.88502916593379       0.221572272059826     
 -0.776993280970405       0.860124663120071       0.204376342404622     
 -0.285558926954443        1.02506393154705       0.801247759127852     
  1.942981404800589E-002  0.477998636839632       0.324251826419570     
 -0.250678755800723       0.301108133466404       0.249916639085844     
   1.44292014092424      -0.103983108457979       -1.66748520522402     
  -1.24281029865195      -0.994583118131223       0.107039332831768     
 -0.561582722275708       0.406919800430977      -0.853465510999676     
  0.597537475994550       0.452433965375635       1.935527031922704E-002
  -1.66911966878959       0.522860731023694      -7.905789716114804E-002
 -0.109346839533132       0.804954759189838       0.200347918368590     
  7.743395234120161E-002 -0.888623365045178       0.406927793810552     
 -0.793792925624597       0.505587698739806      -0.183785159888583     
 -7.185902463034587E-002  0.196565669248366       0.737565760099683     
  0.618828435115847       -1.02139966494766       0.514792760654119     
  0.729304874491548       0.740633657638345      -0.556959885178304     
  0.107100007235702       -1.07037056114851      -0.740153535850991     
 -0.136000285573238       1.008593875201648E-002 -0.437139214548790     
 -0.119651762540486       0.997396606128301       0.690886629278786     
 -0.447044773069723      -0.452218868087077       0.777063036560530     
  0.217823622537249        1.14796182418017       0.175011985729941     
  0.530084324581689      -0.151385454889665      -0.219697471486643     
  0.494500915032460       0.488603586995373       0.267264974981687     
  2.330127789540211E-002  0.791300390853693       -1.13577948618775     
  0.931831241846042       0.323833409466140       0.451395813744676     
  0.701702675835830       0.317264971279611       0.754656826468389     
 -0.355118720947877       -3.26871664168731       0.462157086683449     
 -0.528827826816358      -0.954796792523227       0.598230370141342     
 -0.480375001501649      -0.616572091314649       0.130049895937744     
  0.557769141421225       0.112460673273072       0.738506707212823     
   1.20481754384637       0.973350996033508      -0.328271112630456     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.0229713954695        36.7729658357440        6.69418558381377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.1101691764698        3.06277612495741        13.6623419508773     
**************************************************
     Configuration num.   1057
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.940561446888201E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04145214742198      -4.236401607944420E-002  0.360063069228381     
  5.076001995473142E-002   7.95831758050297       0.168621950608753     
 -3.791243483163676E-002 -4.334111068044316E-002   8.06581388350501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78047445145880        3.70808374836688        7.73430730854729     
   2.95467996832049        3.64355262719252        7.47706543249270     
   6.83691816636559        7.82318925491332        7.76904490392635     
   6.69682924360483        3.60432148805293        3.69065413073171     
   2.66006011209529        7.56323334931251        7.57853158265398     
   2.65276217980292        3.59755297949401        3.42192374147368     
   6.72470289259416        7.55596703796819        3.82148895505594     
   2.59918748541927        7.59813312664115        3.60953740138496     
  0.788799740122415        5.58057762838350        1.37981013428622     
   4.77071398023206        5.85600099745096        1.64342929088615     
  0.878491033616264        1.80261495139267        1.27170853956844     
   4.75642668912809        1.80221905132813        1.33521821333764     
  0.723972402456859        5.79138741211862        5.56880160930328     
   4.69313737641756        5.74030949123061        5.63878399793640     
  0.712760830522316        1.84564238493327        5.37054370855571     
   4.79149787857853        1.67459889488384        5.36105251744961     
   1.21437548776481        5.41057822421388        7.39999286694967     
   1.04769464576862        3.63618051811226        1.54998656600922     
   6.72153907068807        5.59818777999837        1.41913216813987     
   4.38489352232843        6.14023343806220        7.64089546925186     
   4.47196550779992        3.82342295068379        1.34735355466236     
   2.85578927630562        6.00537040969692        1.82352573949046     
  0.187081742681448        2.03532070761384        7.00264746502404     
  0.832485503195107        7.75546040451617        1.08737025438297     
   7.06396985718834        1.87582045932208        1.98913501788488     
   5.35492821330967        1.72082293270526        7.39230450030556     
   4.96457684032522      -4.077060013653761E-003   1.69334583793218     
   2.89575158752733        1.47145496100188       0.918512271055142     
  0.549299338884055        6.06101681849808        3.44808239967181     
  0.546286715812181        3.91110856369159        5.13046037773205     
   6.76257230413948        5.75707677200511        6.08332547819734     
   5.08843597281564        5.49437738896772        3.80409885028234     
   4.81353781378944        3.79801979896926        5.77960437828154     
   2.75879823116072        5.69801024499893        5.21555415976795     
  0.975162292435014        1.71483007430791        3.43660253359059     
  0.881932041249359        7.74923781222537        5.72815868029971     
   6.67426124666171        1.75201279939659        4.87586003226982     
   4.53574316633560        1.97903548472465        3.40995528705141     
   4.70607420190795        7.77079515082937        5.32771869070777     
   2.66248867636912        2.09600891198779        5.84240925988514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.537746375230     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.458645116289403       0.991418899849705      -0.617535403055615     
 -0.475072257649377       0.748326354532966       7.297135281700622E-002
  1.216154096082230E-002 -0.651267539861725       0.827504675572970     
  0.491386505831719       0.798091416967348      -0.659252756227597     
 -0.413245143161307       0.573331189707796       0.292092959559246     
  0.362600413767202       0.579996180142868       0.530988161720146     
  0.127563478015271       0.706653226583647       -1.10693646406492     
  0.154296724734937       0.127322527049826      -0.562237972471043     
 -5.186656260205459E-002   1.79697231822584       0.157654436934695     
  0.141399693450294      -0.270116646115549      -0.182021303495304     
 -4.802840239874535E-002  -2.05114476708808       1.513266384661124E-002
  0.788885446816325       0.368293553139981        1.67367708354648     
  0.178074047583153       -1.15948811693556       -1.57586064583302     
  0.666659378555735       0.122141603649041       0.375293271117178     
  0.590306209694790       0.245921645987936       -3.57163716838772     
 -0.932390845056128        2.03662028476675       0.807418958929859     
 -0.399007733151172       6.603232154597416E-002 -4.875416050964251E-002
  0.536490705440783       0.818523208366374      -4.574271359029043E-002
  9.803951051497950E-002 -3.522257375306220E-002 -0.192151963022387     
  0.727103907152158      -0.870348871341967      -0.919084758235707     
  0.489766780351216       -1.02940842792478      -0.449999389359487     
 -4.458533788712265E-002 -8.541662415056699E-002  0.438516966499376     
 -0.657772672569170      -0.429632013750039        3.53894030944895     
 -0.851867488861651       0.431704807875137      -0.336797246475919     
  -1.51522973006550       0.257211200240183       -1.04071726242919     
 -0.273490617954703      -0.411178942842368       0.381071254743997     
  0.756403985468898       -1.78159274192010      -0.113262273131208     
  -1.60887059194131       0.848314869215731      -0.300503259491139     
 -0.184458179667572       0.415650704740433       0.898194838720611     
 -5.773246739583537E-002 -0.703616359841297      -0.219947483197352     
 -7.447190081027155E-002  0.980458516037785       0.476209770626046     
  0.315277083296313       0.571769452903053       -1.05345371299464     
  0.237855617435060      -0.436955124021140       0.505434941111876     
 -0.210777310071978       8.975597287304928E-002 -0.155174703348475     
   1.82963857126611      -0.701641133438764       0.543445652261914     
 -0.300515503193633       3.435823375654098E-002  0.255267990183587     
  0.833104076070959       -1.54269896311932        1.71569736022228     
  -1.15987741527724       0.834820510745731       0.448228088861367     
 -0.241464733454808       -1.19778632815378       3.889447786809601E-002
  0.537954393355474       -1.14541626344930      -0.820480058239881     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4649894465764       -11.9926000804584       -20.0948854873344     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.14694969045229       -10.5363439910022       -21.7734311768449     
**************************************************
     Configuration num.   1058
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.991441800386819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99406157380160      -0.324732344201838       5.415855389105700E-003
  5.187824911585433E-002   7.96202203457445      -6.591154143197780E-002
 -3.781177578764021E-002 -4.322603828307147E-002   8.04439882226473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90134364629280        3.49897728581332        7.12079783925240     
   2.67289640267217        3.65896483356909        7.44384008288573     
   6.81511201528477        7.42975111980982        7.19278693806711     
   6.96637063749270        3.53954323080902        3.10976890247667     
   2.86859109117165        7.74317610990523        7.30308310966337     
   3.07189427994513        3.78407943354577        3.26952129413156     
   6.80926103392595        7.47754688624185        3.24868170832954     
   2.89784644245652        7.77769600803650        3.16162481415327     
  0.911453564473494        5.84563604611107        1.20282492941973     
   4.72605683864071        5.71759648347758        1.14998459469022     
  0.749449904274563        1.71607246077125        1.37572389986552     
   4.86429956447546        1.55043557110722        1.31971264740182     
  0.910983700623111        5.79383688479733        5.15074214398304     
   4.89166793896906        5.47094983822860        5.23719751870455     
  0.879303618458323        1.80851682072746        5.34987682952443     
   4.92436503622015        1.58033620155745        5.21477924306711     
  0.914948723801671        5.36040731622126        7.10418226297138     
   1.22075669825587        3.78493113448860        1.55086358962562     
   6.95803098818823        5.23268169991234       0.982277780564335     
   4.77716897970960        5.82144513663961        7.12343186113640     
   4.31741070796472        3.71323401409617       0.997593641308628     
   2.89510291777447        6.00928182153646        1.40196467606568     
   1.00053463617373        1.92783392833365        7.37346890783438     
  0.764253693506320        7.81418920036140       0.698468810621784     
   6.75085385508634        1.83020678833226        1.45384968632264     
   4.92985519538337        1.27355954307828        7.29525910086828     
   5.24896772351760        7.49726950277491        1.45757997551687     
   2.94216578837548        1.24098475474408        1.23407091673918     
  0.700665649542241        5.92957482683261        3.29128025604861     
  0.285333786385146        3.45725451066351        4.97093146561370     
   6.91677412871549        5.49370752361745        5.46132599924857     
   5.06143420013797        5.16740120811645        3.33287443417246     
   4.99605655427064        3.39082330874313        5.66892755920755     
   2.82837344301554        5.42653853425303        4.99096922826749     
  0.676880565195400        1.36624381492182        3.20710755868756     
   1.34081641985654        7.87679455685272        5.42626928477328     
   7.07882576071085        1.03351362043163        5.37044037527076     
   4.66183356546449        1.89455056871319        3.34345139029062     
   4.88412644931207        7.48547441871060        4.87181785908364     
   2.80621355063281        1.96867695159716        5.20235774391061     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.276479805747     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.232648043877326       0.392599745178915       0.270876404251202     
  0.636750612982977      -3.809452633947601E-002 -0.943763843297848     
 -0.151126648533166      -0.331078745513461      -0.330986959966851     
 -1.699076196867706E-002  0.709146125747978      -9.887425104897722E-002
 -0.186328250952077       5.139632304995687E-003 -0.857664105321624     
 -0.740012097571167      -0.571941628488338      -0.110797077678721     
  0.453147412930885      -0.493766740113760       0.759230538680608     
 -0.390128409629704       8.493942525346632E-002   1.25548571983560     
 -0.449109366479062      -0.619964072909180      -0.257643956415985     
   2.24960325120082       -2.44896229894043      -0.100685512544227     
   1.35898887346406       0.918990708138864       -1.88055495896996     
 -0.379526718458531        1.01089971336589      -0.756230501539830     
 -0.244089446984843      -0.511490425984493        1.34096231404205     
 -0.135954844332585       0.247621650923917       0.347191501637535     
   1.23185896279717       -2.64214321081883      -0.632726761098396     
 -0.601905163230618       -1.05976099745208        1.59192889014876     
  0.844683047965926      -8.371163864784079E-002 -0.138898846633514     
 -0.289883050616071      -0.859255691431953       7.405175579834997E-002
 -0.811301065641023      -0.111972874936977       0.249584516647768     
 -0.392283809366203       0.542770394951102      -0.260473466337477     
  0.603957283792979       0.119772378930018       0.552571074515250     
  -1.06172874694868       0.870675356602390       5.459903554925308E-002
 -0.594907399834457       0.899301471656563      -0.190550690085434     
 -0.620392702420212      -0.668010648553979       0.612472072843582     
 -0.122956215278932       9.332460524028739E-002 -0.505815163855519     
  5.770007412704048E-002 -0.703687335704019      -0.145673222416035     
  6.100890935936305E-002  0.537076839576607       0.309626334054419     
  0.270167352023752       0.140454377404473       0.509261939977999     
 -0.489843967440951       0.786013734297160      -0.303213563461430     
  0.439515762738123        2.50861796151065       0.122965340517117     
  3.007392347547979E-002  0.729605417035914      -0.169538768407635     
  0.349263507172039      -9.517631004544788E-002  0.144736281440812     
  0.586560458931564        1.25766721788026      -0.262998156822290     
  0.283658677954795      -0.159844948362468       5.102322149846819E-003
  0.609361413452514      -0.410838099534830       0.696371780635964     
  7.583085244287840E-002  -1.00312842712416       0.255544246329381     
  -2.04224826340596      -0.602928423677040       0.275184110305464     
  0.708593030564341      -0.144333697370310      -0.985038115988777     
 -0.354707987049230        1.20437140040391      -0.615001339337062     
 -0.556283580057541       0.538459569771296       0.112623952411584     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.14825454738058       -1.88744954630789       -31.3006173186117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.4463996546764        8.87271995638570        11.0088947671895     
**************************************************
     Configuration num.   1059
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.991441800386819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06137675201243      -0.326888781857172      -2.783762208363096E-002
  5.204853158173185E-002   8.09589690789551       8.344543956616236E-002
 -3.769914596686285E-002 -4.309728101520172E-002   8.02043699612238     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02534791177021        3.48728911243693        7.10379343509360     
   2.72432404251372        3.92422560029938        7.34695305993200     
   6.78920920006233        7.63572437832897        7.35863269425970     
   7.12532102743576        3.63866213913664        3.08514638528289     
   3.02627686363227      -0.145617564821282        7.25361187998949     
   3.11601307160253        3.63108723943983        3.19870621457026     
   7.04236469142448        7.56915795027756        3.46679670372532     
   3.01615323510037        7.85496347121017        3.41526336266062     
  0.918748656084415        5.85861687504611        1.41841851616232     
   4.95785250577361        5.72229356996784        1.43864523065356     
  0.954305281539961        1.74712307321195        1.17485139086581     
   5.06960422415607        1.77476394340609        1.13213499250802     
   1.03351165828778        5.85236675512506        5.46956890471353     
   4.78716728588200        5.76892980134565        5.31654282387893     
  0.976306352764157        1.84430881617508        5.20246150813232     
   4.99942735501720        1.78031891870948        5.27220601407999     
  0.946336649635373        5.54815664326144        7.27518746439592     
   1.39925544703731        3.77696267621120        1.67941352382725     
   7.11025856631618        5.03865925401979       0.962703394239105     
   4.68655468105233        6.15697075382023        7.22592339998284     
   4.58775149166727        3.82473442768430        1.09478757370455     
   3.06652238543863        6.10614742795999        1.62338370153754     
   1.11594375015808        2.02781644744572        7.25118715530502     
  0.465005841442238        7.95200270740238        1.15161207327661     
   7.03614606273685        1.89287059647874       0.938605750089807     
   4.84618736586507        1.55329583695945        7.18322615488385     
   5.44403706219711        7.66100631943136        1.77417901839522     
   3.08772913127613        1.56003809514866        1.53712126372045     
  0.640253892016563        5.95372390683563        3.34738728165207     
  0.432786351845790        3.91180200659914        5.10776655826916     
   6.91932008940995        6.14275416965560        5.50384501964851     
   5.11441687329005        5.40809520356995        3.42246455283238     
   5.02383248879765        3.89851064479833        5.73919942896742     
   2.97143445127065        5.13127953039110        5.16725375423598     
  0.864575213748291        1.48966634981921        3.34209590135901     
   1.47743297328502        7.73472524929457        5.63652814866955     
   6.98509844205932        1.19581179000007        5.38938106439929     
   5.32270077299543        2.04982592842144        3.31315584730527     
   4.58156419461416        7.78467827985914        5.09979284381783     
   2.94287057100132        1.58383838428781        4.92201981961041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.848558994774     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.290189452920916       0.569581640868244       0.124804691344079     
   1.51618676214405      -0.448744689383678       0.407570990428926     
  0.603680886424894      -0.264619974605748      -1.688351903822982E-002
  6.797589527799027E-003 -0.179819144196653      -2.746650395405757E-003
 -0.536115865586669       0.168752212267924      -0.247402906181607     
  0.573072976660320      -8.685872222399563E-002 -1.521961568192823E-002
  0.178525670030154       0.396126645005301       0.368553904093053     
 -0.568394479896825       0.209432725272552      -0.542113479626882     
  0.746653410917366       0.436643739714314      -0.993447010284141     
  0.728271356291646       6.750181896628796E-002 -0.914498750449222     
  2.137660234116857E-002  0.379344849420740        1.52763270646645     
 -0.343219981364380      -0.172673107484549        1.79968040743492     
  -1.44030378403765       0.116398307612097       -2.70179797607123     
   1.91931906934881      -0.517181014994423       0.308044845452084     
 -0.314513210134462      -0.841799654928072       0.601057144147139     
  2.217473535747338E-003 -0.306689611384471       -1.15449102483051     
  0.952555211791080      -0.492244751851535        1.43027438027766     
 -0.698716239748559      -0.314843704992258      -0.993956384099695     
 -0.956839758592130       0.494572026059861       0.847587814683584     
 -0.353619079266373       0.433044830890376       0.297986415395929     
 -0.206800086483923       0.212676473594013      -0.116183395389618     
  -1.59207344463680       0.315095199490284      -0.507297266803942     
  0.660411483842815       0.524058840545935      -0.937388430579302     
  0.667286192220314      -0.291116867308670      -0.246084337727382     
 -0.645579038857377       0.478491564817781       1.770039599860780E-002
 -0.294811012477629      -0.812912317029364       0.228884908018781     
 -0.391127574148857      -0.189276655249633      -0.990720014219281     
  0.159309641790263      -0.900972334429673      -0.639000176964600     
 -3.811894415336021E-002  0.963968645646325       0.932990553838379     
  0.331544501097564       0.182692999069199       0.435406196011923     
 -0.707633739118285      -9.478030659183567E-002  0.100353336121456     
  0.400027202517757      -0.245068682814276       0.671713828548947     
  0.746959932826920       -1.01428073780503       0.135750815248150     
 -0.676410979291804       0.999269382327768       8.969895220835361E-002
 -0.582826492809095      -0.154597082346313      -0.563111328008731     
 -0.203695404794737      -0.822555324058918      -4.871330808387835E-002
  0.187570750221340       8.813244222823033E-002  0.435000969114582     
 -0.339825078084174       0.228798559625448       0.179324766815801     
  0.527319181573192       -1.40974562977211       9.568628377099091E-002
  0.222710084736002        2.27535488126087       0.596897334446502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.8052041511680       -44.6494045943045       -40.8009904642447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.99912684464891       -11.7024645651229        9.73339200416720     
**************************************************
     Configuration num.   1060
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.991441800386819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07358327843231       0.135799384419674       0.106719578116343     
  5.154695437451191E-002   8.04082062362587       0.114490479016462     
 -3.740582859316233E-002 -4.276196357081218E-002   7.95803416296654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57461775596740        4.07964771362161        7.36925598597689     
   3.46381034217993        3.97391108100025        6.98220941932423     
   6.94429449094629        8.10191966139395        7.58582547990879     
   7.21840017666081        3.92252233557773        3.25069010355154     
   2.77014283678977        7.96784362721395        7.57789485072702     
   3.36423274190092        4.02998525456947        3.28849781508536     
   6.93241331334799       0.146892361840127        3.54088483254360     
   2.91597376420480        7.90414173722872        3.41091178045854     
   1.15749901238502        5.79265111215321        1.37661130236352     
   5.19343142765365        6.10501488705744        1.29160407434038     
   1.11271200951522        1.86228860458122        1.45152289125374     
   4.99614671229388        1.89882437871826        1.37459244617343     
   1.08748426492388        5.91782886094097        5.32290337130341     
   5.25118961253035        5.99864353160918        5.30552689389110     
   1.19355020043525        1.94259349942404        5.24995511054186     
   5.04289441025804        1.92091217441519        5.32922523220662     
   1.39311149221561        5.62972558817800        7.22124163327017     
   1.01920364480651        3.76054244546018        1.63594627486452     
   6.99956836164764        5.92629448675769        1.03051681060521     
   4.83637698957916        6.41661082870845        7.42955744174327     
   4.98406212109227        3.98050566073647       0.981456255717306     
   3.16976255270112        6.06355171217136        1.83543337653677     
   1.54327878064609        2.41108045451263        7.09650617649183     
   1.14878527650592        7.90550126120742        1.12737033796903     
   7.35750903913737        2.16218980152336        1.24055455610481     
   4.81689351201281        1.71624029445391        7.21918592235471     
   5.35355710615542        8.06637895273603        1.71644715474193     
   2.96584918649359        1.72450810727018        1.56060990374535     
  0.909103077975412        6.38425494028218        3.49716761592045     
  0.678223909822351        3.90217077646659        4.82270116272154     
   7.15024884855888        6.22847498753512        5.86057508326399     
   5.47674179071956        5.81448355408010        3.44236363223068     
   5.65269879605989        3.97581446454494        5.66777886384955     
   3.25596955863603        5.64374661656760        5.05515159223088     
  0.552790526486316        1.81566384856796        3.50447987688851     
   1.53997188313818       1.204056353028786E-002   5.32864445874234     
   6.92719522051151        1.65339232063033        5.67113791275154     
   5.41776458543812        2.25651547011714        3.47708788582656     
   4.80390672404765        7.92684052436167        5.03876523327966     
   3.21750018898222        2.12833812024517        4.52669839927409     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.750467166501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.990478923751744      -0.590875380333470      -0.358366586736358     
  3.907062702867917E-002  0.101610324488451        1.41119205456060     
 -0.342716035112888      -0.109328704254600      -1.514127803893470E-002
 -0.573529272781439       0.181477508610633       0.109689062352669     
   1.65736028362123       7.065642020392295E-002 -0.944107180786933     
 -0.196153516501592       0.137422954651750       -1.44880536958079     
  0.345914403166244      -0.154704096257795       2.736787280024657E-002
  0.515519468793060      -4.458611490305932E-003  0.381153926324316     
 -0.321061334599625       0.518046982602342       0.470537630399028     
  -1.47119081368872       -1.38861105469473        1.57105392177428     
 -0.478055063377377       9.411831709800296E-002 -0.593703417954189     
  0.631595726618067        1.80161042593122      -0.386175008150314     
  0.158752994818096       0.274835116374130      -0.527201789514830     
 -0.388589136159235       0.163745360902138        1.12579464130855     
 -0.724557187747303       0.975522436258663      -0.497709110145356     
  0.841354697503453      -0.296390409455761      -0.589597638293249     
  0.366489854064801      -0.272122663126489      -0.337717747856161     
  0.858966623603710        1.50440045342760      -5.103400075451222E-003
   1.72197852770992      -5.459838025637154E-002  3.403193891240327E-002
 -0.648171150689890       8.881977796774200E-002  -1.21926302257864     
 -0.449625139736844      -0.348473076211494       0.608156263995724     
  0.833741429684436       0.143530419554672      -0.773979377614572     
  0.109387288612626      -0.466339572756370      -0.457693991161981     
  -1.01371652298387       0.673046804192890      -6.475467117963239E-003
  -1.96626470400136      -0.621268729199189      -0.861126988177446     
  -1.02982631446139      -0.540492045178534       0.261988498393615     
  0.233102173575027       2.676198444202601E-002 -6.174738462036760E-003
   1.15239178172180      -0.339180539041212       0.365883724352008     
 -0.606792253270906      -0.134900598200937      -0.154172097774475     
   1.13487010066073       0.484615634459455        1.72624426550786     
 -0.106325727944860        1.01094649689593      -0.344403535427943     
  0.489548991055622      -0.484885874892059      -0.539613530152006     
  -1.38372607328703       0.768710033996743       0.103399657639555     
  3.705196748365509E-002 -0.600781748089390       0.270575062887497     
  0.131017154172604       -1.81211444587394      -0.809359537640372     
 -0.329518068345200      -0.454826861128123        1.37330441910107     
  0.613571229176877      -0.973618634480778       0.295392224035027     
  0.727247298541558       0.131115070221847       -1.18678798985089     
  0.915782980396537       6.537565059022109E-003 -4.018131994941521E-002
 -0.509314454289894       0.460368238679377        1.98541539449430     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5893437121359       -24.2536129575293       -4.16704059998086     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.40384224734079       -1.03092770445489       -27.3679361113767     
**************************************************
     Configuration num.   1061
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.991441800386819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00677852226710       0.337700665217045      -1.642657880298810E-002
  5.087216694155281E-002   8.01516086783033       0.223498735500164     
 -3.817425057262581E-002 -4.364041577811520E-002   8.12151479136760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.60302689343765        4.18193722597818        7.43720174227413     
   3.46464401611311        3.91302558311692        7.22168691053591     
   6.93834650278687        8.18229413607702        7.68018038601802     
   7.20135516105220        4.26698041137048        3.44073418387862     
   2.89621805281160       9.189051022462474E-002   7.55545039206598     
   3.38534067742909        4.10083265309519        3.25511687875049     
   6.84461784322928       0.315275046175858        3.50235644452132     
   2.97387697430774       0.107771723000973        3.40726872102523     
   1.11370469914040        5.97264596409097        1.54691699789693     
   5.08250295294347        6.10792462162593        1.45204930501378     
   1.00567357900534        1.96878922079273        1.30249740655521     
   5.11769729804552        2.17141721430244        1.19780230020435     
   1.14414807771498        5.97241570536099        5.52490307151273     
   5.09844344954895        6.13952915903117        5.77828368263310     
   1.16025204014824        1.91697529149977        5.36829428962420     
   5.23608959481439        2.19183056425195        5.25188677403832     
   1.57338853971742        5.37847785947043        7.40828469217907     
   1.35999895140720        3.94015677734468        2.02373554571573     
   7.23510496687536        5.74355338226144        1.24390454462355     
   4.63966305484551        6.37728932441729        7.74685151379261     
   4.65781648836951        4.23292060891735        1.18518955059439     
   2.88143495674453        6.34950026738454        2.01960904070871     
   1.30014845682199        2.21268096528251        7.47605324612910     
  0.726276736215076        7.73553310399856        1.05529243294095     
   7.03121635350259        2.42555367959518       0.532090189214209     
   4.68399987193825        1.62233853754280        7.63705061831055     
   5.36758653248914        8.15549929124338        1.89233799863590     
   3.03455151426146        1.74807727887976        1.86613726834635     
  0.536405623101892        6.08925250944873        3.70897977308658     
  0.798132012516659        3.78608223226678        5.26635669232388     
   7.12297154902954        6.44395625014760        5.94163721243715     
   5.55576289044522        5.65725300259245        3.35689888340107     
   5.45277250773108        4.16882635054075        5.65669882503295     
   3.15578147322479        5.67743098849279        5.09429322273445     
  0.874294744408676        1.28196961849505        3.48530700475029     
   1.46803706648834       6.809182883306596E-002   5.62066662359612     
   7.06040877476778        1.89273736875444        5.57097588436662     
   5.61362749207031        2.58215754160257        3.17987986074436     
   4.95865678636930        8.17319224982111        5.15248047356848     
   3.35586231561723        2.48662231598850        5.23769494992363     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.722658316961     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.808361255148299        1.65373443773512       -1.09081260496009     
  -1.44888586254329       0.923681571127974      -0.359100901818441     
 -8.631355710593167E-002 -2.444486277271498E-002 -4.288349201660126E-003
   1.83612131855982       0.356742009500372      -0.196724175871397     
 -0.640935589981166      -0.763572558773139       0.405991650406859     
 -0.585070140727264       0.115990244421000       0.469175991106899     
   1.16023918600963       -1.56061899114247      -0.245607631434554     
 -4.155252131833957E-002  -1.21476564816197       0.603377648179000     
  -1.13886268187850       -2.18500323533104       0.548163043656646     
   1.04504571927386       0.306506126581573        1.46016484350053     
  0.672154182529920      -0.386615243991155        1.42998185663875     
  0.393997578342801      -0.163101003038064        3.08006481779057     
  4.830281082866388E-002 -0.990182190362049      -7.935470330290417E-002
  0.482277162027631       1.972270743536096E-002  -2.34571068432829     
 -0.382058144181484       0.310098265228572       0.253253675937847     
 -0.629399741982586       8.441571052256654E-002  0.597870042311260     
 -0.146156203519563       0.718417622765715      -0.153645121611119     
 -0.387208147729427       0.316012743581657      -0.699708271436822     
 -9.282752967671247E-002  0.453664388696862      -0.966977946878350     
  6.990426203820044E-002  0.548358513027827      -0.348627177020603     
  3.258430928297418E-003  -1.18583403763263      -0.778412224878909     
   1.41199232952120       0.491860808000881      -0.220162828191363     
   1.57570876815670      -0.289097827503604      -0.448079751527485     
  0.536446379545314        1.50265151267432      -0.280863702826684     
  0.146774507094678      -0.791705273057564        1.79996388100282     
 -0.410135861540720       0.270193342025430       -1.59562683619520     
  0.135512593808685      -0.285507347142438      -0.497903956532348     
 -5.583361233896142E-003  0.576153125233014       -1.62637826979256     
  0.516259069967251        1.00246017618189       0.276726370114009     
  0.131811423138767      -9.644309836735355E-003 -0.100248601523504     
 -0.334449139239313       0.410330716984600       0.642531999435704     
  -2.07760933772385        1.68463554052044      -0.749919475873772     
  0.147822177449626      -0.369418459926909        1.08442633698600     
  0.226958786208762       0.660840637911819       0.728824801749363     
 -0.402194211689060        1.02699362868578       -1.16573203991078     
  0.669195832131343       -1.00197192904085       0.817131170714247     
 -1.623300238161205E-002 -0.543173115442691       0.295213036424164     
 -0.836848245779356       -1.09088973182550      -0.756563622807393     
 -0.108741816812009      -0.108547011274897       0.651662761836712     
 -0.652650064716121      -0.463317016079109      -0.450029325800969     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.29872416394372       -2.64297246905618       -6.18380069823081     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.4423692691981       -12.9976382873182       -15.7184488178536     
**************************************************
     Configuration num.   1062
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  2.991441800386819E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00325499339475       0.347581357500326      -3.886759174675063E-002
  5.081910326757583E-002   8.01329425908781       0.232280809661027     
 -3.823212273610401E-002 -4.370657464798926E-002   8.13382700770783     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.59643027968701        4.18748113894880        7.42795383994924     
   3.44888873640699        3.91465320470483        7.23701895165857     
   6.93509098203368        8.17934802115098        7.67788654613036     
   7.21509699563308        4.28962461989941        3.44782759231022     
   2.91234537578553       9.406613424432061E-002   7.55844303165275     
   3.38474876404788        4.10111182426647        3.24673709616522     
   6.85383281162460       0.309352495199511        3.47997400830520     
   2.98229583492702       0.117294544035335        3.41867328931864     
   1.09383843925599        5.98821198945312        1.56371209754457     
   5.09106339785775        6.11398272695203        1.42906702465601     
   1.00505027707451        2.00056324703541        1.28659390873000     
   5.13647821668242        2.17048318689578        1.21766191216992     
   1.15983931280332        6.00736403514879        5.54252362714888     
   5.09957779875384        6.16511046029841        5.78556696468162     
   1.14982009215388        1.89506355234439        5.40392044482406     
   5.24588604614501        2.20467765284641        5.26079157451547     
   1.57240021929142        5.36405987467989        7.40982729369582     
   1.33923314380882        3.96346706271030        2.03844404399643     
   7.18881610564841        5.73757354041482        1.23962414847857     
   4.66671851549100        6.36832932934754        7.71388233487405     
   4.61124114289122        4.28243916856338        1.15339824623278     
   2.90576995699300        6.38575107890362        2.07418750897983     
   1.26486175582299        2.20631640443307        7.54800998280485     
  0.716498639816707        7.78736983739770        1.02537627013048     
   7.04104900256969        2.46436381532486       0.509123086968045     
   4.72893283067305        1.60628183085818        7.65536666443334     
   5.39853430082490        8.11447804964953        1.84909287382266     
   3.05122595912094        1.73575928187066        1.82026675442788     
  0.533312033210706        6.04342019223405        3.73637445622969     
  0.786483629635627        3.74651184952325        5.25335547924588     
   7.12149864287912        6.46516537639482        5.92309802525101     
   5.48989943373936        5.72633790511979        3.37762686719129     
   5.47641387803423        4.12689354901773        5.70632049370644     
   3.14171063344805        5.72348385130826        5.09298124580293     
  0.879118290564392        1.27383447774319        3.47682822686536     
   1.53367520829585        8.03573437079400        5.85403854340182     
   7.04150738452288        1.93104545820332        5.57970594908145     
   5.60205689970025        2.56112011965108        3.17242312532825     
   4.90629862810330        8.19548209179437        5.14699877094658     
   3.35762797251472        2.47641100885183        5.23208837965067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.835983335259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.06042149650738        1.97401798829220       -1.34862052676474     
  -1.13336914575530       0.829426677144270      -0.554980788572659     
 -0.278881166724619       0.126865361711059      -1.249681266094864E-002
  0.979259410120322       0.546144286073207      -0.259197667873802     
 -0.424934705244046      -0.712534365693439       0.601712867014033     
 -0.581853511368378       0.359128295688759       0.596779139231675     
  0.779276951896458       -1.51846938147643      -0.105153992953824     
  3.478327922383784E-002  -1.09239159311737       0.473958072606605     
 -0.608603021285064       -1.63118828677359       0.514574147828611     
  0.856266234581825       0.528021323826980        1.70746374682187     
  0.671119426030643      -0.778112329405413        1.87661280227615     
  0.231374221679484      -0.234073993117398        2.34097485689551     
 -6.269186869694225E-002  -1.37076240866838      -4.350306623315153E-002
  0.390491489865801      -0.265208268060056       -2.65170679031827     
 -0.357148756123318       0.248375280866183      -0.195845921678183     
  -1.13804244677949      -2.274960611051468E-002  0.525167415753445     
 -0.142991631063596       0.774661977512514      -0.104776146010531     
 -0.278563209713039       0.223970185158161      -0.724237376212605     
  0.114436943132657       0.566662954312392      -0.850208384258983     
 -0.117112680082679       0.650445409204280       0.135732394389311     
  0.139426249897376       -1.43712339252469      -0.378203337716168     
  0.663414859019489       0.145083087817549      -0.801634136387075     
   1.94405627587438      -0.243624208041873      -0.946787156527444     
  0.770970302375136       0.655594004720038       7.657394739450589E-002
 -0.111834838908340      -0.970583833656896        2.14762211319636     
 -0.630935806853360       0.334500069328453       -1.50374664996429     
  0.257824282436965      -0.119092001365100      -0.339350810175468     
 -6.377791500396598E-002  0.682575850479712       -1.51585073641320     
  0.431715530438455        1.27237709600842       0.168795565143744     
  0.309392242192449       5.037402650372340E-002  0.195666047350603     
 -0.307756399872250       0.406886035423171       0.621397027013647     
  -1.20258099744367       0.816391297089347      -0.776075870138507     
 -3.822831747559693E-002  0.137468394351835       0.856698202370662     
  0.288018814257595       0.330697912720677       0.745926761805121     
 -0.548812293014520        1.08495728010548       -1.19246649774563     
  0.450693023922860      -0.340638757760108       0.853289604499307     
  0.703069658730548      -0.932126399386777       0.259807881013141     
 -0.583241661433990      -0.740627559971778      -0.869276937495022     
  0.492960873776578      -1.214081632438387E-002  0.706254736015309     
 -0.846156019913603      -0.303065327820504      -0.248019889883707     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.86174059983282       -4.54054192257514       -5.22906599572945     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -31.2648526070376       -13.6046522222269       -13.0381249277652     
**************************************************
     Configuration num.   1063
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.054708361491983E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00067177571109       0.355415741892946      -6.280837404404228E-002
  5.076671509669251E-002   8.01176109956236       0.241381017274714     
 -3.828598635142264E-002 -4.376815098629945E-002   8.14528641141442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.58814838345194        4.19485489789256        7.41346920545650     
   3.43176126212436        3.91837075014009        7.25051944157699     
   6.93142765131816        8.17634333946793        7.67338616468107     
   7.23235624959358        4.31210404383572        3.45309847285624     
   2.92877979346043       9.437329880334890E-002   7.56197363458391     
   3.38440509596451        4.10225316230155        3.24107410797254     
   6.86489486131248       0.299998660673514        3.45578296991481     
   2.99183590316201       0.125455432655591        3.42888000663424     
   1.07072203731425        5.99966038269766        1.58348089653977     
   5.10324332324132        6.12067725010452        1.41172362972115     
   1.00619114157276        2.03064387097449        1.27889461014080     
   5.15606920147117        2.16675965487476        1.24591348241805     
   1.17489067460386        6.03611168431817        5.55817842971671     
   5.10446216376355        6.18866226236238        5.77866657269037     
   1.13948896003810        1.87164141807988        5.43707834595582     
   5.25125200135689        2.21717775271307        5.27016977443898     
   1.56892084689226        5.36281797585071        7.41502127043107     
   1.31301654373938        3.99418801096894        2.03770247544738     
   7.14983634562269        5.73879687286013        1.22469449501688     
   4.69039853401730        6.36373638920390        7.67535982000134     
   4.56843591465530        4.31635757090985        1.11793757261317     
   2.93341895875231        6.42235082314317        2.11374309042691     
   1.25659313512137        2.19680795126520        7.60251674398390     
  0.717815584949534        7.85200366120840       0.996708195038435     
   7.05427070266362        2.48560747220156       0.513555474167744     
   4.76684744429324        1.59653331453053        7.64839555356396     
   5.43507648504704        8.07044631326673        1.80106724618621     
   3.06896768129658        1.73273123316868        1.75521478145682     
  0.530856414184173        6.01447681702088        3.75796253831541     
  0.776918258365808        3.70554819860247        5.23961146274265     
   7.12007143074367        6.49298160178328        5.91466952407572     
   5.40266551689787        5.80374196506529        3.39095088741356     
   5.49742898319200        4.08184239771071        5.76939490737277     
   3.12418657650714        5.77218045487515        5.10136789722389     
  0.872155610177848        1.28298867119196        3.45474996797777     
   1.55480283788817        7.98713078242686        5.87749669867655     
   7.03243500587266        1.95353855634431        5.58870138352525     
   5.58339169889315        2.52869206847883        3.15478953664620     
   4.81152249834105       0.207126148128755        4.91058013471036     
   3.34538864097243        2.46291740249577        5.21875841485994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.929577638577     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21125957989002        1.88589275404063       -1.39019433570408     
 -0.843402892459937       0.644092329980672      -0.694837205690664     
 -0.468450829920997       0.321622420938386       2.930016708040884E-002
  0.244400430974962       0.540236911960024      -0.344422196392191     
 -0.199473396649531      -0.591298127550336       0.782754271341523     
 -0.597374525691673       0.560657728238702       0.614845728122674     
  0.440360386231525       -1.34568211972392       8.320683727839624E-003
  2.868440600876797E-002 -0.812158332362336       0.290292529917744     
 -0.130426122092087      -0.964537910468940       0.368898103980309     
  0.504567971250366       0.641489183082136        1.64406733502936     
  0.685739731725754       -1.19948497356824        2.24050225046756     
 -6.153067142650452E-002 -0.421527110811311        1.02457976757986     
 -0.163109963929496       -1.70161197573533       0.118670693009289     
  0.229331598286696      -0.387919947882207       -2.74829432564975     
 -0.274704384671171       9.817570709569876E-002 -0.545621652831780     
  -1.56505404834047      -0.307257021588893       0.506171484177180     
 -0.215656807559416       0.759868703791879      -3.246403922973345E-002
 -0.135986317662899       5.315910540463800E-002 -0.658020590454172     
  0.244282417235234       0.593692934914917      -0.684212451784754     
 -0.201967375545628       0.649232298488001       0.675977763492129     
  0.286601967711378       -1.39452612638592       9.788541529962413E-002
  1.818917486954604E-002 -0.215255998110858       -1.26027040423829     
   2.00645835762712       2.061691537000184E-002  -1.42307771228822     
  0.954225607840217      -0.207078460020874       0.473009311746305     
 -0.229905543606371      -0.816554575555054        2.18810220685298     
 -0.663140045319617       0.487038876163122      -0.941798984654660     
  0.326908629996828       4.926621462202235E-002 -0.175357008569820     
 -0.121791236281888       0.659314952006811       -1.14385111242082     
  0.341633396949757        1.39310210432795      -5.386253376746093E-002
  0.395637397065459       0.248310993794150       0.443157919686553     
 -0.208387447182258       0.259703854044328       0.439203479018773     
 -0.293472028936525      -1.402887145660492E-002 -0.669529732238285     
 -0.176561644790922       0.615290726310703       0.537079039253317     
  0.354425276254892      -3.661509654549791E-002  0.647861696014547     
 -0.568107076589119        1.01775083674510       -1.08060914750893     
  0.197445472339619       0.443273699664970       0.699967860595781     
   1.23534859882288       -1.19079297587586       0.195765432763255     
 -0.304829484808760      -0.304157320746066      -0.722379633833485     
  0.989388158926770       7.312228635737510E-002  0.667597657417462     
 -0.858569248186907      -8.677071292433666E-002 -0.142094190696665     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1967658548754       -5.64253178664151       -7.22721647864304     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.1405070737912       -13.9002777420641       -9.14233645939171     
**************************************************
     Configuration num.   1064
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.054708361491983E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99586883542668       0.360855916328692      -8.616170154562089E-002
  5.071639446895338E-002   8.00971622604053       0.249327679297957     
 -3.833833932925737E-002 -4.382800037916265E-002   8.15642442925327     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.57609319485305        4.20260705943740        7.39483358656215     
   3.41310691571070        3.92206025245104        7.26323901996973     
   6.92636491112238        8.17247792167927        7.66770003011431     
   7.24823753023540        4.33250803309213        3.45754719172019     
   2.94359231896823       9.363086954893370E-002   7.56616758325597     
   3.38207992084522        4.10430158280199        3.23668144957496     
   6.92611591320910        8.29782913245682        3.68175414632486     
   3.00105174548645       0.133437840178772        3.43865112922968     
   1.04600218051496        6.00679313267539        1.60623718004300     
   5.11741080989424        6.12763454424676        1.40267246905547     
   1.00821204952865        2.05587114871198        1.27908514286137     
   5.17559052273810        2.16104533552348        1.27567646406388     
   1.18922419102096        6.05636730930756        5.57517201147218     
   5.10876837510711        6.20729080555854        5.75793727162740     
   1.12802140524398        1.84682245449106        5.46730562942952     
   5.24942851887174        2.22727719698233        5.27919095274805     
   1.56243958192457        5.37509575786243        7.42506857350267     
   1.28096275582958        4.02353663019951        2.02182239583397     
   7.11890132690056        5.74676177851507        1.20218397801805     
   4.71146995384915        6.36377611356756        7.64110822958239     
   4.52798212546473        4.32652809781087        1.08790661071775     
   2.95154297543883        6.45573547061816        2.13306901894083     
   1.27279136448385        2.18642571243358        7.62697549347028     
  0.731681049836425        7.91293704383512       0.975050151828417     
   7.05883022433431        2.49288401306485       0.547185056962641     
   4.79471658095390        1.59549363871937        7.62379053704246     
   5.47630431353237        8.02275270461832        1.75190352355761     
   3.08395447471266        1.74309393688332        1.67222826268945     
  0.530658937576358        6.00063396783802        3.77339020307259     
  0.776807922202624        3.66564852046310        5.22692371738689     
   7.11810242134630        6.52365977369589        5.90993168418845     
   5.30854991774960        5.87885486999375        3.39997873955987     
   5.51228127204854        4.04125063419827        5.83902834498145     
   3.10596632956172        5.81753202845212        5.12068748231211     
  0.848823381716186        1.30784089537533        3.42087703840238     
   1.57735649112488        7.94476480718424        5.91011649785049     
   7.04019213771164        1.95444433411882        5.59840785376131     
   5.55562677722833        2.48980703969183        3.13159004063667     
   4.78304239707621       0.234881231508724        4.91346562053863     
   3.31633039912769        2.45078766216811        5.20096261076882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.996076961113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19586842948458        1.48626463103727       -1.16467171930556     
 -0.651075526383394       0.415527944671218      -0.735148246024982     
 -0.562242559860664       0.501114276567484       0.155465019376801     
 -0.147040212905398       0.343385859660373      -0.481489258040419     
 -2.952917884515604E-002 -0.433819121982330       0.987367167747143     
 -0.689044885438831       0.692706359984996       0.507020023117499     
  0.222238328044330       -1.08567159210578       9.039151830731770E-002
 -6.123863536694186E-002 -0.502752288908755       3.574124440328700E-002
  0.247755221456528      -0.357187075179999       9.897597275652441E-002
  3.762792303019057E-002  0.496837490395188        1.32741995762427     
  0.743341568436847       -1.54812391037270        2.23258231858773     
 -0.448467815623139      -0.561251580703916      -0.493243696272259     
 -0.307633302021854       -1.96026811595087       0.279422559250444     
  4.203098247512883E-002 -0.408780753190382       -2.55045239758295     
 -0.127602085699759      -1.454791787758927E-002 -0.756111649510039     
  -1.66823226620309      -0.689181411336014       0.560186265241773     
 -0.321071131536199       0.665464503218843      -4.408931615364586E-002
  5.585169999245320E-002 -0.129759990982957      -0.474111988154600     
  0.304166309136331       0.516046898046443      -0.512739122818326     
 -0.193084742272618       0.560416367682317        1.00165653067558     
  0.495059178330682       -1.07344528623825       0.568449448066065     
 -0.378957002340146      -0.471382243925512       -1.47411442639140     
   1.70237803942550       0.369180410369538       -1.52884259364265     
  0.979830410632176      -0.866035131768300       0.749476249767806     
 -0.180301266986414      -0.438743293957921        1.92300351386776     
 -0.591543831488325       0.573749798470146      -0.324624316930780     
  0.323723308868935       0.352027356832919      -3.092484357656310E-002
 -0.127489669204375       0.491551133211310      -0.541155426978644     
  0.260369268968543        1.39058350900697      -0.180544580167677     
  0.342540800822702       0.563335011022221       0.603441469821225     
 -0.109705141818580       1.148724228806225E-002  0.186434708074339     
  0.441408788133857      -0.626270911991412      -0.444621865572523     
 -0.257615786005243       0.993212930882349       0.170785266212692     
  0.477202399365989      -0.362472014504332       0.463672692470777     
 -0.417847347537500       0.850678645955185      -0.906320949322032     
 -3.897011043410096E-002   1.16866961304045       0.412922191868522     
   1.22049761900045       -1.23520328859983       6.242421838297743E-002
 -5.086791432739342E-002  0.121997831025751      -0.210352566546806     
   1.27819754482677       0.106720364467056       0.559757888571994     
 -0.627772187756624       9.626236369031606E-002 -0.125561349454291     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0216171368677       -5.61744628291187       -10.6605027788139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -35.0145396605077       -12.5099486750845       -4.41515720130941     
**************************************************
     Configuration num.   1065
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.054708361491983E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13006687427872      -0.429433909270476       0.103509581341625     
  5.018904351287612E-002   7.85559820150696       0.148400199847273     
 -3.870938880526875E-002 -4.425218037381255E-002   8.23536465102753     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.67746546747868        3.55929432431863        7.71679551341415     
   3.74740621337658        3.84468070071483        7.77121158693117     
   7.39718950233056      -0.228785180642089        8.10820615399917     
   7.78441906420382        3.54752174355789        3.47906961634338     
   3.24996273479450      -0.125436791069302        7.70978437095311     
   3.81505759580669        3.71783625531388        3.57775837315348     
   7.27521234668048      -0.286880587376917        3.95960763123052     
   3.13703333163610        7.66490581551414        3.92428190356685     
   1.42952513503265        5.69286333193428        1.65944211233227     
   5.50065634804951        5.76546326806627        1.77383501382380     
   1.53353060717930        1.92375498503897        1.64565147854138     
   5.38519961284531        1.82103598679069        1.67166527501435     
   1.16026391382562        5.95443103236527        5.74564949535113     
   5.46622184361673        5.75966630122518        5.94837407191198     
   1.37157312032392        2.08322693442960        5.94024608277993     
   5.52336034669327        1.60332200526193        5.73068087837080     
   1.62318613694167        5.41324827958606        7.65948508987503     
   1.83128284177793        3.91039180423090        2.18384238988880     
   7.73357937849378        5.34083595179204        1.27533883039132     
   4.99693811841551        5.94230982573588        8.17379748323593     
   4.95868925987875        4.00170503840069        1.54766102992543     
   3.29723910936878        6.11328291872022        2.15807623770879     
   1.77409448235708        2.25381642636216        7.92013529760578     
   1.29576195322240       3.986561430136053E-003   1.05470317107505     
   7.25584081504119        2.29871966120126        1.39303803907727     
   5.38461933708117        1.29822255761196        7.90094303152276     
   6.08793856623924      -0.195387369667864        1.76954070710393     
   3.61083662496378        1.43786045021618        2.08262419884587     
  0.755234548171587        6.11092470623963        3.84659138555186     
  0.828996755830647        4.06332605498540        5.55100935627648     
   7.27218025984925        6.25089281032789        6.02010899501231     
   5.68166022065407        5.36957954647850        3.71016961818924     
   5.82011531222206        3.42180479060185        6.30090726194192     
   3.56160188611481        5.40654661874696        5.93176413761534     
   1.08689980121513        1.70770352434919        3.54280745512816     
   1.63352887382173      -3.823357179498518E-002   5.99525308580001     
   7.37987485361633        1.18116001132416        6.03049047915478     
   5.76585209678218        2.12502624507378        3.58045493838554     
   4.82216507457075      -9.377818034097979E-002   5.32672086297903     
   3.44042324303854        2.15082960262809        5.78279303507691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.182383484840     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.122083687157317       0.171383323078264       0.790404044274374     
  -1.36356083124325      -0.250816242656341      -0.998548439424161     
 -0.214800330166311      -0.403191158780099      -0.480987827467245     
  -1.03213781718604      -0.130498205763023       0.543740534448344     
  0.165554700023954      -0.193847874218386       0.469188938002576     
 -0.287306491406730       0.522590882009563        1.22428838217911     
  0.274359167148651       0.108977561726696      -0.952163602142903     
 -0.365686412722087       0.273065094312304      -0.396806609248410     
   1.19115590003776        3.03267877120447      -0.939567564012225     
  0.184451973741394        1.02141780658466       0.505734797194224     
  2.357686950978527E-002  0.166553688898788      -0.424942351599610     
   2.16639588621545      -0.645458145894886      -0.646936349683359     
  0.847878039056643      -0.844433587831913        1.32922554788931     
  -1.34031738523958      -0.377651156601606      -0.483577113506941     
  0.439482740878799      -0.824372296312902       -1.50661075288190     
  -1.55481471494775        2.08462149911117        1.32148800824436     
 -7.947950766609189E-002  0.400518732244854       0.306546806702384     
 -0.447250434433128       -1.49436888327174      -0.361229830521960     
 -0.956615831985671      -0.849873039464325       0.300651424338222     
  0.752182927393024       0.586254184187322       -1.40842828250260     
  9.409721572724904E-002  -1.80628372177701      -4.913295348782266E-002
 -0.196991688491811       5.466112965282422E-003  0.329853424764170     
 -0.559657243360524       4.138979160292437E-002   1.23765573973055     
  0.122188707238832       0.495607202852341       0.553251938739537     
   1.03018971094173      -0.468775497693118      -9.442997735100368E-002
  -1.22933423995108      -5.529444332279208E-002  4.832901711756130E-002
 -0.297148464034802      -0.949282255148903        1.03627225088162     
 -0.899405769694937       0.341895096424782      -9.954055375006238E-002
  0.969782622121578       0.939481883869264      -0.181830904272446     
 -7.493785677574158E-002 -0.721277995529458      -0.477549859630949     
  1.961562272228012E-002 -0.876744586493508        1.42739058094994     
  0.281314696304476       0.129212563939194       0.398011973022419     
 -0.198748729173064        1.50523941375440      -0.370023837236598     
  0.666931908346486       0.183726645747504       -1.34506367366094     
 -7.141832338549159E-003 -0.537798958907244      -0.219660839972441     
  2.027865301994514E-002 -3.435239281890971E-002 -0.735248784676617     
   1.20504330756544       0.365824093168127      -0.112116793675971     
 -0.156577310866676      -8.704602813231767E-002   1.15033706399592     
   1.03373551262944       -1.03484556919403       2.703159606239478E-002
 -0.119025856133732       0.167908119839711      -0.730249830635405     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.9742469616140       -5.46405151580524       -35.6393881919418     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.7712840780697       -14.0874243989019       -20.1891999723418     
**************************************************
     Configuration num.   1066
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.054708361491983E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13759870632365      -0.413819279842431       0.113923791553468     
  5.024241979090584E-002   7.86535530793773       0.150505270573757     
 -3.868518577829184E-002 -4.422451171904111E-002   8.23021549318879     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.69334148273274        3.58044010963400        7.72727292323313     
   3.74531960534107        3.84469932714757        7.78058068130421     
   7.41093027162310      -0.216871844600873        8.11325887704103     
   7.79583767079918        3.58478468285233        3.50782550613448     
   3.25424586720911      -0.102973695112742        7.69655207967584     
   3.82460199683214        3.73936886407631        3.59398773323988     
   7.28650335297811      -0.283108219721662        3.96844665851326     
   3.14499761669246        7.68645540607406        3.93170328376131     
   1.43596168874130        5.71525684322590        1.64859595204108     
   5.52527104603455        5.80341954989311        1.80070174708764     
   1.51888808902645        1.92595647336762        1.65032137515961     
   5.41773094882235        1.83532256859264        1.66378073357565     
   1.15392630066346        5.98482583809604        5.74501720564833     
   5.47308671457263        5.77611437104481        5.96718244034124     
   1.37808006266436        2.08878664571552        5.95080526996304     
   5.51847500329013        1.59365557110367        5.76341374167665     
   1.63326497479367        5.41893141727260        7.60397047715396     
   1.83639766506656        3.93309120561888        2.18313738099953     
   7.75704399468068        5.38871144498702        1.27379049090867     
   5.03029729260600        5.96991524140363        8.16845644224115     
   4.93881637711225        3.94862284379354        1.59216615433362     
   3.31888649242045        6.11851706507068        2.18499224399962     
   1.74346578023978        2.29289854166289        7.94735685543430     
   1.35248916831566       3.365610464008595E-002   1.05377481910589     
   7.22258623595767        2.36201016377363        1.40650127498105     
   5.36905771372259        1.30811374206110        7.94669109060654     
   6.09937912289842      -0.183199641182509        1.77522745920293     
   3.62860013416383        1.45713652912876        2.13245708556523     
  0.786379057382293        6.10966046258494        3.87595618774240     
  0.818128374639103        4.07174978909838        5.51459229952451     
   7.27825315071153        6.23795260458946        6.00098270597001     
   5.70254015669387        5.43124179935944        3.72588931349199     
   5.85976031645325        3.44405302917576        6.31217118473652     
   3.59816626038991        5.45252400195187        5.91594676224764     
   1.07080770647118        1.72889980625445        3.53921521981257     
   1.63956961703297      -6.258546624533232E-002   5.99350354613505     
   7.42682469996656        1.20411343048433        6.06932743170828     
   5.77400793604226        2.12920362549386        3.60659957101682     
   4.83406357007159      -6.241176594750981E-002   5.32355590206139     
   3.46028904127749        2.16368590515951        5.81658639055379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.290658475875     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.508772442806248E-002  0.271164006660764       0.466530034407675     
  -1.17828853256279       6.163285108803273E-002  -1.04062429423089     
 -0.109880077556206      -0.455927970592798      -0.648818010730446     
  -1.03856444391593      -0.229924001911213       0.605627033284652     
  0.286553126126599      -0.364569845432039       0.488143693513761     
 -0.403873983754053       0.411996189522990        1.24311506601136     
  0.246902438458816       0.298193193984791      -0.729517663401918     
 -0.333010839780006       0.180361203077980      -0.432069976716820     
   1.54362865430679        2.82534602482957      -0.695758336942673     
 -0.335624806172281       9.149740458637784E-002  0.116376716671303     
  0.376975377566472       0.509603842218178      -0.219449098355132     
   1.30499564034390      -0.614158758713640       0.165376625620314     
  0.890535064606926       -1.52342131586937        1.36553083879626     
  -1.24301601987143      -0.386694870150817      -0.522039371725172     
  0.326292010754927      -0.695040692023763       -1.48584735091203     
 -0.898833293199028        2.77948602123847        1.13919490791443     
 -8.253402071802683E-002  0.406929402872320       0.710218558012886     
 -0.580720393139357       -1.48962070800453      -0.412007889215598     
  -1.01275322412192      -0.754007811908283       0.325764177207631     
  0.684832800030558       0.380817077172072       -1.07244032057339     
  0.462597431760180      -0.736451783293555      -0.347577213929436     
 -0.291854221107336      -2.902620415967047E-002  0.164216378124602     
 -0.460056544026812      -4.173498821652850E-002  0.951119185733195     
 -0.258780833234871       0.166709157900062       0.451634553781725     
   1.40835520077875      -0.623255426317610      -0.144714480626544     
  -1.13534118071506      -2.959336442877447E-002 -4.177929172345228E-002
 -0.219692055321178      -0.577751811561477        1.06138843228471     
 -0.725931352084488       0.340955864795574      -0.308317931755284     
  0.796732673827359        1.23569799423173      -0.720705167627742     
  6.909362491451437E-002 -0.654685956185658      -0.192318019164814     
  0.135412153503984      -0.558585712531402        1.63419216379007     
  0.317045296994729       3.468905961439422E-002  0.268373898875262     
 -0.487563518229354        1.26342407682006      -0.339253090793134     
  0.452105541737774      -8.723872206031727E-002  -1.12492596706952     
 -2.990836165996412E-002 -0.646842628794074      -0.230344620519499     
  8.296634079362915E-002  0.458455432753574      -0.662304949518726     
  0.703024388648774       0.183741912016030      -9.179573227327338E-002
 -1.755631619778007E-002 -8.053720557474900E-002  0.773545304298235     
  0.959983201856346       -1.45545482640370       9.739390951703773E-002
 -0.211117016279559       0.126331650307147      -0.585143144998054     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.2063739007810       -12.9416430149663       -31.9672158670991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.6237175409246       -15.0992864395450       -22.0185810323509     
**************************************************
     Configuration num.   1067
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.054708361491983E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14473975873893      -0.396925521890945       0.122053547942200     
  5.029574092766745E-002   7.87463987897264       0.151966152973407     
 -3.865847878705761E-002 -4.419398055774303E-002   8.22453362069385     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.70925742928550        3.60323717245452        7.73490243537804     
   3.74221519963882        3.84686567312948        7.78756472536685     
   7.42501879635533      -0.204153529219769        8.11435436569047     
   7.80410636170026        3.62299728897557        3.53506896473754     
   3.25966463618235      -8.059687835239406E-002   7.68294391290417     
   3.83304251133650        3.76324958454574        3.60958182351402     
   7.29824816939776      -0.276811749661298        3.97415277072168     
   3.10210084753538      -0.167871576244825        3.78538699468506     
   1.45124007115238        5.74883985661316        1.63255868653637     
   5.54792657730403        5.84083690556960        1.82542992997511     
   1.50691942785559        1.92906957179681        1.65476014311363     
   5.45366142187517        1.84729003868506        1.65323519182271     
   1.14958448546240        6.00846641614080        5.74806719413965     
   5.47454510168238        5.79019258577479        5.98077581068449     
   1.38685476095010        2.09076195351222        5.95410057731459     
   5.50801679200178        1.59633768301611        5.79861513185150     
   1.64041283315447        5.43201190296316        7.55928181652329     
   1.83212370665266        3.93304243768649        2.17785546242776     
   7.76299940433435        5.42421844830108        1.27230318339118     
   5.07156943996851        6.00052416171633        8.14057576521741     
   4.92246677421159        3.88757421646256        1.62879100130236     
   3.33260779608736        6.12637844095343        2.20807599944786     
   1.69713151846989        2.33290323567038        7.98174129388204     
   1.40664175259781       6.004861504924221E-002   1.05719514852834     
   7.20952796391896        2.41431834793722        1.41374957564787     
   5.33502366123161        1.32305388281201        7.98705260014318     
   6.10521009447603      -0.179210364483927        1.79552228513274     
   3.63110573075110        1.48279539543889        2.17514896887927     
  0.835195766323363        6.12810092243204        3.88572500815427     
  0.811992565055652        4.06963412183003        5.47945771495859     
   7.28986867472681        6.22175569478804        6.00247621606147     
   5.72921061287852        5.49480820853256        3.74656056400999     
   5.89083468551141        3.48891639278514        6.31982574052202     
   3.63061330080517        5.49574835428668        5.87786076573431     
   1.05802867615161        1.74084120671802        3.53344948735911     
   1.64645523915018      -8.127844365194302E-002   5.98458740883231     
   7.48008096279183        1.22943777202746        6.10600701648902     
   5.78047804612954        2.12807321187324        3.64226394390485     
   4.86122992469959      -5.807560362593530E-002   5.32646447297164     
   3.48340542243226        2.17546285504154        5.83861626090337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.546917474196     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.491255341148427E-002  0.384068921837571       0.194788945230219     
  -1.03104574913444       0.305151825634001       -1.04702046920160     
 -3.880659786071839E-002 -0.533000458743290      -0.735929341137815     
 -0.967581646794268      -0.289067524339712       0.542690079455617     
  0.361881620680248      -0.532478288477951       0.493888815189520     
 -0.566710204233841       0.245082588846120        1.25575470553894     
  0.206610810066653       0.417643810658798      -0.407922752386320     
 -0.255996467022560       0.151474625662618      -0.403572026732528     
   1.47828169821625        2.26287888084793      -0.389724196704055     
 -0.649403820816608      -0.499133394236514      -0.263479688505966     
  0.609343059701106       0.830319641024707       5.556988147128229E-002
  0.271872676415019      -0.609849182907275        1.11902725576498     
  0.899360508921784       -2.00467723221511        1.14174146377309     
 -0.834473097161881      -0.341899675449382      -0.523045431104348     
  0.213632984279063      -0.567056169179317       -1.39734778422794     
 -0.289715878935970        3.01368908302435       0.815356400850420     
 -5.963040776592126E-003  0.347420753141804        1.08782321270014     
 -0.640374185060291       -1.04671913015176      -0.451470369362364     
 -0.797278765235470      -0.578139254114582       0.393085423975868     
  0.519398447008641       0.201050590122995      -0.539431176935696     
  0.719851763622248      -1.502184923481570E-003 -0.697674333074197     
 -0.193146890200824      -0.142557770296972      -6.376631392728545E-002
 -0.251025887808084      -0.111523524134886       0.426301341164528     
 -0.607174513163052      -0.201738389707665       0.291131238354322     
   1.59241516439732      -0.790461747815505      -0.141785366947261     
 -0.921860468532992       2.569494576360627E-002 -0.152978276076575     
 -0.101914565528981      -5.676801823815687E-002  0.893883286914838     
 -0.362382112494640       0.299276303172394      -0.496398930397553     
  0.580047728930041        1.30757613316812      -0.977659298182309     
  0.236970295495677      -0.504257682791553       8.685724891539225E-002
  0.190408931400230      -0.278564444231417        1.63577071617577     
  0.312840578717961      -0.139490108465167       1.704686497633622E-002
 -0.761957188679132       0.895616501603052      -0.292474570461309     
  6.495957964162796E-002 -0.382558614336447      -0.877142125488347     
 -7.526495521250043E-002 -0.731864105881067      -0.185538360379084     
  0.181362372964277       0.911779005323082      -0.519318226212036     
  0.128086932993143       5.796422631545468E-002 -2.259949937481328E-002
  0.155750172502316      -1.784308830471011E-002  0.322246885987884     
  0.861668351569650       -1.36363016773338       0.183963599370585     
 -0.334585375199085       7.456553048716251E-002 -0.396951651520553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.5754047358828       -20.5927384553748       -30.9181505187750     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.5291611890944       -15.1747369842274       -23.4882789031715     
**************************************************
     Configuration num.   1068
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064402572160614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15092887906076      -0.377909707922846       0.128823784228389     
  5.036750716558868E-002   7.88542974260507       0.151563347889384     
 -3.862020032375683E-002 -4.415022100703868E-002   8.21638993480077     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72423911872568        3.62951909477180        7.73874521030328     
   3.73617082830561        3.85116613015133        7.78908472977706     
   7.43775171791844      -0.191063166918477        8.11189871206926     
   7.80985590694057        3.66220288161922        3.56023902216409     
   3.26544040185762      -5.765452638881734E-002   7.66895298510828     
   3.83999756705998        3.79045684321788        3.62416099728327     
   7.30955705380031      -0.268166040267639        3.97717002224877     
   3.10840246437305      -0.156668483725916        3.78811510654723     
   1.47287194343787        5.79430806502650        1.61169265302034     
   5.56651454041979        5.87738330393872        1.84502455107207     
   1.49888649745543        1.93429109888800        1.66019399910681     
   5.48896100269695        1.85919474773631        1.64283682533840     
   1.14964882296508        6.02420393971026        5.75110730401365     
   5.47414693071319        5.80485373891846        5.98860341604985     
   1.39952501836669        2.09208436237930        5.94766959711554     
   5.49630864737195        1.61220860667450        5.83307107139396     
   1.64593816705919        5.45190568939264        7.52732106401381     
   1.81594232814877        3.91942790029105        2.16661220570201     
   7.75353556005027        5.45470015360276        1.27575681818991     
   5.11648071059971        6.03533254670711        8.09881834269030     
   4.91003762485629        3.84002986063713        1.65471683855515     
   3.34073376099423        6.13743559293739        2.22522724313963     
   1.64384107733700        2.37339312060018        8.01349334175189     
   1.45948235175893       7.798067398753274E-002   1.06138263186159     
   7.22374679276158        2.45329518669118        1.41293669985019     
   5.28977852616234        1.34220406128171        8.01903252588441     
   6.11184798335147      -0.174525605577018        1.83003417082362     
   3.62357020627544        1.51172981759407        2.20968454267645     
  0.894248514825992        6.16629342318445        3.87091604652333     
  0.808946596784252        4.06027923831114        5.44902698316548     
   7.30520564840715        6.20546411898964        6.02398679495049     
   5.76301426333111        5.55788849834568        3.77037806632165     
   5.91098257481110        3.55218946117593        6.31857734365000     
   3.65672015297421        5.53595498992776        5.82488877412193     
   1.04367509096866        1.74131327839274        3.52641397622131     
   1.65399377147418      -8.643486274867411E-002   5.96723670238079     
   7.53236635337767        1.26168217601298        6.13706973826062     
   5.78665530115568        2.12797945923070        3.68063462048404     
   4.90030340376665      -7.692917539091773E-002   5.33251333751112     
   3.50490631094841        2.19019070371424        5.85331544909957     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.821930808102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121799930625835       0.519789556514098       2.669059842918416E-002
 -0.881567697023055       0.501420671900584      -0.953439904364197     
 -6.499066374488205E-003 -0.625493075919190      -0.749950609005224     
 -0.882257643080566      -0.311237014484848       0.328915676775059     
  0.418984547287570      -0.714234634962105       0.489769553845224     
 -0.702690201341877       9.025048082888894E-002   1.17626782941373     
  0.150108089135856       0.479792826330925      -6.137488986196420E-002
 -0.147147300933448       0.131274468862243      -0.363467000237429     
   1.07682806539148        1.53895249299813      -4.727774181302166E-002
 -0.753106720142259      -0.817172677921501      -0.504179843854027     
  0.706874317565252        1.06845912859182       0.331235946817426     
 -0.536735928167217      -0.538212250852937        2.05020507459054     
  0.897910576866971       -2.12153688442765       0.640339504470954     
 -0.287645872977265      -0.290719118798631      -0.524528690085349     
  7.054740683235154E-002 -0.478759429137680       -1.26239496803979     
  0.175211623442965        2.74248095245603       0.350351692926714     
  0.104160245268212       0.262829213747267        1.34065835765238     
 -0.564395652457611      -0.423865792687094      -0.409435752370291     
 -0.402665920164404      -0.375079156407392       0.445390577585362     
  0.271642370479935       0.104375859880047      -7.812256369931920E-003
  0.872449419551855       0.456099278929305      -0.981853923849891     
  1.605398358173339E-002 -0.269622203209558      -0.276159846925288     
  3.072776011299504E-002 -0.186745300531442      -0.209515091695303     
 -0.890036026773378      -0.495014824212498       0.104688271456463     
   1.42668846209729      -0.980446129756457      -5.549303780181488E-002
 -0.646147699126563       7.979732149653943E-002 -0.420367965912640     
  3.017032725197084E-003  0.399478949024117       0.563719945794908     
 -2.933424175754803E-003  0.246279603252189      -0.618405076097846     
  0.355779262110653        1.15659511696991      -0.767461523862673     
  0.444438332356158      -0.291204109374642       0.310843959198640     
  0.252819634176792      -4.000400265310330E-002   1.48043667928200     
  0.264378441151233      -0.364084625097872      -0.274194157413848     
 -0.989490509786257       0.469978893742719      -0.224522517343957     
 -0.396685610136474      -0.646428456614184      -0.672840825047079     
 -8.909777837466434E-002 -0.757605439126546      -8.516641258854621E-002
  0.258155269095847        1.14070738560961      -0.352033992805929     
 -0.343568138466304      -2.480850969978186E-002  7.998896740481423E-002
  0.298633146725712       7.473245662469809E-002 -8.297466053076052E-003
  0.796561082179495      -0.730100822098654       0.329686082146277     
 -0.513709777320236       2.182141842562387E-002 -0.244115254714619     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9295428983932       -27.5889649652548       -30.8956958659779     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.7943915333876       -14.4155818154002       -24.1247952978307     
**************************************************
     Configuration num.   1069
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064402572160614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97410999214164      -9.957605341501485E-002  0.211197549283228     
  5.200780876362557E-002   8.08049632357545       7.079360724223589E-002
 -3.834373864651653E-002 -4.383417282393857E-002   8.15757312592031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63903455841740        4.17338856124382        8.19624669437563     
   3.55020058297775        4.26667953343106        7.84829293907303     
   7.43370909015731       0.241555110999418        8.04277912213485     
   7.44311085357595        4.13787865208559        3.97407858446251     
   3.61579310526873       6.957985581585710E-002  0.108197850328302     
   3.56986790184844        4.36806807870223        4.13295349516786     
   7.77665467378153       0.210476099674478        4.12943115481097     
   3.68207827916308       0.212957313811569        4.05811694768624     
   1.59728980405718        6.31153978895881        2.10120685229419     
   5.62222370163802        6.38952459870894        1.95625616434676     
   1.66490123892861        2.35867081972630        1.97548791788571     
   5.51686427740821        2.20347237529159        2.09630335893720     
   1.56896209404610        6.41366715826711        6.14415342114028     
   5.69920630439320        6.29906301866286        6.11410709566610     
   1.51119042004337        2.17372774660703        6.07189610748202     
   5.50248401988412        2.19525959257348        6.10680029154544     
   1.62843363687475        5.69869977863267        8.09083417824980     
   1.65410250009468        4.32257429416390        2.60498841890767     
   7.47437795959507        5.59930448581025        2.18673325903396     
   5.63467377190376        6.39045660363121        8.01344044942361     
   4.95596983126816        4.13708278501315        1.82264646514447     
   3.62804769793911        6.62804016711912        2.09667833220868     
   1.69428005632153        2.57845847368459        7.99876338650926     
   1.30317170172545       0.201113175347223        1.48434727384043     
   7.45264923595122        2.67897566802333        1.75724544002246     
   5.43692642867973        1.64267520447501       0.231125919399412     
   5.92260020427399       0.258244257736598        2.56881564933593     
   3.64569026039032        1.49553935972173        2.05322611963096     
   1.52134507807972        6.68309563208690        4.01755920573177     
   1.19978214286640        4.57151709038765        5.76017949716480     
   7.59944926115168        6.78822256865937        6.01875336115303     
   5.50993120619575        6.02456652730620        4.22595186605505     
   5.80332091750370        4.07818650669925        6.51046138148351     
   3.76819403634086        5.97167443101845        5.99672992989853     
   1.47865700986662        1.90507506783318        4.10200063608438     
   2.06207246518685       7.397676859340643E-002   6.45409128102899     
   7.57329532024333        1.77314185608160        6.28344782398099     
   5.61766039149907        2.60566772647820        3.96400861923985     
   5.00108646160943       0.289891256306378        5.98870497754638     
   3.52411737905385        2.74028297753197        6.09106257881352     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.239023596514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.149039623429164E-002  0.256995137248503      -0.124655981701732     
  0.380231003172778       5.936996623673324E-002  0.705049042160324     
  0.199976028088747      -0.199169371572196       0.948130650826635     
  0.646044916727745       0.912371122043286       0.525551417468938     
 -0.430621148449994       0.591567323594871      -0.526189156875991     
  0.147247213018835       0.480164495778394      -0.143806788383440     
 -0.832474792046403      -0.478574026290622      -0.353787289723642     
 -0.336206686227516      -0.830760957687443      -3.015729497402603E-002
 -0.325218497884050      -0.474284568795753      -0.940070897483435     
 -7.006796324385341E-002  -1.58009581002188        1.37172619223551     
 -0.161052032334107      -0.736071377894533      -0.560631881950839     
 -0.317342408313019      -0.197172286417693       -1.44231852864329     
  0.503535935959953       -1.91784196283181      -0.767350137574556     
  -1.11432353202364      -0.337349079797071      -0.774805620090337     
   1.75072231527942       0.963882061113359       0.119522082096280     
 -0.443598837774610       1.119480925656896E-002  0.599571336257274     
 -6.658779177885549E-002  0.900957369872602       0.958496381525298     
  0.946617456175516       0.349406700785252      -0.328106177291094     
 -0.117551595304239        1.32417742318926      -0.835089874316648     
  0.393947552484025       0.681588100699547        1.46202424107511     
  9.403847379881286E-002 -0.633780947219882      -0.129311849738793     
  0.439394423597362      -9.123529314797146E-002 -8.061716231991785E-003
 -0.542763680157398       0.171440629510891      -0.383915817547126     
 -0.772585503362428      -0.651059989123582       0.273076156415531     
 -0.322896173262533      -0.813062430616200        1.12241863594296     
  0.658689930926310       0.364946008276157      -0.453332439965142     
  0.319282981421602       0.100695359796449      -0.392022415954254     
 -2.537067627523281E-002   1.40000936683373       0.860386610856105     
  0.782298971706321       0.805163441578309      -0.444180720230001     
 -0.190846504089621      -0.880118282919489      -0.191414929903774     
 -0.798403438257473       0.377681358935340        1.11762884410736     
  0.577745366949625      -0.387798252231822      -0.722515196954399     
  0.623705604360419      -0.190365627770101      -0.161862535421683     
  -1.04189144404314      -0.510389929924944       0.531020307150941     
  0.431249086722481       8.672957839707701E-002  0.309743424827702     
 -0.889931204494480        1.07164692584910      -0.190751872229045     
 -0.430070381708372       5.197252011355747E-002  9.133474669536798E-003
 -0.331203757017392      -0.263338687815810       0.443229392481321     
   1.05978756883725       0.718207583604477      -0.303082578213429     
 -0.361737474936032      -0.510280028387073       -1.17873584529572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.9449738215831       -28.1438704337893       -47.4752515447895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.36989527484703       -11.2848932800464       -14.3040852258149     
**************************************************
     Configuration num.   1070
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064402572160614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96197509211263      -0.129139743856452       0.226032843985531     
  5.192793465826769E-002   8.07181924320225       7.586733183524004E-002
 -3.833982610148278E-002 -4.382970004217111E-002   8.15674073780883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64026679067221        4.14873149811625        8.22883823980481     
   3.54400177243119        4.26107318619810        7.84850222266371     
   7.42914664247563       0.225744019883867        8.05861292304653     
   7.41421695585356        4.12108821165594        3.99684237209803     
   3.61795103053078       5.676003120636803E-002  0.109427955976340     
   3.56377523181611        4.34197744691493        4.14677888016077     
   7.76680675661947       0.174078898572891        4.14432735047653     
   3.68312091408905       0.198967979847710        4.06614877265249     
   1.57871357576020        6.28354679460718        2.12708144854664     
   5.63117202865160        6.39484548621305        1.98573211119889     
   1.65516913596253        2.32709249139209        1.98453516169313     
   5.50975937266420        2.18255113107127        2.11405981383044     
   1.57169346928198        6.40717481585059        6.11613344392076     
   5.69563475623115        6.27696374881935        6.13430687002023     
   1.51759111827243        2.17744246112830        6.13277280883818     
   5.50573086087630        2.19701269406687        6.11440502422325     
   1.61632315554259        5.70413569267309        8.11592113772589     
   1.64961137778655        4.34046841396727        2.60682012016560     
   7.45322829578301        5.56482758525214        2.19815814887678     
   5.61576088379500        6.37446934903105        8.03194536322333     
   4.94754667785404        4.05972657630995        1.85786306923935     
   3.64718154263777        6.63664319604580        2.12478800113101     
   1.71074483526965        2.59302703924820        8.03680229299673     
   1.26757004456603       0.192202595718875        1.54995936256265     
   7.46993291452976        2.65304150744864        1.79046684640534     
   5.38953541553226        1.59950758258784       0.210126417860609     
   5.95262955911909       0.235748425059698        2.53540098329932     
   3.66071679742527        1.45387486316969        2.06858042034162     
   1.51889965646512        6.66384443717614        4.06526343720632     
   1.20938402520821        4.59221282454152        5.72637986206679     
   7.61658626233237        6.75386063191570        6.04108331709330     
   5.46960051289453        6.00999356324639        4.21376362522677     
   5.77937754988591        4.04445302967119        6.52556321580343     
   3.77961998567440        5.96152622428264        6.01984742276702     
   1.47166620508997        1.90383971577148        4.13813623321893     
   2.04857897256011       9.769827819099515E-002   6.48203605225250     
   7.59193833724575        1.74043612274695        6.29517648529055     
   5.58573616063674        2.61612823713566        3.99443116770136     
   4.96591102935580       0.265083812618824        6.00643608099802     
   3.50447254357201        2.73730071324474        6.05935502820853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.127359931714     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.959975669576107E-002  0.329196666005925      -9.875717434434297E-002
  0.398179043805579       6.585102104250663E-002  0.789801834977811     
  0.180999958525404      -0.375999331713958        1.00903809917723     
  0.890305707029475       0.811198927893568       0.513789884172835     
 -0.597709251931101       0.351260098702411      -0.514859512677622     
 -3.239734449005269E-002  0.509680775666675      -0.256729930329370     
 -0.578777029794957      -0.229830715619346      -0.352941898987109     
 -0.524539335204795      -0.822077284023119       4.708078711334587E-002
 -5.241777378605122E-002 -0.173683929803091      -0.917512705104516     
 -0.296169461336870       -1.74061791319089        1.28894431349815     
 -7.222289339409836E-002 -0.523831626084038      -0.287469661314917     
 -0.354855112092060      -0.287458276871919       -1.60012076308069     
  0.743753022012643       -1.49216142056136      -0.215435322136999     
  -1.01555791586297      -0.219740527152745      -0.950400476843098     
   1.93327852942760       0.764000302517671      -0.784850366430834     
 -0.694423631116857      -0.611713226668876       0.651708529050323     
 -1.995368843465288E-002  0.771597777335261       0.656356622502123     
  0.895017373553952       7.639617723109188E-002 -0.303852105276955     
 -0.196919978453764        1.35734808187809      -0.793142177358350     
  0.497801143542378       0.534339224609699        1.56663972141034     
  4.771475993480324E-002 -0.381952667320098      -0.349596629500431     
  0.371125680821747      -0.275910814531393      -8.295522725331560E-002
 -0.561651120556763       0.187733305033969      -0.415931631748658     
 -0.692376314734169      -0.640066124755261       0.148573973502180     
 -0.596292898891857      -0.815099984646130       0.982096347607334     
   1.10589946978044       0.778303826457090      -0.153396503577067     
  0.346056373703671       0.306047994431358      -0.191288265883248     
 -0.180889960966786        1.53070677456828       0.879125788344591     
  0.862882639778673       0.894946864741895      -0.816703900249637     
 -0.235517488076222       -1.15911169067040       7.072792314629615E-002
  -1.43550688990804       0.331334868209171        1.17849672023062     
  0.816631357795925      -0.337292102756952      -0.486278509733024     
  0.829239993262009       0.100539513041035      -9.827052408454359E-002
  -1.19216522846570      -0.566988184100503       0.571938038788324     
  0.465739655512904       0.119031554350097       0.166932364736754     
 -0.973692049012879       0.664351768340210      -0.246555592579012     
 -0.843525370065731       0.161750432675339       0.237322037231782     
 -0.218596624440209      -0.579456931865629       0.281295274163852     
   1.35525579100348       0.976079468043817      -0.379775859209598     
 -0.345524768029298      -0.409584638186745      -0.756101197410302     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.6264568149218       -19.6831518913686       -46.5912082533145     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.74283442186177       -14.6496806902925       -15.6962428782732     
**************************************************
     Configuration num.   1071
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064402572160614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94851089640732      -0.157726238181082       0.239850026532318     
  5.184625166490773E-002   8.06253366904622       8.048401134443056E-002
 -3.833275215247076E-002 -4.382161317545842E-002   8.15523576572224     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64195168506669        4.12379520464093        8.25882554373114     
   3.53814816767903        4.25465759143230        7.85081945214332     
   7.42484235082703       0.210132966316830        8.07368333593499     
   7.38682899902939        4.10644007962995        4.01820722328128     
   3.58138088965206       9.495996738707521E-004   8.26432301896593     
   3.55641611597002        4.31589198685687        4.15866705369655     
   7.75378456821912       0.138146972682743        4.15745464494186     
   3.68132659445102       0.184102393341960        4.07323665328438     
   1.55757453121320        6.25487266994951        2.15055368763042     
   5.63776833037221        6.39069911874450        2.01869232980946     
   1.64429079913071        2.29235434500250        1.99088831982919     
   5.50066001422165        2.16160824289644        2.12356038759722     
   1.57845986924713        6.39313676550451        6.08421030259247     
   5.68658260285694        6.25197386253511        6.14651475503890     
   1.53086152288724        2.18453967800339        6.18923180960536     
   5.50794271500970        2.19668184305522        6.12399202709561     
   1.60734154706900        5.72239842635884        8.14983825921972     
   1.65599720944983        4.35904640005830        2.60993129120958     
   7.42680223130592        5.55112886523700        2.19497168152844     
   5.60288320509949        6.36730775498736        8.07597973786757     
   4.93589041975783        3.97445515123417        1.88664461976243     
   3.67119781339797        6.64054542733656        2.15087437748827     
   1.71712533563811        2.60825957788417        8.07261296413576     
   1.21884656369595       0.173935610301176        1.61757826751677     
   7.48361169097044        2.61991718583280        1.83576575904355     
   5.35554235269618        1.56880997055955       0.179848345416976     
   5.98241443361461       0.215549025381876        2.50121802346506     
   3.66832470199575        1.42994308926028        2.09623262337911     
   1.52923236209789        6.65480356327027        4.10777504680882     
   1.21759109093072        4.59956750441941        5.69141163515451     
   7.61799642010917        6.72500135450879        6.08252568704416     
   5.44158314013784        5.98806589112860        4.19500455608898     
   5.76533143115679        4.01358313534427        6.53758583045958     
   3.76358760573694        5.94277106922365        6.05369974905855     
   1.47141854450452        1.90571103863092        4.16942813385020     
   2.02269722976054       0.133155572529722        6.50253496980930     
   7.59714148869918        1.70620335559457        6.30858616436166     
   5.54903036935845        2.62034036990008        4.03090277081142     
   4.94892649980783       0.255919334341290        6.01965672348915     
   3.48152082965584        2.73029871580930        6.01889377793510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.196205240696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.626207231883064E-002  0.393656838087064      -3.250564135522487E-002
  0.409379962467952       6.177867730769028E-002  0.879354408251755     
  0.150470257431234      -0.601606105618530        1.06794161410127     
   1.03555123594511       0.635600524426415       0.414845377795840     
 -0.741798452548438       0.132326117197541      -0.442830597596963     
 -0.209723410468548       0.461289842532066      -0.417012567027464     
 -0.347629462147466       8.828309783235262E-002 -0.290082140075824     
 -0.673497775589256      -0.699205384631910       0.117587741050186     
  0.183623079880281       0.218655134796670      -0.967692892924596     
 -0.556067119457303       -1.80591504400108        1.13030325553161     
  1.040959138035082E-002 -0.341043460137671       2.044002001141603E-002
 -0.311590226886956      -0.477713913085328       -1.44488560147173     
  0.827923008410395      -0.931899973574508       0.429267202127805     
 -0.929627642047244      -6.309760419957282E-002 -0.655661837465552     
   1.78271605745462       0.517029588291836       -1.68238801956184     
 -0.861681435898210       -1.16054795706342       0.654377171905782     
  3.100001688325277E-002  0.538066031371856       0.304197538627146     
  0.723685394407935      -0.190680661890341      -0.272449901079771     
 -0.215350966982508        1.16068926529170      -0.583828776718340     
  0.480160038293232       0.360455067227501        1.25352556790058     
  3.798357813282834E-003  2.406813011990925E-002 -0.568038707275949     
  0.343082178898606      -0.378639999153526      -0.171067717329714     
 -0.502666327257582       0.223691676486368      -0.428684129014617     
 -0.488783858911392      -0.569530660293091       2.469557123227297E-002
 -0.801450497475717      -0.664926381991870       0.798028078718613     
   1.33766597441526        1.12159449414163       0.145381263927706     
  0.317597308986668       0.529717837274668      -1.638282496580663E-002
 -0.276259444883850        1.48787629479659       0.679860571118382     
  0.867012008934440       0.951019406638164       -1.13465639658488     
 -0.296042481613643       -1.32398058224844       0.312969532335364     
  -1.78219967884066       0.194572713800066        1.07304651135102     
  0.940431200988166      -0.292221931651687      -0.242544325377125     
  0.930604597352893       0.419892900705171      -9.234170359910055E-003
 -0.994145511734895      -0.493311052520511       0.489334970033409     
  0.421680062693326       9.691256239936279E-002  2.023088646202632E-002
 -0.910756380424416       0.104512912513611      -0.245157581577282     
 -0.991817317548771       0.341420292488642       0.382723894636159     
 -2.740230432755592E-002 -0.785166783544333       5.507985814585745E-002
   1.44304360138246       0.983911925070882      -0.469588260625088     
 -0.261914823800435      -0.279394444236842      -0.204273212068423     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.9004256873376       -9.37550685115424       -47.2316690493534     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.73755385783045       -17.6792551945371       -16.3721663213060     
**************************************************
     Configuration num.   1072
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.064402572160614E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93316163002994      -0.184014553709622       0.254598633085476     
  5.176654761689438E-002   8.05312605118152       8.450710277682855E-002
 -3.831597922161674E-002 -4.380243853115708E-002   8.15166734973646     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64289170946572        4.10258106505768        8.28644739143421     
   3.53165376060486        4.24950808965272        7.85263589857611     
   7.42016933478645       0.195615465535100        8.08866414036158     
   7.35964477353104        4.09451210226039        4.04077723124104     
   3.58312324549402      -1.136943532574011E-002   8.26149064204078     
   3.54798898920398        4.29149787281351        4.16840900719767     
   7.73954788076750       0.104942902413120        4.16960560658341     
   3.67773056896581       0.168312526011946        4.08011979035432     
   1.53644878570330        6.22800123638247        2.16632527372755     
   5.64177140434126        6.37910149927088        2.05895477851896     
   1.63340789781458        2.25657517555129        1.99695766655490     
   5.48938872653533        2.14161948391233        2.12613003169536     
   1.58725649191682        6.37641051838661        6.05190965011287     
   5.67430680268517        6.22578971377524        6.15461971308651     
   1.55286018123866        2.19388450817494        6.23722902722929     
   5.50451171721974        2.19256167225986        6.13317217052744     
   1.59979765418227        5.74823651106049        8.18311539538543     
   1.67184809412269        4.37431512282416        2.61017385556256     
   7.39624105546395        5.55496211308885        2.18347074299696     
   5.60260836249879        6.36509545163930        8.13827933983851     
   4.92286898465884        3.88843918012940        1.90703313891460     
   3.69634123593278        6.64120470315862        2.17486441510857     
   1.71745784615604        2.62320549446580        8.10307329617967     
   1.15946483117463       0.147360827161882        1.68399486848809     
   7.48638410470356        2.58231541858639        1.88683533415033     
   5.30283829901497        1.51221873812626        8.29573660719112     
   6.01365308767370       0.201758908307332        2.46529737761890     
   3.66650623527268        1.43175159640158        2.13173812851678     
   1.54976279404455        6.65789686851206        4.13714180838037     
   1.21728066383367        4.59291784266616        5.65814539285811     
   7.60244961968543        6.70518854783787        6.14697341453245     
   5.42304872316349        5.96074567834085        4.17386822342059     
   5.76210142945667        3.98818326122510        6.54940655553918     
   3.72423405802717        5.91620950239404        6.09234627424900     
   1.47535040354684        1.90692260650968        4.19826118036330     
   1.98426130554466       0.166895520874921        6.51893717276613     
   7.58980252319629        1.68064175151958        6.32990263664139     
   5.51075686241751        2.61466753497091        4.07425066335278     
   4.95277641701372       0.262930177096676        6.02356886496718     
   3.45377683860906        2.72221450946160        5.97531329264589     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.368800469128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.164103009539613       0.402046465624603       2.064698242440403E-002
  0.443337553418060       1.328334085526447E-002   1.04421083067662     
  0.102375789388165      -0.798753132933395        1.14530643823357     
   1.09487406128480       0.376290930231434       0.264075769209887     
 -0.757143663129769       2.592200120949204E-002 -0.305914375445327     
 -0.374178508370818       0.358095294014340      -0.646683337305753     
 -0.230525538866841       0.444787934196799      -0.170420023520500     
 -0.768505528294082      -0.472626906386011       0.104809778418846     
  0.360738563818592       0.647372358944831       -1.02621292841815     
 -0.821554575026653       -1.75202042550515       0.858532921000834     
  7.618725497894831E-002 -0.188614670871972       0.304975241850783     
 -0.116521708183616      -0.833598247390572       -1.12038739392277     
  0.626706135824085      -0.504269791322907        1.06126235161512     
 -0.869416206421002       9.263408650315154E-002 -0.136524076354064     
   1.21594442439093       0.263101753042276       -2.47227622208027     
 -0.839354790248894       -1.51763483145533       0.665631686701961     
  0.109495775803363       0.281293794001837      -2.010711672090363E-002
  0.489646631743056      -0.442716723177161      -0.228890038014473     
 -5.030110282152340E-002  0.745591695931333      -0.242083183011620     
  0.307651814561919       0.214552451076920       0.740854108690278     
 -7.399688378017720E-002  0.668201214558878      -0.743863990710500     
  0.225433446448240      -0.378990452535220      -0.253931972436028     
 -0.384192950787457       0.265794686500459      -0.400166131781363     
 -0.170143320545820      -0.428832637292408      -0.107659120806235     
 -0.892701042233147      -0.411128065347036       0.624073444912905     
   1.25409157254875        1.27772324130505       0.424746970201323     
  0.194172191022629       0.738445583222515       0.151197648896157     
 -0.335694803142496        1.21808594354198       0.360131172278980     
  0.786154044775819       0.916864371247114       -1.29574596675389     
 -0.334562182660572       -1.26286381496700       0.492854784445942     
  -1.70091194398955      -3.889176567166485E-002  0.754956457381762     
  0.999637081868057      -0.241048312273938      -6.613178250614193E-003
  0.898247566182211       0.719038500469899       5.522376899841786E-002
 -0.580188664678390      -0.275781379728345       0.325710707026090     
  0.344584214777819       3.494470402020597E-002 -0.161653465379024     
 -0.654695881166815      -0.402146752388944      -0.174623626699696     
 -0.859034611210604       0.530440303434247       0.434832967568587     
  0.202110875662586      -0.846691288703637      -0.191013263911441     
   1.32160713598451       0.726893958632982      -0.523682873782534     
 -8.669843086178859E-002 -0.167119915943023       0.385472981207140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1210472646821        2.24098373327980       -47.6073523805927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1018439546873       -20.0679792712873       -16.9438684297279     
**************************************************
     Configuration num.   1073
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.094605854788755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91578504933457      -0.206236491966658       0.269436776074186     
  5.170087227897143E-002   8.04396274855047       8.586251842169551E-002
 -3.829567479882363E-002 -4.377922672110269E-002   8.14734761411326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64163628862501        4.08576822218118        8.31231293883575     
   3.52505869750315        4.24652704768284        7.85331935610674     
   7.41305214027238       0.183152833707103        8.10502076114519     
   7.33130474460017        4.08648474481145        4.06370423869108     
   3.58353345356698      -2.179192157546388E-002   8.26006108319259     
   3.53663934865855        4.26792081188334        4.17539118933027     
   7.72395458114372       7.767152944780345E-002   4.18158704063692     
   3.67313805507713       0.154742967845034        4.08727250509083     
   1.51610732999978        6.20400047674273        2.17484742547724     
   5.64161991542014        6.36047869233794        2.09989057362005     
   1.62216938413417        2.22251385449881        2.00554455170614     
   5.47767072611417        2.12381197476309        2.12224051785883     
   1.59847156802531        6.35823252812975        6.01967878905637     
   5.65751412190094        6.20270241251098        6.15840477193965     
   1.57836418471515        2.20521251685070        6.27410789317824     
   5.49511779718317        2.18490674875416        6.14703343948420     
   1.59176661170384        5.78098215589691        8.21549593656548     
   1.69563964848876        4.38584507233891        2.60541958498206     
   7.36874269852967        5.57364378541092        2.16611300574776     
   5.60501947712948        6.36889621304757        8.20601027812414     
   4.90863088997397        3.81338302371629        1.91474070665511     
   3.72394400708941        6.64050185215274        2.19346217988848     
   1.71324368062226        2.63750530279733        8.12784503582584     
   1.09494671566266       0.117387815089813        1.74497267777380     
   7.48039538403151        2.54163347550563        1.94438302595199     
   5.30392682770960        1.51544313272222        8.25224320332319     
   6.04528873180147       0.198470683629800        2.43011503119634     
   3.65359884896921        1.45598208850574        2.16924918890708     
   1.57874307284463        6.67541630372827        4.14472337594140     
   1.21446202914224        4.57266655125915        5.63221485280901     
   7.56846612364149        6.69566432856679        6.22251290742495     
   5.41931697156873        5.93013608001485        4.15214734488516     
   5.77034742159570        3.97201248148399        6.56242118685918     
   3.67067098452686        5.88768892519870        6.13195983043211     
   1.48393890012064        1.90746859191136        4.22165996164496     
   1.93384179459540       0.194954397186099        6.52901255499808     
   7.57175405370326        1.66616150434155        6.35435758040103     
   5.47019462926776        2.60239673096491        4.11818538667742     
   4.97457204387792       0.284436259479783        6.01319111362497     
   3.42308980371472        2.72104125617379        5.93797688871686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.438584552030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292432676462733       0.371031554165599       5.622355516848197E-002
  0.491368144650133      -7.571662868448692E-002   1.30970854306721     
  6.537498923147177E-002 -0.916901128306226        1.23852106353678     
   1.07076777045310       6.057933379785595E-002  0.113764737956925     
 -0.663581830684103       1.108616475123751E-002 -0.143968524278939     
 -0.469188542375361       0.251814448761954      -0.920215026383432     
 -0.255768487336336       0.805324814335237      -1.484217024365216E-002
 -0.800959545140026      -0.169561555728832      -2.286752972349314E-002
  0.502185315645656        1.08958638274593       -1.09502925582402     
  -1.03727405995983       -1.50422960270635       0.537266749933547     
  0.121196368843887      -6.131672829888776E-002  0.507875421437053     
  0.189018110300312       -1.33664083940564      -0.727082359826330     
  0.136910452207842      -0.171135280396608        1.57625451570375     
 -0.791439243449208       0.197843874532919       0.385343696724125     
  0.382779776955157       2.957770886000434E-002  -3.07779458365113     
 -0.623475606426434       -1.56078768432172       0.630880392769061     
  0.219527416288676       1.273192010681248E-002 -0.296723579716131     
  0.230050581373078      -0.685551093829298      -0.165758815665073     
  0.268377123307316       0.128393930940972       0.151172124756613     
  2.992170869780293E-002  0.111472672752963       0.180823516901247     
 -0.162964175171043        1.51416581197463      -0.865107558845299     
 -7.156032927035343E-002 -0.289241742274047      -0.309635179587625     
 -0.252308823228671       0.294856174094686      -0.342046926283676     
  0.243007540643353      -0.222286956617774      -0.270375258967887     
 -0.876399157074489      -6.891303852528889E-002  0.442280609119234     
  0.927622774705535        1.25786730351242       0.688552661915425     
 -5.536566715210646E-002  0.821329263944476       0.299170379265258     
 -0.380282506034007       0.774464032993447       1.310709144756858E-002
  0.627439350368398       0.710658824377893       -1.19582315326118     
 -0.359077496969961      -0.969536710904854       0.582426956443264     
  -1.19887647726868      -0.387879146041958       0.247365546189264     
  0.981809786266600      -0.194763971285871       0.258463050014921     
  0.754731278254223       0.940164120957205       8.619110103087575E-002
 -8.040192025587016E-002  3.432004260645330E-002  6.258673570518304E-002
  0.256788552299961      -4.252367465951348E-002 -0.346560597925772     
 -0.234489668170868      -0.815380773518201      -6.173797041797349E-002
 -0.548332016422750       0.695679058400257       0.426636519179854     
  0.440515288778659      -0.771554805733247      -0.395652174060274     
   1.00795862269638       0.232704398858995      -0.506103758714952     
  0.201185669521851      -0.118510182015387       0.941602189136882     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5056450616699        13.7549399316934       -46.4136639716102     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5989795660922       -21.4684242069481       -17.7531912829255     
**************************************************
     Configuration num.   1074
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.094605854788755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89936143552872      -0.225088919527077       0.282310480863891     
  5.164661100231242E-002   8.03670885907216       8.742227721902479E-002
 -3.827724030464664E-002 -4.375815259446516E-002   8.14342570301237     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64224733812325        4.07328617546533        8.33736900582561     
   3.52141626918253        4.24624598311729        7.85498675144637     
   7.40596274191360       0.171768629673256        8.12313784481345     
   7.30424535748122        4.07992963167613        4.08416044960623     
   3.58362852061916      -3.027528018764044E-002   8.25890593329481     
   3.52628036709601        4.24757500644612        4.18064899330300     
   7.70928945405630       5.396412051089365E-002   4.19286345576075     
   3.66779533061065       0.142228128730153        4.09389913870299     
   1.49653733498302        6.18605411055856        2.17738007245404     
   5.63763496316036        6.34080181646150        2.13904311728237     
   1.61176109333661        2.19242547501113        2.01834589532574     
   5.46996022626333        2.10567212781293        2.11413909239560     
   1.60823854899748        6.34008621107094        5.99363183542041     
   5.63510162934214        6.18261610285926        6.15961258113615     
   1.60401985406371        2.21528817947257        6.29694438681096     
   5.48534945615081        2.17347615004770        6.16508019832995     
   1.58869882381311        5.81645329555478        8.24505565586277     
   1.72310133025221        4.39017739345899        2.60044171546646     
   7.34962600880359        5.59581644054449        2.15293315381072     
   5.60436680980417        6.38017212957246        8.27685793044759     
   4.89542606067970        3.76283949454085        1.91046073733206     
   3.74334355031455        6.63903599648619        2.20560079220748     
   1.70435518094967        2.65647445800517        8.14862322190320     
   1.03525831800429       8.118450619319038E-002   1.79668067141752     
   7.47101570863944        2.50539156574123        2.00272379535476     
   5.31445315534459        1.53899655220250        8.20454273673059     
   6.07726782195748       0.211607288937973        2.39971087475336     
   3.62950082366045        1.49009581266102        2.20612291399215     
   1.62057113775649        6.70431257223499        4.13116644573596     
   1.20658876291361        4.53935268693346        5.62016433453582     
   7.52449803807581        6.68437523476415        6.30029596814435     
   5.43322269381076        5.89900677248820        4.13615242218328     
   5.78929579250149        3.96525577299490        6.57756093780257     
   3.61630887779955        5.86466437847771        6.17614006840749     
   1.49630294944406        1.91066990575725        4.23557481683202     
   1.87483646250559       0.218506566802265        6.53585919840736     
   7.54887842132165        1.66311442169789        6.38509363361846     
   5.43729716924512        2.58316394012748        4.16309125664776     
   5.00680065823538       0.312491582789564        5.98984499889144     
   3.39677311118847        2.72121594298128        5.90962384012152     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.275028704200     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.447596929591075       0.320007142304908       1.374332783852952E-002
  0.549476625663921      -0.253423417215477        1.65898214756651     
  3.930503435243895E-002 -0.935691485541859        1.30602403099442     
   1.02781557114408      -0.279793619898063       5.046419384816067E-002
 -0.514592041644491       4.611832075582300E-002  1.799569359472377E-002
 -0.514869937389519       0.129787151398252       -1.20242687705240     
 -0.340341077487413        1.11053603427096       0.191698208995421     
 -0.788465594502846       0.187810648056465      -0.218217483091682     
  0.665766964247313        1.36652695440593       -1.10577099067922     
  -1.16863797530054       -1.14204145803124       0.193639276837609     
  0.142223581970355       8.557357790779231E-002  0.596574292324617     
  0.405706843127986       -1.57240393599515      -0.373004825485102     
 -0.465027742851812       6.646748638975475E-002   1.87981851921583     
 -0.620213386152997       0.247629500205358       0.837014770607208     
 -0.550959827733247      -0.116214522961180       -3.37217531307914     
 -0.297242640422655       -1.23179981490153       0.548367044364231     
  0.313869887497903      -0.208431462426203      -0.484355546612142     
  2.198708154102279E-004 -0.811444774484500      -0.117310119027308     
  0.580367110902279      -0.462337416873353       0.452468292387657     
 -0.262368152931416       7.731657049388657E-002 -0.345645385570334     
 -0.180741675681133        2.15302687363124      -0.854289172844360     
 -0.330635020469903      -0.144176029419852      -0.310712417769837     
 -0.121729368252352       0.252822511813858      -0.290665747223337     
  0.626879266359317       0.100576859091354      -0.473582039953363     
 -0.738826272012004       0.227027446587620       0.290181836191862     
  0.479121039794903        1.02349252827555       0.957926932534670     
 -0.397880911459024       0.636314693552865       0.396008661906976     
 -0.369821423544478       0.308353966179760      -0.299431668846886     
  0.397229692644325       0.367639565013237      -0.768319617588041     
 -0.310743072856358      -0.515283572447061       0.587620884647131     
 -0.589753805020490      -0.710450770587219      -0.343544221497093     
  0.849768382160632      -0.126115909966568       0.501029513464618     
  0.520688494901440        1.07072899666040       6.643771866028532E-002
  0.411047461735594       0.355330669267095      -0.288825955561189     
  0.135287851685812      -0.165093029036385      -0.489995140878032     
  0.233739287483535       -1.11081132577681       3.158511239163143E-002
 -0.121788175701369       0.771362859041061       0.346671639444134     
  0.611858443766407      -0.591730238146010      -0.569487766922516     
  0.611969960265460      -0.444662291754812      -0.423424116996572     
  0.535271389170051      -9.056887036231850E-002   1.37406804864487     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.84176127758616        22.0825262144510       -43.6238750143893     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.6785993833778       -21.8734424889230       -18.9396833900704     
**************************************************
     Configuration num.   1075
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.094605854788755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88440908680436      -0.242189239465573       0.291271632593278     
  5.160412689785748E-002   8.03068978606158       8.817202874812932E-002
 -3.826007286788811E-002 -4.373852695501566E-002   8.13977335648378     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64307451942571        4.06388504924026        8.35855762469229     
   3.51978744395267        4.24727094774347        7.85896879526942     
   7.39885380517882       0.160139433013429        8.13908302391238     
   7.28040020050153        4.07553015644312        4.09876545990424     
   3.58485352558703      -3.805666598379707E-002   8.25606547847449     
   3.51645800041165        4.22896595486208        4.18202492852278     
   7.69515415138728       3.353777882742457E-002   4.20129203856420     
   3.66323012148831       0.130802848826995        4.09828548326122     
   1.48136757114914        6.17296344628967        2.17561206683699     
   5.62873798792031        6.31651376762970        2.17411332174983     
   1.60266567369510        2.16397389767275        2.03410106725204     
   5.46609027028297        2.08405062125271        2.10056968655641     
   1.61377500030480        6.32749900429049        5.97410462466958     
   5.60910241120255        6.16491365530758        6.15857791036720     
   1.62608929965467        2.22203642354781        6.30416201393929     
   5.47613130707843        2.15541966990346        6.18182003432253     
   1.62778619962651        5.89505595536081       0.127377985593167     
   1.75298826399974        4.38584587875195        2.59591809045116     
   7.34817460047388        5.61057009186014        2.14495341137525     
   5.60215199352592        6.39576016019428        8.33979181174374     
   4.88094163688541        3.74446628205105        1.89322723291100     
   3.75072267760644        6.64255983419275        2.21162364152773     
   1.69149785143613        2.67497578860785        8.16856031135616     
  0.984766353150515       4.356907956695814E-002   1.84097317178396     
   7.46023122627417        2.47469184239715        2.06241266900388     
   5.32873054769833        1.58177509927937        8.15474719941236     
   6.11019360211531       0.233021162602422        2.36885411655312     
   3.59753593382209        1.52915574746456        2.23767981771910     
   1.66736832775976        6.74068473169084        4.09992970629149     
   1.19201180778872        4.49972781889785        5.61878395263009     
   7.47968794492439        6.66798304741530        6.37364015042813     
   5.46289142983563        5.86918327990456        4.12533914920800     
   5.81570905863603        3.97617227126679        6.59327629960901     
   3.56651483501593        5.84605308226735        6.21549326957953     
   1.50681240405432        1.91100469267467        4.24029355801149     
   1.81996503062030       0.231735567953633        6.54131725910356     
   7.52594708068294        1.67324722862962        6.42005947532352     
   5.41628836840463        2.56080093160753        4.20379756517462     
   5.04786318367352       0.333406674450455        5.95358836664397     
   3.37678390263726        2.72382749189311        5.90106607656137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.956016518205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.622927501833968       0.269688169809836      -0.134187876343852     
  0.642344865132646      -0.469787963856303        2.01083843208072     
  9.783482679509499E-003 -0.888319021178024        1.33132473100198     
  0.980038589431604      -0.600866120406554       0.117483718733597     
 -0.351381764416804       7.409850869071459E-002  0.145570281657071     
 -0.474345193896459       1.409115379676093E-002  -1.38473055502678     
 -0.487079013463001        1.26603802049757       0.436474306272865     
 -0.741384867736160       0.512519398665117      -0.403501194529687     
  0.871487722087635        1.43467469595873       -1.05040317331542     
  -1.07211963050508      -0.825684584740311      -0.185813965945686     
  0.114459942151581       0.273575465519773       0.581641652716184     
  0.400167477101887       -1.11923956530756      -0.117372921689048     
  -1.01184527945242       0.126362599248344        1.95334335005580     
 -0.390951091013675       0.201340829520111        1.15417726484546     
  -1.46451476088599      -0.172732463453801       -3.24701999545143     
  8.723498619497073E-002 -0.400994902730145       0.442995936947171     
  0.396969525514942      -0.365441862820053      -0.563725587370069     
 -0.181199178406064      -0.803195517787742      -0.101482581724092     
  0.537925207192947      -0.850357323906253       0.638431683970590     
 -0.538476083773701       0.111669114379272      -0.661236215546477     
 -2.499890224916390E-003   2.19182750822737      -0.679679822284356     
 -0.429912888555179      -1.599742912852483E-002 -0.266852639520844     
 -1.658613363287048E-002  9.315431811093328E-002 -0.259586422049103     
  0.942703440991892       0.538831755016418      -0.738743163637261     
 -0.363449834812286       0.420796281950986       0.164172303260902     
  3.045781299853627E-002  0.599437892076822        1.14145725411044     
 -0.800518336882631       0.246297759585910       0.462085668198094     
 -0.434522694087693      -8.779696367342860E-002 -0.539584538061176     
  0.128762844435949      -5.231236288086543E-002 -0.134081399375245     
 -0.185585127599475      -5.607174697751068E-002  0.546335942365617     
 -3.690012788073702E-002 -0.905894911247099      -0.897898233357765     
  0.605222357505104      -2.983303941674900E-002  0.620424684271592     
  0.205999578616915       0.923383731796915      -3.470919463645181E-002
  0.838900952460931       0.653740071985788      -0.656160108320460     
  5.755135877232794E-002 -0.269545907584448      -0.646726549376318     
  0.651485388092461       -1.14479475767586       6.228913502007086E-002
  0.362537608416005       0.735038028281162       0.210635460695555     
  0.669889272098516      -0.382694919822185      -0.587321336554780     
  0.204664937199131       -1.16455424693325      -0.306513462973748     
  0.878854737101313      -8.902680464196297E-002   1.55077735368955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.36573271799941        24.5318791851219       -38.3380517772095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.3606968402561       -20.1226247701516       -20.5720583835630     
**************************************************
     Configuration num.   1076
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.094605854788755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87015577266676      -0.255316499560194       0.297681334371093     
  5.158224045086146E-002   8.02618673120947       8.661161340951429E-002
 -3.824314676462200E-002 -4.371917720556256E-002   8.13617235329458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64302535149173        4.05919614346137        8.37646701935377     
   3.52028700469879        4.25051317179047        7.86464612799307     
   7.39172399880911       0.150954262383022        8.15317730769864     
   7.25821239842933        4.07409088211380        4.11063397070661     
   3.58605530078013      -4.335526836176060E-002   8.25240446416570     
   3.50605656540199        4.21270899788641        4.17878784886996     
   7.67989362659497       1.808405421418185E-002   4.20601524423492     
   3.65788536750436       0.123582856714047        4.10008011324768     
   1.47130386067751        6.16907207034977        2.16776310439007     
   5.61768418361468        6.29202158300485        2.20362355432238     
   1.59205498391829        2.13559225795823        2.04968606014646     
   5.46664856485612        2.06322661761900        2.08539416003011     
   1.61338399492189        6.31998125098330        5.96131292999003     
   5.58141414551989        6.15249813193716        6.15724406401585     
   1.64054055694754        2.22748349788261        6.29698776227619     
   5.46719572338644        2.13802885305407        6.19754149008164     
   1.63493315352909        5.92560551657669       0.146470705837276     
   1.78087867780422        4.37547261570517        2.59173524682053     
   7.36249202806617        5.61668124549857        2.14186121260756     
   5.59697082914627        6.41506364280650        8.39210739940000     
   4.86544942178478        3.76132082612218        1.86693238867444     
   3.74204587121774        6.65446966888786        2.21019303848800     
   1.67775009305091        2.69081363844277        8.18466240772684     
  0.950132707765299       1.311261693537375E-002   1.87230641082345     
   7.44482699083460        2.45811319028571        2.12134765219508     
   5.34062152489535        1.63924110280042        8.10724956130484     
   6.13670698284914       0.256964718954754        2.34202362498105     
   3.55697401214410        1.56365457596372        2.26266861814263     
   1.71930418932342        6.78027124965889        4.05762967779137     
   1.17000845413088        4.46380891747037        5.62684197953564     
   7.44126633640408        6.64544261179580        6.42917980675761     
   5.50342866987679        5.84567146321157        4.11785086694302     
   5.84385749993093        4.00008952582796        6.60861537070084     
   3.52521417003692        5.83875193764740        6.24431214453672     
   1.51690772420631        1.90704221748289        4.23072857337279     
   1.77523128565366       0.233469025627564        6.54454824242323     
   7.50950300911847        1.69685579955234        6.45474681691556     
   5.40191888793170        2.53637084269073        4.24238237212519     
   5.08956888990179       0.342579343164440        5.90812616413226     
   3.37298829471706        2.72730877473959        5.91451650137128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.632706792247     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.784451345648030       0.219261339759267      -0.283416491761795     
  0.736912667298437      -0.660483822337307        2.37215281907712     
 -5.056844641496602E-002 -0.849640284411250        1.32146623713281     
  0.967863113573441      -0.876943585808982       0.208714860494373     
 -0.234210494161765       8.128292715675178E-002  0.264039949721495     
 -0.356298219375799      -7.498949086856821E-002  -1.51567476159358     
 -0.628445390616197        1.26581395177088       0.640552897870910     
 -0.659583158974942       0.782484335137230      -0.579960772242806     
   1.19352555276482        1.22323031838925      -0.893705337318875     
 -0.887520274862000      -0.625445472470713      -0.625942834081266     
  8.706775345691614E-002  0.526260609926143       0.507663563506735     
  9.863407571819727E-002 -0.164098379317570       3.272299108927908E-002
  -1.40892851336397       0.120485726885494        1.84147106594336     
 -0.157066349583109       0.120471876261706        1.31007942925294     
  -2.07774840451201      -0.217285298099310       -2.80184689137288     
  0.398847876419969       0.459815847019944       0.271198205275937     
  0.441944797906159      -0.453223052083885      -0.588214461329269     
 -0.329276662575212      -0.637572829530186      -0.110370787072115     
  0.102751024540463      -0.993968939307395       0.740106890611873     
 -0.719575510353541       0.180314785183292      -0.818809765236457     
  0.299671417671741        1.71985553375317      -0.368008634951074     
 -0.263076685272801       3.399668662785753E-002 -0.200787807664563     
  4.674735088278884E-002 -0.136499506090355      -0.252330887031969     
   1.08522563464488        1.04075825784394       -1.03533501215797     
  0.307443477872032       0.509408623349727       7.072139612883870E-002
 -0.307834602887751       0.109038298234599       0.912541437424362     
  -1.11024386156484      -0.264494877460880       0.512542641498139     
 -0.576764017513833      -0.316770632543145      -0.722667834578967     
 -0.223784171024763      -0.478644838393540       0.539254475280389     
  1.827351200652993E-002  0.266160894372117       0.477868077011648     
  0.345940299673230      -0.937839961463167       -1.25307135602915     
  0.272369475876181       6.651419655263105E-002  0.669962622348759     
 -0.104372299267303       0.718369041304354      -0.170757878482827     
   1.19074106071128       0.845713784022034      -0.949521562162353     
  1.272402403897639E-002 -0.312916705376244      -0.689841634647443     
  0.921918699563503      -0.925297877731427       3.992645478001067E-002
  0.585648235286055       0.650554631575639      -1.939347062210528E-002
  0.674723237830138      -0.139545189177142      -0.208401001191795     
 -4.893643202031808E-002  -1.74853827545110      -0.137920040122736     
   1.14047317850469      -0.140264188044815        1.48009083024991     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5833554735296        22.1216792103561       -28.5333331744172     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.1876585945410       -15.1690856559763       -22.8644211933169     
**************************************************
     Configuration num.   1077
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.094605854788755E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85829076979019      -0.264432374521831       0.303673786194093     
  5.157758016749438E-002   8.02383802536643       8.434983827527233E-002
 -3.822840028950840E-002 -4.370231918489165E-002   8.13303506274003     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64291535087391        4.05961686983539        8.39518295457705     
   3.52290347048558        4.25503834042375        7.87438197343230     
   7.38851675384732       0.145027636720914        8.16887394570015     
   7.24037945057327        4.07674717258557        4.12155821818593     
   3.58722307069818      -4.724852710567647E-002   8.25005457940711     
   3.49728457211870        4.19920704452995        4.17289093125435     
   7.66602914860796       8.244529311391064E-003   4.21070825577116     
   3.65068323084038       0.119369181944480        4.10126500146926     
   1.46897914581141        6.17208897091803        2.15440391637497     
   5.60463168019066        6.26907132333463        2.22653482028647     
   1.58252523784613        2.10895473749061        2.06794368651791     
   5.46948222807312        2.04640817308830        2.06942632699359     
   1.60651496835330        6.31647129798928        5.95499318575543     
   5.55340419138406        6.14445637043691        6.16092593060335     
   1.64638478759194        2.23540128738749        6.27697573476339     
   5.46243583210026        2.12484654765598        6.21574709989226     
   1.65079915669956        5.95288749403501       0.159454505751596     
   1.80599133119888        4.36266828556324        2.58483203432298     
   7.38703609810046        5.61166965269210        2.15051845893984     
   5.62901707622875        6.48328758337196       0.297936915042861     
   4.85422008204598        3.80777284116730        1.83404813724712     
   3.72021270664324        6.66838980264725        2.20401850682885     
   1.66403335574250        2.70445641942793        8.19513127954430     
  0.929027462638375      -3.276277873219091E-003   1.88856493659552     
   7.43108519621644        2.45819306113480        2.18785548112673     
   5.35364141007789        1.69699392138923        8.06450277301058     
   6.14954456091001       0.278894088645343        2.33077601803979     
   3.51179027366124        1.58839088544334        2.27751037635027     
   1.77001884479962        6.81652202780642        4.01779175846232     
   1.14868064351900        4.43511409961363        5.64186636269558     
   7.41573815090989        6.61804270402012        6.46453244170234     
   5.55096833447909        5.82924625485641        4.12161782836649     
   5.87137494006308        4.02994195237470        6.62224657589104     
   3.49794250040731        5.84816260849655        6.25423280373512     
   1.52512775806302        1.90039886655311        4.20672465266187     
   1.74417231867502       0.228618064892049        6.54956819158115     
   7.50462609262431        1.73425069119969        6.48482077216149     
   5.40047044424437        2.51350320927112        4.28106191420761     
   5.12761788060725       0.332841908486102        5.85513690787714     
   3.38912021713970        2.73272244106374        5.95079239779675     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.481324783628     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.856332572034221       0.119785328636840      -0.485677189334929     
  0.736340315612762      -0.740901035133514        2.51970901413530     
 -2.763476397114592E-002 -0.818772569847371        1.10718760449741     
   1.04017310432859       -1.13158302370483       0.413258197650896     
 -0.266839972630646       8.209542718137944E-002  0.256446784573401     
 -0.243148582629776      -0.154096315290606       -1.47511390865026     
 -0.731700859524138        1.18315746289733       0.833749805857656     
 -0.536284759073729       0.978619097151828      -0.629807745920201     
   1.55007119946750       0.960888657350123      -0.662794138569367     
 -0.670002243991988      -0.518918345754441      -0.981774202888611     
  6.019386145533689E-002  0.873079205373532       0.360391968303529     
 -0.285863961428291       0.820162142054747       0.164404063303942     
  -1.60877864344537       0.110147258930067        1.71343232942770     
  0.115422954167730       7.934237086111971E-002   1.31052987929641     
  -2.26712036779325      -0.150948042047646       -2.21680882593710     
  0.615751593553573        1.02800749830430      -0.178508222370401     
  0.415132057263131      -0.496727466471206      -0.448259979637632     
 -0.423508072434148      -0.340254535723562      -0.128241336747025     
 -0.456903196624957      -0.916580852813155       0.739497920385745     
 -0.783329512842639       0.229894585364087      -0.805353730936606     
  0.606250347068248        1.00300569354763      -1.489585367426848E-002
  3.678017146628984E-002 -1.499524241815077E-002 -0.146921939544613     
  6.533080016539958E-002 -0.346504182274261      -0.122672182752134     
   1.08443781919917        1.38679631537635       -1.30022271084465     
  0.744259947971056       0.480242712493798      -7.926578803950787E-002
 -0.551935674482842      -0.378988023860116        1.03267446321058     
  -1.29901289629936      -0.730089496745402       0.484996724927994     
 -0.398630753675871      -0.353729488246920      -0.872863884824596     
 -0.653874007196096      -0.863892006882997       0.910332061480265     
  0.249905619456784       0.470101335717985       0.375022609452894     
  0.581957779059242      -0.826244805487887       -1.34085624883453     
 -0.115116015586841       0.180252890570961       0.520185015232236     
 -0.384654438519390       0.561163471456274      -0.268801311958467     
   1.36995789628842       0.831552863312479       -1.03144321814989     
  2.821426494258218E-002 -0.307917258497042      -0.685909457856381     
   1.07789182571525      -0.688583777150236      -1.487178594741599E-002
  0.535450814499907       0.423225308801909      -0.190981432771519     
  0.568698436264653       0.106947048469896      -8.022453742504780E-002
 -8.213147866025979E-002  -1.90399052217648       0.191748007506233     
   1.15392342751453      -0.246668174773817        1.21677516258674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.9415360422145        16.6309910448829       -17.9180293441620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.7467539250462       -10.7849809802625       -25.1745669255523     
**************************************************
     Configuration num.   1078
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.153247836897891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84731073829422      -0.272585879564362       0.305974072999937     
  5.158784891580311E-002   8.02293991218690       8.090205607520427E-002
 -3.821391027937813E-002 -4.368575435238594E-002   8.12995233472745     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64190646200844        4.06196835235901        8.40920510768141     
   3.52642505381949        4.26009255089097        7.88519416242757     
   7.38709055442684       0.137228098163992        8.18333110213504     
   7.22467384728493        4.07928156056125        4.12961521873061     
   3.58837019475399      -5.014366785687491E-002   8.24642576650604     
   3.48927582587225        4.18492617182830        4.16311065643244     
   7.65143655983691       1.185585668814535E-003   4.21212360034152     
   3.64324939726090       0.116708416207031        4.10059790595884     
   1.47231252984521        6.18051313008826        2.13420735224780     
   5.58953387761606        6.24503334042490        2.23844578205668     
   1.57534614153034        2.08589231547454        2.08473832339088     
   5.46979379302420        2.03500402086720        2.04939529861185     
   1.59268323808496        6.31543871631494        5.95235471285498     
   5.52672247434753        6.13856481392574        6.16689269690656     
   1.64224017456829        2.24308943439860        6.24619605796863     
   5.46225702820541        2.11737448660526        6.22973784112869     
   1.67567310574000        5.97241845671760       0.172591574419255     
   1.82372351977279        4.34752627838202        2.57486981496866     
   7.41382395756109        5.59504488068986        2.16458093273710     
   5.61256196769267        6.50898197962663       0.319701961280855     
   4.85387985037299        3.87119206768639        1.79752542090359     
   3.69766273753020        6.68676399776370        2.19446155924332     
   1.64876238261967        2.71770614302634        8.19748431835639     
  0.925029396248595      -4.200314241958202E-003   1.88358674798919     
   7.42125926740813        2.46920030268268        2.25220946659899     
   5.36180437380532        1.75122677073245        8.02862201544181     
   6.14380335176478       0.291958429765001        2.32633872236732     
   3.46927509094756        1.60302568890597        2.27931685070161     
   1.80977556614248        6.83953210359093        3.99004714450120     
   1.13265427184506        4.41950217301352        5.66139880192704     
   7.40398392515664        6.57937871980070        6.47693346339815     
   5.59788425580743        5.81855783181075        4.13148704014125     
   5.89123579467032        4.06503799769391        6.62585188099590     
   3.48799123983925        5.87272704967123        6.24270955520534     
   1.52932253148976        1.88507843523655        4.16809885260616     
   1.73797555016406       0.212535439591442        6.55983069937930     
   7.51120713927762        1.78069763900274        6.50724325606973     
   5.40985543137596        2.49662695011317        4.31790989263352     
   5.16392019541019       0.297881511063021        5.80283777131670     
   3.42109457919335        2.73459000249281        6.00152243734011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.567441687497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.879023212392457      -6.573053325838206E-002 -0.696819383405609     
  0.670604215690497      -0.733289639855649        2.42815247582766     
  3.072796462426713E-002 -0.744913381420700       0.746917207927944     
   1.16701194252728       -1.31339627868548       0.667170652822723     
 -0.393799122615173       0.126702845530103       0.175512791993077     
 -0.138536961335580      -0.207414356380525       -1.27004984108058     
 -0.833986620804282        1.03922232262467       0.898839222597067     
 -0.382282903969033        1.09938346762688      -0.594421121978255     
   1.87963620108923       0.717181915496542      -0.354540633308378     
 -0.491100313169014      -0.482017937635586       -1.15568209138838     
 -1.155065098522367E-002   1.25170700136124       0.123759108035256     
 -0.476945152637602        1.55363241236247       0.295715613596687     
  -1.53844018406038       7.814634002922312E-002   1.58710852134055     
  0.424389294186471       9.661008207784201E-002   1.23184659837542     
  -2.00429477626832       2.314159576223272E-002  -1.60400904940963     
  0.669832076621960        1.19195219268796      -0.868105532600629     
  0.322216774248064      -0.499604505858715      -0.261409311370235     
 -0.447204512764029       5.621221644869712E-002 -0.144184238931229     
 -0.838340515439163      -0.669345985501834       0.656441844350347     
 -0.686425213783269       0.236469758263920      -0.699973886889730     
  0.800171791216709       0.380292621382893       0.315363388986565     
  0.193993370740553      -0.172522028108545      -8.734186788732497E-002
  5.202728561263315E-002 -0.502417647507120       9.914096506583857E-002
  0.958640410310991        1.44858769264500       -1.39353896419952     
  0.775739792754548       0.308534790520250      -0.308509436096269     
 -0.637992946204907      -0.809627125916235        1.58858928999210     
  -1.30875263303807       -1.00563243057025       0.421281019653867     
  7.623459360247220E-002 -0.287819792422084      -0.947541159581679     
  -1.10464483436811       -1.14766866892345       0.927808561595404     
  0.484648290268269       0.554234980206398       0.250984932232865     
  0.666651186547579      -0.590984700108506       -1.20734945620293     
 -0.486525453174609       0.284529971266594       0.193182872987207     
 -0.577121659394701       0.503576649517319      -0.290941431721882     
   1.30747052210736       0.621309640648795      -0.926475990794059     
  7.907976055643617E-002 -0.244960861470467      -0.575601037497833     
   1.03073368908229      -0.424391864667572      -0.109950888413698     
  0.425153696948098       3.546797808571307E-002 -0.231199087393504     
  0.394108379964112       0.264827172422979      -0.254840592222608     
  6.729508602234656E-002  -1.64795553940476       0.581534421042191     
  0.747506641841800      -0.341581557520820       0.785422738678415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9288781717013        10.3431662754364       -8.91490593397394     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.9500476141298       -6.93754576254041       -26.5555024989388     
**************************************************
     Configuration num.   1079
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.153247836897891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17003704848299       0.197819778141501       7.469137622264443E-002
  5.103533861109152E-002   7.93633570933589       7.909458249208234E-002
 -3.779229325037380E-002 -4.320376604625504E-002   8.04025394183109     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.461887817136504        5.46060813064597       0.977690823051662     
   4.77454151728014        5.32433692315362        1.18637554917661     
  0.700204422177288        1.30943347225625       0.936031013202050     
  0.198753999642952        4.83614045608526        5.09385511481297     
   4.67166920563359        1.51634397219678        1.23119013028868     
   4.16220554951816        5.20553599901990        5.29009508822488     
   8.15043170557114        1.16408679684854        5.24104614748371     
   4.29117887960747        1.13589694579951        5.02479788958780     
   2.28243201194269        7.15600238254782        3.13461053275502     
   6.45464358608405        7.16789815900098        3.17555017515614     
   2.35981490156393        3.21289785980284        3.03922775000935     
   6.56434899282657        3.24078129276911        3.14380765347364     
   2.44521479000634        7.14953571155756        7.13620831975030     
   6.35720900671411        7.17026867554915        7.10996833082952     
   2.26605939914811        3.37073513363329        7.06806117431805     
   6.54812029067938        3.20016112429410        7.09473826092174     
   2.53970271525979        7.00588928788731        1.19494891807428     
   1.89140687218138        5.31489390904415        3.67900041244463     
  0.221963249562999        7.47646217635595        2.80260839888324     
   5.87888274322696        7.39612880239958        1.00777785218400     
   6.98478237467100        5.28270976099181        2.83567214287840     
   4.50181481999003        6.83746741863142        3.46622578206435     
   2.06304932504351        3.74597238538642        1.12482593375438     
   2.69994281062068        1.17171025993500        2.75139374151233     
  0.353057017589041        2.74575661723189        3.61348546999533     
   6.85310316323075        2.84137881245689        1.09211101554310     
   5.97000010182550        1.21979199400680        3.62296761918821     
   4.48815149926813        3.51918424704276        2.90074948652687     
   2.09426871341897        7.63509065478071        5.10526112336670     
   1.95356469066279        5.17038492979724        6.72343527296281     
  0.304614759192456        7.39787363077545        7.28431089129359     
   6.44315295946885        6.81672004970849        5.10856729625292     
   7.05601993814109        5.33508618501541        7.27190698250020     
   4.45462145604415        7.01055666487144        6.83018973778241     
   2.78536663004283        3.10333851499748        5.10489853158165     
   2.60798768827513        1.56690031232042        7.57583055187057     
  0.230610054015156        2.82974604724923        6.66638483684047     
   6.22205419769473        3.66681504544473        5.19936537855291     
   6.22169252279564        1.14916453293406        6.59987684068855     
   4.67878300746190        3.27457415982446        7.80898026285712     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.715492719406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.334853000199844       0.237476779521110       0.475554681982288     
  -1.05152206424235      -0.463607640913245       0.618712983685058     
  0.155597287321605      -5.334887340822340E-002  0.578573680325848     
  -1.22242222634439       0.398583147415605      -0.345880984930270     
  -1.05940820417068      -0.195405445502978      -0.454656797599260     
  0.830018998435496      -0.516759239777486       -2.02900476717135     
  0.635329783849929      -0.504073191442804       -1.08724368103525     
  -1.32475805856557      -1.562581689568043E-002  0.751188066466569     
  0.470456388291378       0.719655643203377        1.05937504323393     
  1.285564962284856E-002  0.732050959234468       0.360276409631956     
  0.123297336107418       0.447813062177146        1.20874109077116     
 -0.188392035555721       0.192297353176085       0.679404836416848     
  -1.10197494079565       0.877715699751530      -0.170776972271194     
   1.44123360901548       0.500302169586210      -0.719971984337544     
  0.965022864706790       -2.05290153810833       0.865890295085740     
 -0.999896875651281       0.117721036245755       0.805088587042782     
 -1.558541267731355E-002 -0.919929289052756       -1.45968026301646     
   1.44331707177160       0.485227499488899       -1.42599543574753     
  -1.12984126230723       0.146084238250208      -0.538686476391281     
   1.17966722575859      -0.259882363590945       0.157614257529746     
 -0.746166955535359       2.601134301445681E-002 -0.748576235870775     
  0.123387631501151      -0.573984815571987      -0.546424341081670     
 -0.362037306022035      -0.253810904966450      -0.740076192616579     
  4.174480978336798E-002 -0.265462315192452      -0.244484569259228     
 -0.370585662922545       0.407733816250869       -1.08198946637738     
  0.530863638403296      -0.105723524035860       5.547324301278161E-002
   1.34776118437629      -9.196661587259988E-002  -1.73940097459391     
  0.312049076707292       0.276205758897928      -0.612862724950226     
  0.899511518593927      -0.169035078430695       0.866145252351728     
  0.928719037469437        1.09707924554219       0.467000294504180     
  0.738249033332763       0.354502945538798       0.860649188459017     
   1.26699298434895      -7.233771356888315E-002   1.51909492485045     
  -1.45819316727924      -0.327178821699987        1.31321768162280     
  -2.11151714944634      -0.627855627070326       0.285172333464491     
  0.286545963580785       2.736134783019566E-002  0.873508441975289     
 -0.123490771667699       -1.43634452581740      -0.214493348418049     
  0.416086399230525      -0.224880840317897       0.497802606689726     
 -0.665520388187234      -0.126346086078974       0.344585240355928     
 -0.533432347951012       0.318386022203536       0.826435635745371     
 -9.509602635144603E-003   1.89699506330135       -1.31645129074283     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.5109722224172       -23.8206666091763       -39.7436571004151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.55835615297279        4.28228188960332        1.25010816050981     
**************************************************
     Configuration num.   1080
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.153247836897891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17149954934266       0.209438901771897       7.645761908741909E-002
  5.097595906713589E-002   7.92750998273058       7.956923250852645E-002
 -3.773832738391141E-002 -4.314207281548465E-002   8.02877278434632     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.472933866543192        5.45350331165996       0.974071961348324     
   4.77516233531854        5.32214556751240        1.19738420571501     
  0.702225183778136        1.28629365864161       0.943099924838907     
  0.199545894360542        4.83382790241676        5.08662370549400     
   4.67998372947069        1.53328060874516        1.23155312041347     
   4.18167732448086        5.20722204371679        5.28669755993715     
   8.14578680208125        1.16995277637253        5.23000786817716     
   4.27767643939109        1.15183029444078        5.02499091785930     
   2.30047249833461        7.13154231777859        3.14306666638246     
   6.42950675752150        7.19371904375169        3.17309468127712     
   2.33010806857113        3.21937396888987        3.02473962708011     
   6.57873174096097        3.24674368734147        3.13876091923867     
   2.47078673339408        7.12258295974857        7.11748271142190     
   6.34593590521867        7.18818022514909        7.07892657411933     
   2.26654225052251        3.35098778495545        7.06751525863130     
   6.57946054600666        3.21439887180948        7.10775930573047     
   2.54867567099310        7.00564296858173        1.19809397370940     
   1.91164224235972        5.31172120176200        3.63298110170131     
  0.261595592072973        7.49621356299525        2.80083934891549     
   5.88028068858220        7.45089986610818        1.00530023924916     
   6.97853388605594        5.27796605601755        2.82661446203445     
   4.46958152592917        6.85025646102633        3.46518643704261     
   2.03318251937515        3.77050750528981        1.14716519006432     
   2.69739309815183        1.15547573116040        2.69165499428717     
  0.296603490142074        2.76587715374044        3.58278867200866     
   6.85239246608799        2.88066432310008        1.10554247039137     
   6.03267249674637        1.25597803420046        3.61693145854867     
   4.45378955605563        3.53328047129958        2.90315779989074     
   2.11547778755561        7.66673762051056        5.12533640498782     
   1.97997950999973        5.20158979538055        6.68581984050861     
  0.293458230736920        7.40738427700113        7.30125011421524     
   6.47189119123608        6.87345401293276        5.11124512628821     
   7.05460806207464        5.32729908704879        7.32984392970967     
   4.43852371577798        6.96191562597981        6.85384999714435     
   2.75969137929346        3.13546617732076        5.08094621404433     
   2.59946218153043        1.55401204314915        7.51576533963389     
  0.219807084624998        2.82039749286505        6.63947100694759     
   6.28411796785138        3.63409215799985        5.21091591646633     
   6.19856410073363        1.11532971706884        6.58941283920396     
   4.67990029630073        3.26094100362507        7.79963339629940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.929590199783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.332454059510755E-002  0.606768474318014       0.591248358932301     
 -0.767686531613518      -0.247426509125122       0.472123627329587     
  6.459324524258483E-002 -0.157819944108098       0.530461117941177     
  -1.16765393905043       0.469073457331866      -0.275268493900803     
  -1.04691222935805      -0.264888725211362      -0.470364274923477     
  0.776114341713368      -0.722083747524146       -2.06404596981709     
  0.514517000928499      -0.517951684758969       -1.03041174010283     
 -0.960940360544271       4.591055061564125E-002  0.503572982611165     
  0.356872209966702        1.04106051879727       0.708152125160109     
  0.600987340482362       0.609064181585100       7.184399151438588E-003
  0.301666846353290       0.382294141592252        1.30008428598912     
 -0.443952634838142       0.308844439542255       0.695928477812048     
  -1.50308752218254        1.18650990330686       0.145442984021772     
   1.54441340785913       4.262926103421409E-002 -0.106607237725272     
  0.814312658966457       -1.24737109706439       0.538118877698919     
  -1.48806827272287       0.133447086569025       0.954884842859882     
  6.611833283524160E-002  -1.03537182668894       -1.72508997238636     
   1.10401508076403       0.343472610070079       -1.02875793007033     
  -1.06567998996429       2.537775872382317E-003 -0.446003583563405     
   1.09943834966188      -0.609941549282695       2.164537064936964E-002
 -0.875985160858257       0.381269234182487      -0.558974383365279     
  3.005617241968125E-002 -0.525960253146099      -0.309616948839800     
 -2.639600930748768E-002 -0.711062855447765      -0.945240331521810     
 -8.287333263719703E-002  0.154268656404966       0.143572804349021     
  9.249780119070714E-002  0.287645291494934      -0.976972174677641     
  0.614230370464893      -0.245086729428582       5.790931830468704E-002
  0.622045754972765      -0.286643442477137       -1.45125275722659     
  0.744702290871350       0.227630193814980      -0.531403768572746     
  0.940628699088640      -0.360773140418292       0.710519197616400     
  0.899981315717275       0.204747194625459       0.615751797352459     
  0.708863278421715       0.261379016475782       0.654356324753691     
   1.11463081288681      -0.414675188113694        1.79340737858876     
  -1.51737829021356      -0.163941051648467       0.686818470889795     
  -1.63239406476244      -0.530503544558400       9.383691552602290E-002
  0.298470152489093      -0.244409207900167       0.742953477425861     
 -5.609721831784948E-002  -1.27021727615608      -3.623214595453472E-002
   1.01238596423045      -0.144176002661444       0.630981012207459     
  -1.03133047431292       0.161059496646844       4.211047290877936E-002
 -0.569610201739241       0.810442397545112       0.702997615138376     
 -0.112843600043136        2.03000669562836       -1.39585113329354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.7174435262941       -20.7952681594093       -33.8186497599118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.76785620539862        4.64157163168370        2.09758163349271     
**************************************************
     Configuration num.   1081
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.153247836897891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04851584923649       0.283282414543879      -7.184867798242878E-002
  5.360432570242078E-002   8.32007621244562       6.120499857578585E-002
 -3.616727127456015E-002 -4.134605741777181E-002   7.69453294363911     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.586030031510590        5.68392227636533        1.17047076540169     
   4.66994220384632        5.68910879813018        1.00592275334137     
  0.613771814863143        1.67447999813321        1.08762009650606     
  9.724230206003658E-002   5.12479061043539        5.01632253758521     
   4.61259885819506        1.46586448774074        1.08235076797088     
   4.07909875288981        5.29812282949248        4.91128347514236     
  0.129240427554806        1.20903621739106        5.03564369471866     
   4.31933423840053       0.891374006851112        4.69986754431599     
   2.35770989886978        7.53123900555384        2.99860597638977     
   6.53673920016609        7.82558217461994        2.87724162417384     
   2.33368119867400        3.44275771233291        3.04926577515397     
   6.26101341051288        3.73805850460239        2.98343767046070     
   2.43123800011557        7.52921228440081        6.85905645374216     
   6.45972767309839        7.85688830639143        6.84539407077762     
   2.50750532032942        3.25592794728781        6.78105090370086     
   6.43335731673334        3.46766019362284        6.85273528117089     
   2.57342849863754        7.13792637926967        1.02005671206884     
   2.00519762509946        5.34368653002963        3.38346454343575     
  0.463360132264040        7.73653000285689        2.91980699946504     
   5.85370310826852        8.10100010387716        1.13287520905429     
   6.76973187054142        5.90235762439805        2.58274599561593     
   4.28124062219570        7.20635960131272        3.36974416505321     
   2.15740102051591        3.74264512532659        1.06509098324109     
   2.57124091592030        1.37675560091905        2.44082043553323     
  0.286783386491819        3.12639184751638        3.23275256417136     
   6.54625575232276        3.36438695036631        1.09123796914518     
   6.05334848078424        1.34195324223582        3.26462097722215     
   4.45691341111940        3.94547659514916        2.82950711389951     
   2.15875277956280        7.84527785617827        4.93200018162416     
   2.14087266194786        5.20037178697733        6.39012869534494     
  0.607417809549194        8.07158940943338        7.03275613517489     
   6.79485123265596        7.70126198164018        4.84862813676321     
   6.83347258929560        6.03829231480419        7.36524396932397     
   4.28487592755737        7.39576921091914        6.57172037517939     
   2.82309044302834        2.90882292647706        4.82038839519798     
   2.63943173425833        1.50706273963017        7.14587725579024     
  0.264972837013640        3.10634665283598        6.59667392570298     
   6.20671434628091        3.77613330971018        4.95417145745964     
   5.85544545289546        1.45174992884211        6.38871999752369     
   4.45595705646561        3.88028134791361        7.01776096151186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.359693624807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.960308137550024      -0.487468874813778       0.250307869612457     
 -0.260129124955461       0.369862899462882       0.141978596145487     
  0.960278696897313      -0.554875474668504       0.335263545647410     
  0.973533623943734        1.08448066698099      -0.444136183937819     
  -2.50104518433884        3.10199906319723      -0.652494991206783     
 -0.373306458177009       0.337454851182652       0.204217522002459     
  0.470447728379941       -1.03007187775386       -1.27969011766978     
  -1.35303834576692       0.346828290666070        1.11426321245331     
  0.186472989684940       1.580254619333856E-002  0.673307248763575     
 -0.250449118027227      -0.761093890440658        1.75181430449825     
  0.580848861040813      -0.831159990387276       -1.17768562937581     
   2.51950977319659       -1.18225698865878       0.301067794619510     
 -0.612602363170787       0.711832187638802      -0.994348581533146     
 -0.358820761732710      -2.301591795117607E-002 -0.289006493929139     
 -0.532103698111692        2.28257218978784      -7.658369983251996E-002
  -2.27259612221261       0.510136794856462      -0.339077363748800     
  0.505745955234670      -0.506057382536855       0.876738350656189     
 -0.102695968035266      -0.495951313514843       0.295679443366423     
   1.00036948375830       0.763610896771687       -1.51628504224601     
   1.66402930179838       -1.90918500436740       -1.33378174760985     
 -0.422130832472198      -0.497103995142588       0.456817485124935     
 -0.489196354307508       1.274495855808375E-002 -0.676420693236111     
 -0.649701102218887       3.034614901166039E-002  0.528756140623801     
  0.312050728884518       0.654843677118324       0.610558587600558     
 -0.915491643394257      -0.190768742126750       0.406697970826856     
  0.177578804672012      -0.443138731290106      -0.607700615934144     
  0.390483668254820       0.577123297605066       -1.11321985823030     
 -0.781665938115668       0.366364650632519      -0.584188177510464     
  7.869542867356921E-002  0.664672685742804       3.830606954640107E-002
 -0.431833163551907       0.164121603768272      -1.683245145549939E-002
  -1.64370826833852       0.147934264379621        1.03017109642354     
 -7.487587469977892E-004 -0.971683240444465        1.27678756066494     
 -0.574414410242808      -0.412695862009669       -1.48833526067921     
  0.883911514019469      -0.834246842090394      -2.558591081801260E-002
 -0.403817285858306       0.341869655484830       0.137288151308003     
  0.273799352775060       -1.45737940553795       0.387615654233088     
  0.139793247980628      -0.511973072189526       0.391836476544935     
  0.167720379800979        1.19336122719889      -0.425349166214167     
   1.47603041127930      -0.922755770182925        1.27826502764732     
   1.20983479733043       0.338719935473287       0.527234578786443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.5831241653937       -22.7796420724330        20.1840525011742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.53107339633093      -0.588223615655021        9.31687344962815     
**************************************************
     Configuration num.   1082
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.153247836897891E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04528581369723       0.284638014257703      -8.570718651605988E-002
  5.360006230998091E-002   8.31444582166046       5.430228842204186E-002
 -3.619536820841694E-002 -4.137817754736899E-002   7.70051052435143     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.603296282578777        5.68130922392373        1.16497624265206     
   4.67329721494689        5.67196520384954        1.00712316873786     
  0.611100416738900        1.66939008818263        1.09398858134891     
  9.047350915357076E-002   5.12187902838987        5.01795478811801     
   4.61154763885643        1.47240239157710        1.08174710606330     
   4.05511400985077        5.30800832961579        4.90420014248628     
  0.121009978428051        1.20240486064891        5.03246552533054     
   4.32023803489091       0.900185940889493        4.70345733380755     
   2.37131907216440        7.50132273174044        3.01679425606992     
   6.54054197493009        7.81629547758796        2.88523019672031     
   2.29565520419421        3.43458320862914        3.04711638821861     
   6.29112228306776        3.74140354646531        2.95535869633539     
   2.43356971315733        7.49830460499534        6.81633385739096     
   6.44498222451566        7.84684509760196        6.86087798711859     
   2.48691218961872        3.23814077914808        6.76198868161706     
   6.42900160611156        3.46772963587158        6.82954871741584     
   2.59820961613918        7.13062376155304        1.03674284697433     
   2.00558856342676        5.33012670260000        3.37844253813570     
  0.510822796648218        7.71106615552406        2.89750825052917     
   5.84854956649682        8.11362251823149        1.05675131567853     
   6.75568957994057        5.90298927939787        2.60578368435198     
   4.30374573658927        7.20105781552820        3.31749820535679     
   2.15643135839615        3.76862869995527        1.07674262082874     
   2.59269674584745        1.43881584497373        2.45719587591019     
  0.350346805262615        3.10665653041436        3.29214078604582     
   6.50443581917429        3.37557808765468        1.07114730657738     
   6.09525960720022        1.37819879471772        3.20818523099636     
   4.44230466771731        3.94110125322326        2.81842399252424     
   2.18941176176531        7.81316408136895        4.95297657681945     
   2.09479920050881        5.17037706800503        6.37857204057949     
  0.612885385092960        8.08752551167746        7.03574568343087     
   6.75047290059128        7.72648201998374        4.77815408008382     
   6.81537600779557        6.06786479198946        7.36889066777345     
   4.27009591949408        7.35150959050194        6.55281168892445     
   2.79398252321592        2.89508138961407        4.85646526893777     
   2.62841828564867        1.46371332773121        7.15825981150614     
  0.279858185357245        3.12974401464765        6.58445380515707     
   6.22993069099100        3.80044317135544        4.96086892493855     
   5.89161594699794        1.44750494332041        6.35731638761603     
   4.41861489777950        3.87114495264525        6.99867396469264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.443941777237     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.864624143978041      -0.317600133836139       0.239514202390376     
 -0.384364233702997       0.370416337025731       0.146851110529910     
   1.05497540855600      -0.640946846245959       0.188197870796878     
  0.879218240129235        1.06777396480065      -0.421997343614086     
  -2.63155605944116        3.27837005001167      -0.564825809231596     
 -0.159021399315611       2.999150267299128E-002  0.123426256122964     
  0.464128173965544      -0.875194643045367       -1.07553113816560     
 -0.989236820462306       0.390172961908120       0.792081625145468     
  0.482419844126772       6.106415621209529E-002  0.143450759333180     
 -0.454555376815828      -0.347708917380010       0.543706727205811     
   1.45848988275023      -0.745891529209645      -0.908776660954281     
   1.54629708575128       -1.07146195711876       0.757595734989070     
 -0.823793980372222       0.753177370011030       0.342031414013694     
 -0.183872433105916       0.297102160064382      -0.776451408497752     
 -0.525041472881801        1.84860570962706       0.375504082027079     
  -2.19313504483856       0.466603013841130      -0.119562667807543     
  0.324887687917810      -0.452008779627118       0.323786132473886     
 -0.138574464665044      -0.421853570794960       0.363534866338225     
  0.380838996307808       0.831065366600887       -1.39378476642231     
   2.02855569337076       -2.13819735542921      -0.302039431546535     
 -0.137594187100567      -0.698799870492101       0.208662967128741     
 -0.641351259234827       0.153156167097014      -0.353943587672653     
 -0.772109438566366      -0.146743414525890       0.286951190719593     
  0.113160176234558       0.360341876098223       0.636981664101923     
  -1.63245259478200      -0.178865639818337       2.789999117933762E-002
  0.563406755876424      -0.428824208718737      -0.732336454336083     
  0.134203929009777       0.363901181255961      -0.751789411336658     
 -0.275336073204684       0.285933800379193      -0.367436339536146     
 -3.715681064744076E-002  0.688960502433784      -0.602622734919367     
 -0.256006194270633       0.413455284768371       3.375114987400991E-002
  -1.69080808403371      -6.655055245889677E-002  0.906076303856171     
  0.177111818789954       -1.03074116522453        2.01433351085092     
 -0.354854352895625      -0.780119385124017       -1.37817951608526     
   1.15940800924879      -0.751573922978986      -0.206194706045847     
 -0.235659391167313       0.242644172138294      -0.405395611251210     
  0.299763481689829      -0.740767666734946       0.307501833214137     
 -7.607464770703444E-002 -0.711637269370835       0.607162633073916     
  1.244333377082319E-002   1.13284973704252      -0.805522646236326     
   1.23050160648561      -0.851320412380103        1.28972620649819     
   1.40494373160298       0.349838824421620       0.486356930309232     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7763783572893       -23.0059933970639        19.3438117362348     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.700815921973260        2.11584709533644        10.2476787823478     
**************************************************
     Configuration num.   1083
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.180832567985839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04294262982862       0.285673084096613      -9.901247693900966E-002
  5.359057605728502E-002   8.30882054699305       4.852612551886651E-002
 -3.623548682884539E-002 -4.142404074703161E-002   7.70904570092562     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.623409429310057        5.67851029661042        1.16163322128217     
   4.67643446235966        5.65516892129618        1.01015501151511     
  0.609845649361186        1.66359687074385        1.10073316676961     
  8.700876713599952E-002   5.12026464021575        5.02093002403317     
   4.60670480692525        1.48439501157937        1.08187821970424     
   4.03138602743034        5.31679047835507        4.90092764464077     
  0.112496178965618        1.19375452320626        5.02940504259476     
   4.31981350130828       0.910175602193779        4.71157581576362     
   2.38925007015180        7.47328669406363        3.03743006098037     
   6.54617009046995        7.80495043277464        2.89863914466071     
   2.26309182749172        3.42478966797250        3.04354730568603     
   6.33045641351868        3.74143131860739        2.93068061685516     
   2.43301946683604        7.47101026991301        6.77853549715559     
   6.42597333255901        7.83702384429828        6.87697549035292     
   2.46443263147462        3.22898040986760        6.74718477010544     
   6.41642517508850        3.46986408470683        6.80780323995970     
   2.62991928990200        7.11545795503420        1.06319756150938     
   2.00661998970939        5.31001087116170        3.38077380748477     
  0.556959463207019        7.69631754709624        2.85881340648264     
   5.87054061075164        8.09867547503555       0.984452924226673     
   6.73842050804276        5.89591144284999        2.63844527626279     
   4.32446833780374        7.20024756800856        3.25782969545111     
   2.14643875979245        3.79139469983666        1.08772046233268     
   2.61682245414033        1.50202294106953        2.48655151094117     
  0.395420769739591        3.08932378331673        3.35785764702961     
   6.47033243856166        3.37897872777726        1.04407257892085     
   6.14214967404824        1.41898131790744        3.14035106598716     
   4.42107873318030        3.94120158400449        2.80653002520407     
   2.22123836328752        7.79135257834494        4.96497590086382     
   2.04456199542947        5.14751773824364        6.37312890435441     
  0.596149459753544        8.10302689974314        7.05688635640410     
   6.70962536186660        7.73775380329988        4.73629739258561     
   6.79438571884374        6.08387599917338        7.36057283318952     
   4.27372416766149        7.29465895384751        6.53511951188151     
   2.76352944612755        2.88174361119997        4.89730297805569     
   2.62428118576506        1.40944304717647        7.17772436618982     
  0.301035346489044        3.14224696169807        6.58447716431894     
   6.25631277874419        3.84597774562911        4.95701164684402     
   5.94542095335702        1.42706446172340        6.35072995477456     
   4.40093237576757        3.86762532671001        6.99323265542616     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.513907708882     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.570426113657350      -6.159352340638037E-002  0.101574909234499     
 -0.384248860218624       0.425784230423311       0.150933025265545     
  0.985843707367015      -0.818273866829671      -4.403168668627267E-002
  0.673268109482800        1.04212211832192      -0.337514120314647     
  -2.25665462327936        2.81662564611676      -0.504064855386944     
  0.145033343101536      -0.244078017578819       1.379893414248058E-002
  0.455163209771675      -0.721011948911409      -0.758579387939771     
 -0.618515160016789       0.433205630267076       0.604063527371613     
  0.681048371322084       4.814767932034056E-002 -0.482917826999607     
 -0.527034715422624      -7.245932475781905E-002 -0.612543381074515     
   2.33781790299720      -0.488293370813540      -0.645040811406412     
  0.561095764059115      -0.912355517453438        1.01357567169304     
 -0.878705922200937       0.830876439630681        1.70517902587244     
  0.157664839009931       0.364123403859182       -1.25167410059745     
 -0.461342351393482        1.25235789314511       0.948866295345417     
  -1.82179978119699       0.444092109082712       7.109734910539371E-002
  0.112188377337162      -0.394120114793575      -0.183517038173988     
 -0.209786057833472      -0.328261607492593       0.397949131467886     
 -0.202356090374306       0.864232444643621       -1.13236318006187     
   1.62709288411817       -1.55157165084130       0.715246957032988     
  0.177826630732623      -0.808120209654446      -2.915507056885677E-002
 -0.748305973920712       0.300485853740806       8.374741331402380E-002
 -0.800640842474704      -0.342413299699448       2.786621868795983E-002
 -1.280973180756764E-002  9.820441874224321E-002  0.575021637819682     
  -2.13705055657853      -0.199263007126175      -0.296100125437071     
  0.835690712573574      -0.409289653856905      -0.751661821830095     
 -6.819259614135123E-002  4.703908119730975E-002 -0.299821608575860     
  0.172267781278922       0.135143106157067      -0.170036808361108     
 -0.185288259218531       0.733922607876584       -1.20540672200693     
  5.564679300749618E-002  0.650728969146974       0.127343144610285     
  -1.28813458260382      -0.327058844067539       0.654968786327098     
  0.349438186001739      -0.914960507440795        2.50760356622840     
 -8.272238718008040E-003  -1.21981686876475       -1.16836672998648     
  0.934395715937571      -0.577248794699751      -0.333280808930018     
  1.154058863134126E-002  9.011666719607180E-002 -0.891725107823029     
  0.372289783697106       8.853431383960134E-002  0.189859005605647     
 -0.476331901273991      -0.907145298736989       0.714858865610964     
 -0.208178392217676       0.889304738383222      -0.909348329590544     
  0.743115348700316      -0.531719606968104        1.04122407370725     
   1.32689218330914       0.271480191758862       0.344303303640434     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.8012741491680       -24.5056865484031        23.9355993053011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.85409728416506        3.95584929997059        12.3207382693831     
**************************************************
     Configuration num.   1084
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.180832567985839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04202192261164       0.287338502440373      -0.110233626032647     
  5.359849955891133E-002   8.30597075458837       4.287155392810885E-002
 -3.628588213151600E-002 -4.148165214552420E-002   7.71976722629751     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.644092910552929        5.67808441627011        1.15791363407567     
   4.67903538953077        5.64084271420257        1.01347585424498     
  0.610107364513033        1.65787525642479        1.10629986747308     
  8.504144728703439E-002   5.12038027983228        5.02416674526453     
   4.59869970598577        1.50255095318769        1.08272354059981     
   4.00836507868868        5.32780220719067        4.90153977422549     
  0.103161732536763        1.18359913527670        5.02891804013862     
   4.31824612161733       0.922187917092533        4.72360786272692     
   2.41218982373946        7.44914149706568        3.05992302058860     
   6.54996042901443        7.79483375250827        2.91283162579970     
   2.23830785148734        3.41314328587627        3.03944182494320     
   6.37336130490978        3.73902001407120        2.91188216424535     
   2.42502997678725        7.45091551244793        6.75218609298969     
   6.40717185885591        7.83210426344439        6.88993288786235     
   2.44002231952199        3.22855923432394        6.73908166440552     
   6.39840496664591        3.47624663535232        6.78872379292298     
   2.66483770743879        7.09915257992188        1.08509648179702     
   2.00652914244646        5.29111951754753        3.39361163172222     
  0.595197056025766        7.69955967040654        2.80517597116496     
   5.91780152672711        8.06111990664274       0.934379753145731     
   6.72278216009427        5.88339905946742        2.67194368720252     
   4.34263015400681        7.20700690571200        3.19954379209654     
   2.12086424187714        3.81180396660085        1.09065339008655     
   2.64215785590649        1.56824202751153        2.52582873369951     
  0.414924278553148        3.07254039035927        3.42008797242966     
   6.44962863263345        3.37895230067397        1.01272923168176     
   6.18607633652270        1.45604685756688        3.07496331700869     
   4.39702805046425        3.94003738697832        2.79662305709952     
   2.24978481221088        7.78838680396249        4.95620319583644     
   1.99428730902050        5.13405820637146        6.36962266335309     
  0.560931412149542        8.11609346926873        7.08862835840298     
   6.67675239929630        7.74154335411021        4.72953202998143     
   6.77794057076079        6.08776976882413        7.33967189141365     
   4.29300886404984        7.22657201016945        6.51327581339427     
   2.73229286521933        2.86687100412909        4.92925256873793     
   2.63030988305957        1.35928517791129        7.20275419754523     
  0.318934259988951        3.14416293796669        6.59811139432056     
   6.28425164088436        3.90772872551240        4.94265511692466     
   6.00815287572162        1.40261931256693        6.36236601342789     
   4.39921847612957        3.87325617732893        6.99493618901339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.505464023459     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.114585968300769       0.240048068806245      -7.605634324895476E-002
 -0.228283842242938       0.519502225684271       0.114232383399824     
  0.754416657694593       -1.00944257555184      -0.261880641463610     
  0.391228375516612        1.09616240060750      -0.238142001238173     
  -1.55423331267972        1.98943112562948      -0.483628777864444     
  0.500995617983892      -0.511929492600800      -0.109243187669915     
  0.455105137522442      -0.613937153994263      -0.446237019462304     
 -0.310465880344040       0.444169038078246       0.524237149735273     
  0.565882544231506       1.308309322408857E-002  -1.23158515598987     
 -0.457732330930360       2.391533964861038E-002  -1.38043428580354     
   2.85547112171506      -2.754360647345730E-002 -0.348691881948460     
 -0.199997476229010      -0.746330857072608        1.04347063484245     
 -0.659597571779584       0.876133427783326        2.54081890841416     
  0.576037048924489       7.668614127100390E-002  -1.76387317735623     
 -0.348830040889413       0.791948649129587        1.40316378353064     
  -1.33783721111681       0.468535576855388       0.161894673672311     
 -9.203498973148781E-002 -0.342403742318412      -0.512193926114284     
 -0.287424833275417      -0.213023459224840       0.341961351955437     
 -0.548282859165411       0.844634939259219      -0.785309797931662     
  0.733307658766394      -0.484773594405690        1.72484534638249     
  0.436042340226991      -0.766600070066195      -0.221972015792536     
 -0.767864010749045       0.433756065732530       0.538826673537620     
 -0.687914437442801      -0.580175027948601      -0.124002670928501     
 -5.073144175394128E-002 -0.302088569740073       0.351613005450399     
  -2.11447782913075      -0.189564069927383      -0.597442594008444     
  0.957070631908216      -0.398554720523209      -0.660554191931235     
 -0.208912375807152      -0.295250918315027       0.130213010864029     
  0.370482137065252      -2.934186719765385E-002 -4.626071182109036E-002
 -0.293357068015524       0.773235244004267       -1.26065165987981     
  0.461678516149906       0.853528154677922       0.280271258867010     
 -0.617573084823873      -0.540386837534896       0.347827767880678     
  0.472410379357691      -0.697097511782038        2.51614738567310     
  0.340714463776413       -1.61001317570335      -0.945698704611330     
  0.288357688194793      -0.243600724174416      -0.328766738380574     
  0.255114579413860      -4.051950280264868E-002  -1.14592641592359     
  0.444771248337239       0.684017812107927       7.815707506254715E-002
 -0.893664253977145       -1.07532648997593       0.700197146340925     
 -0.505134106983344       0.474501986416211      -0.704567501596617     
  0.111528669083608      -3.273006926551829E-003  0.700131944122917     
   1.05857056381000       0.113732892791260       0.156314626672182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.07355114734811       -25.6108960259275        28.2499775374829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.74805281481571        5.39172245180727        14.9493534768800     
**************************************************
     Configuration num.   1085
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.180832567985839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08496044053165       0.323319958154734       6.363544292091031E-002
  5.245185721364274E-002   8.14913610036029       7.090882575499821E-002
 -3.729441071623417E-002 -4.263459178689569E-002   7.93433017634657     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.644814712122845        5.65746849232726        1.09267327101661     
   4.90331595192103        5.50424676834011        1.27452435167844     
  0.521249289851694        1.28359087589945        1.16768301217046     
  0.124880646150142        5.08897855312042        5.13420891609343     
   4.51762820722315        1.83859037253053        1.18955238566938     
   3.96745137649799        5.24681459627375        5.20087908961551     
  0.184407772800947       0.900818421507037        5.05852501688114     
   4.18090459542062        1.27020622531370        5.27503644539164     
   2.58234410694508        7.60840164686795        3.22147893099512     
   6.52867592439584        7.51311681743997        3.14264007402579     
   2.35884046470502        3.27454748679722        3.15172128166024     
   6.39975413363203        3.29331281203598        3.27495319804979     
   2.63879467026807        7.55856279110814        7.21546583574305     
   6.42339260916557        7.41368682802903        7.16787536411007     
   2.19546752293017        3.25999389210221        7.17212864866638     
   6.32768683939094        3.35595345563272        7.13898059150465     
   2.83319503042596        7.15312282037279        1.07102987054742     
   2.34516258537738        5.14040768134332        3.36703409931757     
  0.430752449637985        7.69868441543008        2.73421055339263     
   5.91328874169081        7.77520528396409        1.42698067274755     
   6.90201406192672        5.66222926504835        2.81848026753807     
   4.38042397869121        6.87940980807724        3.65027235640511     
   2.12789593822437        3.41031404852861        1.18972341510454     
   2.68739000591723        1.40126686320826        2.82811047340280     
  0.129913253991604        2.64437428002750        3.38274934287171     
   6.60746786980872        2.97305835848229        1.30006549161539     
   5.91565007002825        1.13337345032180        3.58596426108840     
   4.50171092845971        3.62469796634445        2.89913324091851     
   2.17005472335009        7.67100901357982        5.30158666730382     
   1.78881536357544        5.07802882755641        6.89106750734375     
  0.231994048491185        7.60219486371088        7.63508839189575     
   6.96517800581903        7.33012842312577        5.33002885827258     
   6.67233794398169        5.55962919622176        7.50966959439388     
   4.53474948785637        7.14002972623800        6.73906078575317     
   2.83034817867230        3.16970341143876        5.13631553633442     
   2.33506526498960        1.40506879839066        7.36845769871628     
  7.938693316040449E-002   2.90120828667482        6.72183945354979     
   6.06946173587872        3.75564802146909        5.12868803785644     
   5.93628325040388        1.21523010912830        6.92423666892530     
   4.54535969956618        3.80857482289230        7.66770427813307     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.125217738241     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.538001066175408      -0.240163407515406       0.500700814614854     
  -1.06929379215779        1.24408439459831        1.34076235694830     
 -0.174202900315461       0.945432997136998      -0.124485514882895     
 -5.118959428555912E-002  -1.14083782843744      -8.669076334644960E-002
 -0.204357042189175       -1.49488612568093       0.685976123733469     
  0.964433981550478       0.285596080759134      -0.415293400792542     
 -0.782287994107210       0.500333080516477       0.586232756736102     
   1.30402314504611      -0.797160185594619       -1.16206068044633     
 -5.112972542510864E-002  -2.10570465193009      -0.694505792470777     
  -1.16130141853368       0.295202649280556        1.80879523904480     
  0.341570622590862       0.276441466433387      -0.224586690633523     
  -1.01085573417396       0.263375373691901      -0.567444557628272     
  -1.07759369964972      -0.949804754165769      -0.205610550751789     
 -0.536247402945766        1.78982757413584        1.20460121414427     
 -0.388595380715494       0.485121422498006      -0.346001989646741     
  0.818932128639998       0.464514598859232      -0.243117232282274     
 -0.196789509466147      -0.294864928365771        1.29660949260656     
  -1.92258409269662       0.278529490985039       0.324008261433850     
   1.20451378281843      -0.394011468306384       0.930569935655407     
 -0.216951175983765       0.179206059130805       -2.37329440229494     
  0.460722158436644      -0.470282671030070       9.479735178735252E-002
 -0.124720187256940       0.674803992494336      -0.246156973929805     
 -0.709024396307555       0.522991340920915      -0.142517701789197     
  9.942452093971324E-002  0.416150824922819       0.461194004268075     
   1.41293745814028       0.119671229357993       0.814560728069010     
  0.161885298936391       0.294082962335835      -0.533547515799275     
  0.204310006791986       0.751158963585058       0.205009117691085     
  0.682089301830580      -4.616050016252681E-002 -0.248494351498837     
  0.229693046232739       0.208722563947963      -0.658999459994618     
  0.417369949978724       0.916670119277192      -0.333336306240219     
  0.278696518161618      -0.547834219424960      -0.465524096872599     
  0.548904525259037      -0.267602161486509      -0.956493513601816     
  0.862251136897844       3.439447901782633E-002 -2.979437337839937E-003
 -0.683237578257604      -5.786930486550189E-002  0.263794945370941     
 -0.952463910758461      -0.775139287554628       0.671756051926775     
   1.24687655199892      -0.558289907916880      -0.236901117945622     
  0.550518896516516      -0.505620544067623      -0.288773332157845     
 -0.164953301015144       0.361360152830322       0.875595500915129     
  1.793312133265216E-003  0.479310040621093      -0.273106102734770     
 -0.875827350706797       -1.10183523939325       -1.24635371291665     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.13790423927988        13.3889526778621       -16.9683944654791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.86458084085347       -3.80110149005567       0.633854094232908     
**************************************************
     Configuration num.   1086
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.180832567985839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08488139576657       0.327010746190208       7.548957678621558E-002
  5.237541526609073E-002   8.14009942007498       7.474769483459903E-002
 -3.731392365192636E-002 -4.265689877691665E-002   7.93848152426993     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.639953727416492        5.64762706506765        1.09477881640253     
   4.91538615814700        5.51779562075020        1.29472946177441     
  0.511685294789076        1.27033059884049        1.16772493647971     
  0.134458215756056        5.06563340271228        5.13018714313878     
   4.51747622355018        1.83545924126114        1.18180875821265     
   3.97925241674505        5.24796514835955        5.22656698615970     
  0.190251287995759       0.890106935702795        5.05862465660581     
   4.17225181349937        1.28600214710712        5.29837019381232     
   2.58669925301272        7.59864313747712        3.26328022298990     
   6.51260087888220        7.51488177875752        3.17355829304174     
   2.33048258816862        3.28273648272041        3.14081678792282     
   6.38712652831156        3.27525637237146        3.29136372543965     
   2.65004485456961        7.56235087203965        7.23446242849302     
   6.41267094907479        7.43998548487267        7.19082364900486     
   2.19724278045405        3.25178883622548        7.18124711675938     
   6.35763831811677        3.32497549508208        7.16581154731707     
   2.82173172596211        7.19588817906584        1.05432136927838     
   2.31550462838832        5.13573530116268        3.37130847554069     
  0.435701809633804        7.71297301684722        2.74441657075430     
   5.87496703722681        7.82392912545868        1.42545141009480     
   6.87448586452975        5.57452467040424        2.83901784028066     
   4.39015373311172        6.87668018259736        3.62906834355377     
   2.13805122179330        3.41980879913225        1.21181425195225     
   2.66390062961158        1.41693233850039        2.85941823636629     
  0.101308680743205        2.59140083765185        3.43450501705901     
   6.61301031361246        2.94276295166631        1.32246332518141     
   5.88356990685136        1.13714885820209        3.55373603630196     
   4.52285625651943        3.60016278536820        2.92344235767045     
   2.21427804399455        7.62731101527121        5.31412440086508     
   1.77177690405936        5.13301034259262        6.90680096925259     
  0.206636260052095        7.61336652144900        7.65518586221656     
   6.94102299735382        7.35242048588504        5.33767412060437     
   6.64270547072162        5.57243595017163        7.56891095829254     
   4.56001970523239        7.10319714215562        6.71289107319584     
   2.86341137562764        3.08998669186225        5.14668352767563     
   2.33120756147768        1.42359712676609        7.35540001738888     
  8.888048617848900E-002   2.90715958564911        6.73565632159070     
   6.09025680244147        3.75903216031618        5.20984155865991     
   5.99207428807468        1.21227468863956        6.95076626585900     
   4.53304305318321        3.76594335927290        7.67789187137633     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.026087992315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450517803489460      -0.141737475590374       0.480974367172141     
  -1.17233748806508       0.875852146972815        1.15038020240248     
 -4.825609761103625E-002   1.00156430949489       5.198363341945294E-003
 -0.316283312358465      -0.890406886740346       1.025943549763570E-002
 -0.349943811199998       -1.47999677609754        1.03536238880731     
  0.837934581815959       0.118941147367762      -0.648396146282348     
 -0.599428556896642       0.353872017755010       0.677613668784602     
   1.62622924556410       -1.11266658745441       -1.32839192389897     
 -5.086774864797877E-002  -1.81083131717462      -0.980898275908949     
  -1.18250397327524      -6.144725602858296E-002   1.28275125750464     
  0.724034328604753      -0.186376670717903       0.124684472905229     
 -0.927164033347501       0.398962310972038      -0.190225085802081     
  -1.04721642499563      -0.973700912217543      -0.804391047165040     
 -0.281184714924123        1.30973644936324        1.16477729144440     
 -0.437455102944169        1.29537438294113      -0.318650256569218     
  8.646068694277184E-002  0.792803133376301      -5.689121339496475E-002
 -9.865604842272643E-002 -0.455249045066753        1.85867585137870     
  -1.83513025015368       0.378659977985231       0.518257363351747     
  0.992028005713556      -0.759289438294488        1.05874917355792     
  8.596636139183686E-002 -0.270745090154056       -2.13949912690114     
  0.529564281598608       0.418690589766716       0.140896975263098     
 -0.160801072760706       0.319931507999143      -5.648300745681049E-002
 -0.836355921684853       0.530201106160377      -0.416810576241579     
  0.120972293275841       0.191310528641588       0.317774055161608     
   1.55772200492189       0.349888364343585       0.594208157509719     
  0.201328523446862       0.408077280549275      -0.717140898883472     
  0.259283052273964       0.769590997538451       0.437321045702442     
  0.335047375516138       0.180240921921797      -0.231691997232081     
 -1.618811202103983E-002  0.382315211377461      -0.577001742692550     
  0.624215288167979       0.115394941046595      -0.401357988150433     
  0.228332554703198      -0.732756671682222      -0.567322199696993     
  0.746164700216983      -0.558849161594361      -0.706207486942593     
   1.07614465407634       0.141000212270957      -6.164509421748039E-002
 -0.785769099295219       0.239027186803917       0.552843840236083     
  -1.37197325255707       0.345100179376800       0.571060480381864     
   1.23695219291686       -1.05845171426890      -0.141949832512574     
  0.930525199574129      -0.433241152934184      -0.302929478768822     
 -0.264315845860140       0.281711696889689       0.254672778940229     
 -0.294674837505410       0.585486277142496      -0.451954081859653     
 -0.593296717104584      -0.855439255450062       -1.14218318337071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.91917148607307        10.1970856455305       -19.2429583249400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.51650924560897       -5.93229648132522      -6.021441478438336E-003
**************************************************
     Configuration num.   1087
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.180832567985839E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08460850561819       0.330888804402072       8.707915969929049E-002
  5.231377991724329E-002   8.13212804839169       7.689191999928859E-002
 -3.733022936327051E-002 -4.267553930061511E-002   7.94195054000332     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.636023033322352        5.63815143320542        1.09660877901968     
   4.92547634846113        5.53403974696889        1.31473085834492     
  0.503042961022161        1.26006400238512        1.16658217863654     
  0.142548216944154        5.04038329940016        5.12502575020213     
   4.51739859712812        1.83030304956722        1.17488495959123     
   3.99271434856397        5.24950056620061        5.24848375843023     
  0.194748677867509       0.879932879739343        5.06074613969076     
   4.16586392377957        1.29985606203336        5.31852117436113     
   2.59029001213938        7.58082052559829        3.29842395873976     
   6.49078130116301        7.51929139246360        3.20450480101923     
   2.30489469827748        3.28974838705031        3.13181021722931     
   6.37073914006139        3.25732672028974        3.30654514428317     
   2.65612352486606        7.56258932551417        7.24592484001727     
   6.40157591337952        7.47186626336667        7.21586819022404     
   2.19687061859493        3.24889691880115        7.18596349581357     
   6.38810537029325        3.29645230222638        7.19211482727024     
   2.80867910903655        7.22800903828541        1.05985234652935     
   2.26335069253327        5.14211208366301        3.38676734237454     
  0.456319956315816        7.71429760182240        2.77004863167940     
   5.84098355475348        7.86728033689610        1.40434706373668     
   6.85510241062441        5.49244516689869        2.86030573966474     
   4.40178170736183        6.88553665635991        3.60615307752982     
   2.13910859519543        3.43191072563133        1.23076271888360     
   2.64495408701467        1.42496694845795        2.89456652505108     
  9.558216012223142E-002   2.54605500852862        3.49157181139781     
   6.62276114253375        2.91768332754260        1.33560587985428     
   5.85530375482799        1.15047950804194        3.53009261530270     
   4.54692034306365        3.58129930262759        2.94139559756812     
   2.25684066273265        7.58729145203404        5.31500801656854     
   1.76126436277308        5.18967631814841        6.91594183288962     
  0.188641455588882        7.61515350965985        7.66693948425131     
   6.93067647538490        7.37054593821536        5.32150591948630     
   6.62776134830479        5.58583588175747        7.62766784301502     
   4.56836944852432        7.07109138171407        6.69206909140258     
   2.87438834619905        3.01526210243374        5.16307635946542     
   2.34546475506851        1.42386582492213        7.33600494402512     
  0.116011053803468        2.90507302522693        6.74468777242463     
   6.10923139009761        3.76485600505088        5.29028158004824     
   6.04219539052552        1.22138783623041        6.96969029595195     
   4.50672822219832        3.71247480615831        7.66645192067252     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.911300408698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.396550449110826      -6.142416118817520E-002  0.437468998298280     
  -1.24337817545780       0.495060987914258       0.827342272229943     
  0.154485776438656       0.906183174372011       0.142526313880357     
 -0.477524873761212      -0.651137281717371       5.978800704097589E-002
 -0.554837747693049       -1.41764058619377        1.23220087706117     
  0.691413506801566      -4.795198321477735E-002 -0.732972921675543     
 -0.364910300012739       0.166459281079495       0.799037131540453     
   1.91205925544143       -1.47521967002984       -1.35672104258177     
 -0.136359800793327       -1.52988463154493       -1.26385209491856     
  -1.10185338227248      -0.151444077881009       0.807169357588532     
  0.923506394334506      -0.539628597647703       0.468588071810417     
 -0.317636329426962       0.432762528869396       0.108885237375317     
  -1.04721050198182       -1.10820379148076       -1.04720543720895     
 -4.498696294554125E-002  0.653745463314320       0.987105866375509     
 -0.375181806231310        1.56804168880783      -0.290391402001556     
 -0.445743484777871        1.05906688975694       9.064943734597186E-002
 -3.348436174538136E-002 -0.541155508175513        2.04617348461771     
  -1.59822366819568       0.273555371282795       0.640600001381165     
  0.623981224154746      -0.916290204981007       0.983016463464829     
  0.448155170181513      -0.692877399048311       -1.60583435960593     
  0.517037159181673       0.986325631025632       0.171601119762007     
 -0.136703493425557       5.630107595075045E-003  5.460549457882068E-002
 -0.896014571745520       0.488538336987805      -0.569698535419053     
  0.168800284800597       0.106064970373383       0.130858091865839     
   1.21839090379021       0.693486715538847       0.208785482077594     
  0.190842339552930       0.499444020995768      -0.796367948967398     
  0.347447743864914       0.735293981989986       0.527737036576796     
 -0.127630696834071       0.411185768378165      -0.197145741058927     
 -0.187333041027595       0.499388142983885      -0.476369257265204     
  0.773207732212849      -0.458813562958573      -0.414568041403883     
  0.262606000394822      -0.766461867117596      -0.556750172407207     
  0.769602125899842      -0.741533528258025      -0.428655797302466     
   1.12912752731246       0.205754841327493      -9.504776356640879E-002
 -0.724332222856804       0.481218820138512       0.799066075278552     
  -1.74883860223741        1.48880797135392       0.319347416687569     
   1.11887952885176       -1.13760981012198       5.330099055520387E-002
   1.00340069309744      -0.332299090720130      -0.228096167885089     
 -0.362697319846282       0.249011973186501      -0.330550765407101     
 -0.525909727615092       0.661092406082749      -0.591911131706087     
 -0.232902275841520      -0.501019043055993      -0.924419440342870     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.82111824932361        8.13004710552947       -20.5228456783189     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.78829706575811       -7.35584933565715       -1.82207784409942     
**************************************************
     Configuration num.   1088
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.232220648441668E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08375777380277       0.335699330088305       0.101031938234619     
  5.225297535020136E-002   8.12348018705135       7.791892828774208E-002
 -3.734271760149346E-002 -4.268981572779953E-002   7.94460739403333     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.632113039410344        5.62798460782843        1.09853130002768     
   4.93189397942547        5.55057159367341        1.33631510297571     
  0.496375079892660        1.25006540067107        1.16586935079265     
  0.149907069391277        5.01239378859074        5.11781113323344     
   4.51511008028242        1.82306556274429        1.17081153978069     
   4.00652617355334        5.25149314034097        5.26824237869271     
  0.198288212128025       0.870485933381632        5.06421360382241     
   4.16254398624473        1.31096561167511        5.33703478228338     
   2.59296753785488        7.55627935769560        3.32703711507953     
   6.46149588172562        7.52267069514935        3.23631421425525     
   2.28284154991412        3.29265707923485        3.12541388726860     
   6.35327820866758        3.24126981261340        3.32128692880565     
   2.65827754794210        7.55602017817088        7.25411614474683     
   6.38869908346611        7.50466092646154        7.24436883675702     
   2.19404319140518        3.25053780277321        7.18657329618805     
   6.41665607744586        3.27303194591131        7.22118169026957     
   2.79275077401794        7.25260105893949        1.09544211900295     
   2.18746859613629        5.15970460010448        3.40573193653992     
  0.484628595141075        7.69775100620198        2.81214882613238     
   5.81572362321408        7.89875638854882        1.37170790736236     
   6.83859508118997        5.42860302649844        2.88621451856877     
   4.41160914285512        6.90427401688619        3.58085100415927     
   2.12922146166270        3.44849539737256        1.24268058648377     
   2.62937332436395        1.41880155210440        2.93543505933715     
  0.106584969590040        2.51388903605793        3.54862055539325     
   6.63609321263178        2.89976087945599        1.34089364692978     
   5.82909338047311        1.17476717183117        3.51500834888740     
   4.57172820878770        3.56702905727322        2.95475897603644     
   2.29300190968990        7.55850359245531        5.30839423556403     
   1.76208483442478        5.24280366184635        6.92192365271448     
  0.182908498684439        7.60718484545537        7.66845033387732     
   6.93573487895470        7.37808803645080        5.28778532602641     
   6.62329786583283        5.60054567465699        7.69028421702504     
   4.55906576656845        7.04475333464009        6.67953423916825     
   2.85704859441925        2.96151410481990        5.18521127378654     
   2.37565539137209        1.40322386188131        7.31815770279644     
  0.157954898480527        2.89831012497940        6.75256373319050     
   6.12965003404956        3.77325987861656        5.36238593977107     
   6.08391420898182        1.24249129694325        6.98310326184736     
   4.47650685652116        3.65179001083971        7.63811705243672     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.883590450168     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.384018179516675       9.283569497570511E-003  0.440905351555857     
  -1.28979866772173       0.188688855484039       0.502175505276704     
  0.399482948554917       0.655854637442547       0.305425049406000     
 -0.535409858050467      -0.445140713710777       5.780847410456989E-002
 -0.755733140041928       -1.32022776859955        1.31752899251690     
  0.535985587674645      -0.211994580704627      -0.717856890057393     
 -0.106645764720328      -5.736801236097006E-002  0.931711692810156     
   2.03414488155023       -1.64284793810926       -1.31934181235852     
 -0.290654760450551       -1.35319205973179       -1.54702370549496     
 -0.857101425140924      -7.132432413257590E-002  0.479484556964802     
  0.956345038867333      -0.682658063176241       0.783021655756079     
  0.562548489347401       0.397968385823575       0.343372811624877     
  -1.11525909273950       -1.35697470167792      -0.798891124700904     
  0.200929284518043      -2.804812783819691E-002  0.763096678677191     
 -0.205560910707519        1.36590114823446      -0.246387645955227     
 -0.676596085029172        1.29636665639777       0.127858330115043     
  8.104198979230570E-003 -0.562214204465829        1.70053270783690     
  -1.20255250009493      -9.009511833089226E-002  0.672685041620453     
  0.346697933277821      -0.801313433753306       0.702469333774897     
  0.728569026578077      -0.995041437761112       -1.05319868775422     
  0.428234368396722        1.25562028149981       0.170398649158816     
 -0.250231470125057      -0.265077010389959       0.173561729064515     
 -0.860969751640473       0.362110829668515      -0.533720261279785     
  0.245055277175004       0.282557684174124      -9.146884623050726E-002
  0.675100501503921        1.08997112152172      -0.295118443873442     
  0.131238673385774       0.561950089661990      -0.801399685667615     
  0.438866729243896       0.622435472250186       0.550792191272282     
 -0.726366248234722       0.640715456038563      -0.176637199782880     
 -0.264304524260343       0.538138921708978      -0.370500569845185     
  0.865122160271836      -0.828091630650425      -0.399418363452522     
  0.281150481116089      -0.670491046137995      -0.472920532835330     
  0.583254246524969      -0.819627744915812      -4.861340690618102E-002
   1.04561445809497       0.218763834086493      -0.152670644330319     
 -0.466802641726360       0.659522373535751       0.975197933354568     
  -1.89715694512003        2.29480701813931      -2.902461272837819E-002
  0.921014794923564      -0.747734116159494       0.283794503323477     
  0.732184606602733      -0.234556160686270      -8.924129626604409E-002
 -0.455183896512714       0.263452986429889      -0.762977681135592     
 -0.683580028758667       0.602398671324657      -0.713194769584523     
  7.877409762942096E-002 -0.121392661086499      -0.649123828854632     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.50484437818182        5.42569481241004       -22.2197869687358     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.50565337986370       -7.30264890292749       -5.23663585888330     
**************************************************
     Configuration num.   1089
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.232220648441668E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19555096526030      -1.985772490908135E-002 -2.693802774780892E-002
  5.304682023912308E-002   8.23270662477899       5.940560416306798E-002
 -3.640086482827211E-002 -4.161309919753526E-002   7.74422962330729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.402138513483746        5.59085151698412        1.35565687396639     
   4.27041548608045        5.20078461488852        1.21117807052336     
  0.775990980246427        1.43388752828170        1.37669706841768     
  0.283256192659699        5.03225669342273        5.26242239178417     
   4.72749007367810        1.21157194704099        1.38267135202224     
   4.30526843477812        4.92880791912849        5.00318784602396     
   8.11482376272351        1.05986475278523        5.27700631111120     
   4.15626638925337       0.622350913840467        5.07816852952686     
   2.22479444463217        7.37116284491521        3.16961676773829     
   6.55635861636501        7.16163285777109        3.22800542065047     
   2.38636885462568        3.12221919077182        3.40436269123919     
   6.52510452896955        3.24412604578102        3.22561622520268     
   2.37832458458756        7.33448083482989        7.14122518837600     
   6.54767769999589        7.15462191428856        7.07812094811714     
   2.35639607190891        3.15722891505199        7.13491333099427     
   6.58364932523348        3.17364952967879        7.24394747714047     
   2.46370917653551        6.91240461208528        1.29649417499493     
   2.06327881091852        5.00069289663615        3.61697961883301     
  0.397950742524964        7.56854142840082        2.98003804753795     
   5.95451394610600        7.19635504528772        1.30331542144504     
   6.92783042686908        5.09582453830095        2.98460836489367     
   4.16812726005336        7.23387832678726        3.17259093104421     
   2.14203009086839        3.60725212089880        1.39140759273434     
   2.63793837490198        1.32150391254709        2.93819268550900     
  0.231640295986257        2.82003935983624        3.33013692601878     
   6.76882152418604        2.56197391724016        1.39630333069961     
   6.27411559878768        1.01155117144289        3.58833067544364     
   4.63414590077398        3.63357514692235        2.98644452912912     
   2.01068372166879        7.50273955487754        5.16420682963986     
   2.20237103757643        5.14002630409942        6.86603584816925     
  0.415270006112983        7.54900861412586        7.37986203457613     
   6.87163063184711        6.97001339378522        5.21213394503208     
   7.02813473782502        5.29852223251369        7.25788380162798     
   4.30638891656942        7.12047002430544        6.57044730370999     
   2.94840847009399        2.99853333190095        5.21644165453888     
   2.63412454916101        1.39906974176948        7.42611212153983     
  0.258918012547544        2.84364445140566        6.69541839707239     
   6.43878737871732        3.43121036731493        5.21607036838981     
   6.07729111128524       0.844075436762507        7.00821676055222     
   4.69551815968500        3.27634653158160        7.44909725225396     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.008687475871     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.417822633513545      -0.513133683831255      -0.290428319407883     
  0.173800259858366       0.911822266621638       0.112934804437049     
  -1.24608405560983      -0.493682979467939      -0.201507670955387     
 -0.239904193135795       0.619896614827750      -0.217142517520041     
  0.440707760175148      -0.602778846572814      -0.674068543025266     
  4.555034712254703E-002  0.662695673351472       0.967320573151075     
 -0.473002510976462       -1.32431660615551       -1.17008308263912     
  0.887412386529720        1.07925861896465       2.890447818167798E-002
   1.69251117117404      -0.608997118097630        1.25661933257959     
 -0.460793064316283       0.371124604211372       0.190694087825808     
 -0.687882348625341        1.35259687455329       -1.45290562593018     
  0.867934704483596       -1.85510531862077       0.215393724168939     
 -0.879727775500087      -0.445305304595882       -1.20188705402428     
  -1.00890064342816       0.763917716765225        1.35093266051796     
  0.600260354323371        1.96751988156885      -0.298644932565987     
 -0.748645793512250      -0.492727606759750      -0.885890269240039     
  0.190973368203449       4.043651754568420E-002 -0.217863292112043     
  0.600458336677263       0.307827705464566       0.265691941349580     
 -0.307096791527951       0.334635546520750      -0.900493061866726     
  0.510639246348130       5.738912049384216E-002 -0.659208794139648     
 -8.473343913129459E-002   1.92150406121336       0.207158552461324     
  0.109375029819673      -0.498901362909483        1.55236669655481     
 -6.687720931421302E-002 -0.233702830750979      -0.566426475899698     
  0.367679121707271      -0.536725542959506       6.410447214088209E-003
  0.470994225893863      -0.151776447003907        1.29828942767439     
 -4.896528456828145E-003  0.557829815939105      -0.963409038164242     
 -0.989532985894352      -0.453166422531242      -6.642575024827649E-002
 -0.286320087943623      -0.208799758837355      -0.178756950230108     
  9.924962964589894E-002  0.987599118757246      -0.131736575378152     
  0.241764028355108      -0.854762832668458       6.430361670238038E-002
  0.451775115413921       0.553819333606938       0.553120149420725     
 -5.950680523148189E-002 -4.428130731364771E-002 -0.839103427287322     
 -0.338060190077892      -0.772541247981572       0.572911492049026     
 -0.351109931778928       -1.24887571964372       0.770777470963344     
 -0.123748162782840      -0.721653959434046       0.196359184476920     
  0.109618523291945       -2.41277411421246       0.563078611881967     
  0.482305262410234       0.370562591921556        1.40612366955171     
 -0.643942988754477       0.436121843526734      -0.266281160529995     
  0.544586039243514       4.240549029718951E-002 -0.920219844982161     
 -0.312213076873302        1.12981273241789       0.486664888968161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8941026740225       -28.8332789014947       -7.96920967220011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.4262974175911      -0.100606944816894        14.0397210860573     
**************************************************
     Configuration num.   1090
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.232220648441668E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20351234077005      -1.670490653520709E-002 -1.593812340885311E-002
  5.303303956424182E-002   8.23333428941442       6.323066132477258E-002
 -3.639040368282887E-002 -4.160114012224441E-002   7.74200403023917     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.401115967179289        5.59532169721117        1.37656864266437     
   4.25334977695509        5.19257007274759        1.23217870923899     
  0.774493014088708        1.44132216510542        1.38047478425586     
  0.295967458080660        5.04744642458936        5.25546594672474     
   4.73854361471156        1.20919744408526        1.39614697630352     
   4.30611100972035        4.91287520734248        5.00707174662618     
   8.11844022162022        1.06217927341616        5.28953314040792     
   4.14568962688349       0.625755335596617        5.08680774714572     
   2.23841940918904        7.34743868516238        3.19355342753575     
   6.54711573899688        7.18159347902258        3.24306279480910     
   2.36581711099776        3.11003203497451        3.41923508369148     
   6.55686555997051        3.26852662306783        3.21108849209847     
   2.39897292560907        7.30255768448962        7.13454992065316     
   6.54804272746388        7.16492021500884        7.10960537870021     
   2.35171776750250        3.17526953640503        7.13426158231390     
   6.60198332610261        3.17611911237735        7.28230149011899     
   2.48306340810527        6.93817740999263        1.31007313834391     
   2.03523334581477        4.99381985712898        3.61967189565935     
  0.409633116871847        7.58023691726612        2.96285786539597     
   6.00939899682971        7.20627538881601        1.34231630529605     
   6.93386392467700        5.08693985426315        2.96267782918539     
   4.15189996560342        7.18784852540401        3.16640917279444     
   2.18466176220524        3.62185153678462        1.39853523400418     
   2.67728653612989        1.32784774785942        2.94055172794004     
  0.188832400870438        2.79128287182927        3.37177388793065     
   6.82934042445539        2.55287084394870        1.38763839300262     
   6.22156170432223        1.02350957380023        3.56382359887355     
   4.62583080559014        3.64483206882855        2.98039449383526     
   2.02480055377648        7.52686746976920        5.13409625448500     
   2.25979227094083        5.10880507063392        6.81060069110412     
  0.407913663660110        7.55835374466625        7.40529989115192     
   6.87955263409560        6.95446386630346        5.20966772876858     
   6.99994428626913        5.28663405610010        7.32837479526063     
   4.29277950775991        7.09215539756338        6.59064035407672     
   2.91179881793946        2.95055368005671        5.23448389866393     
   2.65089893741742        1.41498673699075        7.42056114655074     
  0.250514064267165        2.83668592487020        6.68906448593671     
   6.44288846321507        3.44671143476189        5.20974621594679     
   6.07541977544128       0.838765745856598        7.00778562673571     
   4.70304294887109        3.29877849445886        7.43126725849399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.139824686361     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.355829441855657      -0.276083830093044      -0.406564444026167     
  0.388821936230838       0.959427791803338      -4.798539342288798E-002
 -0.879965835512642      -0.856000229384339      -0.311094214050184     
 -0.596434877526625       0.446010918358737       1.946978753087832E-002
  0.348230992838311      -0.506256852175180      -0.655759013045294     
  0.194470800144184       0.508235258131554        1.09697337377903     
 -0.554559472728474       -1.25943732879241       -1.15539519692366     
  0.920882449310131        1.11683719169600       7.724515261696395E-002
   1.33228307205567      -0.409485414351886       0.727943053810216     
 -0.291358255697260       0.254739235071361       0.187489713148115     
 -0.410855279175865        1.35024935590388       -1.43225494398190     
  1.276811794730789E-002  -2.22275342568781       0.543116260333006     
  -1.23772717971829      -0.158655140016402      -0.966160092413866     
 -0.831658637494189       0.397275147610795        1.11981637137371     
  0.782873016260468        1.30153222380030      -0.263606932409791     
 -0.951473260591342      -0.207662345402678       -1.44735604366200     
  7.206170688802521E-002 -0.158963804739181      -0.509671272133709     
  0.532274623728754       0.259345773218342       0.302174483890828     
 -0.394334048159602       0.313537859333289      -0.712867721253193     
  0.267417965332164       0.233827007103411      -0.801998718831945     
  5.507565653910837E-002   2.27032979038268       0.319412572352837     
  0.475226374375826      -0.501070545534761        1.71190995815514     
 -0.387626714683832      -0.238054492432411      -0.548149981747872     
  0.189432564962366      -0.527381878763974      -1.044344081499289E-002
   1.09363696639218      -0.139717904528210        1.07755106936689     
 -0.265096164604471       0.587664905982166      -0.781766783987080     
 -0.839068223396999      -0.583108395971635       8.055000718665041E-002
  4.799911863424460E-002 -0.290657634574322      -5.800924314819147E-002
  1.088963576746762E-002  0.837095333578195       0.432279764924098     
 -3.586994726931023E-002 -0.373484122971706       0.189912339680964     
  0.654232300788264       0.394745269647274       0.305835904240269     
 -9.757838726753770E-002  2.872621933540092E-002 -0.527194385130725     
 -0.132161024006518      -0.517461941890092       0.239580069373028     
 -0.101125035906248       -1.04174814371891       0.645480572509677     
 -2.077348098003845E-002 -0.492908375707237      -0.165122227700791     
  8.857854819063354E-003  -2.38911760444056       0.666763176925059     
  0.574519722807490       0.443561161928990        1.47786321106688     
 -0.603034049764244       0.479862270513131      -0.149614493802699     
  0.486771775479143       2.586053832120983E-002 -0.922325426752528     
 -0.131337789930555       0.956122399381971       0.641613764724514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.2239133304987       -28.4859663654835       -7.71196422934809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.3087722063548       0.570016169385141        12.5564045255660     
**************************************************
     Configuration num.   1091
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.232220648441668E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24246843059568       7.117273451369704E-002  9.290804823147653E-002
  5.293624426233777E-002   8.22021035139307       6.575775776431159E-002
 -3.640901067094079E-002 -4.162241144219898E-002   7.74596263917190     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.407451461696961        5.60771293793183        1.47226560135037     
   4.15558350018705        5.19748224908282        1.36907808792132     
  0.753611442119310        1.40880908203804        1.35540649679045     
  0.332011621691578        5.13454735243835        5.23295883126343     
   4.80890656174188        1.21525054465764        1.47943491347805     
   4.33728600793801        4.83718591905266        5.12052407326712     
   8.06547210664274        1.07123102794202        5.38459480651441     
   4.09473128433997       0.745630773474453        5.20110609540662     
   2.39960227911531        7.16820311968022        3.30240556076539     
   6.43198828831947        7.33686113638876        3.36843433677782     
   2.22429218953628        3.10708925923348        3.35773768156983     
   6.66606082129878        3.30501151860418        3.23580044227094     
   2.36929820788441        7.15553136745270        7.06362476692741     
   6.48029779644973        7.20343568071667        7.38379153117776     
   2.44467138309510        3.17331588162570        7.12427775866820     
   6.56925629322896        3.30298405930290        7.31663466134711     
   2.63291743353969        6.87396799563627        1.35615230705328     
   2.00507360815269        5.09221201015635        3.61587027765330     
  0.467129823116510        7.70200036601340        2.83576123681857     
   6.23347267222927        7.64274684566477        1.49561491757838     
   6.97432036144611        5.53842427623928        3.08469188145868     
   4.38592678424534        6.65027186685543        3.77673997954100     
   2.18243788968810        3.66656413444391        1.30907821081282     
   2.81211138879173        1.22891401946490        3.00408415591964     
  0.327398975798216        2.65443185342935        3.69241815805245     
   6.92487752045897        2.67741939002355        1.50182470846547     
   5.73042816584658       0.915921197765163        3.55258262815184     
   4.76892862924249        3.53081508986595        2.98431411239609     
   2.06123145866074        7.77661866848170        5.26619160942839     
   2.36916531484071        5.07738770890773        6.58766757676787     
  0.521237518030093        7.57567220411920        7.48070280797730     
   6.96634662354237        7.00087058228072        5.27817013217123     
   6.84826913831761        5.35250044738117        7.73606822694533     
   4.34750220178358        6.71457532928994        6.89630299518974     
   2.66805611703891        2.68124698983474        5.24299410053265     
   2.70348884410120        1.14619214872297        7.62419921019670     
  0.280809996873620        2.90445538987985        7.04833866000989     
   6.42331999868976        3.73838748839278        5.17554227476460     
   6.13679087114842       0.896412832054756        6.67564728311764     
   4.71420035585424        3.58959006632059        7.58580542224664     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.073067237048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.115638127991429       0.229140012248082      -0.819579613622199     
   1.86463906309402       0.455310173113495      -8.238980455699853E-003
  0.242277956526829       -1.49322260386600      -0.644266876645486     
  -1.63372871228602      -0.105085355124947       0.468579366867506     
  -1.54093525294420        1.56564943932208       -1.03809377516234     
  0.524726978479565       0.516771736833558       0.896810384454447     
  0.830409653724235      -0.856204051598374       0.156772126206669     
  0.435208112700689      -4.909131146986699E-002  0.649393472740097     
 -0.257284132566499        1.34846062435231       0.502877438709098     
  0.416583302458591      -0.982937625683762       0.958634830898861     
   1.87450627476057      -0.195130892689528      -0.127567154539093     
 -0.585038176530917       0.380947384063900        1.65903347099700     
  0.764623130309267       0.473579521177228        1.44823270251198     
 -0.214245027125993       0.100046500393672       -2.01544050109831     
 -0.225671842170286       -1.11684644461260       0.174596758456453     
  0.597135375376488       0.200133868166012      -6.794885582814560E-002
 -0.402563259171026       0.191852612931111       0.268198551449102     
  7.284522275089395E-002 -0.986314117433946      -0.190001438817926     
  0.858791848536767      -0.278722371641824       0.651733948873574     
 -1.850229681914374E-002 -0.414412102435520      -0.739013547742062     
  0.478431242027134       -1.15760795732610       5.090436856505762E-002
  -1.44266331285251        1.12261756955383       -1.01911061192551     
 -0.262671537565501      -0.294086027262516       0.691220172653788     
 -0.257065585655907       0.800320056610624      -0.451246503209466     
  -1.33585578437066       0.574501755908396      -0.980047825148084     
 -0.181178597788685      -1.457835958207333E-002 -0.931049237436289     
   1.29481104621400       3.519080137219464E-002  0.881703345910585     
 -0.361707901195387       3.956882855044168E-003  7.650023092158413E-002
 -0.262714775642715      -0.688603842160866       -1.05217714400894     
  -1.05643949326619      -0.470564886916129       0.725102652416667     
 -0.512275073174475      -0.313080912194386      -0.110527548180895     
  0.305962580504051       0.273072157861813       0.690606779230488     
  0.361128436700554       0.102662350888703      -0.384408243395666     
 -0.290629987898083       0.939827924754510      -5.771631672580754E-002
  0.446614278188321       0.824596464277981      -2.202743047532333E-003
  0.256943786726122        1.00023996204541      -0.435693071994922     
 -0.637429339500878      -0.119290177722925      -0.802954598638669     
  0.641222804311691      -0.660049852614209       0.695584534956077     
 -0.234208442901443       0.247183814206668        1.14094475747566     
 -0.404117551099093       -1.17241774942418      -0.949035431590331     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9634137932697       -27.6988300767065        7.97724575110797     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.0482826273834        7.62663789167553       -12.8981365293704     
**************************************************
     Configuration num.   1092
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.232220648441668E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24574336865606       8.928364449034931E-002  0.108116492177317     
  5.291193203595067E-002   8.21692920001317       6.641360605578808E-002
 -3.642067768399190E-002 -4.163574905310045E-002   7.74844477877254     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.405620694922831        5.61262673385673        1.47781639203524     
   4.15409769666960        5.20784380539691        1.38643317040111     
  0.754163408176061        1.39378628741037        1.34567986596473     
  0.324612406768755        5.14265408850266        5.23858012831571     
   4.80970986135549        1.22655311727789        1.48390833312724     
   4.34620961304352        4.83435750700385        5.14689173579200     
   8.05768919801237        1.07425716368576        5.39851638164055     
   4.09062983290982       0.766083198008207        5.22070229505977     
   2.41518009438548        7.16577019657164        3.31465739377753     
   6.42278301179590        7.34369174682482        3.39051864715143     
   2.23162178098561        3.10178590434766        3.33910866004666     
   6.66067097561112        3.31448200900795        3.26663766121140     
   2.36367032730726        7.15416914785276        7.07371749784378     
   6.46700099662431        7.20474386305418        7.39594780652976     
   2.46482297166349        3.13818156122189        7.12838126518961     
   6.55930960143215        3.34155049257572        7.29899603776220     
   2.65018114990476        6.83977232476019        1.39115057217392     
   2.01045524375241        5.08500718919646        3.60222986021513     
  0.504488370128009        7.69290992720643        2.87373129153066     
   6.22348269622896        7.72422900358908        1.51912861695047     
   6.97661191844620        5.57616318067586        3.14750921881366     
   4.40359786704308        6.61618635381302        3.86002149215698     
   2.12724040690456        3.67167456398954        1.31779529562270     
   2.80437039913643        1.23598888351750        2.99917414379828     
  0.314922647381424        2.68305164319804        3.66742111559593     
   6.90153360620197        2.69872740708009        1.53371937903746     
   5.72880241998361       0.869065572862254        3.59902592756088     
   4.79157844337778        3.51086002550554        2.99041586284939     
   2.03795737017518        7.77456997424321        5.27742601130396     
   2.30469557784454        5.06688451392571        6.59100824088375     
  0.519123309157495        7.53896082961971        7.46205789913886     
   6.99110669752521        7.03194912505283        5.33822889509648     
   6.86079584656289        5.38725693968210        7.76002694953442     
   4.37500942538280        6.71043505967950        6.93653724919507     
   2.64681514100404        2.70086546919326        5.24595260032528     
   2.71154896870084        1.15734628785130        7.65197936846308     
  0.277853178420238        2.91599362887959        7.07652557530021     
   6.45541565353809        3.75651345960340        5.20515831791367     
   6.14181376509781       0.940194416736762        6.64701721409943     
   4.69413367813334        3.57711608255853        7.58837273454625     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.057952335723     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.609317147922225E-002 -9.814115362785199E-003 -0.631681863223591     
   1.97594866830922      -9.636898001416767E-002 -3.322554199867849E-002
 -0.116231115587497       -1.12310109034955      -0.426934191210486     
  -1.38432842665701      -0.202255451299389       0.334275644607769     
  -1.60509553647625        2.05464283313675      -0.821926489364449     
  0.205979707753224       0.171598473894209        1.03493959406907     
  0.965016378328045      -0.586866773797478      -7.586549394114452E-002
  0.315303626217735      -0.127728957198058       0.586124551822952     
 -0.416405193541136        1.24296656515967       0.855372410848313     
  0.432806399554329       -1.06746198506420        1.20973821698755     
   1.51493977124686       8.120761526292496E-002  6.675873608836765E-002
 -0.157960917087759       0.365886326468873        1.38496042851607     
  0.864542218796552       0.203127110940858        1.32004052801520     
 -0.187994239188017       0.557491308712934       -1.99370993674119     
 -0.636973325234187      -0.422300211603399       0.365921348804566     
  0.850400440946716      -0.159634030434979       0.362221687903965     
 -0.613329041438251       0.592711351034138      -2.854540922858943E-003
  0.139507652858158      -0.909187952030767      -0.120188729501731     
  0.662643245705267      -0.247684316224880       0.411320671369018     
  0.483881457134359       -1.15632039474006      -0.953860879222618     
  0.563964630227169       -1.40152321093820      -0.329608271508384     
  -1.44740839012954        1.56172438788910       -1.47737142030258     
  0.178707440020989      -0.407271728975402       0.542273790065883     
 -0.144994305727019       0.649758275963364      -0.410858550456549     
  -1.21044946494211       0.301837255224668      -0.796269807301580     
 -9.861073538377772E-004 -0.118955044710032       -1.19720217405435     
  0.995662012264755       0.678432363790517       0.719602254734206     
 -0.726374251833634       0.166479068859676       0.194236638247187     
  6.650484735462142E-002 -0.625371803768696       -1.03463842203338     
 -0.449877377150710      -0.400994213100952       0.846528002776054     
 -0.462354081300694      -0.130029862377700       0.211642936775944     
  0.167202101933153       0.172064639610623       0.472935849270556     
  0.147318703864864      -0.146125411613800      -0.280821369999487     
 -0.550887162562035       0.868944974753458      -4.628856369632604E-002
  0.622589394114324       0.530600018180443      -8.893440801409322E-002
  0.243348743157907       0.835767822152223      -0.571753788877673     
 -0.714422045208068      -0.237625660624681      -0.902575468165838     
  0.369395967659646      -0.622372403152883       0.756642502476705     
 -0.410785779131017       7.695917017254453E-002   1.40669701155296     
 -0.471064686069443      -0.909894115254021      -0.907701844627970     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.78434330406455       -18.4012138298497        5.98750508412042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.9705205288474        9.01016464189173       -14.4912553597710     
**************************************************
     Configuration num.   1093
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.295163849297027E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25007360440557       0.104878038981214       0.123093968017250     
  5.288724804414904E-002   8.21256936625447       6.565163371231961E-002
 -3.643636503492303E-002 -4.165368267345854E-002   7.75178223925234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.404511411086463        5.61718483064312        1.48231755089439     
   4.15603876045280        5.21584587639362        1.40325174103214     
  0.754397752833760        1.37755162779528        1.33429061397504     
  0.315439554485084        5.14915439157212        5.24395737695663     
   4.80804039426606        1.23966904741450        1.48645588905685     
   4.35627845837883        4.83020110462650        5.17502785864596     
   8.05249883977980        1.07361047172880        5.41203845099901     
   4.08556377747185       0.785124954935127        5.24137953188700     
   2.43240931594014        7.16489346993707        3.32765339754523     
   6.41755762869084        7.34190921282144        3.41831446285612     
   2.24434831015983        3.09597043984318        3.32115650193935     
   6.65802050710282        3.32545826283029        3.30350531572729     
   2.36275984755198        7.15082651401708        7.09070337169934     
   6.45502493391350        7.20568143930619        7.39885464948775     
   2.48238560934734        3.10123134472389        7.13508052489595     
   6.55320362140594        3.37670377725059        7.28392779421857     
   2.65276742338768        6.81036631101953        1.42012703558381     
   2.02042926448443        5.06683758687839        3.58911695547146     
  0.544209100162845        7.67275120372082        2.92078563210390     
   6.21899007202628        7.78954621964847        1.53019876501505     
   6.98781005386227        5.58381536656423        3.20555164181852     
   4.40309603580681        6.60286890819518        3.91691308672085     
   2.07276379596211        3.67765228449237        1.32991420755704     
   2.79452611117052        1.24527061721963        2.98949863719712     
  0.284556564584223        2.71659724847614        3.62546185639109     
   6.87969383896210        2.71197954170389        1.54522858127155     
   5.74488834279411       0.832735652593647        3.65420945868765     
   4.80187759107053        3.49172716340968        3.00059445432658     
   2.01563637790648        7.75893937181705        5.27530129524601     
   2.23304744670719        5.04675117273093        6.60841420152682     
  0.507260703012384        7.49040895561482        7.44694986012662     
   7.01608450609018        7.06170741400126        5.40354853012396     
   6.87671786586367        5.41880305497380        7.77898287070204     
   4.39588306648375        6.71342730468234        6.97651346607361     
   2.63191342029009        2.72688811217164        5.24719273931122     
   2.72513543967394        1.17784162698471        7.66920804867799     
  0.261510674093016        2.92418538188444        7.09130435991358     
   6.49196673273518        3.75804580818815        5.25303159993341     
   6.13847680761653       0.982643158903332        6.64121814589252     
   4.66604039237779        3.54914636098897        7.58267828101510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.125650996117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.375743075366998E-003 -0.283578112123249      -0.532743272324835     
   2.00990352588422      -0.569845982749972      -0.127100042368351     
 -0.484569850120564      -0.764994468865177      -0.207437275353337     
  -1.06119221513768      -0.306627958423649       0.228633800903502     
  -1.55927063600268        2.43035418866239      -0.617648637665558     
 -0.103958522905399      -3.926126495465039E-002   1.06418259318228     
  0.989799539148328      -0.289967181755368      -0.221650603866535     
  0.259138243338866      -0.151934307754159       0.501530366739714     
 -0.605165534725042        1.08573942659459        1.13817685090748     
  0.462743915669943       -1.23285795764492        1.11500694147906     
   1.03784362714869       0.380704380629425       0.258742999272507     
  0.135384583622681       0.226259324145575       0.735002943145672     
  0.764043687033499      -3.367827165752449E-002   1.04091342019904     
 -0.104181440200503       0.980871852043591       -1.79564844292438     
  -1.02032506443743       0.345913508635489       0.499624687791498     
  0.963451223922435      -0.572690610647731       0.815033810935235     
 -0.660955153227178       0.879072932682550      -0.238245131312996     
  0.217822563345807      -0.736376293653254       1.049695249785157E-003
  0.385344642890856      -0.148590775804723       0.138876495252201     
  0.926868687106132       -1.83131278426043      -0.808588143581161     
  0.450859302903573       -1.34893680409857      -0.510241942903277     
  -1.29173871187824        1.75509672113844       -1.70666944572528     
  0.578055915170463      -0.599894409786342       0.368113917063755     
 -3.842242998189985E-002  0.447458862952576      -0.364710469895548     
 -0.797574355416671      -1.618236690247172E-002 -0.529794786817456     
  7.490601728097770E-002 -9.860144808458994E-002  -1.02252156766291     
  0.683158603648390        1.24457678818819       0.542014499111069     
 -0.972277225948334       0.333000553737581       0.353095392101820     
  0.388075099278511      -0.525550334123083      -0.792981785953098     
  0.211655634887576      -0.272163137107385       0.915169385159214     
 -0.279267366237705       0.134502174420308       0.450774056813234     
 -3.993395863254325E-002  2.546808567564347E-002  0.120518947893854     
 -8.745077983478940E-002 -0.398357129261280      -0.210593548670909     
 -0.756030735177310       0.737114163709123      -8.797463645224325E-002
  0.749760567738452       0.213580193915717      -0.212927007861248     
  0.159111673719143       0.530576579033742      -0.650850698342402     
 -0.639441566913441      -0.398663020594974      -0.946002470029429     
  1.304609161253454E-003 -0.484199371812281       0.580359648953916     
 -0.506170879882118      -0.109844109225006        1.47152617962299     
 -0.440144666271471      -0.535819829700890      -0.784061902767729     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.46777783009463       -11.5167804765718        1.00613731327276     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.9731401334334        9.96517212408665       -14.7960499632956     
**************************************************
     Configuration num.   1094
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.295163849297027E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25382781832026       0.118644398141457       0.137609039825415     
  5.284987614007480E-002   8.20717357122391       6.617093747390863E-002
 -3.645235708240027E-002 -4.167196461981476E-002   7.75518452346700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.403874707705828        5.61963875702605        1.48600949663519     
   4.15997858720364        5.22124882450896        1.41981084645534     
  0.753053885303541        1.36130503035582        1.32174056089512     
  0.305118103944357        5.15491239985903        5.25016806858315     
   4.80424852422752        1.25623206963978        1.48852637094247     
   4.36532515067246        4.82635405837965        5.20575120839129     
   8.04902041463784        1.07094096310935        5.42533869622459     
   4.07919693969990       0.803955573643157        5.26374909301148     
   2.44708456110539        7.16650094148127        3.34729333148278     
   6.41390426300700        7.33359024998009        3.45140800559953     
   2.26019551294309        3.09120524305535        3.30514758510082     
   6.65438667513823        3.33417575528450        3.34313166778404     
   2.36438760954633        7.14638937784940        7.11368179201971     
   6.44064566752019        7.20722471292350        7.39470672139341     
   2.49514321073201        3.06424364468897        7.14313824133262     
   6.55167289487004        3.40646747337139        7.27111223534078     
   2.64281720983567        6.79031407846975        1.44053557571285     
   2.03173168548195        5.03994134524119        3.57615700217136     
  0.582495288783450        7.64555052325867        2.97325498379870     
   6.22618649296455        7.82469770054760        1.52998520107540     
   7.00411321034875        5.56196324788101        3.25616679531923     
   4.38449740502187        6.61553238612743        3.94447299633023     
   2.02797128530830        3.67609122134280        1.34552340056002     
   2.78067588563116        1.25282632477012        2.97225879018148     
  0.241996602078812        2.75003416680088        3.56950601550534     
   6.85214232978624        2.71843928061970        1.53620426873744     
   5.77092935858699       0.823603587347955        3.71932881287747     
   4.79173015200251        3.47882980974725        3.01740883006734     
   1.99966112620232        7.73128424338185        5.26577741635256     
   2.16684494478757        5.01502603485277        6.63846366204578     
  0.493773524551305        7.44063528538082        7.44201214262499     
   7.03831883128688        7.09264152757645        5.46982995194642     
   6.88910957257750        5.44529422874309        7.79545397690354     
   4.40450446648581        6.72185866056426        7.01508650050774     
   2.62749871744781        2.75719635815366        5.24518967941506     
   2.74202687109932        1.20822081745520        7.67383412273084     
  0.235004684369819        2.92924163694847        7.09188648194141     
   6.52496055593303        3.75314187217625        5.31179458863263     
   6.12790625297756        1.02048739399366        6.65437774333413     
   4.62812655714682        3.51088107290470        7.56957254269565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.290358923914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.896290637186210E-002 -0.518167448423604      -0.490256379351224     
   1.90397086579221      -0.860028987426229      -0.232407281724658     
 -0.811262422148616      -0.460331346747596      -2.982993845038666E-003
 -0.662077437698427      -0.413401713382926       0.166758829060340     
  -1.32252709864689        2.49283295421192      -0.468362394887037     
 -0.410330180095704      -4.589342319056632E-002  0.921304873808332     
  0.912696623631522       9.496812280558859E-003 -0.276168779495610     
  0.246461853991866      -0.151807099733269       0.418396925744105     
 -0.716264310223847       0.882072978199789        1.19644243333538     
  0.443771296232020       -1.27580368304173       0.855986766363249     
  0.588640086952774       0.636856562110974       0.387044505708642     
  9.007492742757341E-002  7.138055684459481E-002 -9.189158103457189E-002
  0.577277055384693      -0.251884447395515       0.746795940977740     
  3.619097749113482E-003   1.31471715236972       -1.36827362944218     
  -1.31844875960352        1.22173549759730       0.532302285170470     
  0.866761382482265       -1.00108784192562        1.39859570825090     
 -0.554777647597205        1.00161990096146      -0.388490682544255     
  0.276672144621553      -0.470125704624242       0.166501282664746     
  4.524657199855374E-004 -2.279207305107237E-002 -0.127858872858382     
   1.07339400884751       -2.10946782202197      -0.384682717205454     
  0.139382525407478      -0.900392783197459      -0.494977254510968     
  -1.00068043252462        1.59876662763785       -1.64127430016252     
  0.858093546378265      -0.788099209241817       0.179587634156228     
  5.254377678693501E-002  0.237379428948479      -0.304191225812525     
 -0.178953982166289      -0.358144689110326      -0.186791925595481     
  8.067582441775058E-002 -1.511509660003562E-003 -0.589058264360598     
  0.573216932896798        1.34768824588891       0.225680944407361     
 -0.973553486000527       0.459769895554823       0.509298463338019     
  0.617035767939153      -0.383745265123283      -0.374067920153477     
  0.754105427386988      -8.643712978992307E-002  0.910815238955582     
 -4.542053938139462E-002  0.433412803561751       0.568378833119300     
 -0.259994937090088      -0.193250740956161      -0.384943789627645     
 -0.300067786706875      -0.614974470727332      -0.193994571156180     
 -0.877912866408681       0.580668213311949      -0.187293047536941     
  0.805763019143060      -9.198421041385238E-002 -0.338017578124321     
  4.569387866417982E-002  1.305141770794186E-002 -0.634165390032635     
 -0.418530651793364      -0.580990918876612      -0.932059257497732     
 -0.354241891519554      -0.298889481573348       0.128416535919937     
 -0.513324287205969      -0.313787087417875        1.38642417634725     
 -0.250337850636374      -0.104976108254979      -0.628445009881910     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.3569705481787       -9.28091069804364       -4.35951989050335     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5179075634803        9.79677149344273       -14.2559546399964     
**************************************************
     Configuration num.   1095
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.295163849297027E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25723538043074       0.134986845822367       0.149807237243500     
  5.281476222579200E-002   8.20405023834016       6.936106642621975E-002
 -3.646494705630957E-002 -4.168635735019881E-002   7.75786302161146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.404611645060901        5.62385790212763        1.49068495026228     
   4.16733964833357        5.22774948134489        1.43474337492350     
  0.750255339795894        1.34585525234204        1.30824083183747     
  0.292534314421482        5.16137663045106        5.25809308242238     
   4.79837441307630        1.27785211631090        1.49071844279703     
   4.37263838319990        4.82625491870518        5.23724919989923     
   8.04694034877361        1.07214521097075        5.43549238839988     
   4.07133607573281       0.824225598740335        5.28732337942023     
   2.45771350433730        7.17366261495700        3.37362265192959     
   6.41096031089568        7.32634083020986        3.48888334055779     
   2.27743914572022        3.09209824433727        3.29181495587862     
   6.65053490236419        3.34900437833309        3.38295014300244     
   2.36994462193668        7.14476337337026        7.14103081818736     
   6.42483485981901        7.21881187121111        7.38233767750089     
   2.50361964938709        3.03453123903505        7.15181663461255     
   6.55482037959190        3.43348161040103        7.26412805095928     
   2.62228545955815        6.78653494166549        1.45370222330532     
   2.05010604467097        5.01128196535509        3.56366622775822     
  0.618612349510747        7.61832984254434        3.02392829814694     
   6.24538581770855        7.83101022443274        1.52269345959312     
   7.02162867753227        5.51803091446456        3.29667945636833     
   4.35214511606077        6.65810434632569        3.94433568219503     
   2.00034342257662        3.66373821570451        1.36565061943329     
   2.76659119769213        1.26346609116353        2.95336202670547     
  0.197393497924107        2.78291802563169        3.51030882434603     
   6.82805196101200        2.72551074643988        1.51334432431297     
   5.80930120249381       0.841532338692978        3.79054565015646     
   4.76290321224261        3.47745098908902        3.03873764245459     
   1.99438911393628        7.70026397047597        5.25692443907325     
   2.11225703193473        4.98310586177294        6.68084494709094     
  0.483707721163182        7.39678859964523        7.44920750293698     
   7.05495207345706        7.12415688148528        5.52626701429233     
   6.89741891067300        5.46508006488343        7.80866206024250     
   4.39943645371743        6.74388250808743        7.04851305487892     
   2.63831347369148        2.78855223754632        5.23189605016048     
   2.76110125853616        1.23836886934288        7.66658308293551     
  0.202856548366031        2.92933171078654        7.07859409117546     
   6.55302964196903        3.74741980969881        5.37445212838520     
   6.10627292059123        1.05286502022433        6.68277417538467     
   4.58941978628163        3.46969271612117        7.54635242767649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.457687281742     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.114625042559827      -0.717078954712565      -0.507451492646564     
   1.62816971155141      -0.916364500099931      -0.301954251357682     
  -1.03181213727113      -0.217699629782126       0.183132601113225     
 -0.182554863193902      -0.539783346476808       0.172876920680692     
 -0.851620535448069        2.19374315288422      -0.376916044677825     
 -0.705537558497715       0.117938963411244       0.625174582106693     
  0.755840230334322       0.289931003788650      -0.250964201922300     
  0.280783025887533      -0.138059541872984       0.312038998852045     
 -0.720256698323407       0.667275814875646       0.981502966593058     
  0.383840258804785       -1.14882097268537       0.545259899592213     
  0.291493716857712       0.760589470242140       0.433607027894542     
 -0.288482658131351      -7.800482748326060E-002 -0.870777664011624     
  0.339634456177266      -0.421076227599185       0.511586094906808     
  9.923829745251028E-002   1.40906413884149      -0.652481521424566     
  -1.54442619828137        2.10881537822420       0.402060950952016     
  0.651256753634878       -1.39682450668240        2.09921625478915     
 -0.274860977965946       0.921618799146815      -0.457639689497541     
  0.261333754966630      -9.397337293573402E-002  0.368175832363737     
 -0.503360538085960       0.103649894491566      -0.329340713639980     
  0.855600749953136       -1.89917803203152       0.144849615769035     
 -0.277692245073672      -0.151136207614275      -0.346104408021790     
 -0.540635467873215        1.12327960895543       -1.31091897947270     
  0.974530204468747      -0.883204527703030      -5.397565573398479E-002
  0.119103649602026      -7.138755124535455E-005 -0.275608243927932     
  0.511127661343651      -0.683303525037476       0.183885191278442     
 -1.307010999057784E-002  9.805080352645711E-002 -0.132307168282878     
  0.628949393757401        1.02802010551586      -0.193423177072833     
 -0.712393539469673       0.539497748057372       0.608740298587758     
  0.688518021725108      -0.206818461796724       0.151544285760730     
   1.10638520631611       8.573122117896989E-002  0.803580345748382     
  0.176120832955032       0.726626158708674       0.542744136981840     
 -0.424393192340074      -0.410535050455817      -0.968634335042290     
 -0.492711555070776      -0.648467378556767      -0.259849142910471     
 -0.907962279436424       0.383834515363224      -0.317877864093922     
  0.778645210225932      -0.286867781866334      -0.271793135973875     
 -5.916650860229364E-002 -0.659216567959398      -0.511105372231303     
 -4.621518264697625E-002 -0.777804024408399      -0.867776809920710     
 -0.661071517004178      -6.984084095591311E-002 -0.582924428770435     
 -0.385198090893830      -0.545830515975469        1.19448798381540     
 -3.918288737457265E-003  0.345108337491296      -0.432146498077598     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0077280158216       -12.1811258401774       -8.07222147507257     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.1532000621027        8.38792440028876       -13.5281142453675     
**************************************************
     Configuration num.   1096
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.295163849297027E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21443670416341       0.523288812191236       0.201649846971406     
  5.235772650323904E-002   8.12181646471686       5.315733386746727E-002
 -3.670749922346242E-002 -4.196364052569187E-002   7.80946563288882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.365726539726759        5.54281235269887        1.43267561404750     
   4.43847907115737        5.46752822309042        1.45978399774380     
  0.603855217788867        1.15410715412466        1.26822040021780     
  0.151756372244402        5.12979284731920        5.35474534654264     
   4.59945279671807        1.67484107858772        1.46285657198998     
   4.25493625886498        5.09065858983895        5.51936877548160     
   8.06882091877127        1.34006008517024        5.32019043221357     
   4.02047404873690        1.03971354947988        5.51787706365008     
   2.33051475306531        7.37273454556330        3.42477660961008     
   6.34376703458972        7.56052670894757        3.48191372820760     
   2.28696811047383        3.22907240152386        3.37811235125910     
   6.56590231814917        3.41627945386902        3.45177441898569     
   2.36580841969054        7.25801998222730        7.37867632455515     
   6.25155254802190        7.35851561394585        7.61481164369692     
   2.15492754077233        3.22523889374238        7.23440202638290     
   6.52327224832523        3.42865190498773        7.36676861057886     
   2.43553206578807        6.98305548062517        1.55350111813853     
   1.97461996278481        5.05953954421912        3.62276791876333     
  0.360248021788374        7.44449076599757        3.21431125446067     
   5.91051726724549        7.67019135689441        1.51242985939818     
   6.96891024924301        5.50725856699751        3.22268608920684     
   4.14666592253417        7.22118429377015        3.85736297640292     
   2.21206113878061        3.47332242736332        1.44722467997144     
   2.65647654419270        1.32925554775995        3.23777716132405     
  0.122662395250095        2.61089338383868        3.59521263534193     
   6.95746421605132        3.15337751526535        1.39946805790158     
   5.96444121612962        1.35573069362875        3.67044419500059     
   4.57340696290050        3.66833907323860        3.09429703097734     
   1.97113878703802        7.54576335901876        5.40729860011987     
   1.95260225787392        5.15368534697226        7.14241199051672     
  0.116341440151932        7.46355227062831        7.73243204675739     
   6.64737717323945        7.46065749355696        5.55579368459989     
   7.00708254038448        5.53150179024258        7.66582088450790     
   4.31872222733995        6.83852848011577        7.10140160048488     
   2.68708245767836        3.22759066323626        5.39426405041655     
   2.62301911989399        1.29265949533700        7.54416002999220     
  9.918465997089873E-002   2.56881009162877        7.12042749324952     
   6.46754593487805        3.69432102646907        5.45611968305505     
   5.71332045050572        1.32005662632226        7.22749640272886     
   4.62136592055031        3.76123289531319        7.78226518990756     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.427730807089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.09132120039916       -1.29325466933147       0.388886748953330     
 -0.418760327563646      -0.170036529938375        1.45262723261527     
 -4.259866677249777E-002   1.25969936844067       0.850067808823414     
 -6.061327029864318E-002 -0.285067560279973      -0.683171454717072     
 -0.550477139388167       0.719595047511698       0.650862897788782     
 -0.159740757432588      -7.341154756020288E-002  -1.18339111371296     
 -0.118677850803386       8.872168148560364E-002  0.997869300937748     
  0.538422436833751      -0.259210149562024       -1.16846576332917     
 -0.401938422075903      -0.426119365168575        1.18258061843058     
 -0.175769812127127      -0.658426247510084       0.658753997058440     
  0.194593979258194      -0.224672168316861       0.108459014596084     
  -1.50139234413412       0.867595732965415      -0.716197578214008     
  -1.17979685180521      -0.297603557131684      -0.345359287421683     
   1.47407590894476        1.75931745732432       -3.92517561494701     
  0.192846707020446      -2.947065473637955E-002   1.58426054467169     
 -0.565902897366039       5.321646721120836E-002   1.00583713509518     
  0.586486145230413       0.109029662975955      -0.921351295809589     
 -0.328121507499041       0.617373314022778       0.417131692559151     
 -0.227041057021170       0.368024212318343      -0.390733611225397     
 -0.425693082570434      -0.450058693155979        2.23298928057765     
  -1.02585333422279        1.17431904582808       0.652360937552811     
   1.05264010489493       -1.00185863276777       0.235752548148007     
 -0.534485109004273      -9.465209552870657E-002 -0.521053092657207     
 -3.459898168547362E-002  0.460455622716829      -0.315668821475785     
   1.48057926892540      -0.477782424040959      -0.197825696289857     
  -1.22049816114830      -0.500105566751459        2.03785241496526     
  0.399053452065615      -0.206981622975507       9.035134510590538E-002
  0.672838158161167       0.416973995831789       0.264919368255018     
 -6.548730800098403E-002  0.211509150778759       0.340944239056593     
 -0.100151044059437      -0.122059745425370      -0.560973960266528     
  0.520422884310907      -0.247168979209419      -0.516053064605468     
  0.355185138828535      -0.700287110214053       5.185743232129505E-002
 -0.941680808560683       0.582200497992245      -0.143681439724410     
 -0.185737931211049       0.165456419050264       0.176246138256766     
  0.380293153021281      -0.759650742189536      -0.261740761380914     
  0.104316983128562      -8.361505696739782E-002 -5.497782425228302E-002
   2.21641656435410      -0.519253404270877       -1.76331551839298     
  -1.12259441505459       0.637961152575989      -0.172012728033931     
  0.329206450572277      -0.737018057422162      -0.392539812113754     
 -0.178501029402081       0.124199194491522       -1.15438795157010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3036053977040       -21.8355610386558       -3.16113153632787     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9743664808579       0.922576998638461       -20.5719795234167     
**************************************************
     Configuration num.   1097
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.295163849297027E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20551536398888       0.545047430029478       0.192184953063266     
  5.232965442773324E-002   8.11388974597287       4.816974629709927E-002
 -3.669439791859450E-002 -4.194866324682163E-002   7.80667834983560     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.359115291436375        5.52687914492534        1.42812849787104     
   4.45550202345847        5.48761827211502        1.45701914676937     
  0.591720569751984        1.15289013824984        1.28095274643013     
  0.143563327013975        5.11977626394541        5.34511998968322     
   4.57793824535950        1.69035457878927        1.46972618174084     
   4.24618810157142        5.11608935273571        5.50869390257673     
   8.06507477333474        1.35996795972363        5.29788842076529     
   4.02374862421069        1.04142605188654        5.50787677125982     
   2.32516765567346        7.36475237730508        3.41761617330483     
   6.32714886345057        7.58210335196043        3.45634698767200     
   2.26386855408439        3.24131083772992        3.39622756669577     
   6.57234773285780        3.42028685108712        3.45142491529438     
   2.35164806242041        7.28744587033800        7.35280482172900     
   6.26637151134338        7.36811081095748        7.59038461473962     
   2.14192221475675        3.23686010107847        7.24654937684698     
   6.50569222689888        3.42340691700171        7.35522834915595     
   2.41475397632152        6.99784694503123        1.53221558308877     
   1.93429877339489        5.03832544871165        3.59893808704424     
  0.367963782277371        7.46958239188559        3.20153956879295     
   5.83103947731741        7.70368756442778        1.51402462120312     
   6.94839968279170        5.53234697471425        3.21734327411856     
   4.11281983360288        7.17273685021625        3.90334614450370     
   2.18228281463020        3.49825771389071        1.45793186939515     
   2.66309805768219        1.33720132017724        3.28811444014865     
  0.123618966075253        2.59754295412732        3.63530333654070     
   6.98513536615742        3.14526428649287        1.36670545156861     
   5.91919891137316        1.36093269786158        3.62950843162682     
   4.57044313770979        3.64435592343776        3.08603652660488     
   1.92674283989353        7.58146037800455        5.41856256098475     
   1.92284642643742        5.12113317996972        7.07691190940804     
  0.103688258482238        7.43675528237708        7.71831581950873     
   6.63586192585837        7.49026234578968        5.51339333581647     
   7.05712880258109        5.52265307866576        7.68128866145668     
   4.30154599866294        6.84303037931757        7.13355506393020     
   2.66571762900512        3.23510444731839        5.35598600110021     
   2.61249266669745        1.29781341185344        7.55876266977076     
  6.903631988812849E-002   2.59464666631962        7.12305390811314     
   6.44813348582267        3.67498062871781        5.42804804792687     
   5.72037366970429        1.30896327909514        7.19620371842568     
   4.61365798186690        3.77766333772838        7.75545888443286     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.248056493168     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.38924503670786       -1.27299071561423       0.498406041710096     
 -0.520776923484826      -0.312619707286626        1.40998624122816     
  0.115692157296401        1.11276455153123       0.645581009747138     
 -6.139199069612604E-002 -0.413563985115268      -0.625644791420387     
 -0.597095672846453       0.812881374504092       0.515605848821207     
 -0.236758912691408      -0.353918782088336       -1.10873123459839     
 -0.206006724930262       0.121435029696588        1.30185246548259     
  0.428313986366619       6.855000377044377E-003  -1.16179843061025     
 -0.614644284923287      -0.256104446209676        1.17369823059964     
 -0.138744814219487      -0.788565314209639       0.669943430761768     
  0.400179067656798      -0.711754137046984      -0.100527362566242     
  -1.93211871805633       0.899973107627693      -0.884228421037888     
  -1.25369234789785      -0.585491091066056       3.710878025981851E-002
   1.16168501969561        1.84640027158997       -3.09974102780866     
  0.271631363214731      -0.316590374660287        1.01873383289530     
 -0.783660146925491       0.161736763716746       0.671730971137300     
  0.727916068530236       1.263259458831944E-002 -0.877570814986002     
 -0.376943545413556        1.29911577966007       0.533447794393219     
 -0.291702327254554       0.264732885334514      -0.443838161019456     
 -1.405838156778100E-002 -0.743330092538579        1.68290636685625     
  -1.04970992866448        1.19340902031215       0.531890160427500     
   1.14610952787447      -0.956191375039453       0.121309726755463     
 -0.486101217738691      -0.205830503990979      -0.658321287019555     
 -3.630873151427656E-002  0.257091979613311      -0.536944548359815     
   1.61081622687157      -0.306121308255185      -0.507825068560612     
  -1.59796782144214      -0.376411163428175        2.57935906044552     
  0.500729005942679      -0.267735332435124       0.203456331666677     
  0.718924840217251       0.690921023680306       0.131554092351501     
  0.209951081608807      -3.636600435066282E-002  0.210352484608556     
  1.066486122645172E-002  0.384914134565081      -0.277904916806185     
  0.610218806189612      -5.076273328634397E-002 -0.428606548415928     
  0.262526174668702      -0.878862333791076       7.383158710070092E-002
  -1.51041320240985       0.832270621299687      -0.455086375720798     
 -0.208607457446291       6.527772667028026E-002 -0.171773400838088     
  0.442965180350254      -0.777023437096030       0.444054296845108     
  7.429994107954351E-002  8.865647258484749E-002 -0.104734846186156     
   2.98371148239108      -0.753287342201564       -1.99737063872089     
  -1.21914105444628       0.759752629734798       0.118386594055731     
  0.311426039784414      -0.571616215609743      -0.171366767439297     
 -0.254002343368417       0.149486754959083      -0.950573601027889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6279023168191       -14.6776402434149      -0.749422429722996     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.8961204361274        2.57112156600822       -18.6253678235778     
**************************************************
     Configuration num.   1098
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.444575353095785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19606944609422       0.564599156263856       0.183347213971178     
  5.231431557197339E-002   8.10769648542106       4.285948617051320E-002
 -3.667883562296735E-002 -4.193087258793011E-002   7.80336749464137     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.354427695334486        5.50968295971778        1.42420217238720     
   4.47160034142013        5.50634948501510        1.45616343314869     
  0.581506752777263        1.15318766041800        1.29491643774099     
  0.135365391644724        5.10958396330103        5.33373042569776     
   4.55508506772001        1.70515930531682        1.47815820163089     
   4.23721610787364        5.13961196634523        5.49543955825973     
   8.05999703096836        1.37843119036180        5.27910199317051     
   4.02692750635736        1.04373759240694        5.49599272048112     
   2.31484013911746        7.35655851670307        3.41733297888556     
   6.30723608801648        7.60042128065121        3.43287229594634     
   2.24239791624951        3.25088980318685        3.41368194867256     
   6.56896302421624        3.42843672759771        3.44628041652565     
   2.33243397738385        7.31598302825353        7.32817925216125     
   6.28517295882621        7.38473547628378        7.55357816109474     
   2.12826620800964        3.24573149370163        7.26391547741239     
   6.48724274043960        3.41816928290006        7.34918763331992     
   2.40430709686192        7.01871093079015        1.49461525546996     
   1.88955532927471        5.03944867124415        3.58055136985716     
  0.369039435987318        7.49923807876947        3.18130258462505     
   5.74997965045804        7.72540360345845        1.53940625389992     
   6.91246750191126        5.57368681576243        3.21901039982298     
   4.09985449737418        7.11200060491833        3.95088104631462     
   2.14004759823303        3.51955871058037        1.45713672512308     
   2.66753243691770        1.34623028295114        3.33051464029687     
  0.145723906160922        2.58007839824731        3.66931886063393     
   6.98965293716843        3.13277288035865        1.37580806982815     
   5.88012691048962        1.36906178727200        3.59058335375151     
   4.57625532329632        3.63086882132114        3.07852552011048     
   1.88923186826658        7.61306027606305        5.43205138538893     
   1.89216755333674        5.09876409351445        7.01116768064051     
  9.989815973933594E-002   7.41061605123239        7.70110555359306     
   6.62961991259777        7.50486342725494        5.46895188169145     
   7.08500781056030        5.52103728147682        7.69080899088437     
   4.28682215259355        6.84802344566822        7.16261300924545     
   2.65339854575695        3.22759541878982        5.32071144377467     
   2.60393997414920        1.30066756471779        7.57400332000043     
  8.507045896546671E-002   2.60874895735155        7.09855148216486     
   6.41301171649452        3.66730995912855        5.40040032022655     
   5.73356045139288        1.28856111359234        7.16113070298384     
   4.60097266877009        3.79898906884626        7.71767132347580     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.496378864751     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.54213134254267       -1.15668960006366       0.625241156421911     
 -0.543219590175900      -0.278207195210014        1.31688719277022     
  0.284826565587999       0.950982839388068       0.470354066915101     
 -0.139096752965799      -0.548369580906365      -0.580949878225810     
 -0.579928079053126       0.762809476832263       0.412285233932434     
 -0.251538122554551      -0.614688758749149      -0.971445570345643     
 -0.371126520776822       0.184153930844995        1.52145311893428     
  0.349701998012282       0.205167637845016       -1.13942440735907     
 -0.479541823244834      -0.212240525114670       0.987419261629706     
 -0.114054680945542      -0.878673159134559       0.736247084007812     
  0.482699957500011      -0.920779131122265      -0.353385720033434     
  -1.78031243414241       0.836202523110268      -0.861634170482265     
  -1.18126000940462      -0.865502506341511       0.393494676925339     
  0.745584502959688        1.78111192910554       -2.05872201784754     
  0.373450044425222      -0.533152739828259       0.393002026649102     
 -0.283675803061374       0.185008345711377       0.412920969623399     
  0.743341086926104      -7.310840603457898E-002 -0.545763500347225     
 -0.316182223697741        1.57816147405061       0.568007816743411     
 -0.150918577767829       0.148600332494831      -0.450381184160185     
  0.417756173223412      -0.931675305399488       0.892449073282881     
 -0.938289295665898        1.12585249008107       0.329814958149255     
  0.715650529610407      -0.697870185059125      -9.801533724470327E-002
 -0.369950163310145      -0.281461927937891      -0.559353880718196     
  1.344895634557355E-002 -8.658102790548418E-003 -0.761039183430694     
   1.19729850177366       1.577393849670014E-002 -0.809078671205070     
  -1.75603540268903      -0.170891416989696        2.21423696383992     
  0.529781759314317      -0.397327602261147       0.396136617981874     
  0.599702288920281       0.892002230684000      -3.441406660890121E-004
  0.507657266438949      -0.253081375452781       7.449970877812012E-002
  0.135090106230568       0.699736535122591       1.689123856398730E-002
  0.724617244236210       0.157365558406389      -0.336822093857264     
  0.210573768965441      -0.910256645573029      -2.575192778832319E-002
  -1.93979675238530       0.983859632888615      -0.684718692314769     
 -0.350443351340007       3.872391721368879E-002 -0.510845942773715     
  0.528570100406470      -0.691201392273020        1.02948245020417     
  9.813053908272980E-002  0.241982041823788      -0.139188351788590     
   2.37463592719403      -0.776613258222332       -1.78005763720547     
  -1.16533575077963       0.775409240941004       0.473242278665579     
  0.335386681716544      -0.419301626348364       9.613434861246346E-002
 -0.210695204901775       4.236750601898453E-002 -0.695272441174436     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.61240196978044       -9.71487847414618      -0.564176854747620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.7356942246649        4.45219013031404       -16.3506209594075     
**************************************************
     Configuration num.   1099
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.444575353095785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05158795261702       5.972331768666102E-002  0.179156075193162     
  4.975727907117135E-002   7.85699432059223       0.242880865614772     
 -3.805288155650063E-002 -4.350166795281599E-002   8.09569371476713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.064233439278622E-002   4.93080070234400        1.60968036308988     
   4.12735499738552        5.36804773191498        1.73012205376609     
  0.339542522937448        1.47319420695265        1.63011851956315     
   8.01487916378043        4.89437815710922        6.01565192317554     
   4.10424843685999        1.21086512129711        1.84786678701785     
   4.17764809272021        5.01408178204209        6.06565664004292     
   7.99123739377312        1.22512518888618        5.94691963866798     
   4.14152863179220       0.914837094492062        5.76520393166812     
   2.01808567401222        7.09049607751742        4.02708653759125     
   6.10479006167817        6.94346300915289        3.77678647695320     
   2.10476689799201        3.20471859362942        3.75521780997830     
   6.01224345837381        3.14889134158609        3.71784516841324     
   1.96870992572858        6.99068321704249        7.87482039781765     
   6.09287485044580        6.90557666311832        8.05766097316766     
   2.19332318347294        3.12036998748541        7.89583790761550     
   5.96876225732556        2.98977689749018        7.91363126680101     
   2.59493729732811        6.71125299940004        1.61872815488925     
   2.01844281404640        5.24146706829341        4.38648956008523     
  0.172732652086832        7.35670989654298        3.52528158175372     
   5.66403266891919        7.13382671383550        1.74062844606900     
   6.37141084262726        4.98652638967660        3.86712065722469     
   4.10247347824600        6.90603813694555        3.98855057688898     
   1.66365183185703        3.51229019198982        1.76859136904463     
   2.22211234898655        1.19063654298401        3.47340607775150     
  9.220105339682926E-002   2.96242321192392        3.91286290485774     
   6.40876962816440        2.85674291536183        1.78493296506686     
   5.75098689892563        1.14717019850852        3.97118629278950     
   3.92930632426822        3.53534415270017        3.40979710203804     
   1.85295440796059        7.61507400846168        6.05467657617082     
   2.07737637181055        5.09323617859551        7.55511676488755     
  7.789248412798815E-002   7.28910625747682        8.28136058119170     
   6.41706107310246        6.73902210128466        6.12433857861356     
   6.29222674535154        4.99518926429740        8.25843750318679     
   3.98453474458517        6.91054813206192        7.41190094425146     
   2.46354654877580        2.77290634437746        6.01447519310017     
   2.36212682975691        1.29925598907909       0.168564757202569     
  0.295732260959423        2.82145062834592        7.48651291041379     
   5.75423477789959        3.32839378117616        6.03140877912230     
   5.99955643012167        1.02264879064738        7.62146293870524     
   4.14795664715489        3.53446690467192       0.244175922401787     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.415820108217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08099196952183        2.40927458232933       0.697887690953075     
  0.927594934393045       -2.42497791587769        1.28343768600613     
 -0.526229343768455       -2.72411836470679       0.480101193432230     
  0.272330542514165       0.530010616025125      -0.717852982395058     
  0.170924559020203      -0.237932212885273       0.211726579371595     
  -1.34825139711622       0.111182250060195       -1.52626763940076     
  3.884431819785698E-002 -0.968286582732713      -0.548418417648288     
 -0.645026452837238       0.451746882995419      -0.231196258190547     
  0.900877866260927       0.219352541880369      -0.820647952113533     
  0.973375733224690        1.20540723295153        1.36904343976512     
 -0.155177226490339       0.485044828089850        1.27615101509332     
 -0.245259796219479      -0.968312868539087        1.23902624073301     
   1.20911149043336        1.61122888889705       0.436494594666666     
  0.897355568868432        1.55216344658753       -1.45070732796342     
  0.337193535154747       0.386429096068317       -1.31225677438116     
  0.939086086422930       3.048361416137630E-002  0.836291915962821     
  -2.78713565382005        1.93327137454222       0.300014506437563     
  -1.18564233827745      -0.945909197966702       0.269807736388405     
 -0.520569517555273      -0.441548369555453      -0.111299426175448     
  0.157542001689760       0.540137254571125       0.740622818610801     
  0.327809191730874        1.25623015896060      -0.688772981243729     
 -0.743569095901773       0.135782218294852       0.890574381216858     
  0.974289632292593      -0.628157742454310       -1.13643075645490     
  0.604138308539783      -1.820822980757574E-002 -0.646847100802146     
  0.423143628416417      -7.894329492770814E-002  0.763280653964930     
  0.294052391315026      -5.602442557911039E-003  -1.00665810791142     
  0.107118726759142       0.286068500521698      -0.118230813651879     
  0.836038659363949      -0.932059015068308       0.216724277656194     
 -0.615774642527710      -0.137270499812998       8.189058269807082E-003
  -1.22287630734070       -1.46891949411040      -0.316451270197209     
  0.696493274584417      -0.621240606435039       1.719632091852865E-003
  0.310988075003352      -0.234354240102385       0.102148359690063     
  0.539372873043341      -0.260120552904469      -0.422279493492787     
  0.450895319632968      -0.218464547822166       0.645533082970730     
  0.605967307845133       0.363228129429255      -0.110303452757226     
  0.302867862188042      -0.309558810058978       0.646800013552475     
  -1.04297307156784       0.783331801540466       0.256825676093941     
  0.919242531413513      -0.560054626608799      -0.251112489707805     
 -0.659477636935878       0.989927744726023      -0.586485523524172     
  -1.41590293522738       -1.13361689329342      -0.664208570625647     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.99877303212382        33.2215172915957       -13.3286518993402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.9312833178703       -10.1910110334893       -10.9491064458690     
**************************************************
     Configuration num.   1100
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.444575353095785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05174088866585       4.846112717884794E-002  0.172252861259533     
  4.977267426029253E-002   7.85876099147970       0.242033746579085     
 -3.814243204996082E-002 -4.360404116799837E-002   8.11474544849821     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.387137698581705E-002   4.92019102860223        1.61516385871306     
   4.11832831413840        5.36918241566600        1.72728454153300     
  0.338761328729610        1.47162359023875        1.63491034487525     
   8.01592891836368        4.87195033563097        6.02111148584633     
   4.10315492684018        1.21273197876335        1.84640745657345     
   4.17948218256810        5.00832932891276        6.05814172279167     
   7.98590446724967        1.21703437153565        5.95963772770245     
   4.14067836590016       0.913401509351832        5.77580937747918     
   1.99904935253872        7.09698817176932        4.04422823661426     
   6.13791742252389        6.90689549374054        3.78442010630193     
   2.10188496788428        3.24146613669414        3.76232442488526     
   6.01508074076015        3.15182650069044        3.71700795702393     
   1.94598561854748        6.98684567265494        7.89506028958091     
   6.11338349000443        6.89691634226128        8.07103790942198     
   2.18793092927625        3.11134858310291        7.89334205565589     
   5.97798357274269        2.98511382857684        7.91717274709988     
   2.57963875206039        6.69440601058914        1.66990874466530     
   2.01073000071008        5.21952579312730        4.38904560875681     
  0.189840066216784        7.34346262058147        3.58952729339085     
   5.67559178285888        7.10089544152365        1.74295586965139     
   6.32962797149914        4.98528969546616        3.89109480659365     
   4.12436225723184        6.93271936933252        4.01496518038864     
   1.65709171944744        3.53363515252560        1.75331103332449     
   2.21248545266844        1.15738390062948        3.48918825800733     
  7.437007924624024E-002   2.96753497652340        3.92418334077741     
   6.36468360209330        2.84138601258901        1.77168270324398     
   5.77134296113690        1.13215321487253        3.94737816206849     
   3.94226082790577        3.53911407068301        3.43485176258560     
   1.85308758540944        7.60885029550504        6.07697538026617     
   2.10769688034138        5.10320264267425        7.58585124932964     
  9.232497207601749E-002   7.35215850282051        8.30245425879013     
   6.39974931604359        6.73285888093340        6.11288122868275     
   6.35847329686759        4.98153166541301        8.28204542566738     
   3.98368129535587        6.93623149690766        7.43797748358636     
   2.45529285794369        2.75868375998075        6.03302222995972     
   2.37568096669212        1.31244982398204       0.179781860134700     
  0.236371208115308        2.82016780082246        7.50704909413381     
   5.77929539456513        3.34819052844838        6.07907942364256     
   6.03080037403954        1.03649559966143        7.60522563282607     
   4.16836949840757        3.46731875562342       0.269499007977760     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.251157848841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.17738830233657        2.56691848547800       0.749846140238075     
  0.962941106360902       -2.52732912685017        1.10604821862086     
 -0.584267715988996       -2.58386073320803       0.492920754594366     
  0.178043900106305       0.610327278906781      -0.687565733982045     
  0.294931744950886      -0.303522831320157       0.352637911461404     
  -1.36112936224506       0.501957826888133       -1.39670037658307     
  7.441519875512795E-002  -1.07001244631973      -0.646179331446913     
 -0.544427224613566       0.227462384497840      -0.389137291684111     
   1.44440549480610      -9.095320284575564E-002 -0.735020600555586     
  0.504996173715430        1.77400584192720        1.42469050078569     
 -0.137466536559195       3.411344968542391E-003   1.15257257281194     
 -0.324074685890405       -1.33074676187480        1.08279166760719     
   1.63337516850058        1.79061811465497       0.585985605140753     
  0.681560789297758        1.56540600758109       -1.47593757852471     
  0.346728035312954       0.506008850158462      -0.948170352690992     
   1.01890571363621       5.060027951122614E-002   1.33085757939237     
  -2.90430747405339        2.02339488003314      -1.954447735040041E-002
  -1.10460020862035      -0.695205316454009       0.348970885160981     
  -1.02294391698666      -0.389942480746878      -0.358572297422318     
  0.276675777735330       0.658471818385289       0.596232629949164     
  0.545518205737799        1.20260875911512      -0.619061167847631     
 -0.791462801279656      -9.601457851447680E-002  0.870615057603428     
   1.17796802585283      -0.997653517132697      -0.938883390910871     
  0.569516315986627       0.623450846155863      -0.721906238317138     
  0.430487953524403       5.258467153743016E-002  0.648739066171781     
  0.573907761332417      -9.550456622250933E-002  -1.12593203908796     
  0.121152953766642       0.305733707034574       6.747442912699089E-002
  0.733451877322593      -0.900366774108520       0.230446732661346     
 -0.648991258754820      -0.138761084567757      -5.118656126107091E-004
  -1.20279997130897       -1.90948609269819      -0.437748653073516     
  0.530439092023715      -0.687991753379855       3.821866778518217E-002
  0.401015193737937      -0.338712874538398       0.426999378212619     
  0.260134885532930      -0.119931971182540      -0.581794662140107     
  0.453826172586477      -0.474004531484526       0.589164597919708     
  0.523481961862634       0.432962441659741      -0.179291343755952     
  6.646402751336894E-002 -0.385478405382193       0.662445933306513     
 -0.555395850561625       0.838194951493474       0.277597761177348     
  0.753217096297105      -0.527807389070224      -0.498268356511843     
 -0.784974819902716       0.679717963704612      -0.512296248830062     
  -1.40502104181195      -0.749267566304785      -0.762949649314486     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.86024094145284        32.6506582752113       -20.4307867560279     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.1341405448183       -9.00928922349451       -8.15584601225280     
**************************************************
     Configuration num.   1101
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.444575353095785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92160245096453      -8.997169992989673E-002  8.522798613043869E-002
  5.090779140375078E-002   7.96371451549663       0.144441680396996     
 -3.872673352448386E-002 -4.427200868298652E-002   8.23905471448327     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.760956430236649E-002   5.12016205512697        1.76043597281023     
   3.99227375127505        5.21612254340918        1.75039888563117     
  0.343725295028160        1.01805102732044        1.75798925228019     
   7.91739373408112        4.78328738791303        5.98216553809356     
   4.12558539724592        1.32685578943779        1.77382083625746     
   3.93966882478421        4.97588908670779        5.64316915091848     
   7.86062160577548        1.02884998409976        5.92723539589444     
   3.82785560636997       0.914486736340154        5.89400539553051     
   2.10746958785962        7.12162398411920        4.00074051348640     
   6.01273631646741        7.17329808123785        3.94307582460898     
   2.14874814964514        3.02686478346909        3.83081822695147     
   6.10399363564269        3.10319123688519        3.88155415076309     
   2.09838471674442        7.10547502784401        8.01752019393069     
   5.95920319871594        7.06567674774170        8.08237363308156     
   2.16138032223040        3.22477769660446        7.93114544922895     
   6.10273563147203        3.07450078150230        7.95061834493121     
   2.28450448421543        6.68808614233885        1.82822570332644     
   2.06436588629172        4.96008545590405        4.15476463311356     
  5.015079235666291E-002   7.62267076761680        3.61640829128029     
   5.52836290122817        7.63712859507815        2.19154324640085     
   6.16012426796733        5.16189109821020        3.45871460077493     
   4.03633806164517        7.02351815953209        4.23749509045731     
   1.74978361016977        3.55557553825961        1.52350364930343     
   2.39667434645381        1.00093885857269        3.31480113253902     
  0.230509257599000        2.88366300634292        4.20769216708134     
   6.45631061631330        2.72720783169371        1.91019360792966     
   5.71741517934733        1.30864130411918        4.50711187376841     
   4.05978066269691        3.29655575879955        3.53918552687980     
   1.95790723066239        7.65311666889211        5.88795851416422     
   1.69382577655884        5.04184075937358        7.39919591170792     
  0.285121773962959        7.53714709006942        8.20260127868907     
   6.46986541988470        6.64913997844741        5.79984426568166     
   6.43875199592862        5.04545667628447        8.32929123286849     
   4.11751538736666        6.66664723420641        7.78251901171762     
   2.39584110754327        2.82022892226265        5.96204470863777     
   2.64767262492024        1.23937886529844        8.27292138402097     
   7.86317555462424        2.81663422398177        7.56496167413657     
   5.88841847905095        3.44156191777818        5.75440462186909     
   5.83782368343207        1.07062796252686        7.49919983503215     
   4.14906890364182        3.54626376254900        8.34507242734077     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.860097528326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.360708737878344      -0.134544150279952      -1.941637241086237E-002
  0.972709957159618      -0.384151887187919       0.489039201543810     
 -0.312956832760078        1.80883198434192      -0.892816727516999     
 -2.703303833132510E-002  0.411263889792469      -0.561302630955225     
  0.572880571067673        1.58897834529878       2.023005697420597E-002
  0.652793512107023      -0.308604915297316        1.05220780576664     
 -0.890198858922143      -0.395461210779672       0.203155587270044     
   1.57907410215156        1.06054310362540       0.598224279614082     
 -7.638185193051403E-002 -0.332693878726779       -1.70473341565797     
  0.211922050599857      -0.152276676966495        1.30205635637062     
 -0.350389909893725      -0.111635346948723      -4.379729381497862E-002
 -0.451277863958990      -0.349994016330274      -0.513872294432698     
   1.03858205001346      -0.490355211762441      -0.335177535625296     
   1.56312210755750       1.812400050389415E-002 -0.671761793373339     
 -0.317334792007793       -1.08958798106281       -1.04960854195605     
  -2.01302094829964      -0.126700708784605       0.550991820835425     
 -0.946537932644446       0.420546207912340      -0.619423047935901     
 -0.661863474645229        2.12062714978997       0.210909822457977     
  0.708539610688424       -1.05437141391535       0.214925685432802     
   1.76643694378591       -1.56066500432345       -1.28637497417867     
  0.264304297966536      -0.979106862353347      -0.231808023786051     
 -0.188289124714525      -0.992617995236035       0.784112660292745     
  0.175839111898206      -0.370760363923118       0.705336505057455     
 -0.958805146738991       0.892202854800224       0.336974241984834     
 -0.268970210819522       0.275422224266557      -0.681505063030493     
  0.212636672840503      -0.156269265443465       0.524261396706906     
  0.710226631380690       -1.07174591971394       -1.15637310214204     
 -0.117042121533112       0.189250409189426      -0.266704664987094     
 -0.797970348594262      -0.835971272345789        1.43270146610765     
   1.05097432139120       0.439904663901823       0.793109078290419     
  -1.66301092748491      -4.484117493425879E-002  0.507407971370976     
 -0.565858507029231       0.610781564354231      -2.200974450134190E-002
 -6.851175101883673E-002  0.781002530695533       8.428182011801144E-002
  -1.28038125227829       0.112737644937496      -0.278609414304918     
  0.424410532041323       5.850863691099157E-003  0.460093971792204     
  -1.33944809170320      -2.404507062937217E-002 -0.506836125989973     
   1.68127158765319      -0.220523011495574       4.653481556903147E-002
 -0.592788741276004        1.19448209611719       0.479185828105789     
 -0.568385351079486      -0.311962439085516       0.482644471242379     
  0.529499073387694      -0.418996055391955      -0.407024340592404     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.588305358856664       -14.5063292323237       -20.6502536984996     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.69698780410297       -1.22203463682046        2.96733369921695     
**************************************************
     Configuration num.   1102
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.444575353095785E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91749954231006      -9.751745400834542E-002  8.285211168760777E-002
  5.100649802113640E-002   7.96887808346318       0.130453772264236     
 -3.869963504440167E-002 -4.424102997560279E-002   8.23328955332036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.264979062444813E-002   5.13643769164094        1.75903813673863     
   4.00357416718290        5.19953760619467        1.74122438931195     
  0.341751716126951        1.00101520093358        1.75042083275178     
  5.139748374540019E-003   4.89155203948781        5.88808502340108     
   4.13474433557883        1.34418308583446        1.75677794865244     
   3.91889298679388        4.96960490546174        5.62066889703364     
   7.85744674176041        1.00850522169501        5.91530256536497     
   3.81244606566117       0.918528503892414        5.89668430928822     
   2.10825791513060        7.10886706728365        3.96176020639638     
   5.99436822588988        7.16531766729994        3.90476304214438     
   2.16014558853390        3.00191323294582        3.81174777010518     
   6.10393187547391        3.10646733506181        3.86867136086589     
   2.11355073904861        7.08207300674941        7.97477321854899     
   5.92560216094438        7.05723257216474        8.07587290996173     
   2.15920912064749        3.24342190511260        7.93138342230162     
   6.08326947461083        3.07781855340378        7.94175068871953     
   2.24201475716722        6.73190094380876        1.81887549486323     
   2.04133129295010        5.01535294345963        4.14720907414124     
   7.93652937297212        7.48046020800587        3.73218335886829     
   5.59136526794216        7.63361740788407        2.21830923766058     
   6.14534698256025        5.15422216704258        3.47267696300199     
   4.06695374564198        7.00508453633049        4.21609998807191     
   1.72131975238672        3.54151327703141        1.49563428755102     
   2.38815314191678        1.01309373591421        3.32770172485545     
  0.223875356548602        2.86492666566352        4.22697783028265     
   6.45224013262625        2.73412375014778        1.91309409223548     
   5.73547750189959        1.31140206243142        4.50008549037136     
   4.07597375784439        3.26534006056674        3.52313441714375     
   1.96202203277705        7.61140375092375        5.87347114199845     
   1.70613056160793        5.04383279208985        7.39717489418263     
  0.287678691079499        7.51466441788815        8.20336802168627     
   6.45894072592391        6.63382620047740        5.79256623305685     
   6.44748976902250        5.01182293350985        8.34173129967832     
   4.14554885239485        6.69532918823023        7.69907661713785     
   2.39411047649642        2.85232446323261        5.97669658010099     
   2.68283124809705        1.25258514159385        8.26452314548948     
   7.84542890362576        2.83187867165236        7.52839022944715     
   5.90336707117974        3.49500324430507        5.71916658568981     
   5.84944047532169        1.11143489482308        7.55681584097128     
   4.16539544378019        3.56607515708003        8.33691229829319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.928784459931     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.337021725107049      -5.709965480506941E-002  7.708420849335018E-002
  0.732309155205272      -0.133911117062994       0.653925214952186     
 -0.485899758950767        1.40693583413844      -0.434931505170070     
 -0.155886137878739       0.465089971801026      -0.685591344369910     
  0.817394646090781        1.05087088420957       0.331439350163815     
  0.896986432609232       2.982147486753060E-002  0.983616539078772     
  -1.02544641422332      -0.417062323004608       0.255478167573544     
   1.73141388266261       0.885960324544388       0.335548725790402     
 -0.649143554708157      -0.494887490138957       -1.24156072230532     
  0.531195564284626      -0.502640196304007        2.86231029898098     
 -0.759020898643298       0.389529245951253       0.197674656747793     
 -0.166488822351774      -0.379567134543112      -0.460648482156170     
  0.707081632101454      -0.337794625482643      -0.171159508521583     
   2.43256533772292       0.182358468928124      -0.742315813752060     
 -0.346300791851488       -1.32268248907164       -1.37620543756675     
  -1.41171083609137      -6.535760162635433E-002  0.454314106399069     
 -0.395606390240996       0.121695420602243       0.178074185894249     
 -0.506128834555723       0.976433704523128      -1.475949996615352E-002
 -0.231285434357333      -0.382431964285753      -0.475975805643242     
  0.985751832649639      -0.854209194172498       -2.60747816780412     
  0.153020663185269      -0.511452424880437      -0.477521524494874     
   1.43696312977588      -0.794499223997583       0.744946245827760     
  0.302958174206860      -0.250378164379289        1.13617325588027     
 -0.776834722629480        1.14222795479979       0.150039905319300     
 -0.130970032518586       0.389733331997214      -0.872379068500494     
  0.177720613156449      -0.170453200543926       0.685207073171765     
  0.474637930796057       -1.42744820097245      -0.945027201765905     
 -0.244400630932408       0.412588384694168      -0.368314037089931     
 -0.619990949703994      -0.848671335989777       0.327111398766973     
   1.10948488629675       0.770142383336379       0.921868242216067     
  -1.60941803455069       1.266167226574249E-002  0.377218800364090     
 -0.545651657151677       0.747093943370449       0.152040456840156     
 -0.256144933268238        1.03471504229745       6.581682397262568E-002
  -1.89163475859268      -8.940637109719178E-002 -2.219058123328043E-002
  0.542493132858749      -0.178583573788303       0.193970632842346     
  -1.48181942372470      -0.262298785252546      -0.701887496757205     
   1.55108876303974      -0.323640445757298       5.468119952376589E-002
 -0.834675809732895       0.781724020704220       0.456208682129300     
 -0.780941427306308      -0.607052821005336       0.220805657665631     
  0.379882467425827      -0.389444329860675      -0.223635844883410     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4159801943337       -18.1798154410624       -22.4618936721900     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.44914357549342       -10.5370269274857        12.3351776153762     
**************************************************
     Configuration num.   1103
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.544692390690812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91401993246008      -0.104993564261208       8.105960182029548E-002
  5.111285179630903E-002   7.97419776227125       0.115043530370534     
 -3.865990990742750E-002 -4.419561660222512E-002   8.22483808976310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.813382518052665E-002   5.15359913946660        1.75668785509116     
   4.01519386052309        5.18311257377070        1.73290995133791     
  0.338434063674500       0.985413040166021        1.74220782010880     
  1.528052508952092E-002   4.91234276694757        5.87559332368003     
   4.14383840212240        1.36305814441909        1.73960713237679     
   3.89961257447058        4.96376510180894        5.59733218132174     
   7.85281328397913       0.988897456972762        5.90105217564836     
   3.80003795399118       0.923904717251233        5.89915250133546     
   2.11186575458312        7.09348146166961        3.91699854319497     
   5.97768164658322        7.15412222296404        3.87841016342830     
   2.16969368810800        2.98029186433858        3.79183544502642     
   6.10346895078378        3.10736686922011        3.84910575687413     
   2.13018171706961        7.05713338024380        7.92778497478038     
   5.90316690083984        7.05207316724087        8.06123206194685     
   2.15430439125615        3.25762825471864        7.92452598398602     
   6.05861759416805        3.08278903016916        7.93149793742814     
   2.19297248640536        6.77992039077153        1.80649157871771     
   2.00942681547866        5.08574056159446        4.13649495437394     
   7.91064397679525        7.41839423972906        3.75826452621902     
   5.66876213772860        7.61983252448755        2.20720511022930     
   6.13567213048556        5.13799030518877        3.47690810956666     
   4.10018492623887        6.97434802628344        4.20449145654739     
   1.69432590319315        3.52950718230825        1.48509807693506     
   2.36478534515775        1.04417541111860        3.33998276034354     
  0.218830922610193        2.84666717235891        4.23352164726350     
   6.45378008237964        2.74118232776924        1.92146792609673     
   5.76610838893324        1.29368679041684        4.48377378167571     
   4.08532778934182        3.24276305759076        3.49705805709241     
   1.95538722999504        7.56162531111521        5.86379619825779     
   1.73518168397175        5.05608669064482        7.40334621489834     
  0.268567253955143        7.49547577788056        8.20534844441111     
   6.43756436588848        6.62486631005736        5.78802953072311     
   6.45550958508005        4.99253221237849        8.35104422702757     
   4.13976387157935        6.72389275006109        7.61336519932622     
   2.39779112097071        2.88367508104085        5.99165371572505     
   2.69311781759959        1.27065736766485        8.24237697858794     
   7.85429815234403        2.83971066973029        7.48776867742825     
   5.90477268914290        3.56119793274764        5.69019116108189     
   5.84812539629850        1.14697733332097        7.61547018248493     
   4.18463589376092        3.57823920803967        8.31752851599696     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.146426002342     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.292081798880002       3.490005738828490E-002  0.153845913189687     
  0.559429857097354       8.717078125907492E-002  0.621258227723683     
 -0.627607942171442        1.15664097187968      -0.240166038408643     
 -0.242308039815575       0.461540056486064      -0.609183437697423     
   1.02119086747447       0.507256480418705       0.343975332916005     
   1.11243018841185       0.204754128898160        1.16137544143320     
  -1.00704470814646      -0.453104185500858       0.378579386738123     
   1.65534353204746       0.677501098930928       0.238754077401313     
 -0.598601282975818      -9.034761192261016E-002 -0.997880141476455     
   1.12548927140871      -0.735299498435024        3.68328140894660     
  -1.18358442621096       0.838688133816598       0.381006673862034     
  5.563035137635153E-002 -0.387207009212241      -0.165855947868911     
  7.433083708246965E-002 -6.292755971204220E-002  4.827975274535788E-002
   2.75821858701891       0.231328546056556      -0.727522217838626     
 -0.436976678475825       -1.46424585541227       -1.44442649435879     
 -0.337939688635765       4.931590833772884E-002  0.226874512427339     
  0.176915250716534      -0.190377538408201       0.188670666975588     
 -0.338647735919381       0.303678815374212      -0.194963110069708     
  7.444071434367155E-002 -3.455920101315454E-002 -0.823679878821542     
  0.294172224788700      -0.271597819821375       -3.30972826828651     
  5.309517890192201E-002 -0.286916090042815      -0.709368564218049     
  0.721009795079466      -0.459973236398998       0.425191032690157     
  0.494372675969138      -0.209200293847769        1.36788859230115     
 -0.482001031940272       0.366614387057578       7.761668047047253E-002
  6.963540148378058E-003  0.540446716242515      -0.953898285646896     
  8.135309500389631E-002 -0.235650417416078       0.696004269277832     
  0.139798154105651       -1.33519177810625      -0.717973596987187     
 -0.341207897225434       0.532894912313607      -0.407496279442757     
 -0.367881063320959      -0.473980842759000       0.182911994446701     
  0.972748354888569       0.752082355821852       0.857781063861165     
  -1.15952891407443      -1.602015041889280E-002  0.185691665590031     
 -0.545323073369277       0.832382077102017       0.283952446537521     
 -0.479431343619355        1.08068926160203      -3.065319088941968E-002
  -1.98770964856790      -0.183649899555968       0.188523848253585     
  0.659322285327332      -0.284955214739411      -0.254869872201516     
  -1.36677635925246      -0.319656265306018      -0.599051701580581     
   1.03759530048620      -0.322994400465485       0.139949190524909     
 -0.955652230763947       0.288397357187372       0.357062688261608     
 -0.925081332746535      -0.825742216606742      -1.298075531254600E-002
  2.200437556387552E-002 -0.323883731821426       1.315655108587078E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4369830401820       -21.5445504608698       -19.9755629596436     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.97107964450718       -10.4911864503779        14.5972620290192     
**************************************************
     Configuration num.   1104
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.544692390690812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85613820962984       0.105887189919651       8.301658492594963E-002
  5.124528715164364E-002   8.04238033388989       0.181313793013580     
 -3.781496752911139E-002 -4.322968705281851E-002   8.04507786094551     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.752880436598670E-002   5.16092416315915        1.98147985073917     
   3.89144181686987        5.24623568154781        1.98613993528068     
  0.191524454685517        1.27286804497254        1.69352967341183     
   7.66000361810404        5.45629572109006        6.00926574303927     
   4.18385722255698        1.28072494219562        1.73452773518212     
   3.84585074986466        5.23449913141580        6.04386552821356     
   7.55658106804446        1.34617917647092        5.80299275508433     
   3.80455864832701        1.35978759377746        5.61697020891666     
   1.97417225748109        6.93732701761006        3.80008264265275     
   5.85250391166025        7.30017759790564        3.94863030982996     
   1.84292822196627        3.09433585403751        3.83241159072115     
   6.07188932398056        3.20753754664883        3.93873269622991     
   1.91747973081514        7.33293254790839        7.90368528891822     
   5.84853515476687        7.25976849353572        8.00303401198273     
   2.01865431551974        3.18036355309227        7.79620966790165     
   5.95353865460953        3.22383672297617        7.87032247899380     
   1.22605390560392        7.03217231632518        1.71379542736692     
   1.61429508091571        5.04213084614866        4.14123256719324     
  0.180804470009513        7.22973849943463        4.29893949424221     
   6.08753069052399        7.85123680557368        1.92154401626334     
   6.32371893621724        5.15339317099415        3.81184731208889     
   3.80730792540932        7.03157868401848        3.59759690620734     
   1.82795167424666        3.69794636974200        1.82836784511811     
   2.27805725023520        1.22160149260817        3.31736453073639     
   7.83543050339605        2.66871676464636        3.85818253943774     
   6.06554385341998        2.80360737558996        1.88964080417316     
   5.65709329575365        1.29250076497519        4.13259437537011     
   3.93364375736847        3.56963348606952        4.03387387941982     
   2.26951358898298        7.80199520052791        6.19471532073778     
   1.85164452172684        5.10794825300627        7.55517166552069     
  7.739706426484920E-002   7.45634087581962        7.44568962692757     
   5.41126370852631        7.18788652429766        6.11397652261266     
   6.01858964809756        5.31361123049595       0.275827027009288     
   3.74282188912969        7.16083029068531       0.466607792582129     
   1.83386401492410        2.76982758971677        5.62961737015703     
   2.24259910172305        1.37463841820086       6.819244130320962E-002
  3.511320657000672E-002   2.97451428446813        7.78066616909246     
   6.02725175040050        3.64974876275175        6.00813270525285     
   5.83814435807971        1.32754691230905        7.38897729323065     
   3.95406001289323        3.41321474392387        7.92993693647481     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.428301522443     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.674621754423316      -8.487554937290456E-002  -1.14805126158737     
  0.272354855458945      -0.551980210428989      -0.948959717920181     
 -7.891380373805400E-003 -0.642437423670547      -0.485995131380960     
  0.930154836671736       0.282777110015349       0.400452898595364     
 -0.736568736259145      -0.344984768780345      -0.255187069234668     
 -3.463772966793446E-002  9.114125181307503E-002  6.362765022396721E-002
   1.85234390170092       -1.20573967130655       0.863406393950284     
 -5.874279179097151E-002 -0.535773906446041       0.850199774603869     
  -1.70795870924111        2.58629263595612       0.800233533757105     
  0.681644796527064      -0.219274153388849       0.156662188998761     
   1.65110306229099       0.654605853083988       -1.12878769920365     
  -3.07684854292517       0.682944168002793      -0.480350595623434     
 -0.517891911566936      -0.272566607117049        1.23754390926932     
 -7.560555120305733E-003   1.19514399891231       0.696114989766337     
  -1.02822055805181       0.429634415315335       0.195770391632794     
  8.918708569136831E-002  0.380643659298419       0.984411374066863     
   1.39026005218457       0.145386140487756       0.652833025696573     
  0.210349732246866       0.431698721870280       0.431349690927697     
 -0.551322847428523       0.264778656640701       8.246000319372281E-002
  0.342308737515337      -0.605331113780004      -0.499403151213086     
 -0.432467469181403       0.438087421682007      -0.165274569462827     
  0.381096352426280       -1.09521875939789      -0.128881781544214     
  0.713596353245257      -0.623381741003886        1.27115207957878     
  2.914215478419534E-002  0.151145600157036       8.475261343157468E-002
   1.00872392559326       0.643288527108520      -0.666456700092608     
 -0.608076820176909       0.844875066194356       -1.55432020710195     
 -0.253983278810258       0.144517211134360       0.100414394627934     
  0.434457073063673       9.367468904899835E-002 -0.236250321069487     
  0.819440080929320       -1.05012000886715       -2.19150585705875     
  0.167394973823969       0.790248216093803      -0.966494343364930     
 -0.931460648245433      -0.705632622536106      -8.367516112165488E-002
  9.296988734810141E-002  -1.45564325042971      -0.632984509618616     
  8.287164011230962E-002  2.596698671526630E-002  2.815997905768839E-002
   1.00169904261960      -0.497642578114164       0.304846021627425     
  6.226841867578340E-002 -1.399121374833335E-002  0.824595952987117     
 -6.240819367554430E-002 -0.492703623161222       0.729233535328042     
 -0.465196339739963      -6.001413637907041E-002  0.178923144580763     
 -0.410847362738809       0.293906228921342       0.172603873505020     
  -1.31269500058065      -0.354584922458964       0.675089452932534     
  0.711135039193098       0.257646358248800      -0.229619079011955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.8393130163531       -8.53612755955978      -0.622270019338398     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5929666498693       -7.88755032915672       -10.2521089440963     
**************************************************
     Configuration num.   1105
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.544692390690812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85213537000985       0.115045513998867       7.740877630200863E-002
  5.124817752635982E-002   8.04278727065618       0.181259221325357     
 -3.777716114032074E-002 -4.318646717288772E-002   8.03703460819856     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.87329614656638        5.26158690704821        2.04741718108119     
   3.89745663775831        5.25976309313484        1.99623692750944     
  0.185726353091546        1.26669488533369        1.68712639372769     
   7.66271038929487        5.45670737703405        6.00292744659375     
   4.16143095593616        1.28230525636596        1.74060983509881     
   3.84134481333407        5.24265126573659        6.03532929444153     
   7.53590736855922        1.36504568194987        5.78972813704207     
   3.81581100003241        1.36532460806136        5.61247622613820     
   1.97386728253524        6.95604168251861        3.80180681587492     
   5.86407041394777        7.31169156174334        3.95935440301917     
   1.83228453092887        3.06864385437892        3.85680802021708     
   6.05773149138106        3.23505263752701        3.92852936884274     
   1.90399092329919        7.33951495970330        7.94292246743596     
   5.86953093184701        7.28718143375768        7.97850360517247     
   2.02973830969794        3.18420901811690        7.76469603541828     
   5.93827663857324        3.22498661125038        7.86396349349000     
   1.23159004316729        7.02289379849313        1.69893456793208     
   1.55339421463315        5.07536332726495        4.09175979990163     
  0.151903992816462        7.20775872349047        4.30176429032788     
   6.06038781214716        7.85398171277540        1.88498304463469     
   6.35132719391328        5.13919222575587        3.79482441868838     
   3.81111067124350        7.06419189290921        3.57142424001565     
   1.84982033118663        3.64606246750038        1.81981196237344     
   2.29680223930945        1.27181034302243        3.26241107809853     
  1.278218384462601E-002   2.57122434233555        3.74886493833908     
   6.05195250767201        2.81279356888372        1.89116072687784     
   5.69710972241112        1.29924374287731        4.15510442063154     
   3.92822949538475        3.57198922043615        4.02805726292894     
   2.26677870434458        7.76928685844349        6.21468494999199     
   1.86811988080830        5.17576772905293        7.54737655819655     
  7.895241892752897E-002   7.49965682896681        7.42495877881112     
   5.38809637749585        7.23350900676887        6.12184996554984     
   6.03433711851300        5.31730151060583       0.239314530136715     
   3.73116801653973        7.21749121844495       0.506043325991994     
   1.84853803935500        2.76232732308359        5.64099758471240     
   2.21272282443391        1.34850489216016       6.136203100795425E-002
  3.012159910324037E-002   2.97491393213623        7.80626531276135     
   6.01743472707556        3.62051513686909        5.97813912274770     
   5.85581042479304        1.38357396762139        7.36295679238188     
   3.93762475496270        3.46228364317972        7.88802066407303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.173097296487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.250078515847919      -0.370893673939123       -1.22246796095090     
  0.107474492752821      -0.618220544558470       -1.09718583093071     
 -4.607898460499729E-002 -0.403134767841471      -0.578464113776944     
  0.901224543435881       0.293378727195834       0.409853891193148     
 -0.641148536118133      -0.311757726957338      -0.432301800018071     
 -6.361381458894158E-002  0.215258807616970       0.235781975144702     
   2.10561162181542       -1.10180845726799       0.786715085612023     
 -9.323359035585592E-002 -0.779630928121355       0.963331178552251     
  -1.92160144648590        2.42267281744386       0.828185292522080     
  0.605579930254871      -0.219676336574514      -6.036235035166809E-002
   1.92700500390832        1.43253707345673       -1.93060078876148     
  -2.47100899271628       0.105922309227426      -0.457877955057747     
 -0.155599080123131      -0.136713887665474       0.293730187474240     
 -0.232732660368711        1.06255418765357       0.947721630072777     
  -1.47012167937000       0.430485586540482       0.543826425968709     
  0.225999481512647       0.800882832066428       0.832515533271157     
   1.17082728776345       0.190130479765252       0.991079229167340     
  0.590284090616820      -0.211153711852235       0.587799006225426     
 -0.284014134215294       0.537764529969702       2.141046119543897E-002
  0.556096674355773      -0.595241321994906      -0.165776018443174     
 -0.732171343975273       0.682507343205023      -5.881746303962593E-002
  0.368378310769036       -1.10000289629627       3.920895559270102E-002
  0.559414050035118      -0.181391657285880        1.37247745947239     
 -0.125920026010256      -0.389057105662822       0.578960125548027     
  0.362579437604418       0.653594315807821      -0.480955795264759     
 -0.674435906737113       0.846853982990427       -1.44278478418181     
 -0.497864770740176       0.345760809128875      -0.124707172620191     
  0.188984824001106       0.203006598385833      -0.157530477697860     
   1.07135675123366      -0.858425410509640       -2.30016689119523     
  2.718067590784087E-002  0.446409249338165      -0.916985991521742     
  -1.04480156227040      -0.908219272490420       0.179671521554820     
  8.414002453606410E-002  -1.53019209143696      -0.863467621229724     
  3.439176564992643E-003 -4.164779489204366E-002  3.250450476571495E-002
   1.09967955747737      -0.689191240036400       0.271541127051964     
 -6.525686806078820E-002  5.953535733192818E-002  0.785365212261671     
  3.170624914675794E-002 -0.373641714274346       0.709709073169403     
 -0.157555871056676       0.124981659319031       3.179977704293861E-002
 -0.258189400457921       0.559471674369461       0.221285100583945     
  -1.61269339897531      -0.677319544849825       0.829073364031108     
  0.817213334858162       8.062329645283201E-002 -0.219029733500426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.0996934345613       -8.07173282932409        7.29028887540759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8287786104728       -9.15343589973819       -9.92208879133159     
**************************************************
     Configuration num.   1106
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.544692390690812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99045110927578      -0.349002688857419       0.114312144160698     
  5.511717158700326E-002   8.30168285689644      -0.288586633717675     
 -3.719269751540780E-002 -4.251831428833783E-002   7.91269084491326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63535332427601        5.17808748040644        2.63061950249508     
   3.69602305102742        5.56775801918922        2.56764633062428     
   7.59402913764797        1.21388151157024        2.69228431957297     
   7.44278457927090        5.82517261757579        6.63567938049918     
   3.77013283178788        1.14380592127756        2.71295501237353     
   3.20739904830282        5.85419410436348        6.36123642364112     
   7.29231500243477        1.58570340768032        6.72080455761557     
   3.31460481038016        1.81993121371764        6.42134621912440     
   1.55200574343347        8.11504050048783        4.57773641995272     
   5.61838140154130        7.72245715552846        4.42427896600371     
   1.55881233578063        3.71448584192750        4.35053858876632     
   5.50343307362583        3.48881393475068        4.50220562157686     
   1.51729871169184        7.93641737110774       0.562992493072336     
   5.43518891944353        7.66247169099289       0.249124218845970     
   1.61363646038638        3.60862069504657       0.797828041648597     
   5.48102375385331        3.53043225952965       0.556415249748793     
   1.05475814480864        7.67522590754132        2.40749193157337     
   1.09648055353722        5.52595076223629        4.82121461996315     
   7.61131211744504        7.88783452974549        4.91437732587564     
   5.86145828745476      -0.185390734819013        2.62123493316054     
   5.72546806051811        5.86248602186342        4.09779566003664     
   3.50022240911071        7.59831034665072        4.22175671874720     
   1.76014833438051        4.20189186099691        2.47399227617415     
   1.95997150751047        1.76306940831150        4.32063909244308     
   7.51839351179136        3.16117996733463        4.17292149991091     
   5.04257125452383        3.19820321162742        2.45562712358086     
   5.19252664678998        1.34271010956210        4.87300358303509     
   3.49112637745878        4.01218712576879        4.61941890256328     
   1.99296358686122        7.96400592844060        6.55718483622555     
   1.21470573957799        6.09524426765900       0.360741206300168     
   7.34016396922810      -0.292364617031774       0.448776944070597     
   5.19155857730361        7.29352908069026        6.37047794748429     
   5.90853674241684        5.44958734605608       0.861647599817389     
   3.54761026412343        7.45372636018341       0.775863959177184     
   1.42465955567228        3.03215466677277        6.80998288135033     
   1.75650285894574        1.59971397173427        1.27272550014871     
   7.50937944241536        3.00575230008600       0.882821200610181     
   5.92518039233524        3.85796830145532        6.49030928115067     
   5.21999865192497        1.62388704631126       2.930563280689874E-002
   3.61827292279805        4.20532711483445       0.184205776617650     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.188554137996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.805662099576703E-002   1.39248118573901      -0.336887810700238     
  0.795511640393211       0.470189849234947      -0.691695951265683     
  0.839089201454713      -0.189340800244286      -0.148635933574156     
 -0.446386936541345      -0.168542299293760      -0.268929244845853     
 -0.767133090054806       0.245949621350773      -0.238359058919469     
  0.341286675733969       2.279948151268270E-002  0.440655390855657     
 -0.174974407272481      -6.655717135300841E-003 -0.186631172865179     
  0.728351996925700      -0.395859193420754       0.667225198548435     
 -0.155678031319509       -1.40842132718015       -1.40774752399094     
 -0.526854532387325       2.208558281151904E-002 -0.237193548153493     
 -0.645714179866170      -0.805257796597469        1.74739648532866     
  6.911359090865753E-002  0.313544922304311       0.192426223844947     
  0.123766913515016       0.175364879010968       9.043005813138563E-002
  0.908714490808745       0.806457113939468        2.53901805020095     
 -4.649724966098532E-002 -0.938181554906187       -3.54675427869650     
  0.323954911193128       0.832929124677977      -0.641485412688843     
  4.300469460175424E-002  0.166375093856845        1.18088346149502     
  0.472358764618105       0.847464709180030       0.499675615113937     
  0.607799123421130       0.434290831591838       0.372230208851229     
  -1.57490627624041      -0.308530204377755      -0.343206165715386     
  0.275495111198961       -1.07058846832649      -0.317363180252596     
  -1.05858325970135      -0.437948432615879      -0.667799592854369     
  0.125334506512491       0.792996232269185      -7.251206624626590E-002
 -0.350127494184799      -3.724320250029339E-003 -7.770653909206987E-002
  0.259140148784018      -0.363285618058453       5.969078487002885E-003
  0.334083970080774       0.364447446258667      -0.362315010389823     
  0.479682709030212       0.500939454078520      -4.205525780526208E-002
 -1.665930702886564E-002  0.259161130846425       0.775747382205506     
 -0.468523936068441       0.721178320838762       -1.09625478619672     
 -0.553698932334281       -1.51484253292996      -0.868897662584595     
  0.240682996916401      -2.238038202177204E-002 -0.838944475284226     
  7.787873276130097E-003 -0.774975040243861       0.102344122970239     
  0.146311624468979      -0.209376125478714       0.381184538675024     
  0.818894391675203       3.033057744881977E-002  0.507673941883573     
 -0.393486452539251       0.684371604012404       0.193682985121346     
  0.343318156793605      -0.323694671382520      -0.241742036356183     
 -0.185887978299285       0.535740880637214       0.771758190019853     
  0.103300137526727      -0.365275754415069       0.730538408212141     
 -0.415484464621551       0.454636534620141       0.875890814664427     
 -0.562053082382184      -0.773288627835322       0.554320871877393     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.9461463989700       -44.5737779630374       -6.35651509864067     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.1392264040835        19.7421517820209       -5.13601299726221     
**************************************************
     Configuration num.   1107
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.544692390690812E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99474323340302      -0.358198040391135       0.120680186238522     
  5.514727221107002E-002   8.29813578823582      -0.299962559567340     
 -3.720685983387231E-002 -4.253450450706114E-002   7.91570385701440     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63288975606500        5.16666097651273        2.62706737721032     
   3.69954992749837        5.55864128916733        2.55822711802172     
   7.60088864511880        1.19759693161842        2.72301771957175     
   7.44793072684916        5.82191807109025        6.65128515796354     
   3.79820313479396        1.13721065033014        2.74338130292003     
   3.20858688198085        5.85694465816413        6.37713917844735     
   7.30648649538933        1.57046285707588        6.75073449066624     
   3.30863696147938        1.81759237311385        6.43011118369834     
   1.56111849038445        8.10571601113589        4.55567518398625     
   5.60360024279129        7.71628740494621        4.41001864587792     
   1.54635522141012        3.69465396015266        4.38481400517751     
   5.48307838852143        3.46442245451213        4.50856028232877     
   1.52018150301385        7.92620492590007       0.559095080988434     
   5.42210393063803        7.63814269603631       0.248269202521570     
   1.62093375144753        3.60494818491674       0.791174301709409     
   5.47547201172721        3.51481547959405       0.543131292751360     
   1.02763908016882        7.72381524394648        2.41589426098093     
   1.13924780977472        5.52030426133057        4.79380142181236     
   7.57431871775683        7.91184937402358        4.87728955192304     
   5.84103328913211      -0.223526669935183        2.62286497090780     
   5.68117403644994        5.82822398465873        4.09907873170770     
   3.50098775055781        7.60116548446111        4.18737844569460     
   1.70447869014310        4.16784273483532        2.49218183784494     
   1.98440250927870        1.77454060837712        4.34607590033373     
   7.50814038484323        3.15645505250916        4.24910300707220     
   5.03229349228208        3.17856950483001        2.43798585683868     
   5.23171735365216        1.28321366006085        4.89406554619558     
   3.52704930053408        4.05946593585344        4.59862569818229     
   1.98862514457497        7.96207171646031        6.50035936522332     
   1.27198491199103        6.12239554770170       0.368246182538578     
   7.36144010324963      -0.317933641180300       0.438036170648692     
   5.12701933825512        7.26956432997241        6.35737862612760     
   5.96460858325482        5.44125963781639       0.904497560283116     
   3.55762381766017        7.44520017506785       0.794883143235208     
   1.46684026046219        2.98880656474674        6.84274372448811     
   1.79895547762127        1.58960095029643        1.24301649209405     
   7.52742062364769        3.00750312950279       0.849153991175365     
   5.88973950913246        3.86364891234249        6.54716300644187     
   5.18674064437918        1.60851395930431        7.92131419745278     
   3.61607580338535        4.20279440583584       0.177466243981672     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.042490686086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.110033690795219E-002   1.34000795302035      -3.190891277424055E-002
  0.676799385196484       0.301962067862572      -0.421916476905968     
  0.744266219601595      -0.253123147734177      -0.207692749690972     
 -0.479574354512394      -0.216420865667098      -0.412328511440462     
  -1.05395626651706       0.227644182255649      -0.551426933289699     
  0.344562850412438      -0.123628567136252       0.122128896469662     
 -0.234500434787172      -5.159383255003213E-002 -0.457277372232668     
   1.07591189126034      -0.696859936694147       0.746315135420323     
 -0.500642836057085       -1.37619496562552       -1.48696605786849     
 -0.398814775003070      -0.770267782352572      -4.798770883929375E-002
 -0.228187714329707      -0.352772733365532        1.45673697248233     
  0.280860420407224       0.534914952731213       0.332338409911586     
  0.412340568965123       0.971166198628859      -3.791222485270744E-003
   1.04394362995864       0.801207177059567        2.31507944594500     
  3.299522514161178E-002  -1.06508098753728       -3.00400916347064     
  0.430323243194317        1.11306932659774      -0.499130145957023     
  6.822661196698500E-002  4.277640119144641E-002   1.13479098519136     
  0.161863778256002       0.888784467598504       0.735810739754383     
  0.985329155023195       0.210629301932350       0.471285074067906     
  -1.16702121901717       3.316572070708673E-002 -0.569737982849021     
  0.556231203103350      -0.821274405895951      -0.360610272100063     
  -1.01306843233148      -0.431329874450391      -0.699405856356510     
  0.277435959866794       0.783557816997670      -0.323148234145374     
 -0.426462731271786       3.618200903331127E-003 -0.178509523333142     
  0.170048524917282      -0.536848849582007      -0.148956447985095     
  0.486741793821867       0.324950252882430      -0.234745604039737     
  0.266706151931527        1.26648264456411      -0.133329798090642     
 -0.500358388918668      -0.135364365652442       0.833236522429018     
 -0.559729897272907       0.664143202894883      -0.643204258516109     
 -0.864197590208589       -2.09701657700445      -0.923965243820551     
 -3.688127020896548E-002 -4.321197408477587E-002 -0.784218525191665     
  0.373278202426591      -0.603146432375850       0.594601741832188     
 -0.118498860287711      -0.290151701683217       5.345292911298725E-002
  0.700540848924555       7.386238301584049E-002  0.334438318219317     
 -0.804246187022925        1.05991534903085      -0.114273215322213     
  0.139801832216500      -0.336892760859568      -1.822733904518037E-002
 -0.218978535989203       0.446741735749317        1.01322034264213     
  0.247747859431916      -0.287457536401633       0.335130880521311     
 -0.349656278115001       0.122790883244065       0.989536015267016     
 -0.462492726458204      -0.704300337247857       0.740042171508951     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1291923281903       -37.2811749525806       -7.63459953987743     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2058099269136        19.5150251601850       -5.87956781418523     
**************************************************
     Configuration num.   1108
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.680519946825640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99862744985661      -0.364482756268587       0.126896397358311     
  5.516284027305106E-002   8.29335741564525      -0.309933023747972     
 -3.722722915893482E-002 -4.255779051271883E-002   7.92003740049710     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62923058044885        5.15929988125417        2.62349666678863     
   3.70545302041151        5.55023577992119        2.54837882862158     
   7.60834184987349        1.18400803406545        2.75310831390443     
   7.45126288325097        5.81937335954749        6.66886312613807     
   3.82298346187236        1.13209159254229        2.77435914354558     
   3.20920050439178        5.86023628883446        6.39484437777840     
   7.32136707430198        1.55706426678071        6.78107504053406     
   3.30473365084763        1.81433639764055        6.44279106780901     
   1.56799353880803        8.09009835350362        4.52993988862609     
   5.58748898721666        7.70763133757884        4.39964742773874     
   1.53656869844456        3.67327170409597        4.42564462912751     
   5.46157595173389        3.44381154569944        4.51985374687972     
   1.52534665038536        7.91813872035966       0.556717078200378     
   5.41322113142478        7.61846333628732       0.259324232868589     
   1.62490900661023        3.59771760866359       0.772006623000479     
   5.47267553728379        3.50545335089575       0.528695115952610     
   1.00261714618197        7.76971645470019        2.44510374199335     
   1.18279965349962        5.52157658716276        4.77794911532562     
   7.48540829075662      -0.349760225336288        5.15557698735880     
   5.80287933570097      -0.257536364457066        2.61847991678878     
   5.64618947616158        5.78665317899918        4.09739056684740     
   3.49035686847988        7.60289734231703        4.14104073592751     
   1.65278813639271        4.14622710606950        2.52735745369951     
   1.99917226118872        1.78635554843844        4.36753048219223     
   7.49688722484674        3.14379087522831        4.32606003661848     
   5.02518591428096        3.16094222383157        2.42508934798169     
   5.27211988862588        1.24137325840819        4.91164018045895     
   3.55939502387952        4.10278824961912        4.58624390970481     
   1.98029348519820        7.97051412375348        6.43652557032204     
   1.31283780782975        6.12144221243467       0.362369555146503     
   7.43270942388287        7.95294847940423       0.104870488002198     
   5.06720050509386        7.24075183916869        6.34483490595703     
   6.02026564713199        5.43526041074245       0.948365307677716     
   3.58116755230421        7.44351100925824       0.819182814405694     
   1.49735845390644        2.96154189282759        6.86516606985756     
   1.84535542869800        1.57177476811119        1.21476822805982     
   7.54592515663779        3.01756832655167       0.825303951916937     
   5.85974735633612        3.86157380568591        6.60119990323538     
   5.18532234612651        1.63606634193696        7.91189884407533     
   3.59808928483944        4.19071877043829       0.177871785124793     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.841242489922     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  3.430426295861696E-002   1.18936208312715       0.286146426847182     
  0.535399866500103       0.112250034921449      -0.207662634349123     
  0.601273998222895      -0.253185351917419      -0.171155800987483     
 -0.473428515760497      -0.311518168325461      -0.500990883736615     
  -1.33557995546133       0.307631800991110      -0.907004860620006     
  0.219313348911375      -0.332045008358222      -0.116792680978894     
 -0.329422981602159      -7.276684401291655E-002 -0.695549776952703     
   1.38522227272100      -0.986704018701637       0.822062770321319     
 -0.812819971671479       -1.30842100147207       -1.61381511596532     
 -0.253671491212501       -1.55685524466650       0.107417344176414     
  5.318720950704407E-003  0.225304010250517        1.10845693116289     
  0.551325477062983       0.748286914741958       0.366772781850492     
  0.609826663516969        1.36813430498977       2.212042732648768E-002
   1.15250288692466       0.753034950482545        1.89863961886736     
  7.869524678371473E-002 -0.817265909176470       -1.81743639503208     
  0.425919730901179        1.25202193876253      -8.984607641853837E-002
  0.133940868934023      -0.115722792622333       0.907982853665482     
 -0.100570150919951       0.789528563700215       0.919170000770849     
   1.30553711679363      -2.144440685629589E-002  0.526215240760477     
 -0.628108801853134       0.304520701327506      -0.687532931433716     
  0.795755677977757      -0.480343848512513      -0.350471619604120     
 -0.879107118640273      -0.417899750913945      -0.592109679885162     
  0.387742232578520       0.530868494500408       -1.07024599513658     
 -0.470086161269319      -6.783528250059034E-002 -0.217131420914466     
  6.857236588867342E-002 -0.617240223555408      -0.245929288546621     
  0.628411166382705       0.322399526072746      -5.015782195432256E-002
 -1.806031290045165E-002   1.90013809744909      -0.170162722029963     
 -0.844771934680347      -0.528789045960706       0.936410423495551     
 -0.574686277325971       0.570093215809614      -0.230070218199718     
  -1.00756039035123       -2.13197891438440      -0.855673866857947     
 -0.290759258800397      -5.413000856684314E-002 -0.609760321063229     
  0.773212761642854      -0.308011464818649        1.08468453396700     
 -0.466873863024545      -0.319828422169673      -0.377909097776822     
  0.400402084928433       3.213282210965434E-002  0.110919818852428     
  -1.16496751119504        1.30754093103784      -0.467780736261327     
 -7.254880011099668E-002 -0.349780849029988       0.100618608777738     
 -0.168116705231050       0.314606125944361        1.14833580435908     
  0.371034804053814      -0.119683325219594      -0.195735419072237     
 -0.263389902894425      -0.247483919845816        1.00486072291098     
 -0.320768037857268      -0.595278043891422       0.838962313811231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1302645003675       -29.8612715395257       -10.2416448711216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.46964923044917        18.4654504501449       -6.63645385202617     
**************************************************
     Configuration num.   1109
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.680519946825640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00313631734273      -0.369104899601964       0.132518290757559     
  5.516403408511354E-002   8.28756280982689      -0.318233381828026     
 -3.725047089612268E-002 -4.258436023076322E-002   7.92498204536942     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62635708172583        5.15506041919918        2.62006139036010     
   3.71301196350422        5.54270001727743        2.53839587862267     
   7.61826240953760        1.16941603278364        2.78163093407948     
   7.45569052354000        5.81633816654529        6.68568847338617     
   3.84582317331143        1.12867669971651        2.80473322874695     
   3.21185028045935        5.86226960423507        6.41407640935239     
   7.33660028730297        1.54398989361024        6.81127344227515     
   3.30413506892055        1.80930700581342        6.45913931123514     
   1.57304485450762        8.06998670092710        4.49789229693998     
   5.57232830608279        7.69020554769048        4.39328818658763     
   1.52834063667197        3.65360099657191        4.47317775966971     
   5.44213522859211        3.42803978524486        4.53637061525789     
   1.53410451501316        7.91493736379394       0.554928163259345     
   5.41054254019548        7.60343267411364       0.278335440160440     
   1.62980978447432        3.58590718086741       0.747746828335533     
   5.47330373335931        3.50216798098691       0.515933414810192     
  0.979637341431973        7.81323675849597        2.49000444134469     
   1.22587003746822        5.52872169491497        4.77540936116686     
   7.46271186429917      -0.313144005323923        5.13596064234816     
   5.81336435495936        8.00051430581838        2.28877257265406     
   5.62114901100668        5.73985454398646        4.08936739708450     
   3.47108437538886        7.60222868955861        4.08646841042266     
   1.61012545666841        4.13336053520676        2.55748709090346     
   2.00514048674684        1.79767472322839        4.38554226006656     
   7.48088892617925        3.12034035406755        4.40185974415919     
   5.02642815702820        3.14527404700113        2.42041528373114     
   5.30795729251315        1.22839151624054        4.92517575699978     
   3.58235868953921        4.13298711662399        4.58533049682414     
   1.95813932066219        7.98658872425354        6.37216062729262     
   1.33527022616823        6.09075551376227       0.343334686523508     
   7.44201475750478        7.92902218462647       6.600572189177512E-002
   5.02212584502568        7.21129120065732        6.33989653084026     
   6.07007986533556        5.42920231306370       0.983109707205031     
   3.61180800735297        7.44333604671554       0.848087168603851     
   1.50909400834131        2.95262589207612        6.87194081884700     
   1.89183608112929        1.54809290236648        1.18907251868296     
   7.57111867663269        3.03188097290655       0.813787725299198     
   5.83526100266426        3.85860868990064        6.64584255821468     
   5.18036463813367        1.65512458286116        7.91975967995765     
   3.57345033043669        4.16718637484882       0.190387840277688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.687150179408     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.241022006636202       0.925930251293868       0.557538526293522     
  0.364243163368921      -0.130887602672945      -4.578745385762851E-002
  0.419260206702130      -7.497339945013166E-002 -3.854945390797163E-002
 -0.385206783659946      -0.472340458058615      -0.551690498052318     
  -1.57878886297846       0.528686443032533       -1.24711165693056     
 -6.215256245767132E-002 -0.599661082392527      -0.262027404315147     
 -0.434815013208358      -2.320691120014754E-002 -0.912009337153601     
   1.51032840119102       -1.16165921747759       0.890996413685398     
  -1.12269676177696       -1.16409101473475       -1.64418279120278     
 -0.130367947961139       -1.81074175097806       0.255360776082640     
  8.106453891125628E-002  0.803776549562341       0.628318292910803     
  0.809256593849102       0.909888147541337       0.333049323506224     
  0.692509995264325        1.11857973329732       5.222595763877717E-002
   1.25263118325039       0.710438190446391        1.45853552065840     
 -1.381308035542793E-003 -0.401454634821635      -0.719692521561748     
  0.351189571797926        1.19882320929545       0.530721392808339     
  0.256776471444059      -0.337443036629352       0.440626751485220     
 -0.327672934941918       0.600392973681266        1.02081014966394     
   1.37387047764077      -0.240600524394202       0.533226059886844     
 -5.227213096923415E-002  0.450126621547621      -0.645432990890090     
  0.974303418277187      -0.100070885116009      -0.279303066602759     
 -0.569680535067240      -0.450991454297975      -0.364563893109354     
  0.483811002212107       0.246947078345593       -1.43753466347858     
 -0.455025307480410      -0.190020626614788      -0.230139767680832     
  4.559793520852889E-002 -0.572256873528235      -0.333431472851307     
  0.731872115087671       0.366087605219589       0.138216941827757     
 -0.302111100844985        1.94536882417766      -0.210770128800892     
  -1.00084144505872      -0.832673800195731        1.02084745826685     
 -0.438688110881768       0.429762473444178       0.190709487588977     
 -0.995101860969322       -1.49141628435805      -0.689019165445446     
 -0.396686712473637      -8.089851259902286E-002 -0.309009488860946     
   1.14215213572345       3.215081175819648E-002   1.36449015281293     
 -0.816913165356368      -0.259831226054021      -0.790687527320750     
 -0.116599917578557      -6.609752756024782E-002 -0.129052898865457     
  -1.29125823912329        1.34933426638035      -0.849373483206483     
 -0.258045639839390      -0.354853172687805       0.117085470119512     
 -9.173851080353060E-002  0.146779679594301        1.18032554120145     
  0.459461541125466       8.161083910598110E-002 -0.787515460125930     
 -0.165752480111487      -0.591938573379504       0.912187360481034     
 -0.212459314464214      -0.424733983311851       0.807415335862429     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.1280899414439       -26.0698096098500       -11.5399683677378     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.38596841582922        17.7498016812199       -7.11371995255330     
**************************************************
     Configuration num.   1110
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.680519946825640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00750557284261      -0.372999922211380       0.138317624402774     
  5.516209982116341E-002   8.28178023424350      -0.325846580751364     
 -3.727053399823339E-002 -4.260729616546029E-002   7.92925044037668     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.62357177792699        5.15331796376971        2.61751136440485     
   3.72141389724969        5.53545587142446        2.52698143548640     
   7.62961514847259        1.15533462860054        2.81096323582078     
   7.45782173559756        5.81192220357557        6.70106875456565     
   3.86476552670793        1.12788349290761        2.83312273280032     
   3.21578199354571        5.86204588033667        6.43375123813931     
   7.35019210141820        1.53150388333463        6.84070274228364     
   3.30547933209942        1.80139094697179        6.47550367952371     
   1.57290559374344        8.04513986652189        4.45818280590587     
   5.55465227936960        7.66447603363171        4.38708089411052     
   1.52383173340112        3.64037160563572        4.52426278597569     
   5.42575467326190        3.41888671375255        4.55463665169464     
   1.54693312867245        7.91561639915402       0.552550617390977     
   5.41231405098216        7.59300562413958       0.305462482961109     
   1.63521873702250        3.56997598505382       0.717677499603335     
   5.47471462447221        3.50511791651494       0.506482590783432     
  0.956846964620227        7.85281864254786        2.53989315664595     
   1.26352350525130        5.54071506974867        4.78641507421423     
   7.45787222875039      -0.278745719962819        5.12063442761600     
   5.76428978450575        7.97502557904694        2.26436492185600     
   5.60574955254995        5.69273470542022        4.07733853282866     
   3.44555574503563        7.59578481046431        4.02705588279015     
   1.57366191059553        4.12843194494078        2.57379545192370     
   2.00203898962223        1.80527838563847        4.39830516677771     
   7.46056396729801        3.08439266294081        4.47094864232278     
   5.03375992262400        3.13121703542946        2.42179831011728     
   5.34156876379305        1.24817929996278        4.93023188225561     
   3.59479037521621        4.14842492830705        4.59851532975638     
   1.93058478534116        8.00802939947375        6.31195398425105     
   1.34218479079933        6.04079755727049       0.309568597003187     
   7.44329122636929        7.90845280061069       2.188511529961066E-002
   4.99665546979208        7.18667507945628        6.34353149943178     
   6.10706526437823        5.42554077168725        1.00934493925751     
   3.63687456288755        7.44237249826739       0.878377102302504     
   1.50407656894674        2.96619584313419        6.85930775532979     
   1.93316630202399        1.51233902717599        1.16448557311656     
   7.59937775115537        3.04631141466604       0.822552250047553     
   5.81508875421832        3.85627104346159        6.67359250214050     
   5.17385467775195        1.66225995972844        7.94029414496421     
   3.54404675316646        4.13772215385547       0.213716550260369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.621090958281     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.512046950051489       0.603282934504081       0.738943123173512     
  0.152890235597556      -0.389984936857062       5.340787556063212E-002
  0.206710429644995       0.256198697006219       0.126364204094750     
 -0.227147014673599      -0.631371490366327      -0.594984006510962     
  -1.79542242789141       0.844612696521608       -1.54641499726588     
 -0.405164507684341      -0.821468203173526      -0.310297878466623     
 -0.549698637650006       6.150111023139941E-002  -1.09774736247304     
   1.44771715305075       -1.22875157906440       0.952644536510199     
  -1.37758107270595      -0.944185608173149       -1.37590599860386     
  6.852228148196800E-002  -1.44341831431400       0.453944716742045     
  2.852659879723223E-002   1.22342644247171       8.020838424345450E-002
   1.04565472960134        1.00551497672165       0.294069219122003     
  0.664945568276739       0.456270739706615      -1.491762992987582E-002
   1.30644342419659       0.680873191558467       0.943021306627902     
 -0.198547106117959       8.944405563156772E-002  0.212999919928810     
  0.257050575901018       0.946425839339027        1.16554185320014     
  0.379581325370129      -0.654110212124258      -0.258035630638483     
 -0.515690709917324       0.337468914361435        1.01659533048547     
   1.12171729856765      -0.460970980871483       0.503880000036723     
  0.572108031591554       0.460989213093316      -0.389911737210802     
   1.07765924900972       0.247048373430677      -0.165284480826010     
 -0.132178386759827      -0.524940257186087      -7.253722862773235E-002
  0.600208218395098      -2.176536697422036E-002  -1.33466951678452     
 -0.383279514674362      -0.228654648514373      -0.235493325736576     
  9.508595391441181E-002 -0.376860838545798      -0.439470831584507     
  0.790733007186374       0.474634802011450       0.333736148678041     
 -0.608408448111265        1.33375373243968      -0.260669961485996     
 -0.983410560695016       -1.04714016423559        1.02013972362683     
 -0.198752205055831       0.278748184710574       0.592709879608336     
 -0.917788170642412      -0.565403645247282      -0.465299317051177     
 -0.397607594101340      -0.117610777571983       0.107393723816838     
   1.40323984584124       0.330998719986446        1.40791766514083     
  -1.13032205975201      -0.163202784143456       -1.14416387933212     
 -0.649520021718145      -0.209050595706916      -0.369044338329865     
  -1.16067798086813        1.18759419055272       -1.23328894435054     
 -0.405132667623277      -0.140588880551128       6.674544700269985E-002
 -9.265805645390771E-003 -5.843967769632095E-002   1.08162510734725     
  0.498368535887594       0.264427557646653       -1.29887540904824     
 -8.330491966145911E-002 -0.809259625568507       0.749986404432032     
 -0.112189637641577      -0.231690826584473       0.671368755788211     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6396207656052       -25.5811145641855       -10.3766420645537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.60426582370251        17.5845797382959       -7.07766497636340     
**************************************************
     Configuration num.   1111
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.680519946825640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93233179442617       6.513470286471397E-002  0.103693887520264     
  5.074782539591700E-002   8.00996763569347       0.242939938157299     
 -3.870947675532072E-002 -4.425228092013534E-002   8.23538336274068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.43587438820242        5.38103377975456        3.42505387192872     
   3.52455476644411        5.51451152596784        3.51247407848010     
   7.50353905874994        1.51660495004206        3.07083024001597     
   7.51340865403881        5.70955457367307        7.65438689971779     
   3.54980154309033        1.42253702288965        3.20568977639872     
   3.43380441874966        5.59438356371443        7.51154759093146     
   7.15089027714926        1.94024039866843        7.37925656483409     
   3.32199311797163        1.76530579054227        7.30716911546929     
   1.45452510732834        7.63549989827937        5.26156526970683     
   5.44615174853686        7.50647814421931        5.48010267157429     
   1.32790621647931        3.49065946237734        5.13461562261160     
   5.27433599803164        3.55970781318808        5.44813086685872     
   1.62044127344887        7.70391302874091        1.24496409847136     
   5.48239070478972        7.59842516391205        1.35905927108309     
   1.55569109927901        3.74967617515806        1.14347454258601     
   5.50298387311644        3.69046608059244        1.20957014962936     
  0.987850389584768        7.29793832678102        3.28733316816111     
   1.27108794283156        5.62034033305564        5.61921512258424     
   7.42550556169131        7.93565344540773        5.65940609441136     
   5.70760572037802        7.82316525358293        3.29250272414925     
   5.63670063987696        5.44249311667080        5.15849814573738     
   3.42116262567921        7.37085257991031        5.03582364308625     
   1.69775079597045        4.08505356145010        3.15719669359278     
   1.53322663035774        1.59886951788290        4.40660564281475     
   7.31303853334366        3.08970438564835        4.99994865191502     
   5.04292861523090        3.44582853917571        3.18170567929094     
   4.88286240334058        1.75179222371889        5.61835091967764     
   3.37876694217391        4.03220799866689        5.82699138444078     
   1.84741632384885       0.125461255914734        6.90948223094532     
   1.59687759138290        5.70972419873732       0.764518400212200     
   7.48192451828576        7.80687611987017       0.907591276782347     
   5.26342464275209        7.11756427003378        7.49820607947843     
   5.80351249194987        5.75839504458257        1.51943809909380     
   3.40470889663267        7.18352980322704        1.93328161040165     
  0.828034732044406        3.18174075854317        7.46126934451290     
   1.90520453457828        1.58877044228096        1.42563125436128     
   7.38135754092860        3.55962870478288        1.50644984484612     
   5.70432887630350        4.02774805724644        7.53389821079799     
   5.22711708232892        1.55925779860218       0.894044412907087     
   3.56020947686485        3.81265266272308       0.865473678206989     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.457175772601     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.442178984599035       0.800704206003127       7.618425838231292E-002
  0.204983547574557      -0.313885484540288      -0.342245253575452     
 -0.114921487936246      -0.513856119035424       0.432627135436403     
 -0.903624488738443       0.866497317107592      -0.537657931637948     
  0.591967457491455       7.668370468867802E-002 -0.930753217707931     
  0.548849075726928       0.819224742669251      -0.299191055582518     
 -0.836697712377912       -2.73412421694219      -0.481174578761852     
 -6.498263726988847E-002  0.427146192642768       0.998269816968695     
 -0.870910493123000      -0.407884143062573       0.169221104366936     
  0.386201872313087       0.403512362171120      -4.649796437535450E-002
  0.507240813028408       0.409832455908712       0.922795029712429     
  0.984494604939616        1.35151671848847       -1.17506344392224     
 -0.578593670083634       -1.02022737249584       0.257329928787230     
  0.173318776788401       0.114676647324368      -0.502651932359732     
 -3.788328050628556E-002  -1.36297365543670       0.628200154179507     
  -1.71586296860011       0.187047056533419       0.755962644215939     
  0.144384803141587      -6.736514255092301E-003  0.611390610168168     
 -0.620053328467822       0.950477073109506       0.199205406649912     
  0.688823189400151       0.120983462979421       0.303921139585365     
  0.286074904331006       0.577587382314758       0.362248507317295     
  0.360947889258253       0.175045869557935      -0.567020986001998     
 -0.500387923258362       0.327402056480076      -0.165624805086966     
 -0.450934618647787       1.097766582649320E-003 -0.294717055982621     
  0.620783394662053       -1.23890375881989       0.853141435957859     
 -0.681472325906964       0.806812874874738       1.337263000357380E-002
  9.117500075568948E-002 -0.233519817517535      -0.128395063136988     
  0.258529364353214       -1.16791292242963      -7.405337990771725E-002
 -0.350814478031675       -1.44169156758401      -0.598717845319278     
 -0.482565828299494      -0.760088433395804       0.472814088107549     
  -1.26929773302088       0.547140519053778      -0.470328251396679     
  0.788959110265238       0.720526791318880       0.133805078806692     
 -0.338460298935171       0.595555315851710       0.847370590959875     
  0.129172217879818       -1.02061316248198       0.523901116316597     
  0.866434536211650        1.50873870764284       -1.19943157831484     
   2.41501129896339        1.52020453666967      -0.427866328350032     
 -0.658842682311206      -8.787020848943648E-002 -0.201141034672154     
  0.760808351201436      -0.229696870548068       0.668688918376374     
  0.461421565467496      -0.692508506303585      -1.697090663037941E-002
 -6.351431044552705E-002 -6.595039393916034E-002 -0.369608669165754     
 -0.263802824447824       9.496317490010692E-003 -0.422973587968354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6806952565566       -23.9928690089585       -46.0914400470641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.20030304340107       -8.88905955427191       -7.12316577446778     
**************************************************
     Configuration num.   1112
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.680519946825640E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93338327027818       8.680823515327847E-002  0.108091683975992     
  5.088996320351077E-002   8.01154795669750       0.214668664491958     
 -3.869208412477080E-002 -4.423239784143259E-002   8.23168310656979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40867779324750        5.41152163381629        3.40761749336843     
   3.51936438700169        5.52668255944779        3.48439083768461     
   7.49351863960170        1.53379270579826        3.07227511286780     
   7.51344923485381        5.72129506830436        7.64752203094581     
   3.55141441690425        1.41910178056654        3.21111966399512     
   3.43207679991758        5.62206392911145        7.50376782079565     
   7.14483765328959        1.97150665588747        7.37017337914854     
   3.31242606899620        1.77332827505944        7.30260381067818     
   1.48318271431530        7.65258963286386        5.25024441906188     
   5.47084270612925        7.52803893687794        5.43429870105521     
   1.32719867503974        3.48945392015726        5.13816275305564     
   5.29084854149276        3.56542278357634        5.45691132751122     
   1.62872016979849        7.70702360121318        1.24508615736717     
   5.48188522751371        7.63088654502013        1.36686172632886     
   1.55221961362257        3.72196216600486        1.13760819964615     
   5.50765889888621        3.69824482832895        1.19333484919628     
  0.961899723582448        7.29235586711261        3.24514987829218     
   1.29534446232340        5.57187481790975        5.65024451631587     
   7.46448553262401        7.96400276397200        5.68057424839709     
   5.73315319403021        7.84587903984049        3.32878952249084     
   5.65587789044474        5.46282448275119        5.13632256175474     
   3.38704616352354        7.36899823063725        4.98642297939953     
   1.69366151906239        4.07181901807517        3.11263340180326     
   1.56766863122209        1.56465321614769        4.46115770718307     
   7.35029857511561        3.10623040559080        4.99095063736809     
   5.05408570282523        3.42663020031940        3.20070899073191     
   4.88671684321237        1.75047874439449        5.59985348124595     
   3.42049046016722        4.05779187243182        5.80688466837155     
   1.77960134998077       0.177354478379383        6.88387767847068     
   1.59214088691892        5.68432660311037       0.761690092285227     
   7.47254622891272        7.82962485135503       0.873056840006244     
   5.23215678476444        7.11350420876153        7.52639768931759     
   5.80657417242437        5.81792040555414        1.52373579207682     
   3.45775892517013        7.24838477656139        1.91826953712682     
  0.813662966356279        3.17082191085073        7.43342174264695     
   1.92209735833281        1.59002919265873        1.40117269089109     
   7.36361056566867        3.61965976536047        1.50900721853270     
   5.71471121721270        4.06064062633252        7.49620766987284     
   5.19780252096159        1.56670129337910       0.875313017971401     
   3.57381724935053        3.79442198638755       0.823434849962780     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.439695332985     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.279293210410533       0.708410432904122       1.015280177574428E-003
  0.218251316189032      -0.541891808104187      -0.301841643216797     
 -4.907593812572847E-002 -0.454804694460747       0.599762955288924     
 -0.950821941797858       0.992134353726509      -0.583321225277930     
  0.767947379328571       0.296445014070683      -0.865500193078023     
  0.596492645029335       0.447022513360417      -0.347056137718223     
 -0.966274194870071       -3.23771357437543      -0.497156811654239     
  0.113181927817581       0.450110279806725       0.955255426254572     
  -1.49461647170332      -0.440735636023574       0.183243392755721     
  0.273384788465722       0.295167916819544       0.455244067862450     
  0.719103235965307       0.478892733237631       0.737181079587983     
  0.915042252901867        1.53890281894469       -1.44255525958084     
 -0.772658223266872       -1.07660530318406       0.117933093127320     
  0.300397361591436       6.825897294354558E-002 -0.806684574210956     
  0.147400201847088       -1.00630599429732       0.372523901092039     
  -1.96461631017394       0.217678911339544       0.729487122315508     
  0.306942807380555       8.123393311355775E-002  0.821819074891981     
 -0.671442493797915        1.10105620424033       4.446593251908923E-002
  0.654884286182466       7.847101622085613E-002  0.128132984083184     
  0.258442814365124       0.696198004091556      -0.360094231739098     
  0.268644493135046       7.422573226848539E-002 -0.517676294944892     
 -0.258786215644652       0.339011452300767      -4.378678379909030E-002
 -0.339435907669935      -7.546897045192053E-002  0.100225175641014     
  0.438825077389422      -0.785351225532191       0.512387714411305     
 -0.816158842082862       0.760490777401827      -3.437220724612301E-002
  6.657643186681995E-003 -0.121428845472940       1.881995464933036E-002
  0.274098367735589       -1.03569842582793       6.215137976192916E-002
 -0.654830361091560       -1.50864851132870      -0.620479624511801     
 -0.119547880278177      -0.942706447273749       0.616419969552159     
  -1.06178167844302       0.194639303407788      -0.273541945281907     
  0.543054302950736       0.797005807803115       0.340997373998914     
 -0.259520860856601       0.806389363161633       0.662264488427738     
  8.339352264066528E-002  -1.21848445615443       0.701620115828239     
  0.686983746182949        1.19875061405787       -1.10521000781599     
   2.72051832111351        1.73493975147475      -0.137382766595211     
 -0.848444023573284       0.502175696960676      -9.774720841026106E-002
  0.576093659685595      -0.489248320946047       0.631516114469637     
  0.497860203876111      -0.754765266301238      -0.144983443851047     
  7.072113394037517E-002 -0.351830203126848      -0.219345868758463     
  0.102286998128042       0.179120529543958      -0.391937496264315     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8496186072042       -29.4767099314241       -48.9337027807597     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.52379937391054       -7.23971045581493       -9.11817246143232     
**************************************************
     Configuration num.   1113
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.707447535977949E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93804362462739       0.146760421370162       0.118841336805427     
  5.132092293664166E-002   8.01486795013364       0.126907717024759     
 -3.860818863735597E-002 -4.413648937176871E-002   8.21383446693027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32667467032446        5.50652408128120        3.34787099503924     
   3.50283033594666        5.55648598771792        3.39052064463830     
   7.47237400114734        1.57502239081401        3.08133184586313     
   7.50650770118625        5.76307125064788        7.61399529536824     
   3.56281206906634        1.40841715067514        3.22009176208396     
   3.43002844010661        5.70317870124210        7.46499510761847     
   7.12298452778588        2.02547785512397        7.32312625515548     
   3.28323727490665        1.79920857161834        7.29255253213465     
   1.52510978560996        7.68723629087198        5.20974976542254     
   5.55201427832421        7.60339806892079        5.30151110159084     
   1.34218438328651        3.48515833349428        5.15780994068814     
   5.36261456039242        3.61713960690533        5.43435141483303     
   1.64369367356987        7.68992324474010        1.24354334529951     
   5.49195898388631        7.73354096797362        1.35045713625561     
   1.54018876174080        3.61954714311663        1.11653706762188     
   5.47491880609012        3.71958087769932        1.15890739800544     
  0.894944793629360        7.26507078701741        3.17892389382343     
   1.33296459122911        5.44438424390144        5.72083596696726     
   7.54398658599661        8.04293936830915        5.74514456845058     
   5.83508951284489        7.95686183933867        3.43559331775615     
   5.74028645565670        5.51672394802265        5.02024687498248     
   3.33628003729089        7.36600836261021        4.83120095871876     
   1.66717417964557        4.02404334946259        2.98550032668615     
   1.70229563356116        1.50618252029286        4.63074770670332     
   7.38138782773991        3.20651401612045        4.94835805227961     
   5.08883858292735        3.36654239630559        3.22506311325440     
   4.94125970899105        1.68820006028089        5.53644358548927     
   3.48499428659568        4.02151245545894        5.68663723780976     
   1.61646728964091       0.267497951747907        6.88367847106913     
   1.50003656279690        5.65205213931030       0.731121158083341     
   7.50621649906871        7.95302842881882       0.801576305338881     
   5.13279131413306        7.17182340953280        7.56386175988226     
   5.82240895806954        5.88230283985979        1.60705604912079     
   3.61552171484590        7.49262203625420        1.78412247850213     
  0.961575548593178        3.25450070429650        7.34488871619706     
   1.89319280947373        1.60966838726251        1.32954498754937     
   7.38279337908766        3.75790819064762        1.56266504119276     
   5.78787211316278        4.07736908387414        7.39963987720409     
   5.13153657293860        1.57188694010376       0.809789836465480     
   3.58533184147781        3.75643158625337       0.686875957547905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.436198177267     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.01178514072256       0.223935340298024      -1.172950833698682E-002
  0.101500275114206      -0.761579531107148      -0.243814786237120     
  0.295992899094478      -6.885607751410287E-003  0.831862705130792     
 -0.288967872201211        1.25478042880662      -0.590570151286355     
  0.766208885169546       0.933263078539745      -0.463859711837396     
 -0.195623259509732      -0.572060928904372      -0.855466939344488     
  0.852064174532155       -2.94208589356658      -0.332140984660123     
  0.199854065107057       9.136736593803831E-002  9.255765721274291E-002
  -2.65043667954928      -0.368498523039538       0.630677641648203     
 -0.189432202040636      -1.595450649630076E-002   2.10958803161746     
   1.01472782603972       0.580846962170377       0.405719242548741     
  0.154116456364469       0.336147065031860       -1.96148494104645     
  -1.15071807763372      -0.710052219796210      -0.413837399954280     
   1.02069202985025      -0.602483641004804       -1.46987163864118     
 -0.282744388390374       0.184150981449264      -0.251649713658526     
 -0.775032002982698       0.143690594152415       0.923617179379827     
  0.937548759741860       0.450111628806372       0.910382715685704     
 -0.604553624071394        1.64863597716011      -0.327944716097169     
  0.340817581339491      -2.418463490514946E-002 -0.312358979044821     
 -6.594858884454109E-002  0.726023714373384       -2.18620121697497     
 -0.621700108297393       0.454732857583129       0.245753153039068     
  0.340726616073113      -7.387616735372411E-002  0.211705674698202     
  0.417586750015187      -0.117772690298220       0.526525698158221     
 -0.157907049196357       0.336125607995400      -0.375276646184236     
 -0.556511320985206       0.266238652245909       0.186394218382259     
 -0.217495166773611       0.196537582329631      -0.657277940212808     
  0.417585164333623      -4.494811888168077E-002  0.577135210294900     
 -0.638531593552044      -0.690753078212201      -0.226714677208373     
   1.06874358853033       -1.24956480435001       0.972642271250787     
  0.201157446252655       0.439836100004353      -9.164068948010829E-003
 -1.950567005796205E-003  0.674534293574419       0.624835880974268     
  0.204600694082686       0.652008761953466      -0.275461636371586     
 -0.709186665879359      -0.657585472870952       0.101596204888052     
  -1.04998360296296      -0.547896671598437      -9.456171705060394E-002
  0.905918345753936       0.156414402977410       0.758098420964027     
 -0.708293834199179       0.394057642356204       0.434302693499513     
  4.151317355981730E-002  -1.17112120735345      -0.291837308667412     
  0.126315970360021      -0.553986593823463       0.493204170294110     
  0.713798572041119       0.292411229385381       0.154020136659696     
 -0.254364388142491       0.672906993807317       0.140424739987604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7829324903295       -37.6324006904760       -39.4398437705888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9067697735730       -5.83506836564678       -10.0738006325498     
**************************************************
     Configuration num.   1114
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.707447535977949E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94012480268136       0.166919947250520       0.125310136985885     
  5.147999743097712E-002   8.01486477576264       9.280798877335540E-002
 -3.856823040525979E-002 -4.409080952642130E-002   8.20533341273387     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30240610559500        5.53855090841702        3.32704455912383     
   3.49545732615203        5.56519809649839        3.35653174805640     
   7.46622196705912        1.58798927538498        3.08721303497892     
   7.50456097560995        5.77970730830520        7.59995521621488     
   3.56879411556688        1.40651975989830        3.22147937242049     
   3.42905339354555        5.72663842714288        7.44576104779654     
   7.11613985969293        2.03281129048494        7.30516693618558     
   3.27326730204809        1.80811701703594        7.28811317271943     
   1.52179364076335        7.68691779532297        5.19616645280633     
   5.58325671369846        7.62965653919270        5.26407241771569     
   1.35709706144556        3.48947654405849        5.16591834388613     
   5.39024592308568        3.64224005535441        5.40845068157125     
   1.63922881018208        7.67956148395704        1.24164626925377     
   5.50136443745371        7.76586478137777        1.32769579109479     
   1.53323747818319        3.58279393404481        1.10843179849579     
   5.45264022854966        3.72555731038539        1.15259541730505     
  0.883113225321085        7.25894250092626        3.17870090574580     
   1.32577626553951        5.41945169653711        5.72891763113713     
   7.55868614238690        8.06801182733947        5.76260593687445     
   5.87169867440787        8.00844137540820        3.44719997307683     
   5.76489319583919        5.53916213705712        4.97757611711194     
   3.33718427097470        7.36091272738174        4.77777240385452     
   1.66459482845080        4.00871944050595        2.95719176450588     
   1.75037425377897        1.52537855062405        4.66996160719718     
   7.36150468886994        3.24825079471286        4.92937504796142     
   5.09387697075380        3.35309233139007        3.21587318101433     
   4.97318173165038        1.65881787116862        5.53027439395414     
   3.49715200188383        3.98192661013763        5.63438759939900     
   1.58421815187113       0.276198746833035        6.91705906721841     
   1.46585597891134        5.65847818968610       0.717779299596185     
   7.51772699363688        8.01384755728747       0.786392668683140     
   5.10313058394587        7.21590299523140        7.55506424276822     
   5.81557740319988        5.87716500523839        1.64860427998835     
   3.64619542824493        7.57395625555873        1.72703264679249     
   1.04999210389643        3.29492130240810        7.32486310610858     
   1.85619748655458        1.62368447140870        1.31511625148269     
   7.40414987951446        3.77852219447515        1.57561345117524     
   5.82403819114947        4.06368390410002        7.37682074000970     
   5.12327562689905        1.57645537530072       0.790322223204744     
   3.58197894506120        3.75396744596700       0.639045077365223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.204492050107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72346499913631      -6.574282846670779E-002 -4.410823784195054E-002
  4.079946640448340E-002 -0.882464986230330      -0.271430003153226     
  0.532853384379536       0.394942312909061       0.723863686927286     
 -0.104297231481908        1.20291535596985      -0.531370113795309     
  0.641112563913514        1.19533180525185      -0.303927619993206     
 -0.410327224904106      -0.777666622910624      -0.948014586277298     
   1.35363810886678       -2.72360766791374      -0.173534134784956     
  0.211879420601264      -8.556702277045546E-002 -0.171050933416361     
  -2.46869620810986      -0.172798073456749       0.650473748605858     
 -0.439177302727417      -7.962824290968212E-002   2.47160562766847     
  0.862788112220011       0.531572588058309       0.183202082573561     
 -0.144237882675518      -0.131306986608474       -1.88124251769542     
  -1.19911349836615      -0.400348235606683      -0.603956397600425     
   1.24970329643054      -0.736069584009992       -1.50460326546447     
 -0.361351369332258       0.718079240321045      -0.390916636136579     
 -0.152155188075585       6.168357981191901E-002  0.963350119531089     
   1.08446648362739       0.549530369774172       0.786615326645237     
 -0.492639609353211        1.75901624671382      -0.398606631124037     
  0.224797029619925      -8.996979064591547E-002 -0.429835844090044     
 -0.266432777255330       0.485727502869297       -2.28479503601162     
 -0.998639284860831       0.836768285267134       0.610251087637288     
  0.245795262786862      -0.138879835346501       0.352419887425792     
  0.599965178620091      -4.271775699095957E-002  0.637776123685508     
 -0.385392225764037       0.288116786371494      -0.337326678474637     
 -0.111507065430454       0.137537829535447       0.350974169634876     
 -0.280520321437033       0.240063449769126      -0.772243198555909     
  0.472846078177530       6.905170054668675E-002  0.574150114006239     
 -0.507130125206655      -0.285084233908896      -7.605783012116964E-002
   1.29279457102563       -1.32824498124154       0.871660174175532     
  0.538465018254571       0.460442017610587       8.523489817491507E-002
 -0.189377358547852       0.426891189638131       0.713253663062103     
  0.324018989599596       0.305332638202210      -0.733460256898683     
  -1.10864975200437      -0.176203253831938      -0.415573324520856     
  -1.59126905029150       -1.07052372927584       0.192615400706588     
  0.171944612015478      -0.374380894907646       0.876109629147145     
 -0.533613484206089       9.633087965466682E-002  0.602050622788184     
 -0.262787065645183       -1.28376021317139      -0.559506425504199     
 -6.171787534078502E-002 -0.315196627531145       0.571214695673217     
  0.864812891120300       0.585230134140078       0.227715568865248     
 -0.352663330422444       0.821467891931898       0.354745893655010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4775539334289       -37.9103694065836       -30.5199905982170     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.8878363889668       -2.97048507683114       -9.65180428540859     
**************************************************
     Configuration num.   1115
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.707447535977949E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99196580654415       0.306023914013356       0.161504221320303     
  5.295091735686690E-002   7.98481627303597      -0.264177919317497     
 -3.789536325871965E-002 -4.332159463429169E-002   8.06218193231664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36089929059940        5.77586282334371        3.06065154385685     
   3.40099320165435        5.58555502839918        2.83629461438780     
   7.55804273972277        1.86688676653912        3.23983195396044     
   7.41783801435233        5.90938469526619        7.24725183645171     
   3.54567072081438        1.51354315050793        3.29458290964819     
   3.41892169590390        5.79240058448298        7.02122045583121     
   7.31833957953724        1.81149169380771        7.23278825750398     
   3.28465663471948        1.78427478295306        7.10363180927536     
   1.53211163575909        7.52618898488680        5.09903627849128     
   5.31712116669423        7.75443389658797        5.14653048789379     
   1.48004290405247        3.67544500011936        5.09941025627596     
   5.49384624311408        3.87915985564954        4.97996548275643     
   1.49389452272144        7.62792510855439        1.00605417216435     
   5.35161773423835        7.82898621516918       0.940852405225289     
   1.39021251625253        3.62760796702695        1.19775620728095     
   5.42368768437551        3.78388007825942       0.976423767732995     
  0.955585426669417        7.25069007219468        3.14606347177844     
   1.38150334174751        5.61391429065323        5.44217393109185     
   7.53897499895502        7.85429993375447        5.64776267187951     
   5.43252887020744       0.218886677232082        3.11065717077196     
   5.58035770219204        5.68119508109155        4.63374309622923     
   3.54452975253879        7.60601142726914        4.94843335424362     
   1.60715580652951        4.12361521321764        3.04269000175995     
   1.75832033463281        1.76007872132016        5.20554083322697     
   7.41148627440499        3.70215774947489        4.68474096036790     
   4.98144617648984        3.44841344598087        3.02062273844414     
   5.20408060505761        1.90879216029607        5.44944345494561     
   3.36077057855002        4.16152384428164        5.52065728558296     
   1.90779210212084        7.80709854298621        7.08351929130627     
   1.04318613453675        5.39739184110464       0.866330948955039     
   7.47796495545478        7.86820252131773       0.645521268295453     
   5.34697894704238        7.29806989658263        7.13579093859950     
   5.65390072308054        5.76311966844952        1.47297058845478     
   3.37229831999682        7.45012484058405        1.31405931856516     
  0.993350015378668        2.94917952381254        7.54242363815166     
   1.62606159303228        1.78538959552092        1.83933801596902     
   7.32997660742540        3.63454510172703        1.62782899238149     
   5.71993805069268        4.22137180660703        7.11008995927804     
   5.10142885461069        1.84277889857896       0.526637660547308     
   3.36170707674479        3.81560200901943       0.865633879518867     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.465875748778     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.776181484283723      -0.124961166853950       0.238418331195102     
  0.631064719749340      -0.616237364069083       0.953972701035265     
 -0.507305045160495      -0.237014444132006       8.788068484838552E-002
  1.829972543966537E-002  4.385640018219897E-002 -0.317844332397935     
 -0.371730550315425        1.23614994318715       2.321489275547192E-002
  8.772775521576155E-002 -0.256548744353409       0.506143269599424     
 -0.806840441058540      -0.270911612672350       0.238813931995716     
 -0.276698809686488       0.818064092646413       0.189408656485704     
  -1.17890299933764       0.840938133398029      -0.434395207957047     
   3.60082656872701       0.100440217117938      -0.438110564182455     
 -0.189561421627530       0.914155808512021      -5.659270589074895E-002
  -1.54436515938881       -1.50835607706794        1.19510308623015     
  -1.46910546521922      -6.079283498428004E-002 -0.188495754006112     
   1.21457197639705      -0.424721903218542       0.109184892502105     
 -9.582279865108867E-002  -1.44309246747970       0.447436343364793     
 -0.557540086291684       6.265718207641797E-002  0.937187354186225     
   1.10141727871388        1.01933337505608      -0.412121941076574     
 -0.776188299934796       -1.80122055062459       0.819791472224079     
 -0.485372003118395       0.679207559222755      -0.563523502633089     
   1.11649572657369       6.551526589627064E-002 -0.186137134073221     
 -0.429890385909859        1.52868942080394       3.352511874400864E-002
  -2.60524231963625      -0.411724654155535      -0.908382855781470     
  0.314748530706854       5.442300852952382E-002 -7.150782468041136E-002
 -0.335435817244848       5.781546907709884E-002  -1.20036198204293     
   1.35779328291651      -0.155389188042467       0.768563644227442     
 -0.204976349618279      -9.711065723883577E-002 -0.148265658696521     
  0.224890767146247      -0.270408347150672      -1.197593346422892E-002
  0.339578403399649       -1.80770662543339      -0.721656551371309     
 -0.314843187280827       3.219392178229011E-002 -0.130508040684433     
  0.535789596064125        1.44827378105823      -0.762595700341501     
  9.917224425811801E-002   1.35453570367076       0.736273002549853     
 -0.985350831304168      -0.101590917960781       0.479795631407671     
 -0.965798439756524      -0.374844028954105      -0.814149354435373     
  0.603635823129921      -3.665597046855811E-002  0.110442205505794     
  0.737215403901006       0.615674378915202       -1.14997388375810     
 -0.268683566967660       -1.07984079966910      -0.145196019271514     
  0.658460263956197      -0.467078563299146      -3.915104194948948E-002
  0.161549316188763      -0.306645784610007       0.645255401668889     
   1.26154712596230      -0.100433336243069       0.775172278865804     
 -0.464466987314684        1.09489933314599      -0.613474935372166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.58047446524254        2.20814394848301       -2.22210504153415     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.5407770437180        19.2329334650373       -7.69941686273121     
**************************************************
     Configuration num.   1116
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.707447535977949E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99328660749029       0.301497659644664       0.159016099825673     
  5.297418673289073E-002   7.98220772390954      -0.272786746560825     
 -3.786230481382569E-002 -4.328380255563462E-002   8.05514879754234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38083029783127        5.77887700924822        3.04847668492861     
   3.39857594769307        5.58413706763019        2.81357099380036     
   7.56477567933615        1.87541092562151        3.24781069868183     
   7.40500901556643        5.89823273307020        7.22652483693522     
   3.52594819848644        1.52113387838714        3.29898597026029     
   3.42081630374813        5.77831713408627        7.00996441048985     
   7.33500079728769        1.79841682326487        7.23969089837095     
   3.29002603392117        1.78151891350792        7.08934046278685     
   1.52675572177380        7.53144988200464        5.06806968860925     
   5.30814903603845        7.73536715103724        5.11440997182529     
   1.45336374372640        3.65135540151471        5.07483583497092     
   5.49295685836227        3.88445789485611        5.00294714992344     
   1.49141515350103        7.60900714038764        1.01021170635669     
   5.32630060080764        7.80468235103390       0.966376595285186     
   1.38199867950903        3.61519453592227        1.21688955676030     
   5.41793226595141        3.77665387876351       0.968193520781119     
  0.992333814319750        7.25678886757811        3.11529802596352     
   1.44545095841919        5.62357004560368        5.45844163150516     
   7.51276465859068        7.86738965596450        5.61088392975134     
   5.44251705355485       0.240217794551240        3.12433628671174     
   5.51900522894514        5.65369974771955        4.61148283213497     
   3.56368698460610        7.59215613661512        4.90352749089349     
   1.59314162610898        4.17209182240877        3.07194939441382     
   1.73772457618196        1.77042279963117        5.17390697693477     
   7.40193037746665        3.67129107336980        4.68379795913280     
   4.96272180342555        3.44101075189940        3.01210708304602     
   5.14967900762263        1.89946109888749        5.41926788027458     
   3.35404725267062        4.12518921428076        5.53107501489322     
   1.84816787246987        7.85139690057495        7.11461096454216     
   1.01638911891900        5.36875723129619       0.856840338017983     
   7.46659935678142        7.89780368651431       0.625024762452974     
   5.28759087589975        7.25434442573273        7.11121563875717     
   5.67363869852489        5.83954463526184        1.47970619891089     
   3.39480630206396        7.43552823136826        1.31942580804624     
  0.991682111231588        2.93360528284259        7.56754230877886     
   1.63426336942285        1.78786836179179        1.81212340039462     
   7.34314197503735        3.59915342636730        1.65564880363299     
   5.69716220761831        4.19518501812009        7.02995372724594     
   5.10447311337386        1.82345029132274       0.519157227236126     
   3.34177619189673        3.82661292956812       0.855001366931047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.361800282117     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.545219723293805      -0.167153844945737       0.331019095064500     
  0.758667992588519      -0.713053050048463        1.23157635097441     
 -0.635893762440629      -0.526170286732865      -7.752514880982081E-002
  7.573006934941814E-002  0.309192762532149      -0.228138489372300     
 -0.159176572061809        1.31190973527661      -3.435526887445793E-002
 -0.257656151273874      -0.412662725236384       0.408481121036146     
 -0.832556056069593      -0.427766031955582       0.311486324129987     
 -0.345982985869615       0.930713643125184       0.319363957038941     
  -1.08308933441221       0.690701277145289      -0.177236351246023     
   3.64904928313365       0.244228421743282      -0.113017337285037     
  0.198538439154889        1.47519331860683       0.254589888046288     
  -2.00975237894266       -2.05180044298369       0.747057688310675     
  -1.41158413770837       0.153540626502581      -0.220097493924801     
   1.59858800070557      -0.111486200182187      -0.377143850516500     
 -2.195710549514650E-002  -1.39237649862962       0.272116744003228     
 -0.426777345389856      -4.622461310324123E-002  0.796870052512549     
  0.989472020021694       0.864421339251325      -0.374234963124345     
  -1.17253606734404       -1.44695364681312       0.746831738313608     
  -1.40764550436582       0.361633254108639      -0.580323505372924     
   1.06502017054475      -1.553584752866523E-002 -5.062344089732582E-002
 -3.115311419347590E-002   1.93279280352827      -0.170400977845372     
  -1.92110010171878      -0.185162813652587      -0.684803291159282     
  0.212006822172653      -0.270377851831016      -0.499971541344208     
 -0.290908356140761      -0.571236900049138       -1.06847950458401     
   1.37093732030333       0.190452680029374       0.851064934983183     
 -0.144317236520612       4.364327515048818E-002  0.447140377673025     
  0.350984812961651      -0.397943516663315       8.307787498759241E-002
  0.211784067363868       -1.92100387286163      -0.737935010335494     
 -3.249831504412549E-002 -0.161173595870268      -0.691444888013061     
  0.372089369459757        1.69000322575285      -0.749781795049071     
 -3.484163336663740E-002   1.00701486126155       0.697757645152184     
 -0.655906686901237       0.141990504275517       0.372627043068510     
 -0.856638017453704      -0.945786841102340      -0.954031181968075     
  0.223344535859412       4.484057507626633E-002  2.648028822662952E-002
  0.702691093116935       0.676060221014056       -1.34624375906634     
 -0.180288216449299       -1.04606324239519       0.228214423418721     
  0.679690535291788      -0.148962491521829      -4.657821947864255E-002
  0.403535282712672       4.136544893730982E-003  0.752394822979737     
   1.11616953444223      -0.181042584585997       0.793291901244423     
 -0.597644487489848        1.07638640992472      -0.479627376365796     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.13523399839295        4.94226450039602       -4.91105606631446     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -33.1130035102567        15.9589668070310       -9.84597220466621     
**************************************************
     Configuration num.   1117
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.707447535977949E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99444952191225       0.294457813830180       0.157301067728067     
  5.299502776533224E-002   7.98089472748680      -0.279076515505011     
 -3.783275465254060E-002 -4.325002111119169E-002   8.04886204486474     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40138439211493        5.77979062391935        3.04085327185373     
   3.39780809647203        5.58039167578420        2.79495482020558     
   7.56762022193146        1.88062845734534        3.25805472436031     
   7.39175353100230        5.88564655269440        7.20889577701696     
   3.50710468560148        1.52971992925245        3.30444905361398     
   3.42287780236678        5.76256383633325        7.00059623958993     
   7.35082774086403        1.78250023994385        7.24825338913759     
   3.29450369136347        1.77872007420686        7.07743073077101     
   1.51603354439546        7.54083872348022        5.04136996106344     
   5.31664905623386        7.71874750997640        5.08212745083253     
   1.42737548335971        3.63451933716936        5.05354477511015     
   5.48572687892401        3.88162330071738        5.03078264551652     
   1.48395658276787        7.59141154174290        1.01477483868286     
   5.30813966659138        7.78121047543286       0.994049268188798     
   1.37484031289620        3.59643848815093        1.24010736937201     
   5.40804661503269        3.76661386904256       0.966591180375980     
   1.04059995530363        7.27435519204611        3.07488396086789     
   1.49533247565894        5.62500675608952        5.48000321806142     
   7.47231577457616        7.88524703942694        5.56604636303192     
   5.46600222543453       0.260201411535042        3.13790452211128     
   5.45749695404563        5.65053136183769        4.59333409869412     
   3.54393761892157        7.57452643806422        4.85301334559450     
   1.58338209901529        4.21068068789161        3.09244880212369     
   1.70399520061256        1.77071926257934        5.12637631562980     
   7.41388577702994        3.64148027093572        4.69271997165531     
   4.94222193999826        3.43598503898322        3.01571672551478     
   5.09807912793547        1.88339982108952        5.39197361384956     
   3.35195197874381        4.05767037356466        5.53094140401809     
   1.79094579295804        7.89816163708725        7.13973862326820     
  0.992812541404458        5.36215208386580       0.844346722178683     
   7.46297244736658        7.94411922953291       0.618905040687912     
   5.22500100042026        7.21450598130072        7.09651018218416     
   5.68110842789482        5.90566756155820        1.47082954442947     
   3.40853354623470        7.42531570960216        1.32644048894660     
  0.999553846057443        2.92972143380828        7.57347641191251     
   1.63778792117082        1.77560129093908        1.78856890035332     
   7.36028121057219        3.55969383548824        1.67952456689444     
   5.68129669397367        4.16865025079949        6.95982923986149     
   5.12492662968341        1.79613129336819       0.522898189280425     
   3.31919346484428        3.85309227665119       0.836929690061676     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.608993586626     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.251694282034093      -8.059875562838512E-002  0.348835863268534     
  0.904164540645808      -0.658983351378068        1.51535010880427     
 -0.735762027965865       -1.00538269049676      -0.149643417302985     
  0.121845654132336       0.566962798158831      -0.128296186458357     
  8.057964968723551E-002   1.15622737149207       2.680786088342310E-002
 -0.570622633879590      -0.575235919044804       0.186364189862827     
 -0.838808463646487      -0.432175690619638       0.408113502752108     
 -0.302392218972372       0.894909133118212       0.385229632870589     
 -0.968303285252134       0.519400339879525       3.753329810428599E-002
   2.79087185454229       0.333876877984678      -8.759499942351315E-002
  0.548332979911335        1.65817075411832       0.582129280556191     
  -2.17479580357693       -2.16765851654590       5.444055391332943E-002
  -1.28178142086894       0.341831855685234      -0.298659045820735     
   1.95645891899326       0.388068977817217      -0.849818733886566     
 -2.978328520489599E-002 -0.994695010887911      -0.247323041755685     
 -0.243810767314891      -0.162758813883259       0.805567071304927     
  0.676514835826504       0.573476686380111      -0.302602022554357     
  -1.50425551197090       -1.05853160347569       0.615388066853093     
  -1.35969764035811      -2.075392351913398E-002 -0.606455998646928     
  0.922685471755569      -6.709899256885679E-002 -0.195734528323328     
  0.341425584949419        1.78914271832285      -0.231077641969147     
  -1.19245782820621      -2.164363212375387E-002 -0.508003345075912     
  6.174906617756910E-002 -0.518407316391233      -0.826523980172802     
 -0.244062197766874      -0.960237325755270      -0.842072350738321     
  0.918552397568346       0.620578186025802       0.955255819301480     
  9.381549160861389E-004  0.237468137296871        1.13775339981650     
  0.515976552245218      -0.467797047331314       0.202357928947790     
  5.871629585006722E-002  -1.71408248345258      -0.617528366205979     
  0.155951685336867      -0.309191150731348      -0.962302539751110     
  0.238305725127645        1.54404623587511      -0.607151626395937     
 -5.723311842497791E-002  0.553648275286668       0.640192071341938     
 -0.122441013053047       0.344191175335966       0.554387637566633     
 -0.579393563873410       -1.03270676954849      -0.793221913483706     
 -0.228698711514339       0.125685652789518      -8.964673295092004E-002
  0.610086550725318       0.729848640441118       -1.30747128280056     
 -9.992919914787163E-002 -0.880737283272971       0.446501683838138     
  0.369571379191465       0.295935246962316      -0.248881162693740     
  0.610899888988236       0.249342449290070       0.633169586180716     
  0.703605775429737      -0.712088569326323       0.675473711877623     
 -0.291726962021039       0.922380473706206      -0.329997559276383     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.86710357137409        9.77739718093146       -5.58203392447885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.9282674232771        13.7105967723274       -13.4565041410050     
**************************************************
     Configuration num.   1118
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.765217921690418E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05002787316788      -0.124535664643846       0.446232284563750     
  5.276257584086811E-002   8.20796160408597       8.597649910084190E-002
 -3.736203027957553E-002 -4.271189378544724E-002   7.94871613747712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97663250934065        5.45047297754739        3.70413785025202     
   2.90033295039764        5.56359863796310        3.77017176979657     
   7.29563271380812        1.47190283069264        3.82048296781789     
   7.18515820438223        5.47540889057056        7.98990108937553     
   3.23671225762853        1.62988034817212        3.63899596368705     
   3.26346499566271        5.61283537332855        7.68196637981120     
   7.00412323325318        1.30867576022281        7.63950457827761     
   3.16386384312835        1.45855477530239        7.67942802066440     
   1.15614864837547        7.70174282281414        5.47260797813660     
   5.12838645692638        7.48840953869826        5.71110145009302     
   1.05315610046251        3.49229187880171        5.53957317344156     
   5.08531400683379        3.51379568026916        5.66173139763081     
   1.23979389312141        7.68435018855675        1.45187508939586     
   5.17082151398397        7.60697107791260        1.86473966799463     
   1.03941282268131        3.52140430066920        1.54724418159898     
   5.13355234085321        3.39615600040591        1.67655507437405     
  0.776478577772537        7.34430711796343        3.56781659245921     
   1.68549504120570        5.32958756050916        5.86468149212197     
   7.28716813072693        7.31983345781633        6.40336398524833     
   5.54901201204799        7.95837163476781        3.79869342006627     
   4.71711391592426        5.60547417888803        5.38832524838944     
   2.81996771638991       7.760292874020049E-002   5.01701936994467     
   1.20704746892210        4.02028024267952        3.54795539534930     
  0.701208689046136        1.69481962815910        5.22840546350992     
   6.99825808441050        3.77831533114852        5.54780389809600     
   4.81660636068136        3.60031196026452        3.56778518015183     
   5.70627620792590        1.48067444641818        5.79627638936693     
   3.27987010056967        3.01544084843897        5.96206241589543     
   1.69942960050383        7.55395920301757        7.38596765275441     
  0.701130329271928        5.84653132525211        1.42171963746000     
   7.21214314687800        7.86878344414156        1.45835812819132     
   4.69482409511641        7.44512331823390        7.53887568267302     
   5.64598823655167        5.42150094714110        1.81317117433495     
   3.29443869855129        7.46157404781077        2.01242893143384     
  0.545733673930859        3.35124029484447        7.55238676207725     
   1.59278313275579        1.42044407441367        1.85042308287935     
   7.20108653550537        3.05298605532425        2.10893946751418     
   5.38228000934041        3.66654919834967        7.69002993305649     
   4.77026004375271        1.49061141682346        1.57672215842527     
   2.91044467582791        4.14391368119371        1.43817474309722     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.897035122558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.939409885884400       0.141502428752767        1.00653429732996     
  0.210168878207426       0.548546235490686       -1.04843036229166     
 -0.568884598476336      -0.995948218457057       0.430028810203061     
  0.691448794336637       1.014002473967328E-002  -1.11195001956649     
 -3.178096880948460E-002  0.264301803543089      -0.871738854131312     
 -0.912427345864478      -0.440535601688710      -0.399558325940939     
  0.546038797574377       0.453366787745241       0.194631818619725     
 -0.351944097280047      -0.829899162880109      -0.378647943865881     
  -1.42717942170278      -0.476976119752229       0.505990616192970     
  0.994324603562360        1.60540067673668       -1.15092353219540     
  0.131932468513487        1.74070925642291       0.677921668682402     
   1.46948446391383      -0.237327089338783       0.424730234355470     
 -0.741487578476623      -0.128825097495683        1.39379067623142     
  0.927475347383455       0.169347982352388      -0.512128760369820     
  0.613416389219619       0.975193017400627      -0.281538839283706     
  0.271298983327029        1.88630482075702      -0.147241778347162     
 -0.181900465485928       0.139843540125794       6.811646278655592E-002
 -0.399487848305045      -0.139187014324354      -0.323706143769688     
  0.351164001521627      -0.266092847124774      -0.255799884886946     
 -7.847361253314667E-003 -0.750006282551125       0.509916144581376     
  7.754877266397563E-002  0.515982375550757       0.382272859672557     
   1.47636043886279       -1.60318996854773        1.03215525088859     
 -0.263267201321006       -1.24449312719345      -5.606555742142928E-002
 -0.184723868242114      -0.445088615403659       6.056334904861158E-002
 -0.161523721718742       0.718291326005262      -0.622851553026951     
 -0.262204476002300      -0.723642027177399       0.546057256240601     
  -1.38312651586576      -0.910269709361887      -0.365252676006026     
 -0.754883941807683      -6.342679530785512E-002 -0.411041655338203     
  1.332911095550477E-002   1.26463953055486        1.09587999655726     
  0.196015897462112      -0.733268520609323      -0.483443935529942     
 -0.826087292545670       0.203557035066053       0.251823706551203     
  0.278622068631612       0.623618461676055       0.940544322396242     
 -0.750595458090371       0.507022633419915      -0.229046656001805     
 -0.306379517439625      -0.921916940337053      -1.143812733599664E-002
  0.799562122707065      -0.310481284493696      -0.741185918817476     
 -0.396143093771610       0.162285091445418      -0.827659270063802     
  0.108435948187434       0.226048147105498       0.568460581725874     
 -0.362985826775291      -0.339253401299589       0.775382346550056     
  1.194918838675484E-002  0.582580760241090      -0.623535379465374     
  0.188041461441240       -1.17194955347691      -2.531570207245976E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9680903311258       -48.1908866166550       -31.8109629255717     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.22151936338025       -17.0507862304327       -18.4356606947308     
**************************************************
     Configuration num.   1119
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.765217921690418E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02927379723939      -0.273253986448985       0.174717679842859     
  5.051024644518658E-002   7.90356043735344       0.146139556680307     
 -3.837360136810677E-002 -4.386831158860812E-002   8.16392637595228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90911749029348        5.02766220268364        4.69597156473505     
   2.80599351754846        5.42780278376160        4.67502084764083     
   6.80145341470952        1.14111979668971        4.52974997784651     
   7.16468942201354        5.11709735665548       0.701894250137176     
   2.92178639978995        1.33661433535287        4.75661530122565     
   3.02950571482844        5.39185017436533       0.425427176665883     
   6.79754293079898        1.27666984873819       0.762071116904130     
   2.84443618880689        1.61690737304458       0.553426348864614     
  0.668226991175211        7.47048703168534        6.59229637864970     
   4.88455779450266        7.24617089069468        6.74195646901819     
  0.800155384603411        3.42605320903049        6.63822318849729     
   4.90253256176046        3.33203595117897        6.87750214761782     
  0.992563477144270        7.45597518313552        2.66335624715873     
   5.01885285269122        7.25667905484435        2.67039730561885     
  0.940181649976085        3.52711181599745        2.41344518603922     
   4.81433163929163        3.39143744927938        2.58213812700750     
  0.782067989964287      -1.756012403456470E-002   4.33758651550142     
  0.933097386800445        5.42586820513332        6.27809925280859     
   6.87355191265560        7.36515178447168        7.05223924060201     
   5.31995509468642        7.08045598676283        4.83235739924235     
   5.12522670935597        5.24994754824100        6.93951870100388     
   2.71982925184076        7.48017498696257        6.50134206037252     
   1.16372455485553        3.07746792881462        4.91761618432612     
  0.751530061463376        1.28860882591406        7.49306941408163     
   6.82075108203068        3.33413946626544        6.30740927788192     
   4.54856797616593        3.67138060421656        4.51056420385559     
   4.74932930076999        1.32297419944943        6.50998779170579     
   2.96969848589091        3.36743151652472        7.31265486907527     
   1.03062652364608        6.81033044648009       0.781964746866220     
  0.975289593741769        5.53163918623268        3.21516045762941     
   6.99163597589946        7.38559938161442        2.59919058575473     
   4.40210116457421        7.72964672600681       0.876699574133880     
   5.34393813222744        5.38204121559648        2.36860169834092     
   3.21253157896113        7.02185540876778        3.07294238840625     
  0.677648457815364        3.72714514067046       0.459645386403061     
   1.00466359150570        1.44142655501161        2.21127992405634     
   6.92148776666556        3.01652063463519        2.96180869722783     
   5.34185724393039        3.07707712724519       0.704413762220853     
   4.64881508305337        1.32478699618728        2.84539241953076     
   2.72889926469313        3.71824106999513        2.33545293713362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.034862381872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.621816747869901       0.335833771088401      -2.814280659939658E-002
  0.325199612123385      -0.500759771391437       1.770828984461442E-002
 -4.764112123702569E-002  0.392526335707899       0.241703710996847     
  -1.12033188754896        1.41712488558493      -0.304753865239952     
  0.292462600442988       0.205088749346640      -0.854266304455583     
 -0.644093617021850        1.28658056164799       0.974018622982331     
  0.890024198950697      -0.687672854507684      -0.278896705598071     
 -0.345313519447988       -1.38103065522504       0.671888970798520     
   2.12719609048297       0.112997774766487        1.49285949045801     
 -2.464750704566854E-002  0.320064731902526       0.967046008231262     
 -2.774122306448569E-002 -0.296896017771055        1.37298554420616     
  0.598344496522829      -0.784188377327367       -1.59847103159203     
  0.279843993269083       -1.11208675323017      -0.721945839010985     
 -0.882292742189733       0.291543061752360       0.960766577292881     
  -1.92867690386589      -0.586568760485590        2.02187965180466     
  0.613508590833081      -0.127331590547217        1.09086794027456     
 -0.502907647754771       0.325840094014642        1.69114604169524     
 -0.569785031161103       0.499566258259352       0.266996288379489     
  0.490500905317265      -0.237412448334147       0.432131271305174     
  0.230680426091902      -0.164635254311803       -1.93861421752320     
  -1.00819750205396       0.927213171014053       0.832674619844606     
 -8.287856713994135E-002 -0.593745694045961      -8.384496817624186E-002
  0.630320991354490      -0.702380591698207       -1.15548042454238     
  0.126328670275745       0.583666076640333       -1.82269506565148     
  6.336713990419028E-002 -0.897279955702191       0.510541388375798     
 -0.211416139665379      -9.514181572242052E-002 -9.791697295446548E-002
  8.754516041169756E-002  0.560264392533581      -0.408991296323813     
 -9.564177727993460E-002  0.714043577201342       -1.05643686188443     
  0.666288966223871      -0.336160082325921      -1.380906845021750E-002
  -1.45217616376158      -0.853643651645894      -0.401226224942675     
  -1.24064034194905       0.631173702068685      -0.351565500830239     
   1.29188714730072       -1.16362672490019      -0.846040978047139     
 -0.230075345506985      -0.818594133366364      -0.455314014986431     
  -1.14792049478906       0.294773113329550       5.982609270030908E-002
 -0.434404853399439       0.297403956362415      -0.966844571011801     
  0.471139825461483       0.898982516254060      -0.374738603152951     
  0.931161612175461       0.462921530614801       2.727176904870715E-002
 -0.444290219721357       0.402183569223640       0.453345852564760     
  0.373634686458291       0.458917861603809       0.573697637811467     
   2.55984122916856      -7.655785461406009E-002 -0.888014548663442     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6837571710136       -14.8235181090142       -13.8155716046621     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4884617529460       -21.6549129333007       -4.67998219683453     
**************************************************
     Configuration num.   1120
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.765217921690418E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02859479963517      -0.280004888358319       0.168817950475546     
  5.049469050497356E-002   7.89710334994795       0.140509562387510     
 -3.838661411820988E-002 -4.388318763244368E-002   8.16669481910045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90639766682812        5.00341134713684        4.68296582392939     
   2.78106029413003        5.43040769142929        4.65136519437880     
   6.80366170239791        1.13193294352297        4.52755147430325     
   7.16470088715190        5.09865443493246       0.703092742146169     
   2.93638540071430        1.34744721337215        4.75372830435968     
   3.02367311133794        5.37538992473740       0.436520061175880     
   6.79496874129347        1.27222197635147       0.762902523217192     
   2.84895244252095        1.62040582788455       0.563814367833854     
  0.678059915679435        7.46156865398429        6.60468832705419     
   4.91519500904662        7.24088506519983        6.72252631921720     
  0.788395743581639        3.39485824762527        6.65482649680274     
   4.91519006871460        3.31261045763295        6.88138439507978     
  0.991398476510285        7.45169168810143        2.67574006814703     
   5.04255960020801        7.25229426504484        2.69077997560364     
  0.951021652635723        3.50728709068070        2.41758354243717     
   4.82500534507119        3.36700574227402        2.57991632273835     
  0.832139358048605        7.83167177966754        4.51871175445631     
  0.897007299058850        5.49676414850564        6.31768788450203     
   6.84442871477136        7.35891702149905        7.07235881755260     
   5.28736661847754        7.03053260206789        4.82641088699929     
   5.15081049927298        5.28069713733906        6.97329768494678     
   2.71175520125290        7.44456649480638        6.50296350626429     
   1.16713964056933        3.05092826741722        4.89817120869039     
  0.767726987053141        1.27731348766524        7.50388039788544     
   6.82051145041948        3.31970165572361        6.32255549977719     
   4.50249688050445        3.69207787445999        4.50518331899578     
   4.72312343589309        1.34457806305135        6.46522920221620     
   2.95661746087292        3.33904909665325        7.29407212557849     
   1.02215837319913        6.80863469029953       0.803234306449699     
  0.978152481983966        5.52062923902738        3.22767265992392     
   6.98827318761165        7.42932613857397        2.63493061906914     
   4.42694427644541        7.68284675758865       0.884650405616762     
   5.33705682817274        5.36184114442641        2.40055411883598     
   3.21297335458621        7.00377976350471        3.11500230430012     
  0.648135792742600        3.69431133171622       0.483037547981564     
  0.923176343263631        1.43352277159715        2.18726617442006     
   6.90836975092894        3.02251317254646        2.90545828096022     
   5.29095695186025        3.09721677451336       0.679557790175766     
   4.66178425645052        1.31593237984099        2.78292988004725     
   2.74549268417064        3.71346166311701        2.32790083299218     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.112533094099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.620299137129909       0.523457496047919       8.550703061651604E-002
  0.460396889022218      -0.567288819050547       0.679669716484141     
  0.219713457907999       0.262055854761889       0.150849016120052     
  -1.19934985334030        1.49743183324231      -0.375179618661056     
  8.401714807762871E-002 -1.817104203329883E-002 -0.647533930499126     
 -0.435816938217047        1.43932520344113       0.734597156515432     
  0.922000707142420      -0.625670603193666      -0.249921650292145     
 -0.301108168732973       -1.66308176734755       0.585673621995119     
   1.81277942421899       8.110576643063383E-002   1.61272706779700     
 -0.477796959242977       0.284258303340764        1.27760302253477     
  0.192841502716392      -0.159424418205351       0.917264117999255     
  0.207386007934509      -8.040102372523085E-002  -1.71346425951833     
  0.236623947718657       -1.16135901153541      -0.586837498102671     
  -1.46004902757394      -0.121864742539734       0.778176753190762     
  -2.02475319697653      -0.479793423050174        2.09700180390976     
  0.424008349516498       0.263683648242183        1.05021427956627     
 -0.555444719265285       0.705862388417866        1.18362648957540     
 -0.670217157607229      -0.188414951719120       0.128372485884292     
  0.898995733063536       5.126032859954933E-002  0.398912683114678     
  0.538516782778595       9.774104973342168E-002  -2.17640076396512     
  -1.05517868249379       0.294253812429649       0.744727845600595     
  0.326330121095860      -0.333010573537617      -4.463899698862963E-002
  0.342240501721930      -0.510720003073541      -0.706469520401601     
  1.828411006102955E-002  0.502464684055982       -1.81270457783799     
  0.276036013541695      -0.938929496988314       0.378594899199272     
  0.147636768046651      -0.481381905593510      -9.194999939819919E-002
  0.258395413818406       3.789664050508793E-002 -0.355094368113893     
 -0.225279647143095       0.872611756709295       -1.01877746800114     
  0.656096167538781      -0.394986111614519       4.384039114487499E-002
  -1.68346394742700      -0.897976754359063      -0.642840709501789     
  -1.29921283005200       0.321640892602444      -0.338366845986532     
   1.04017290905422      -0.917098782026799      -0.809206545214476     
  1.286361522227104E-002 -0.573504492883111      -0.515846896871458     
 -0.901450343244630       0.759887357341255      -0.410717158015461     
 -0.293865874157120       0.350556314900107       -1.27543984404674     
  0.826565535963951       0.948055938709585      -0.172314380072823     
  0.892456429961687       0.354738775883809       0.365384096703452     
 -0.226391408686535       0.141686367477614       0.708625859024718     
  0.305264867267305       0.557836651314585       0.925685783884443     
   2.32460883615828      -0.238357869929986      -0.930374686914034     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.5949581493587       -14.1713823316823       -12.0381380983886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.9114911450412       -21.1674660215982       -2.06866654373554     
**************************************************
     Configuration num.   1121
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.765217921690418E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86529661250767       1.915664188942031E-002  0.114749610128386     
  5.280349037484425E-002   8.06269977124999      -0.124455692552126     
 -3.853987825746010E-002 -4.405839764009421E-002   8.19930153575872     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.61753137728829        5.67957616841409        4.81988029583466     
   2.72520352836281        5.13493769091734        5.00186992768679     
   6.63757288058432        1.73453129356119        4.89191604561742     
   6.75373878927387        5.80707957315002       0.729079727382068     
   2.59385330167686        1.33763021129727        5.10783840415293     
   2.71998481370471        5.34219249480057       0.962491967430073     
   6.62934694295675        1.38887474911940       0.785464418220419     
   2.78367847764037        1.27460770853680        1.03339487621390     
  0.813640612459434        7.33234724479497        6.91034073575112     
   4.63263186167994        7.43238018477033        6.86088822263333     
  0.857537970475370        3.31418589601402        7.10085191266675     
   4.68584403532459        3.36549686350373        6.99831844822782     
  0.717109105668533        7.35969663020666        2.86301651643088     
   4.61426851911903        7.46522117917636        2.77473096451209     
  0.712233784492585        3.29988660304478        2.82250066698478     
   4.69692389843805        3.28540577011096        2.82421425095267     
  0.472449448629451        7.65380174436393        4.72141904453271     
  0.259538668864408        5.22716321703571        6.48357798005559     
   6.86211086711695        7.44804571526088        7.52241499066555     
   5.30985171321282        7.92553057182659        5.10049982876083     
   4.93494078538151        5.49667859472895        6.37498399737167     
   2.59316916571967        6.80993976050274        6.53297151091134     
   1.09588141347167        3.08554726035282        4.90270224236695     
   1.19645106546571        1.35807323084107        7.31648946618370     
   6.78488540363894        2.82286647013030        6.92593411509215     
   4.79158342073985        2.99851375934579        5.01750360623712     
   4.34657992802432        1.12680187220235        7.36832614545496     
   2.76964787048641        3.80914743971971        6.99978853094410     
   1.07775539952319        7.06064527102695       0.898491274377492     
   1.02764938369458        5.37658756291107        3.16422631848116     
   6.46293993937094        6.78622655656693        2.56892342568441     
   4.47336979510364        7.15177455673123       0.611580969885764     
   4.14672837198708        5.33927891713291        2.98836025149077     
   2.67917563162032        7.80711589657979        2.91418921142043     
  0.699586542812521        3.59922555045358        1.03483548419141     
  5.319803520339656E-002   1.20737106658868        2.58512208934467     
   6.61770741106722        3.68587505176768        3.17861530306178     
   4.87214723766033        3.66089125743200       0.807670916253266     
   4.92596770740962        1.36061864694813        2.59520460768267     
   2.78502369812757        2.88527769529069        2.78787512160681     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.636688637933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.109002120790931      -0.181265461046420      -0.207809778651962     
 -0.424558612680800      -1.783375211360310E-002 -0.943973822385117     
  0.762725860059737       -1.52433135922963      -0.600329826382480     
 -0.736954491890535       -3.75414910061252      -0.933621956504710     
  0.723625858243718      -0.403349644477650      -0.272456591588911     
  0.783252347576659       1.103300130247738E-002  0.527783015149134     
 -0.269964811568064       0.902858586758023      -0.193408795089803     
 -4.973774605133554E-002 -0.588166019622478      -0.184012713736059     
  0.255701160029563      -0.700407454958503      -0.560606731842297     
  0.680644036187165       -1.75402588447537      -0.370194592152394     
  -1.55731108633051       0.514297792038069       -1.04740530430238     
   1.40617109511926       5.005549049165266E-002  0.474030974274101     
  9.524558763316673E-002  1.684441157103410E-002 -0.660145728198489     
  0.136863185267115      -0.894122221015281       0.409931758208263     
  0.362812914701931       0.601033764875631        1.47511655984362     
  0.118188598884613        1.38951826136560       0.461018458630937     
  0.124541650947875       0.406968953405880       0.679401893870533     
   1.04159572903392       0.239294894294644        1.07033934404538     
  3.708957207691624E-002   1.66163876508387      -0.793487926575115     
  -1.03076936625110      -0.771997357309862      -0.888710453386334     
 -0.133942132456279      -9.210611388677743E-002  0.560682971387197     
 -0.485542577312041        1.39552610008503       0.361892892576238     
 -0.238432876834742      -0.715282175259730       -1.16313537449524     
  0.225348562867725      -0.659104552712156      -0.109658435414253     
 -0.402452917843936       0.359833351524736        1.21908978948404     
  -2.28391024069686       0.598305694641545       0.896692795040316     
 -0.695474317003064        2.36342048574179       0.398417150419648     
 -0.386802553621337      -0.656642561345504       0.848913917000887     
  3.613370968307983E-002  0.112501331305632      -0.408964308008684     
  0.204070112056265       0.400379824460297      -0.163140047279094     
  0.386522224156959        1.68218514920599        1.80664453727608     
 -0.481574309473485      -0.341584668485873       0.500734622635416     
  0.129294455406460       0.147572804619506       0.334841483708221     
  0.709876978162721       0.568665895396379       0.637295738676971     
  0.159550481779521       0.175580650847438       -1.40139619221454     
   1.20489411636367       7.711804764549010E-002  0.254421722346998     
  3.998756919415956E-002 -0.211953006336519       0.101607681669107     
 -0.136459518961653      -8.364476370337162E-002  -1.63354296766911     
  0.307567631887469      -0.415340494740915      -0.381707891007634     
 -0.722575195438810       0.109545624391631      -6.375308143601503E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.56186620382284       -14.5216015135839       -12.1268356870500     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.91462722027561        8.06425513779213       -7.80719953465305     
**************************************************
     Configuration num.   1122
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.765217921690418E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85753866334805       1.298089167125062E-002  0.104689048117311     
  5.281563423269071E-002   8.06555875337551      -0.123089511938348     
 -3.853689697602580E-002 -4.405498946941568E-002   8.19866727258644     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.60767093027101        5.69125151280182        4.80784192504359     
   2.72995951440464        5.13334872431715        5.00404265220884     
   6.62697603621251        1.72603576707772        4.88909796528045     
   6.76016703806289        5.81090136557387       0.746442125965875     
   2.58618621251957        1.31807507236398        5.08685612040474     
   2.71422497311701        5.35707368271223       0.972128279477976     
   6.61051355418534        1.39685590676614       0.776487900938795     
   2.76942676845452        1.28049436433522        1.00491634098098     
  0.841524065010750        7.34723232223076        6.90126295073731     
   4.61773922342700        7.39377100066221        6.85247043642008     
  0.846892561435818        3.31114303163795        7.11068579512911     
   4.68263101584309        3.34924134626863        6.98282088140281     
  0.685151768179907        7.40546824431183        2.87834679574959     
   4.60160510998063        7.44019196790863        2.76334568624811     
  0.709495053132534        3.31042144189425        2.84569339929227     
   4.70289711381120        3.25248305804669        2.83613942722414     
  0.481497180242587        7.62437770415808        4.72711879617785     
  0.254256548773574        5.22463597140168        6.47985020567926     
   6.86888656563651        7.44662654339179        7.60545748596492     
   5.29522507172830        7.82107220282176        5.11383710527287     
   4.94627170648644        5.52149854175227        6.34845112548266     
   2.65663036087433        6.84625737178183        6.55971005613487     
   1.03076180105952        3.02002118885884        4.90930877290120     
   1.17246826722518        1.36964346614824        7.31516705707849     
   6.72459457432382        2.84060973665169        6.96014419038588     
   4.79978069847716        2.99040505142149        4.96492200209105     
   4.30726439658477        1.10818047845508        7.37209315639988     
   2.75660179498260        3.79938256069561        6.99520374154409     
   1.05879845493589        7.05850028368027       0.950263669575832     
   1.04279060233570        5.42381359459442        3.17191328689817     
   6.46567745309815        6.79939720892588        2.59532456328650     
   4.39683456407879        7.11809748017518       0.598029001584798     
   4.21180714230313        5.31436856222164        2.98715962300098     
   2.69041564967713        7.80168326456982        2.91973130368704     
  0.683117721534270        3.58103850151042        1.08387521205978     
  6.700622081811605E-002   1.20742851665530        2.60665411301491     
   6.63859795100850        3.63075927612249        3.21073540306701     
   4.84454741108014        3.62842143338672       0.824276014357351     
   4.91876579142028        1.37279970746396        2.53216042559009     
   2.78582472597439        2.92450684181961        2.74861839092772     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.492473059574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.167901918487080      -0.469657691398726      -0.186734941164714     
 -0.425113663498382       0.132533008977528      -0.822230251285613     
  0.821350303555552       -1.61404497903536      -0.278883189692964     
 -0.764502972891853       -4.08110790194927      -0.809977557165914     
  0.646707581140211      -0.314436145661466      -9.732132530250116E-002
  0.770569595207352      -0.231937431135315       0.591348694185465     
 -0.154066676081434        1.09686309026360      -0.192367593670825     
  3.465397091216300E-002 -0.529344237796357      -0.102627046259581     
 -0.110253347853749      -0.765909849836644      -0.160045836792073     
  0.813001146176061       -1.06769741871041       3.604421415186040E-002
  -1.61567432066743       0.735364611119603      -0.983506886339573     
   1.19882539807342       0.138193355334796       0.679001838806145     
  0.605767199907944      -0.527894590464617      -0.955037329338481     
  0.261534698806741      -0.669974468127123       0.356233955036211     
  0.454632806401186       0.405616745010426        1.75347272767940     
  0.105824151501606        1.86127512788418       5.039487914153865E-002
  0.103189397035305       0.739391668546653       0.985007577312513     
   1.22829755824810       0.504376089482712        1.12937861730085     
  0.280761730262391        1.79634185360348       -1.49481002380492     
 -0.656348511978830       0.145953621965159       -1.33977838711805     
 -0.355437376082567      -0.652071430158258       0.755632817677158     
  -1.59693690231390       0.986205692102135      -4.314939855611639E-002
  0.110749171491679      -0.471654030335697       -1.19789774982519     
  0.228160179437102       -1.11435412963160      -0.132899924339352     
 -0.321606287854501       0.190822815223591       0.837523055390499     
  -2.47855549448915       0.510615197758193       0.453321386728351     
 -0.470925614295093        1.97138672665001       9.753241527631661E-002
 -0.150859843647538      -0.546089905590043       0.684651676711478     
  0.171792590850328       0.195518621246806      -0.646362496930968     
  0.185567207649810      -3.712443256235641E-004 -7.008388533482916E-002
  0.426089946369065        1.74269203788205        1.53609383759555     
 -0.143355101903199      -0.317346419661863       0.860432863118787     
 -0.105663147135002       8.811956707177174E-002  0.473950009153657     
  0.361410540374063       0.617952212915564       0.717439009354171     
  9.520542918466245E-002  0.295855874324456       -2.10488487729214     
   1.08806042904086       0.114947555408592       0.285565705774476     
 -0.159669979493287      -3.955841531604738E-002 -5.510261206082601E-002
 -6.661270230793560E-002 -7.039829024326484E-002 -0.868275850460747     
  0.197683574644621      -0.806114009414469      -9.366679142040625E-003
 -0.772426297843903       1.097420138443901E-002  0.263501731663383     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.71302007818424       -9.93149509915867       -4.77190910421198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.40971324356384        4.79495528638844       -6.46926993439425     
**************************************************
     Configuration num.   1123
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.870314488726094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85104764973352       7.304447313314691E-003  9.568930107328810E-002
  5.282675625599519E-002   8.06804458676334      -0.122022347315073     
 -3.853557851224994E-002 -4.405348221499515E-002   8.19838677138780     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59881504232610        5.70232442277330        4.79527654769745     
   2.73470976017705        5.13268915063438        5.00474759571167     
   6.62022967875304        1.71500509805149        4.88738134701345     
   6.76705023935549        5.80788979797306       0.763877017664939     
   2.58035012154100        1.29887374926755        5.06551989300073     
   2.71063679785673        5.37171909520196       0.982629516110623     
   6.59443265752591        1.40709852197443       0.768633317839149     
   2.75478710055859        1.28615087672275       0.977930657346573     
  0.867195826865265        7.35982713648410        6.89053249576383     
   4.60711001793813        7.35383637087930        6.84538736243452     
  0.828774356603536        3.31318433349987        7.11707810615037     
   4.68618401150505        3.33291649904122        6.97251679596931     
  0.655524061953086        7.44938929143401        2.88907169909810     
   4.59019655228774        7.41099070245940        2.75429944738745     
  0.706998165727346        3.32293596506831        2.87834957245814     
   4.71176371124333        3.22726097278645        2.84903357004153     
  0.490671556740834        7.60203324670802        4.74457956101231     
  0.266908969154257        5.22425756106683        6.48973944771014     
   6.86870747915839        7.47172143456390        7.66783318170677     
   5.26977159583840        7.71830968926560        5.10773202384626     
   4.95509850213501        5.54139483752883        6.33651193781045     
   2.71589380995091        6.89724318003689        6.58851887204882     
  0.970301613584242        2.94834257494725        4.90378090672887     
   1.15119280065307        1.37222238048492        7.31196472283824     
   6.66716430493941        2.86603811612512        7.01301223866704     
   4.76581946208044        2.98790507481734        4.92654924603804     
   4.26280458285594        1.11769915248064        7.37859030275895     
   2.73881276294149        3.78375870321534        7.00542207635019     
   1.03988013074009        7.05773066077731       0.999125613073542     
   1.06157828748828        5.47401311956271        3.17754914769573     
   6.46842887175931        6.83945364575217        2.64305093282250     
   4.31876532630316        7.07741911357175       0.597936849205898     
   4.27862903731450        5.29536251882415        2.99080362522300     
   2.71272194717838        7.80367827682697        2.93159569354251     
  0.668669500298204        3.56811207535524        1.09327717539071     
  9.770261541829842E-002   1.20574745327856        2.62886647941764     
   6.65822317786270        3.57422599282639        3.24255602833581     
   4.81394718613760        3.59292551769877       0.831438797622400     
   4.91798315223501        1.36999898668847        2.46734469472726     
   2.77792192305932        2.95935782278512        2.71083361440023     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.438716699959     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.367670948495359      -0.749706812561740      -0.158215736656900     
 -0.395331736498109       0.260178656593979      -0.599277995742959     
  0.688404322998980       -1.57671983383085       1.622406574739543E-002
 -0.711669449741913       -3.82894660567574      -0.527989369605449     
  0.596068287716406      -0.294382942844895       7.141630855947793E-002
  0.567020517530674      -0.599487769391300       0.631330432265683     
  5.140809683747041E-002   1.31589040292364      -7.988210820130887E-002
  3.376564037502269E-002 -0.396566643795479       4.566367763176251E-002
 -0.406668379103711      -0.671435847202849       0.191881904506788     
   1.09917616272446       8.836161267172504E-002  0.556771903054144     
  -1.49492335553323       0.797910314861899      -0.825586315337367     
  0.649488336037572       0.229514144813381       0.835019397580103     
   1.08486704027293       -1.07419651305001      -0.958452397635614     
  0.379821710301436      -0.398468854599841       0.352738452260335     
  0.703786686935706       0.227115957064051        1.11559622470489     
 -0.124359215552245        2.06756722359171      -0.479545566326756     
  5.228849555985052E-002   1.01199310023793        1.11586355244138     
   1.19895321913621       0.748010654838938        1.05182323424531     
  0.369901942603493        1.39492080617297       -1.89973385138201     
 -0.426846217977349        1.00926543509792       -1.50300065122388     
 -0.481557432302590       -1.33049684163081       0.958229058681773     
  -2.75439296860832       0.452581510621009      -0.539542637098812     
  0.336003406013195      -0.132893167914014       -1.04487322686152     
  0.179190376127796       -1.38649782595446      -0.199466377722450     
 -2.972304609020298E-002  1.290331580801727E-002  0.214949170017456     
  -2.21101034517266       0.260473078499749       4.310981492499776E-002
 -6.616044513115199E-002   1.16515301832100      -0.306215470547001     
  3.171097139881317E-002 -0.342145395454640       0.387500676995595     
  0.220023911642266       0.241333329040570      -0.895217423737126     
  0.123333411961737      -0.398980615106540       6.373912184872482E-002
  0.558738503394356        1.45166962963811       0.790861844729482     
  0.345286016920298      -0.147599053710639       0.907222617163742     
 -0.260081266753134      -4.583810578190482E-002  0.583519659370888     
 -3.470123673153856E-002  0.626116777532063       0.759001722708874     
 -2.238336955266889E-002  0.364917839174393       -1.82191627249072     
  0.848963312541108       0.312087829206719       0.270505361400914     
 -0.376024644527567       0.182206049657879      -0.124275549091182     
  6.559917365544937E-002  1.381498166737621E-002 -4.095925714959991E-002
  2.941976315631871E-002 -0.830821471825197       0.454686525244727     
 -0.758073236533646      -1.353917032325635E-002  0.568026110164917     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.80775099218340       -8.28718407162534       -6.28880948621610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.36237270623703        2.27033917884747       -5.09193509454931     
**************************************************
     Configuration num.   1124
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.870314488726094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84514209749381       1.744225878390055E-003  9.034204307402732E-002
  5.284476082198861E-002   8.07217632995696      -0.120145387936139     
 -3.853530677083616E-002 -4.405317156297704E-002   8.19832895880749     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.59122802337026        5.71305422427174        4.78553771658877     
   2.73917260803294        5.13344948329623        5.00596114572471     
   6.61480966460546        1.70267579301454        4.88993406041013     
   6.77396399315802        5.79855143081520       0.782513326088129     
   2.57542572849345        1.28025249687936        5.04534528926058     
   2.70820423331449        5.38642570401485       0.996476214245373     
   6.57986891692556        1.42054976628574       0.764162065934156     
   2.74067786862973        1.29158758052469       0.953427145183155     
  0.892518874409752        7.37104485892449        6.88065290903512     
   4.59975061945788        7.31693334853410        6.84376453752292     
  0.803730194401490        3.32023858436805        7.11973369563553     
   4.69296462686714        3.31843309037614        6.97013497525559     
  0.631129829000425        7.48952102438405        2.89569583218265     
   4.58148316168604        7.38289948433361        2.75119602195952     
  0.706861439224787        3.33677867708518        2.91919529262584     
   4.72134563342898        3.21106778127219        2.86220912215636     
  0.502122551203326        7.59545649954823        4.77509083230880     
  0.301483150802985        5.22401291103974        6.51781448749932     
   6.86606959274510        7.51461075204448        7.70710698671889     
   5.23554281756452        7.62931322947133        5.08579046961320     
   4.95335051284863        5.54361436271257        6.34435428184731     
   2.75756161464664        6.95631079644005        6.61205908196618     
  0.914944154882936        2.87703522243425        4.88321031242736     
   1.13483735814067        1.36484290976093        7.30754747403411     
   6.61276167943540        2.88849070291815        7.07574188932069     
   4.69738713906098        2.98981323602944        4.90298495851963     
   4.21574256166599        1.14212882890127        7.38301007884959     
   2.72015494750031        3.76317369007491        7.02837474822311     
   1.01739367147603        7.05875084281603        1.03776673609254     
   1.08058462184070        5.52323867146051        3.18639620476436     
   6.47434648676473        6.90648808446049        2.70495093494629     
   4.24961522173469        7.03638615153481       0.614669432372101     
   4.34337510794958        5.28477828553068        3.00783839593243     
   2.74721569407162        7.81729475904048        2.94896833892009     
  0.655074594272938        3.56143138183784        1.06815346515448     
  0.137055175677457        1.20841555210647        2.65536384134839     
   6.67333854950113        3.52206619914918        3.27300115830954     
   4.78843367036063        3.56082828389170       0.829988170568498     
   4.91963618811871        1.34924827651830        2.41059332907059     
   2.75897964142181        2.99629339039384        2.68223856178330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.314131406463     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669753735074051       -1.06463686829756      -5.459719572926450E-002
 -0.355563056021416       0.291378459716525      -0.423814877178180     
  0.408806042210276       -1.47860026562835       0.121585090370982     
 -0.573765881622971       -3.17215069951376      -0.337744256536470     
  0.572671598159879      -0.266449606314443       0.195992712137462     
  0.187483961637296       -1.15342805603333       0.664391867233259     
  0.325286749567205        1.45545719549684       0.209237545540317     
 -5.782676341228252E-002 -0.157242297889067       0.325711447658349     
 -0.826734829576057      -0.438779854043376       0.464875204259280     
   1.23339840028815       0.999383111864445       0.964727466362671     
  -1.19338814260224       0.633817178647848      -0.645996353787477     
 -9.264223824297124E-002  0.315815921819658        1.01167351720774     
   1.44418631751405       -1.55984918132162      -0.640346639356135     
  0.579931588906009      -0.101490842913076       0.376492666864412     
  0.986327148523421       6.399239554208119E-002 -0.126546668515511     
 -0.484605945599132        1.94589077904217      -0.880836076518714     
 -3.751222118745958E-002   1.14727886819669       0.938823023298317     
  0.949520315933931       0.644475182687270       0.843876135961240     
 -3.352034471389936E-002  0.560842603738375       -1.98801903957022     
 -0.451042517878908        1.59929116401808       -1.15860576083899     
 -0.439236415559261       -1.69883264691157        1.09389078758732     
  -2.87773469442862      -1.923795351151854E-002 -0.988510156713806     
  0.508109740167725       0.251143263976108      -0.586307755823039     
  9.085847563319649E-002 -0.985956669726224      -0.279662988127897     
  0.390869938395084      -7.253091163189972E-002 -0.509618458020050     
  -1.64336191425700      -4.194603446324056E-002  0.250241653847793     
  0.436033068991621       0.273732256492515      -0.721833489296831     
  0.203018743676675      -0.125700606304339       2.588085128455849E-002
  0.218648251814503       0.263637842741587       -1.09011695201103     
  2.895674863601949E-002 -0.668040063678648       0.215550229702533     
  0.661398102525239       0.971014827006694      -6.591237946347876E-002
  0.945747587869096       0.160132037811280       0.536412119014439     
 -0.357747030410787      -5.305849735586122E-003  0.598390624091482     
 -0.526107692455044       0.585400829969514       0.753381598195487     
 -0.165259583757110       0.435404010008959      -0.941806379933072     
  0.572361121193043       0.505672633766383       0.173221691412867     
 -0.564733457094975       0.428339643117196      -8.346293976884138E-002
  0.171046266370711       0.212665793388171       7.825055220822030E-002
 -0.187521094624516      -0.723156847337453       0.900302046132539     
 -0.715947421077030      -2.362164574337016E-002  0.770614431019308     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.6679087521867       -7.12977044722726       -11.2833205594415     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.11368610999051       0.670225770341319       -4.47368162423602     
**************************************************
     Configuration num.   1125
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.870314488726094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84207344100460      -2.285837501822257E-003  8.534364518821831E-002
  5.285533882722420E-002   8.07660242667318      -0.116268010062234     
 -3.853543314012074E-002 -4.405331602715686E-002   8.19835584370119     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.58932596747244        5.72313322560550        4.77723154933322     
   2.74464755689057        5.13628373588436        5.00678392701132     
   6.61260822979604        1.69028650537367        4.89386389088597     
   6.78133125694336        5.78582871540910       0.799806445768789     
   2.57320562194763        1.26345485917838        5.02584100920490     
   2.70727336147403        5.39859671398611        1.01503385027820     
   6.56824069028356        1.43935668802528       0.759926024312852     
   2.72799364137069        1.29705427627208       0.930575013072010     
  0.917743205613016        7.38039209407937        6.87322959572117     
   4.59638065713171        7.28559213406163        6.84870507370913     
  0.774214891836849        3.33088134663778        7.12022640418617     
   4.70363037122627        3.30691597299350        6.97550819470200     
  0.613409725085317        7.52409084604771        2.90272883588240     
   4.57677800695849        7.35625285635627        2.75219699521628     
  0.712166353114678        3.35004888792386        2.96373340827357     
   4.73186736741744        3.20313998348669        2.87369372102507     
  0.514485204077971        7.60373538487338        4.81910645656298     
  0.353173807817484        5.22841521055296        6.56347836251917     
   6.85592028267833        7.56584791916076        7.72173111162899     
   5.19020990966335        7.56199721950360        5.05209220391499     
   4.94516809463946        5.52306824046430        6.36896147081820     
   2.77891680495434        7.01786912038008        6.62537689923452     
  0.871210835778567        2.81461784342388        4.85394156184458     
   1.12070821619642        1.34765411519169        7.29984056405741     
   6.56915064879743        2.91076373379175        7.13544105715737     
   4.61050463479099        2.98589270504706        4.89263527904691     
   4.17589927418092        1.16965747156407        7.37674798744214     
   2.70315129542030        3.73867995729466        7.05498341379444     
  0.986790852194420        7.06175927865569        1.06561235910305     
   1.10352248444701        5.56518866502187        3.20065711899310     
   6.48642103714228        6.99111443557317        2.76440739022339     
   4.20109200172575        7.00262361153356       0.639510466728588     
   4.40289801450521        5.28448303488815        3.03793720082886     
   2.78363155567939        7.84063089445122        2.98001327774490     
  0.645848660515623        3.55279395460786        1.02073891303332     
  0.179237328096897        1.21618693165168        2.68247094912315     
   6.68377022910088        3.47640926983015        3.30425630757325     
   4.76511205676985        3.53568394126241       0.823298053756271     
   4.92047185040753        1.31022089419308        2.36745079973612     
   2.72781121190687        3.03174125333631        2.66444935427423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.021601487497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.832495821943875       -1.21911391013911       0.117357295832576     
 -0.275319741087570       0.238519131943020      -0.253628806004277     
  0.122571380453959       -1.46806755674774       0.113941378738954     
 -0.373507167999241       -2.38973974669403      -0.329239829900091     
  0.609842168229314      -0.205903405681934       0.352325754480421     
 -0.291439481575539       -1.74974759804650       0.641111742667687     
  0.599499191499038        1.39953892949813       0.578473109350845     
 -0.151580880886661       0.128152807294738       0.595096988772622     
  -1.38375881463137      -0.234284954843711       0.695904854651099     
   1.21060983133860        1.52397478370810        1.05219011899775     
 -0.671609935746136       0.331588941352165      -0.476885512411933     
 -0.990372369137121       0.415362756691141        1.08032522563783     
   1.71249842613328       -1.90114248217976      -0.196795667518518     
  0.810945440795311       0.262813945632528       0.429018616594889     
   1.13965643186541      -5.624238078034099E-002  -1.36525767803278     
 -0.851020467107442        1.57888330968127       -1.14648112372410     
 -0.197009330561903        1.12035876780791       0.392074590399246     
  0.566401872940422       0.476944363757497       0.557661033975850     
 -0.480916052725174      -0.388641252768312       -1.88221178211292     
 -0.519392918587047        1.79402709131537      -0.576956790550600     
 -0.253905371625116       -1.66108934633072        1.07082066453376     
  -2.29196697638807      -0.387801778479287       -1.23687434454489     
  0.632135313168010       0.586516666521572       0.170303547332843     
 -2.306256473609620E-002 -0.343005816960162      -0.309774523095879     
  0.810871595349884      -3.794144565018156E-002  -1.17673343653154     
  -1.00155770927162      -0.232556060326890       0.554495180521797     
  0.870864970654756      -0.335238671879685      -0.956079980822258     
  0.348559915411939       6.106786424466371E-002 -0.259050348573542     
  0.261891714843732       0.257578177409065       -1.11910651333444     
 -0.118039257646169      -0.793156622526237       0.320205695831365     
  0.741872222476744       0.411665708909849      -0.676450067535505     
   1.43563338256819       0.473558917908617       0.124162001590992     
 -0.385167662041971      -4.081908535702468E-004  0.496136367962485     
  -1.06304169947026       0.439765944808662       0.612187145124712     
 -0.334036029230463       0.556017425938533      -8.765828788570010E-002
  0.338751532843191       0.615263955135043       9.446215452887919E-003
 -0.573529126099688       0.699199240523188      -3.279243200183745E-002
  0.231232971535490       0.395910250917177       5.717028334664447E-002
 -0.395131490131196      -0.355467767141488        1.21073080413635     
 -0.659477927086604      -7.672323269214904E-003  0.852845443281745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.0060091518751       -8.47416455977085       -15.5844945105829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.81646373462829       -1.14907069200408       -3.19681583683463     
**************************************************
     Configuration num.   1126
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.870314488726094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92409431291991      -2.381225343231425E-003 -1.811172794350856E-003
  5.242283928166792E-002   8.08688798909556      -9.288830788735387E-003
 -3.797343131651657E-002 -4.341084124715865E-002   8.07879079520303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73770166710618        5.69642466700727        4.80983339770328     
   2.89978717434354        5.18143459413250        5.13503272284997     
   6.48557462117929        1.36763002021133        4.94435708860059     
   6.75518863224096        5.48437289825688       0.931675479955840     
   2.75008734955833       0.960413452729888        4.84388568501448     
   2.63704791696769        5.23520581533532        1.29330005356813     
   6.64651771700784        1.85884637837091       0.810553414377430     
   2.57596781286862        1.43545679397123       0.751346831406044     
  0.561956802288358        7.38492978945162        7.10561199226914     
   4.60135152296987        7.35131559928531        7.01992474852525     
  0.571408323175361        3.52860706976716        6.88512317641108     
   4.55805094691163        3.36310447767590        6.92931161281029     
  0.779672898047468        7.38249659875749        2.71741990408879     
   4.83599442041692        7.57938485588534        2.78280999663207     
  0.540429497322231        3.36359377760441        3.02711793401058     
   4.63198482238084        3.46638426753531        3.02925102550494     
  0.628699320098043        7.76624112592125        4.64695878157883     
  0.188848992235914        5.43376147158461        6.53459923781768     
   6.52263572989997        7.53059355887078        7.09147479876264     
   5.07708706820558        7.86991011338097        4.73182865990268     
   4.53333003490694        5.42538235261471        6.58162044470327     
   2.58112856553593        7.45565489205286        6.63939553615758     
   1.48701493884993        3.11228360799212        4.97832760508165     
  0.550075044036951        1.21665590021530        7.39685787519599     
   6.60994989685169        3.01533915163194        6.73451972120456     
   4.18995530198323        3.06607571921056        5.07339004134085     
   4.30637917442542        1.24403734510319        7.36175185572070     
   2.57166219071295        3.47417523205313        7.59018566268424     
   1.16118539233725        7.10794959056247       0.949118382616888     
  0.850869366701742        5.24626235177569        3.26856816153170     
   6.70385656155367        7.14199881365957        2.62280997881136     
   4.66618363154996        7.14568746788344       0.981436743842554     
   4.34426730174832        5.22582949774691        3.30284230450485     
   2.85563707138386        7.57061770675897        3.26063132552368     
  0.286543211612355        3.63932902651184       0.600386480839607     
  0.591097524938565        1.50767945474211        2.46716244818564     
   6.49783173876840        3.47258655435523        3.43062483541183     
   5.18842339927109        3.73931199983972        1.07177974728395     
   4.90237414903011        1.58744466354307        2.90833075658395     
   2.65652309223180        3.19711252054741        2.42890559403604     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.139001668147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.523125919403871       0.313537886070314      -0.461286939739956     
  -2.73466056350543       9.254374941708232E-002 -0.990261807383482     
   1.52291130023115       0.957009383561943      -0.184732777945856     
  -1.18887443167565       0.958406155852169      -0.857660980720089     
 -0.971876543501665        2.19221306790451        1.14909163449721     
   1.30025050396363      -0.124662318657070      -0.376528460125194     
 -0.408147924868460       -2.00789840758925       0.173365456981734     
 -0.587634117727179      -0.288554095932577       0.607275153336135     
  0.338406894833444       0.934712499239475       -1.79477072227275     
  -1.00781557717147       0.924452435262791       0.313866243233129     
   2.23535409843530       -2.02719533670526       -1.55854240552118     
  0.309959678911927      -0.536945207239111        1.42260656951180     
  0.280454160297614        1.71592359788026        3.44561776941833     
 -0.978490654455508      -0.172098227807139       0.485679843812062     
   2.09481856312978      -0.878482294103783       0.601048478474055     
 -0.425257115421726       -2.69096633372843      -0.156631420446132     
  -1.37951769791592      -0.225671535715246       8.314593302080320E-002
  0.934664293939426        1.42763366850636       0.915295005800167     
   1.08961497349694      -0.242134858312257       7.748262446195973E-002
 -0.563403788068785       -1.79463207491063       0.252695278767171     
   1.77810954716255       0.498240958240292       0.802563804031958     
  0.188221236095783      -0.922549702142665       0.231387317859123     
  -2.01578769922046       0.359918770203498       0.966129594179019     
  0.475262977691170      -0.808505876473216      -0.133531683765491     
  -1.25153824898471       0.402138725322275      -0.757395870791169     
  0.551181195667422      -2.179496768845456E-002  -1.06122108620545     
   1.07102350643221       0.123615595937542      -0.550113059980471     
  0.319440224709427       0.870266458272747      -0.714650561503969     
 -0.261198180363478      -0.910487064395489      -0.608401772234902     
 -0.358336966653641       0.669513027092954      -0.844412637325967     
  0.482683400667666      -0.406122286364883       0.163095379019921     
 -0.887937070791374      -0.831141755615050       0.407191099190153     
  0.236026990648659        1.72925871889381      -0.148090807977674     
 -7.818121399673986E-002  -1.22022459181617       -2.28082442050482     
 -0.189721981384275        1.16316918028905        2.40301476243064     
 -0.845926300412028      -0.405773392374154       9.949904885253090E-003
   1.83771283284366       0.952442486474364       0.397175744406528     
 -0.545392374062409       0.368693739553923      -0.596328904932618     
 -6.207028314768447E-002 -0.612141116764390       -1.00937621522249     
  0.230753194755037       0.456491077106449       0.145905947324196     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.69987136594722        18.3289624946391        23.5514729149828     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.30330237251936       -8.51601549590479        16.7091924569596     
**************************************************
     Configuration num.   1127
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.870314488726094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93225694494705      -6.241239740532502E-003  6.964182501937935E-004
  5.242325889283288E-002   8.08688500714967      -9.382908132407539E-003
 -3.798258161312917E-002 -4.342130177336923E-002   8.08073750714055     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74835024576456        5.68268122134776        4.82722775431564     
   2.89071585160939        5.18572991588970        5.14847223822071     
   6.48076308495233        1.35690043507439        4.95635634931680     
   6.73120898822847        5.47455300125127       0.930308013522604     
   2.75539003583607       0.949048870660481        4.85193480761640     
   2.64712769063532        5.23465732971886        1.29741857638626     
   6.65342230829056        1.85843342534784       0.817872167977549     
   2.56702040043561        1.43845389682672       0.761514228830100     
  0.575387720160098        7.38405950004891        7.10569935317025     
   4.57665655541721        7.36212517029173        7.02947735462782     
  0.574455990534008        3.50659596145776        6.87438761658736     
   4.58958348302819        3.36383093065463        6.94579828523548     
  0.773185320856907        7.38505421346060        2.72099871713930     
   4.84835799362724        7.58429451331937        2.75820447443151     
  0.544764669862509        3.35256729595432        3.02861085764958     
   4.65348139266105        3.45236894135868        3.03020086822576     
  0.668583379931917        7.72066630579584        4.62882742901129     
  0.175289091643376        5.45336641600174        6.51159749221907     
   6.48611129378342        7.53723651330887        7.12224312937696     
   5.07420561077666        7.80926202823448        4.72479122010101     
   4.49817172930740        5.47067387986902        6.55799860334575     
   2.56561203693533        7.46639784948856        6.70878313872154     
   1.51313838013498        3.07268213007587        5.02419367448481     
  0.559829415338989        1.24954173718695        7.35328298228675     
   6.59658883456162        3.05022192298861        6.74135891357962     
   4.19261523695695        3.08696868488086        5.15799034716748     
   4.30301661279781        1.22982232848304        7.35767630153947     
   2.60921892282932        3.46866032268492        7.53135018779023     
   1.13599605587506        7.06761482042019       0.924697560709486     
  0.859700298000216        5.26243497088432        3.20637723639796     
   6.67432693813082        7.14890651338193        2.64044421175642     
   4.67609802476169        7.15216898960508       0.986140207825027     
   4.34313506292743        5.21112469296681        3.31681914784989     
   2.81831323783859        7.58684088579064        3.30888842168996     
  0.282654855557940        3.65684143777210       0.581224844100758     
  0.538969847142380        1.45978367460713        2.50943827530800     
   6.55709111676908        3.45477553533175        3.48366668790082     
   5.19579494831588        3.81036137251827        1.03899552716057     
   4.94032073317458        1.60672830877864        2.91901531113102     
   2.69283828089536        3.16551570167781        2.44842208982222     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.134171785758     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.987125324113196       0.390845910427654      -0.961230072138595     
  -2.74028726673609       5.371203091760773E-002  -1.30746323942270     
   1.32584999049745       0.643064604012665      -0.294448646560715     
 -0.744696973985506        1.44234959439811      -0.740454132887113     
 -0.917096517665090        2.43889817159636        1.57267561465468     
   1.22526120952852      -0.216471384251581      -0.224054328432991     
 -0.436333024936858       -1.89407922645893       0.156912176286305     
 -0.513672216875522      -0.268816343936536       0.373649666601715     
 -6.705564028222320E-002   1.05050184580413       -1.81486333840820     
 -0.831978225953703       0.915170199722686       0.289697650974860     
   2.41087879856787       -1.67146203638721       -1.64418765934592     
 -4.243614840416573E-002 -0.248250415044229        1.18079133960167     
  0.212706260460664        1.38580714007920        2.93039690784194     
  -1.32055546154350      -0.120799208159291        1.33621401652791     
   2.12866304959833      -0.801597142325564       0.655107995781488     
 -0.471762801591588       -1.88903035726473       6.851215835279628E-002
  -1.68201111931303      -0.107438612103065       0.499552029545481     
   1.29566474409500       0.821273638158378        1.26986946361524     
   1.68467718559367      -0.181850114347154      -7.572482785777874E-003
 -0.330641499254121       -1.15265710510243       0.285033078602466     
   2.07313860477382       0.163062150163821        1.12452116779077     
  0.153092047235444      -0.849225783246859       1.976018669036348E-002
  -2.31509000327552       0.685578256873895       0.801319133616674     
  0.272599789296565      -0.850178706602670       0.112970951333019     
  -1.44210889303787       0.144050082912962      -0.819312788804189     
  0.779477339680607      -0.275335724497997      -0.140214284678278     
   1.02894127237505       0.264063447086950      -0.323976484556366     
  0.378234121467656       0.846564127193130      -8.821349356980571E-002
 -0.238412451642531      -0.602252426827304       2.072093065938742E-003
 -0.348869641955254       0.214174553835782      -0.679684262272490     
   1.08075605934572      -0.545939202535402       4.557779691298355E-002
  -1.12081153578776      -0.873320820447722       8.787296591165526E-002
  0.121023767705808        1.78715054352439      -0.179170260295437     
  0.373753232274204       -1.56483918028808       -3.09652345843906     
  6.348615886985785E-002  0.880376527454027        2.19775596813087     
 -0.644255312442953       6.724691209534514E-002 -0.300789244354238     
   1.65014561575109       0.972022692629208       0.243804636985441     
 -0.515991703069871      -0.317634937543050       -1.53979076569970     
 -2.963459299282120E-002  -1.15201107764662      -0.976465489674256     
 -0.491914496699225       0.404815259703060      -0.127562860566460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -7.854537287739423E-002   14.6325229983347        24.8903670952265     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.619856580016525       -7.68372853709675        17.2938730948188     
**************************************************
     Configuration num.   1128
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.949018837502001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94201662342352      -9.908176914979173E-003  2.416535222579078E-003
  5.241939117705431E-002   8.08798364994487      -7.028705447380074E-003
 -3.800423521207459E-002 -4.344605594788967E-002   8.08534427797442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75897875837422        5.67099831250766        4.84495292811032     
   2.87602317481321        5.19038235143022        5.16410272950679     
   6.48120588220140        1.34678558125790        4.96967017458652     
   6.70734379870169        5.46804589864205       0.930362358835571     
   2.76025995278920       0.941833181997275        4.86518703814910     
   2.65932762595056        5.23457834514516        1.30166792397000     
   6.66026150920427        1.85407484776183       0.826059200556325     
   2.55871341452466        1.44235544340040       0.772472629967561     
  0.589014170244482        7.38994573431061        7.10165708868255     
   4.55024485178914        7.37588509548780        7.04403782801957     
  0.585338222386563        3.47710293068375        6.86121374599787     
   4.62153932424727        3.36323993317505        6.97332842339320     
  0.765543395731504        7.39664130395701        2.73907074273564     
   4.85667608440262        7.59146693678452        2.74132509805083     
  0.559413381442715        3.33597978345991        3.03325014932262     
   4.67501594213245        3.43160576874917        3.03172381854788     
  0.683185328983020        7.67998956149010        4.62109510658384     
  0.184937892938818        5.47907018845115        6.50744654937617     
   6.46868709134678        7.53920536462473        7.15370531147914     
   5.07158768258134        7.73260582035647        4.72461527618497     
   4.49092181236429        5.52153681430325        6.55439277197145     
   2.55990845693124        7.46807772744630        6.78096450180927     
   1.50736003123318        3.04031893058483        5.08057221648165     
  0.573192776033628        1.27494623426581        7.31034693511696     
   6.56225462169702        3.08448911160174        6.73830401824147     
   4.20887740252894        3.10567365686604        5.22615097331601     
   4.31365222004188        1.21869360729485        7.34798719089889     
   2.64949974000848        3.47192529489213        7.47956705834803     
   1.10810622874491        7.02009825799968       0.903431075560097     
  0.864579523199550        5.27372649263695        3.13878024688695     
   6.66282017437071        7.14446275215686        2.66306343685805     
   4.67194630011102        7.14496926716264       0.984874531223011     
   4.34885967481126        5.22049470332647        3.32754662410225     
   2.78959668205017        7.58027021620081        3.32091426236426     
  0.279921598863677        3.68794226240718       0.602420756402657     
  0.475360066099988        1.41137685710787        2.55281926253250     
   6.63179335053295        3.44809665647933        3.53876324074878     
   5.19401842923786        3.87828775875600       0.987179062266478     
   4.97625246693670        1.60876188426981        2.92030621887886     
   2.72689359486397        3.13889364189626        2.47008745489102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.506107100482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.29348355762277       0.440082187705505       -1.04041885814665     
  -2.25853757055398      -4.454459769611909E-002  -1.18448900529466     
   1.05509176182034       0.326338237652030      -0.175465419695889     
 -2.823557776520979E-002   2.03621487252625      -0.791443461542419     
 -0.797700988144493        2.27182564806244        1.66821675262648     
   1.00525987258340      -4.651232964066311E-002 -0.319610111506214     
 -0.312195395775879       -1.70297152176943      -0.147214199125740     
 -0.362669152577166      -0.282143332615011      -0.114400933159088     
 -0.396143532080184       0.916987902112203       -1.64417203784290     
 -0.383484634592597       0.774526112693453       0.237544495266231     
   2.11482304525016       -1.26086063223310      -0.953478221486388     
 -0.405568492454395       0.166102170121553        1.33126435489342     
  0.197818199932803       0.786183153567663        1.99802914850259     
  -1.42926867487753      -0.338584848860492        1.82008707443555     
   2.10307295845090      -0.547944900165090       0.550398739118445     
 -0.269170872309118      -0.676953309556136       0.376333652512848     
  -1.69115113834993       6.398090274993926E-002  0.919730947704399     
   1.45441371714743       0.393049924427963        1.26531734900381     
   2.01057211837607      -3.705390694181003E-002 -8.442905598573026E-002
 -0.179852308512179      -0.344715431441575       0.203712473357760     
   1.93807337032806      -0.216470240026468        1.04640581818159     
 -5.210330266764988E-003 -0.653952163136670      -0.334420991587675     
  -2.29044438276994       0.790280660783002       0.307835298048872     
  0.111942417299279      -0.786077882299915       0.393485921584071     
 -0.724233413709075      -8.682546046170908E-002 -0.667352811153557     
  0.653144155369295      -0.488833303884647       -1.12852522195621     
  0.790707379387009       0.410659806310831      -1.191005236279828E-002
  8.957671867227067E-002  0.754860649206155       0.567790909813700     
 -0.252043700775043      -0.173589417302291       0.677516389880337     
 -0.278833003959198      -0.203276947801614      -0.330498643620468     
   1.31932547189246      -0.529802272533114      -5.064565808419309E-002
  -1.20302137885998      -0.772851258823846       0.107986707525925     
  0.134302740804823       0.987051841724395      -0.306584458196576     
  0.592950004963432       -1.31156563388486       -3.15215639568440     
  0.227227548698469       0.319539930226043        1.55204838913717     
 -0.334223749313566       0.529768364490966      -0.480117578023097     
  0.616992739566532       0.844245927171608       7.063966590813454E-003
 -0.834759857794456       -1.19531565735284       -1.00929062149773     
  2.297654242908594E-002  -1.33500115307662      -0.949783455409831     
 -0.682380361374785       0.230115151778380      -0.156399612734729     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.99991451147138        7.07811264801044        17.0277650732289     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.87601801781818       -5.97589344789856        17.0721248386821     
**************************************************
     Configuration num.   1129
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.949018837502001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96606638508287      -7.408884052551055E-002  7.486966269809024E-002
  5.244041881227284E-002   8.11171422574261       2.140878850264358E-002
 -3.829236959695816E-002 -4.377544825209435E-002   8.14664443799887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66263664745817        5.48596779218854        5.02562856963155     
   2.61465109757447        5.26364664614548        5.36989503628870     
   6.47065063668349        1.30072794279683        5.15430228086587     
   6.53200002958971        5.63053680253393       0.882281344797622     
   2.65644427446077        1.05426470710904        5.11861001661792     
   2.76533975124914        5.27658574974251        1.32867067979405     
   6.64660265706577        1.63692316908518       0.982014388487978     
   2.42087636115617        1.43668415319284       0.903299317156525     
  0.619812169504050        7.42660105258655        7.04795530361086     
   4.73338467028251        7.44035878527910        7.25657888875663     
  0.737620483800435        3.31693551991777        7.10274419640582     
   4.62865479034508        3.40182398035601        7.00023644478262     
  0.635625071939155        7.40130026832129        2.95206293117895     
   4.54921967296784        7.28014644036419        3.05477512523244     
  0.782391020775661        3.24709926723486        3.02694133320404     
   4.80990525813838        3.17014809081138        3.20003278775925     
  0.204899098106624        7.73654346943166        5.03073638823475     
  0.755722510618675        5.14894315971773        6.62319286425255     
   6.62891538422247        7.64089694855757        7.40069811876037     
   4.68221556664623        7.74780651511951        4.96265794061326     
   5.06061462024959        5.32000229775405        6.92823448172528     
   2.61048718215219        7.35954719481668        6.55393464499147     
   1.04506233629126        2.76576127553122        4.98065586117708     
  0.909231108968508        1.38798218502599        7.34681313226291     
   6.73180278035718        3.12966718533812        6.87101408776659     
   4.28736915492749        2.66467065968203        4.96326942690166     
   4.48140394033337        1.33500631133795        7.47430024051488     
   2.63062572315453        3.66316394103996        7.50294075712752     
  0.664305110977843        7.23451487981966       0.946700874297567     
   1.40779870219557        5.15919575586659        3.61515994215661     
   6.58371009311781        6.74227151343407        2.98375347633468     
   4.53037628241217        7.02630464116053        1.07687363034799     
   4.43920555924455        5.21236979708783        3.31437836496784     
   2.56374772979297        7.90458798713309        3.01286926320767     
  0.467183449736384        3.37723061838112        1.08339781779975     
  0.415949368041344        1.37827985514449        2.71755868382099     
   6.66059041201911        3.55183286646405        3.52605891452885     
   5.05588349954790        3.41789906680323        1.37189573629117     
   5.13265917080415        1.34981584278812        2.81921327818134     
   2.65490794844135        2.79874339559635        2.69688545854377     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.658876775487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.293745617657797      -0.437784610554070      -0.213174157461306     
   1.73088518586181      -0.413691363596472       2.492256782113371E-002
  0.730098932006374       0.511687695282231      -0.600977130805731     
  0.459153694617264      -0.848134494237907       0.570548268878804     
  -1.06999391459915       0.729474379725086       -1.03559334573128     
 -2.147912590633177E-002 -0.708736820652225       0.713394146737551     
 -0.337629969963615      -0.351765846545537      -2.091089945420712E-002
   1.32669995257114      -0.870991872434683       0.876245789416732     
  2.600185705102034E-002  0.206200562708590      -0.204602134167658     
  -1.70251086096867       0.401216140716793       -1.30400141212446     
 -0.678775926520210      -0.154468216139373       -1.07612475564896     
  0.455595948103792       -1.63733409183488       0.851906046066772     
 -0.374063829850454       0.716229757531669       0.635782735738905     
  0.552557859828676        1.33713235595641       0.248081804434046     
 -0.213817699310877      -0.758548563925462        1.97663231882611     
  -1.50125783555869       0.556178985422809       -1.11663303348814     
  0.356792387211878      -0.991948102512305       6.630394189840373E-002
  -1.97197775922556        1.14284499276601       0.549864078308172     
  0.818772175614001      -0.263784906918006       5.167553258205831E-002
   1.06231987191106      -0.975724073381372      -0.384178962506845     
 -0.447173828823318       0.924759078714746      -0.105004340666104     
 -0.160731166151530       -1.00396209128659        1.66532206977146     
 -0.553206002136316       0.741898726181904      -0.603666633505035     
 -0.452178779481189       0.467693127065514      -0.247994243394254     
 -0.641725424587193      -0.305274030621123       0.177235007011219     
   1.03218621075693        1.55202710535389       0.912164990637951     
 -9.042546143332175E-002 -9.559729410393066E-002 -0.272861801974786     
   1.17360754174772       4.104236567507618E-002  0.421793802785798     
  0.706835765935997       -1.07340456382879      -0.182075111404290     
  -1.85338023505818       0.235089716955395       -2.79852024403174     
  0.745629010067688       0.311714622903847      -0.274851284497810     
 -0.723651895324757      -0.809766276751661       0.910201752983352     
 -0.839069770749929      -0.386160296789631       0.387664248798540     
  0.976617120846071       -1.17596125094290      -0.133671565466505     
  8.805758344708656E-003   1.45845742453150       0.551820667634162     
 -0.936849133805768      -9.021962796879456E-002 -0.317730834451579     
  0.953692413539046       4.303244148419623E-002  0.699931880541967     
  0.127575722255672        1.47057159969278       -1.66792818448315     
  0.411218646606859      -0.967052438803153       0.293192074097495     
  0.633398800175142        1.51892905275608      -3.333267488533927E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.6038661551271       -25.5401154835750       -29.1312595778305     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.31522201654585       -5.60877138375583       -2.36342397861236     
**************************************************
     Configuration num.   1130
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.949018837502001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96278701227402      -7.744346335146060E-002  7.857689882974528E-002
  5.245128674309187E-002   8.11305637438952       2.094267012085187E-002
 -3.830135130924021E-002 -4.378571605440241E-002   8.14855528387179     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.64700422612239        5.46601668720879        5.03259007968757     
   2.60375533804193        5.26635683665357        5.37830896154405     
   6.47189208310615        1.31047793474030        5.15759130088872     
   6.52995044251884        5.64434336960258       0.878689889176710     
   2.63624721590701        1.07854575775321        5.12790632487682     
   2.76103432978312        5.27890230638465        1.32826922091035     
   6.63953219903670        1.61420363444804       0.993258929976270     
   2.41915851038530        1.42575499744917       0.922595275659738     
  0.632156799123940        7.41991470818092        7.05886514230460     
   4.75785839681231        7.42938642189567        7.24560661955802     
  0.732776838363178        3.34134223840394        7.12793468142918     
   4.62774497878159        3.38504911416005        6.97515331008046     
  0.619270363301702        7.40115023169088        2.95318918644334     
   4.51711233451005        7.25686191879285        3.08929456144725     
  0.756066596213515        3.25226191004940        3.01939455209083     
   4.78776049881926        3.14511614214727        3.19911204286178     
  0.186420826382785        7.72413591112295        4.98834443458750     
  0.655142862661016        5.13202108184417        6.62240581216320     
   6.59854054686290        7.62252002967946        7.40070737637880     
   4.69663808607317        7.76038364197417        4.97685406476571     
   5.06730598539343        5.30688068607925        6.94858088765685     
   2.62294174139609        7.28757361905158        6.57278309534998     
   1.04339960924678        2.75102265689754        5.05530181057041     
  0.910197160579771        1.40945125752912        7.33708341647811     
   6.71673073567258        3.11035759350077        6.89917512619180     
   4.31780784534553        2.64648458473737        4.98749963338620     
   4.45844648615438        1.34921079718891        7.47368486261575     
   2.64890821524872        3.64786319433201        7.50727085067999     
  0.664964223867250        7.23534781844271       0.914185160793750     
   1.46069085138887        5.18768575788165        3.65129883504831     
   6.57824236006641        6.69962718024662        3.01980671530118     
   4.57736927832060        7.02467803765399        1.08928147000565     
   4.37899327536532        5.25979951402586        3.34938204838859     
   2.56545751100345        7.92574371731564        3.06563690513226     
  0.501751082193329        3.42770745534628        1.13659707035394     
  0.411164466002689        1.34466647935528        2.71953211843970     
   6.67930725295509        3.56925442734569        3.49957628077902     
   5.10978214934632        3.43601494298010        1.33240747190035     
   5.13235813813893        1.30491489214250        2.86184852268002     
   2.68864499280380        2.84779836591874        2.70396836793806     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.676128250700     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.388750603007414      -0.338258093871025      -0.105861078287212     
   1.87606130798354      -0.577513245988009       0.564370861660014     
  0.838366539836566       0.299473842423701      -0.556380334346585     
  0.498638565175401       -1.19633553433248       0.595165911079642     
 -0.862707292862016       0.195184145449576      -0.626958636452823     
  6.845643989382687E-002 -0.843930965674887       0.730339598294236     
 -0.436339350396094      -8.254865387121084E-002 -0.101995344192699     
   1.27483315695595      -0.628025052416793       0.790692792572155     
 -0.152001024253995       0.181716842789566      -0.537706418771776     
  -2.41578535126478       0.429513094517977       -1.33800776515214     
 -0.748495381849052      -0.689056257933854       -1.14517971287675     
  0.533365582036888       -1.40210847909809        1.27160191507687     
 -0.284313757726617       0.609458947516386       0.750496442827877     
  0.987248271251993        1.57487192652566       0.196191713384217     
  0.124318821762223      -0.571195978774257        2.36710191575325     
  -1.21879818101009       0.790969363748593       -1.45384128119958     
  0.502345879517449      -0.908863028703210       0.425289083080001     
  -1.35331123122645        1.41778843134961       0.477650188481656     
   1.24510433156857      -1.578814386117749E-002  8.839172999811030E-002
  0.841431630867280       -1.04897601875759      -0.385252508743174     
 -0.495707160390611       0.868653489756057      -0.223465987461818     
  7.741514882165600E-003 -0.267481065776427        1.55117269372664     
 -0.660829975161079       0.932691729678855      -0.987638075407834     
 -0.363816453830533       0.203450652481680       0.170048961450063     
 -0.607499759320453      -0.403940043645338       0.175556484545574     
  0.881179008116833        1.59464986802089       0.543854779523378     
 -5.098942553240236E-002 -0.375583822491557      -0.195277787041136     
  0.836059557726356       0.289460218662482       0.420620971706456     
  0.779943957709672      -0.967191807315302       0.405996398519053     
  -2.46044593599987       0.150937237979377       -3.40498649732216     
  0.844917292522288       0.448729143669059      -0.562224034531291     
  -1.06621659561618      -0.657645338463079        1.06380428396731     
 -0.614198402350133      -0.721642319213774       0.237344847349707     
  0.744341998994511       -1.17048332505695      -0.461181286461935     
 -8.721309239433170E-002   1.15256205536973      -0.140395700584300     
 -0.861396060947372       0.257084108390526      -0.392287538354801     
  0.697860609769776      -0.162837118397988       0.772255815517079     
 -0.122583189921054        1.11822735448638      -0.748703667611163     
  0.399805724458901      -0.604820513123342      -9.712389450211281E-002
  0.510798045816838        1.13014841921010      -0.145750027534509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3447434359305       -27.3301057666450       -33.4743006106694     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.28872094461639       -4.54512051281078       4.223011828686523E-002
**************************************************
     Configuration num.   1131
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.949018837502001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96002922482238      -8.229312807561039E-002  8.246050972868396E-002
  5.246051990320258E-002   8.11406002757340       2.035701789298512E-002
 -3.831355611029120E-002 -4.379966845908990E-002   8.15115183706669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63116233482191        5.44350762097770        5.04039962726141     
   2.59597499452554        5.26645007247730        5.38719301267421     
   6.47411563526248        1.31921835400528        5.16078426191129     
   6.53076292691918        5.65347385919652       0.877424742036238     
   2.61485011054659        1.10198292078194        5.13607229390508     
   2.75659304397940        5.27891798957825        1.32858285883433     
   6.63219476812228        1.58987441904040        1.00473500812809     
   2.41974126870137        1.41504151492533       0.943236016507424     
  0.643464572286308        7.41389582618779        7.06865994262221     
   4.77268485394144        7.41968720056915        7.22853016177523     
  0.725025601621153        3.36467310237862        7.14879138148818     
   4.62950129382212        3.35963761455777        6.95711832185668     
  0.604084648193690        7.40207000171606        2.95732040191193     
   4.48756078171950        7.23934003131806        3.12537036769647     
  0.729785934965082        3.25831707292378        3.02257177171136     
   4.76082410626240        3.12242092654143        3.19183126659896     
  0.172307214272325        7.70120247045133        4.95311833189719     
  0.533988929018204        5.13860421875959        6.62353988934052     
   6.58810725913738        7.60077965541824        7.40494185643944     
   4.72303088999738        7.75824770117347        4.99426492023479     
   5.06655503753181        5.30630428344298        6.96524369385540     
   2.63733677308327        7.20970538457541        6.62052345923677     
   1.03048860351071        2.75202791594816        5.12438752320979     
  0.909296400718601        1.43595255440873        7.32934110860427     
   6.69597103014200        3.08020655647819        6.92594382724821     
   4.36029763699146        2.65067558105240        5.02286211386147     
   4.43404087084244        1.36270135641269        7.46782766831785     
   2.67493393519519        3.63876610637965        7.51491552463409     
  0.679057933622668        7.21527720052505       0.892603697486406     
   1.47720895327389        5.21757567651146        3.63804372579661     
   6.58739724126985        6.65870758892248        3.05006367431489     
   4.60715734481723        7.01288108373199        1.10746522942348     
   4.31014836074434        5.29960816650250        3.38661100305625     
   2.57767723084611        7.93136794460907        3.10945314605969     
  0.535356081440698        3.49840313131290        1.17946847215059     
  0.391610546491766        1.31216024513329        2.71062692081426     
   6.70582874799928        3.58721878594790        3.48885595167983     
   5.16355600874166        3.46794432449089        1.27915804547298     
   5.14659408567874        1.24981714805786        2.90026675973484     
   2.72995860370502        2.91233674806208        2.70897625227618     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.894788200712     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.438068540600298      -0.194394036731399       2.449255017032692E-002
   1.48132989018577      -0.757649046844576       0.546176891416334     
  0.978232304807072       6.403466035007803E-002 -0.499319302324252     
  0.590232606807611       -1.47368385600549       0.552504808467516     
 -0.563492323088128      -0.138250957752277      -0.252371300625064     
  2.377638143791305E-002 -0.855055779720851       0.686347549643428     
 -0.499057990565274       0.145895714151826      -0.256694645364263     
   1.15006052011808      -0.404177925396131       0.608160985414161     
 -0.261074257290302       9.589395134939725E-002 -0.726324525348951     
  -2.80136450156827       0.305184116169289       -1.18516841303807     
 -0.812621811234351      -0.835020449729527       -1.11090670938099     
  0.642983876124828      -0.870850707732918        1.80953263764041     
 -0.175669146170944       0.324975386771789       0.780779806499273     
   1.50263913025326        1.70735228509398       2.653644611621060E-002
  0.407351879153729      -0.245890805311766        2.44821324014290     
 -0.636900467555380       0.985650168081979       -1.50349727391710     
  0.662157559331869      -0.667533644665988       0.709631609374497     
 -0.555093107676418        1.37778761039775       0.413337460990265     
   1.36760209314323       0.261454986658794       0.130895152339485     
  0.493634632289464      -0.995047019321000      -0.256716270038517     
 -0.570614848297714       0.586753530257099      -0.369153531701420     
  0.106296636451902       0.426386667616042        1.30077844584742     
 -0.531655295726301       0.944541540685295       -1.48157904861816     
 -0.187921799857059      -0.155565037427946       0.602802562019545     
 -0.575513555519163      -0.486018331588277       0.147442850338120     
  0.481681661329405        1.39161973592891      -0.138423081635457     
 -7.191245685583779E-002 -0.635880444808049      -8.461517724982166E-002
  0.426473085331640       0.464176294491806       0.319499147509333     
  0.818490012553891      -0.760732389269545       0.851532699770712     
  -2.50536401311459       0.120889503044289       -3.16739572809389     
  0.749316804529787       0.577662004669473      -0.824210539637419     
  -1.26792238655753      -0.401691204512882        1.03324692838276     
 -0.299289337693567      -0.889837110910010       0.155588634852291     
  0.420067468160619      -0.967326086071999      -0.605663196292401     
 -0.135790337515437       0.780653556830159      -0.590448469868761     
 -0.616934149331356       0.577016607852930      -0.406022645580106     
  0.297970925436788      -0.455685115540275       0.718857593343049     
 -0.389299204055465       0.651819347259246       0.172713772783365     
  0.227727451409578      -0.158504315610283      -0.393358892013295     
  0.196101549259922       0.560468664528676      -0.217222755548961     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4786954670848       -30.8236072600790       -36.9951044221822     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.14174801985909       -1.85692478010623        1.78400379109664     
**************************************************
     Configuration num.   1132
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  3.949018837502001E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92303686267810      -8.877957475969100E-003 -2.253844699532020E-003
  5.321038816008674E-002   8.18249839588630      -4.535543341593179E-002
 -3.761120260386342E-002 -4.299674506010371E-002   8.00172717778134     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55455538143682        5.56225538138983        5.15594480317833     
   2.42598852704752        5.50653770372193        5.05991874554102     
   6.42919847929779        1.52397532155128        4.92400768137576     
   6.53299267523002        5.39308577568324        1.09958041415852     
   2.68061214943766        1.01131521665242        5.41686427810541     
   2.53447868216483        5.07876064306450        1.18527609285687     
   6.51103610454888        1.53529724412890       0.913967448569516     
   2.49210368062633        1.07603957511348        1.33285302475005     
  0.361190369513129        7.56067521395112        7.26430040196446     
   4.42370101210610        7.29168222987489        7.06061711326638     
  0.746456292920132        3.38424222235009        6.97463089261212     
   4.63863008249396        3.24511110122192        7.23410023841021     
  0.622096108960752        7.54554748150340        3.21515871009294     
   4.50556918391600        7.48622961292050        3.05721665245702     
  0.585381464017829        3.33542287560050        3.23002459411733     
   4.56275243004608        3.29265339699973        3.15022743382637     
  0.594370217724926        7.86249912369787        5.18911907086838     
  0.185671880718934        5.48408474926200        6.71689521714986     
   6.47423335132395        7.78036317994046        7.44986156232812     
   4.59981107378685        7.83786045028275        5.01761811150100     
   4.98431156832929        5.32019730186533        7.12817516180222     
   2.38618297299835        7.09652945088913        7.12410492277904     
  0.959470115820917        3.22556627030976        5.19910463946777     
  0.823069974320444        1.23289822380993        7.50061508230298     
   6.57857310327211        2.89862461802255        6.95464395258134     
   4.41528042906187        2.93975832098974        5.09198922322086     
   4.24872767528563        1.05655918655907        7.74333399575235     
   2.77528932659863        3.54914867814558        7.24624381221422     
  0.808364916208837        7.23381507442184        1.47485928538730     
  0.980393833106027        5.22283447925736        3.24304517797598     
   6.54263503376459        6.89940290383422        3.06522174605320     
   4.12297943701513        6.87123561662825        1.18097508031914     
   4.06247721027674        5.30188989262729        3.37500993509275     
   2.60939075581506        7.86765871569723        3.68639513199705     
  0.514451998652353        3.79801106520515        1.09733166253483     
  0.151761723062068        1.47918260572626        2.89201526766826     
   6.52927582805952        3.69078860337041        3.56468245711691     
   5.01423697591175        3.60725784057417        1.06739374255610     
   4.76027487800357        1.29151962472847        2.70144275393053     
   2.66825756459854        2.94164846530965        3.01234985940693     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.538259467816     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.03701153927117      -0.235203265947395      -0.995043419795493     
  0.306041956043890      -0.766376833001867       0.431391821234689     
  0.361328487244179      -0.368170412186127      -1.022817746866957E-002
  0.375123118183598       0.945024888914599       0.302954814485792     
  -1.30514886238226        2.76505097334051        1.31332239499597     
  0.479792287684338        1.20994301800589       0.627980980369575     
  0.260099976674545      -0.340115858503579       0.820547315553101     
  0.242252099884967      -0.291771992361486      -4.113748007412028E-002
   2.91045217710478       -1.37036023998703      -0.859719030920626     
  0.963133383783061       0.134504111298789        2.44604588755638     
 -0.947920278164542      -0.254793429544475        2.59373424021377     
 -0.186063448512126       0.328380276124567       -2.20986202112679     
 -0.909509751683905      -5.033673294315082E-002   1.88121836751577     
  0.478570546979997       -1.52555816012024      -0.144574849742437     
  0.749818655925871       0.350622167882221      -0.941865976620279     
 -0.677351390187862       0.588450467203802       0.278416411435479     
  -1.40849159465056      -0.345645518868274      -0.971405762662670     
  0.451069403884529       0.350528850153494        1.02910325184596     
 -0.272886233846724      -0.427793510812648      -0.179145188460412     
   1.84664537283904      -0.516092276566413       0.453468086846669     
 -0.170916330981355       0.990133366714437       -1.50213144344303     
 -5.459407893742377E-002 -9.181790960859128E-002 -0.806531824386327     
  1.357133139456065E-002 -0.495205614474508       -1.05519533676267     
  4.589281693671806E-002  0.206074910031194       0.550247626353328     
 -0.302057796421367       3.301687070797940E-002 -0.464978947406140     
  0.385179843163005      -0.697175550991255        1.49569913107101     
 -0.450151132683069       0.373886367003530       -1.16337232214822     
  -1.15988519916104       0.298003060832411       0.482134691361061     
  0.530883655315535      -4.353630432669114E-002  -2.68333945647947     
 -8.323609010449681E-002  0.473745924668672        1.01539574551247     
 -0.104108692284444       0.480789819837833       0.190621481358264     
  0.591442435867386        1.10945244231432        1.48554309090435     
  0.261741835147280       0.158854177086209       0.290150487285220     
  -1.07682873908476       -1.33384520194145       -2.94046362191807     
 -0.545301150771261      -0.628157421660780      -0.889661993606084     
 -7.181031592029220E-002 -0.174119481521568       0.249895491814074     
 -0.594883298097058      -0.272916577501689      -0.315091839538231     
 -0.361591697423650      -0.332597747135361        1.17844695345144     
  0.814425414272133      -0.168740915231972       0.210088534766840     
 -0.319663134132400      -7.483830989308916E-002  -1.19609847922813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.96193635642115       -35.2039143561847       -3.75462236262620     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1311448600463       -4.22081451394468        8.18700520192388     
**************************************************
     Configuration num.   1133
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.017636325658414E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92453067543585      -2.577956822204151E-003  2.626755583625136E-003
  5.317349768875835E-002   8.18069895152428      -3.994660941278839E-002
 -3.764402709988204E-002 -4.303426969077175E-002   8.00871054028162     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.54048530538786        5.55547798183824        5.16316643652538     
   2.43599509372008        5.49827267686297        5.06479158252283     
   6.42806504547927        1.53168427559362        4.93397365103988     
   6.55070144216504        5.38990668533627        1.11711981659456     
   2.67641813812998        1.02211482864878        5.41586485475347     
   2.52204369442876        5.06159120746533        1.19418613499370     
   6.50154249897294        1.54214028236640       0.919177524938940     
   2.49213100577890        1.07270300687532        1.32742366910934     
  0.385797544660602        7.53767356256314        7.27962949724182     
   4.44795710633286        7.27623809144387        7.08238740060411     
  0.712972326666022        3.40709008029702        6.99445823096091     
   4.61665578178650        3.26703783204531        7.22062200718349     
  0.641024338012331        7.52959876972087        3.23506028534067     
   4.52922583218047        7.48332026387949        3.08593482523055     
  0.608026199587135        3.35684596177270        3.24606337777382     
   4.56367694793192        3.29686141738337        3.15236488261997     
  0.677412861749299        7.89307190602942        5.15539231647588     
  0.153000082704414        5.48878855930404        6.75131637742813     
   6.44636122586669        7.81594613042218        7.44801677380757     
   4.56900209160700        7.81961428672879        5.00138726097736     
   4.93594040790680        5.29596510157225        7.11157891064469     
   2.40501795795263        7.11511615506673        7.12951184710202     
  0.950899710532094        3.22579228106681        5.21636623296931     
  0.778962602271738        1.21876444607684        7.52966365034542     
   6.54413263819369        2.92604375207830        6.98093390095972     
   4.45561941621903        2.93583081344955        5.09490460579930     
   4.23944383277305        1.03095004643172        7.77462603887452     
   2.75749494918169        3.53817472850118        7.27288999109607     
  0.802888635386405        7.19629450506186        1.47441818418133     
  0.972819692109820        5.25512081944512        3.31869690207711     
   6.55189230053397        6.97734561318911        3.06792317984532     
   4.17930909943959        6.86692914330834        1.20858978086062     
   4.05829085913082        5.28100206016903        3.36990425167878     
   2.61361023025554        7.92526371058417        3.74419460847053     
  0.542108368343945        3.78179487135447        1.10217273177518     
  0.143708862564719        1.46635903371743        2.93204413186039     
   6.55373544926114        3.70205249987919        3.59498754791719     
   4.98227334231146        3.62730021581462        1.10291349172973     
   4.76600383574464        1.29497178404202        2.70911755202124     
   2.68883270458951        2.98147639428859        3.07678656367582     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.365713706073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.929389415115685      -0.240133362795493      -0.997227783268061     
  0.441812968057917      -0.688985999742115       0.701200321950511     
  0.571056610891129      -0.423685866127921      -4.960399294049266E-002
  4.319716047300682E-003  0.979903248894375       0.261474164176872     
  -1.20124414156576        3.31551510475253        2.07103875625380     
  0.928419631186750        1.44481024927243       0.590392384007274     
  0.233894198613138      -0.409504691647707       0.848590388011625     
  0.249283249729762      -0.268715522903914       6.787985509397142E-003
   2.04728681339690      -0.950344302699037      -0.908700498892285     
  0.630122060289616       0.361615454165295        2.43237835897544     
 -0.697259980092505      -0.486554248733773        2.42237166503089     
 -5.754053423461981E-002  0.125166683607674       -1.57530674248886     
 -0.813502921090928       0.227994651639020        1.38390272614561     
  0.204309301105253       -1.32057971795556      -0.466681899937751     
  0.461105736762308      -0.226714249640783      -0.667229892563458     
 -0.418251549026205       0.539280583402206       0.391890799853030     
  -1.99510443355061      -0.655938260192830      -0.160580843329941     
  0.424127704549045       0.691537594887543       0.988428256570834     
  0.420191695977967      -0.798242961418206      -0.400582326199746     
   2.26800935269714      -0.623787485729348       0.985461396793799     
  5.930168244654443E-002   1.36607781715403       -1.38368729554022     
 -9.134762233482689E-003 -0.254241525959087      -0.650332273861947     
 -1.155522684670768E-002 -0.434243359414481       -1.15868797754367     
  0.127272883913471      -1.761116530195862E-002  0.592285063471090     
 -3.133982443208798E-002  6.616377254055333E-002 -0.452623446103510     
  0.246870336109776      -0.550064595989636        1.18687571040159     
 -0.458790404822877       0.471807237057062       -1.18926024442305     
  -1.22030329923650       0.277785731652454       0.374524992820250     
  0.605867541253876      -5.029228401702498E-002  -2.32928778005102     
 -0.213057031692778       0.459688178073750       0.561043208047676     
 -0.186115631433647       5.001753588448966E-002  0.344482221277513     
  0.346005317936817       0.887376028342280        1.35359125436149     
  0.372458331999358       0.380123542002355       0.430228105365250     
 -0.816451106117956       -2.16829978323567       -4.39245163453493     
 -0.717180897736161      -0.483045515445402      -0.533632279766643     
  6.876456193431461E-002  0.170047212507156       3.033437679261287E-002
 -0.716922191185534      -0.171246577300590      -0.486749159869789     
 -0.253435169124867      -0.327704992247415        1.01563098066333     
  0.709118388358533      -9.595234384113353E-004  0.262295305709302     
 -0.660523939510773      -0.254554506909633       -1.42205780904795     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.32125114931662       -38.1326901318000       -1.86768221634627     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.49904051534981       -4.56873623603065        7.11339225387231     
**************************************************
     Configuration num.   1134
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.017636325658414E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92710707320075       1.406498795594215E-003  8.456663184830283E-003
  5.314638459016834E-002   8.17851133705219      -3.717230930988952E-002
 -3.768387082663510E-002 -4.307981863477695E-002   8.01718723363814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52609003376541        5.54516872005233        5.16750303931449     
   2.44923249422491        5.48979339277393        5.06974135803309     
   6.42798047840246        1.53638416578338        4.94455364264769     
   6.56729093663693        5.38723429967786        1.13365984169885     
   2.67049208732510        1.03681376642896        5.41698559091039     
   2.51197913509180        5.04584894492162        1.20299382833573     
   6.49321785988560        1.54619235250289       0.924912217085918     
   2.49281759282779        1.06821994955555        1.32204104962295     
  0.420044529786294        7.51064647831283        7.28940568352250     
   4.47636825165414        7.26035794591246        7.11415118768889     
  0.677329409223460        3.42730019190500        7.02504404816629     
   4.59398730464175        3.28683543192747        7.20111181010566     
  0.654749883640394        7.51419114134534        3.26182135167242     
   4.55386934008080        7.47013682780393        3.11191835364693     
  0.630945929287450        3.37687409655983        3.26096690765861     
   4.56556918839441        3.30422041465225        3.15550895507746     
  0.726328292842096        7.91746629786017        5.11590862837753     
  0.127568209981215        5.50628065124984        6.80300559288361     
   6.42410209608262        7.83736392149304        7.44143206799620     
   4.56666460581576        7.79262327820001        5.00164952177477     
   4.88832948200652        5.28362966799463        7.07609873965893     
   2.42792652298476        7.12570504185178        7.12478063892395     
  0.944783615691226        3.21968518891849        5.22001952915566     
  0.736783733673216        1.21070987071102        7.56575264640007     
   6.50496705429519        2.94843311843147        6.99967057905265     
   4.49884732085287        2.92288511463796        5.11174095041766     
   4.21923291021396        1.01287447072733        7.79352764906769     
   2.72304433370892        3.53072490377665        7.30548313626860     
  0.805591690428839        7.16151784320857        1.43417602481871     
  0.963066405271181        5.29004205946791        3.40363834986496     
   6.56427199709404        7.05363625946619        3.07573173318952     
   4.23931496862370        6.87469773952375        1.24301186941297     
   4.06231726144932        5.25563707696544        3.37021419735353     
   2.60162976555582        7.95087169819073        3.75236445829962     
  0.557184549878043        3.75502061919423        1.09588723979326     
  0.135017627156724        1.45848533238258        2.97070523823987     
   6.56955518663317        3.71154218948412        3.62213788370940     
   4.94879215698312        3.63980608016924        1.15417925335855     
   4.78595545356478        1.30071633973301        2.71921088097172     
   2.69199544324081        3.01388449451465        3.11862781808205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.651659038020     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.699068889335742      -0.191154415578786      -0.825150292950222     
  0.600293972071163      -0.641729683474561        1.09414896288631     
  0.814004127325635      -0.556099720652242      -8.084753253730131E-002
 -0.217907592550828        1.03178602905573       0.196559109237038     
 -0.955141308787115        3.26390311021592        2.23962649457052     
   1.17931829996774        1.61472856937673       0.505615534085773     
  0.247849111884487      -0.499345755897262       0.799625850812573     
  0.172171722645254      -0.290857016040074       3.609029011115343E-002
   1.20848624823879      -0.520536230450408      -0.760723113323617     
  0.223408090317984       0.657084977331190        2.27135862209876     
 -0.471601090308320      -0.715406451440595        1.83794208657465     
 -0.170209564072619      -8.750540526818146E-002 -0.877850857805752     
 -0.700719523699498       0.349034984795704       3.202698014147882E-003
  2.559469886281848E-003 -0.962461475611119      -0.680671105512488     
  0.117462358840726      -0.718131042425067      -0.391118880316370     
 -0.259671571824968       0.314314384951003       0.464007046445957     
  -2.35459104695095      -0.822942617530033       0.773045497241527     
  0.292035168322223       0.857833995707449       0.751236908812942     
  0.850530975887397       -1.01570817686297      -0.501658124229745     
   2.13807771373237      -0.583801771835305        1.20046651396139     
  0.255253701182149        1.58815534853044       -1.12270215377740     
  0.134764218172885      -0.327228684365337      -0.592446472468902     
 -4.542181633091451E-002 -0.366538836928130      -0.906295154658290     
  0.280337476763444      -0.322709494908065       0.480525319959101     
  0.352743604112266       0.126450632641367      -0.351118411000204     
 -7.204187839487751E-002 -0.367180709702680       0.544975555457463     
 -0.383207011525568       0.497586144195294       -1.18707956043227     
  -1.03581116773433       0.255580233520712       0.224445725514563     
  0.527785809075227      -3.590891488538153E-002  -1.19463070859875     
 -0.407293621189091       0.413347166014837      -1.899077408038453E-002
 -0.239108961947852      -0.369117813898467       0.420115693298004     
  0.136216386859013       0.583868822942327        1.11071511148861     
  0.503111278340337       0.427248634853509       0.518670321128857     
 -0.240952582098110       -2.36835688977754       -4.81121190042808     
 -0.840181674942495      -0.249322712150279      -6.252201526332551E-003
  0.182066519289944       0.393070716627512      -0.205385775418137     
 -0.697821081387131      -5.008596595590523E-002 -0.649578015210636     
 -0.135211896396485      -0.245887206275914       0.800897803886215     
  0.498499790638327       0.309869658072597       0.395550529268903     
 -0.764438568907660      -0.343933336532309       -1.48645509871325     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.83196472047113       -44.2097132700239       -6.23479533337479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.95241404740918       -5.61471981491139        5.74274651871639     
**************************************************
     Configuration num.   1135
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.017636325658414E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93027348557733       3.879659879501706E-003  1.519766399636226E-002
  5.312326299265628E-002   8.17611443261412      -3.554408096835252E-002
 -3.772649772073676E-002 -4.312854926735762E-002   8.02625604167423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.51167576668110        5.53359662155836        5.16950168732943     
   2.46428521829979        5.48150600425929        5.07714313786952     
   6.42946277329024        1.53902130695099        4.95551935345612     
   6.58393258962630        5.38323022923330        1.15087672123112     
   2.66361900112294        1.05613783778858        5.42074300107307     
   2.50490914715485        5.03150679312361        1.21284714160259     
   6.48574812294506        1.54897681973982       0.932803194848498     
   2.49444305268709        1.06415448206586        1.31711983632118     
  0.457383184819775        7.48144601777253        7.29647497302153     
   4.50719473348024        7.24477490638536        7.15807762000023     
  0.641180692434869        3.44293300132100        7.06414956893473     
   4.57059601377689        3.30393175805191        7.17811284421550     
  0.663479277800605        7.50041705463696        3.28800889727039     
   4.57648566179333        7.45068443664138        3.13886620453928     
  0.655543353955833        3.39386900974111        3.27475409460439     
   4.56445129339711        3.31524250937140        3.15980629054622     
  0.741351430418141        7.92772609758349        5.08986288889850     
  0.110276235953197        5.53689424549616        6.86133038450829     
   6.41055335283255        7.83984129983755        7.43172155773640     
   4.59376090476361        7.75427138748692        5.01858281780601     
   4.84797894865909        5.29199076913430        7.02984667254042     
   2.45598236361323        7.12701802782122        7.11353865771909     
  0.936772382321937        3.20912593844347        5.22027210278622     
  0.700459920737582        1.20386140580101        7.60894208060557     
   6.46736870155618        2.96857080300029        7.01801782066729     
   4.53862807426395        2.90283277255969        5.13766922525174     
   4.19337560253734        1.00591413301780        7.79280136508458     
   2.67482475493860        3.52849818833112        7.34377481694119     
  0.816935500807387        7.12771553315798        1.37287150356381     
  0.945579523291231        5.32720292188917        3.48910255598166     
   6.57390602712517        7.12582758258158        3.08860774911975     
   4.29968067036407        6.88986691915314        1.29088888210187     
   4.06940249889777        5.23140626216714        3.37310767419084     
   2.58385205282328        7.94645644948655        3.70081912137809     
  0.555553397103736        3.72168131362085        1.08212480333012     
  0.124907426763460        1.45943392715591        3.00417206012908     
   6.57778605493455        3.72026358773864        3.64306997323043     
   4.91609983131423        3.64748255386627        1.21300606493365     
   4.81284004131951        1.31035902585193        2.73504202693800     
   2.67709782096876        3.03895257344765        3.13600521340120     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.301136893941     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.450758318267957      -3.086140892730832E-002 -0.581122723428873     
  0.743845671306817      -0.523368403123704        1.45797613041208     
   1.04943906580992      -0.775157003428194      -0.156154916879013     
 -0.322990366187526        1.15033030191593       0.143351284424113     
 -0.733717146980094        2.35155554388222        1.59592399417941     
   1.25631802952533        1.72385288886564       0.420751350531355     
  0.250585396032263      -0.671447109659483       0.729609463813756     
  8.092513141779840E-002 -0.338492775406967       0.103533570836910     
  0.516773318026930      -0.106919944363369      -0.546683024139958     
 -0.217352826248960        1.00894738932850        1.90453851954631     
 -0.299819514566712      -0.881369631695494        1.03566651636176     
 -0.409941476761294      -0.193778240537785      -0.223436524376645     
 -0.675010366894956       0.402846456434527       -1.29262812216075     
 -0.119228274682977      -0.551132522427524      -0.722449801023477     
 -0.347934085567472       -1.08252161621557      -0.206194195546882     
 -0.119114403019218      -3.910185275210271E-002  0.437193153624428     
  -2.25746872697565      -0.758743675414126        1.50785876822332     
  0.166722387082551       0.641605317270508       0.439812352345652     
   1.04932899074770       -1.00680813863445      -0.434022592510866     
   1.53156238663538      -0.372711839003938        1.07133311992729     
  0.386292393079401        1.40890506237153      -0.787293975113920     
  0.282738595949981      -0.324361936989556      -0.587163231852381     
 -4.936674205516713E-002 -0.321633733760647      -0.214574795633438     
  0.457902593186652      -0.540089455856212       0.264591433946963     
  0.783446991710867       0.208180073797241      -0.216915067790162     
 -0.539766716086313      -0.165849085736673      -0.133027831742355     
 -0.265852363869904       0.524565667134867       -1.09737478219061     
 -0.669667123445891       0.219990526151060       2.070341202065353E-002
  0.385084775103154      -8.384119907446244E-002 -5.997259758204734E-002
 -0.581949764295512       0.345453291751513      -0.557715006004255     
 -0.195459557847684      -0.747320563711650       0.410403973113486     
 -3.463298117509733E-002  0.273989799705110       0.691678829261462     
  0.601149941202106       0.307944871545860       0.598644032527126     
  0.431741374457531       -1.79592010665712       -3.89927957500872     
 -0.871562052131900       4.589021797559305E-002  0.429047927291894     
  0.275055863714935       0.431963777837813      -0.411097409167130     
 -0.468186054279975       6.645744426198996E-002 -0.752378855736204     
 -3.720197222082163E-002 -0.140565543235199       0.515715178897513     
  0.249584494764001       0.709645545479190       0.520517526457399     
 -0.808229313111647      -0.366831573770717       -1.40290586731849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.1015905961517       -51.1508658871235       -12.5862878965638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.90498918734085       -7.40788322900139        4.55736086184846     
**************************************************
     Configuration num.   1136
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.017636325658414E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16855940933729      -0.351515246661252      -1.708245725987440E-002
  5.182459762203499E-002   8.02459613763340       3.245767776152521E-002
 -3.744515144097478E-002 -4.280691705572665E-002   7.96640004091995     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.89550243660793        4.83271991885463        5.12584537610069     
   2.87395974428623        5.06261563761803        4.87707993014613     
   6.92228149917815       0.958985999765786        5.06951694925902     
   7.35649337623677        5.21639582530379        1.30111456996854     
   2.94401972410453        1.05382744514326        5.19841767426870     
   3.15694311528540        5.58709639999561        1.07400610646209     
   7.25814436237278        1.23463012508362        1.00056233174909     
   3.19374827176769        1.39892119401837        1.16516808902069     
   1.06130034388733        7.23897039558443        6.97529361410921     
   5.31112413901565        7.19231095024781        7.15322630042823     
  0.987387784229373        3.24812086586467        7.05553937803825     
   5.07150196859122        3.09297496791268        7.01427526180040     
   1.03126364520621        7.46393107786294        3.15314142437772     
   5.14240495286999        7.26935075077233        3.14160140757057     
  0.911873329533329        3.29730607360905        2.99537113140012     
   4.99347006210734        3.21376410076775        3.15220107226649     
  0.672939115748498       0.165280032890348        4.88175957123673     
  0.684234771734503        5.42404037030359        6.75607667420789     
   7.24976209550676        7.65634362773401        7.24805766244193     
   5.59125556436167        6.87346309656251        5.21370217389651     
   5.55746808019340        4.98522443528038        7.23526578764295     
   2.83299973570834        7.04461719430417        6.28976512472610     
   1.37174843811341        3.02486642338986        4.99749504685187     
   1.49706382550043        1.10374541105076        7.35011565813785     
   7.12336941690589        2.76328366506879        6.59123754096403     
   4.60161501182750        3.46839983470236        5.13277959482479     
   4.74648846970724        1.10399098233613        6.75308664760873     
   2.74518397638601        3.71060864913773        7.36183172751280     
   1.28398486053579        6.97622208309837        1.30951094230906     
  0.753137448902823        5.36559937525234        3.37908950966054     
   7.27358817434309        7.22760995273365        2.65740999800934     
   4.99552112372251        7.52700913068883        1.14963604431142     
   5.37787248920665        5.21412348379383        2.78241239788644     
   2.95144515406637        7.08025470887009        3.40228922585085     
  0.538177860172664        3.59706052292593        1.18154531983485     
   1.07270716294862        1.27524095555104        2.63676230218584     
   6.95896295252659        2.92521713236915        3.54054480025181     
   5.29322660855081        2.98540582899550       0.985468039961306     
   4.68476525405504        1.28188711652506        3.34834102996892     
   2.96549762370009        3.61415454037264        2.69758954592426     
==================================================
     Total energy (eV)
--------------------------------------------------
  -317.063587996359     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.865582510586008       0.281472438089249       5.880396921944955E-002
 -0.829927547620870       0.221019449248794       0.678797180161493     
  0.233927447567809       0.385402821646864      -0.398301147039765     
 -0.769738176006815       0.143578717797909      -0.497428373628910     
 -0.498300988639199       0.872476470043129      -0.937727500532933     
  0.182415918622628       -1.48470931455873       0.388164440202976     
 -0.308960444436763      -0.707000636926351       0.295771694172887     
 -0.193916482786150       0.513751685817593      -5.524511203839643E-002
 -0.657102318979050        1.78365181243384       0.102271928821687     
 -0.597315067734760      -0.935478368260839      -0.676509295821932     
 -0.722622776178193       0.738153711930629      -0.840332330102251     
 -0.391530159429950       0.665273189895708       0.759999173574984     
 -0.833365065525978      -0.710742041293402      -0.345740929910918     
  9.549987078605236E-002 -0.676346592848572       0.271586264404342     
  0.660923902048439       0.169629159536399        2.29411016428164     
  0.114204317509000       0.264185260154436       -1.11547936086988     
  0.278633604647748       -1.67920441243992       1.669072390029765E-002
 -0.719155780623147      -0.170180287420530      -0.157781080721571     
  0.878790339906528      -0.561216251397258       0.648637574038772     
 -0.376892844353926       0.410435069919646      -0.386689766469008     
 -0.272800664350411        1.21299115579316       0.554080011154746     
  0.551037215549052       -1.26327920326571        1.52267518572076     
 -4.540612912343164E-003  0.327883541596638      -0.504989846109880     
  0.117110234262902       0.693296974047433       0.628617007174370     
  0.981947778952749      -0.410589748985998       0.768511963154283     
  0.524516856647324      -5.426597956465484E-002  0.337024886384207     
  9.107356584923663E-002  0.671183675398035       0.597758001387073     
   1.26614189275433      -0.201882936291064       0.515354125036335     
  0.624429174220681      -0.413351780538011       -1.28894004262398     
 -0.300112250070428       0.356294975457559       0.515789258494596     
 -4.472599522656367E-002  0.687672013282339       0.482779486825275     
  -1.08137550940362      -5.901162987575488E-002  -1.41271122935731     
 -0.603353292176056      -0.294974053611940       0.556220415619810     
  0.351281324475622       0.146794842576206      -0.266404215699754     
 -0.360001420928928      -0.291504897918108      -0.885598317599203     
  0.671685422324379        1.28374710113728      -0.915273116350144     
  0.567116496010612      -0.131436171222304      -0.693765007412066     
  8.976868823657930E-002  -1.21258895170483      -4.666441133725348E-002
  0.223250960168562      -0.518999332329375      -0.133065033041119     
  0.196032149976728      -5.810270873857649E-002 -0.420044064988727     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.7765825388534       -35.9993010074911       -24.2672088147080     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.4379592209937       -3.55340429142457        2.61985236982645     
**************************************************
     Configuration num.   1137
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.017636325658414E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16255514796605      -0.367540045975459      -2.585182754405446E-002
  5.175975855997562E-002   8.02099161019817       4.135093469121941E-002
 -3.745179432665884E-002 -4.281451113521991E-002   7.96781330492634     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.90792236389453        4.81270559797660        5.13713993905368     
   2.86629788638595        5.04538268773918        4.87036256240700     
   6.91196796349188       0.969320891647209        5.09017673966263     
   7.35118263824210        5.18023514958919        1.29737784201448     
   2.93197220765629        1.05132089280114        5.20706287548393     
   3.16116444367419        5.60026178611753        1.06897771124900     
   7.25143486683921        1.22049425770740       0.996015990877556     
   3.19717814349488        1.39494391985336        1.14789757329989     
   1.07548260778309        7.25134731997627        6.98646907740215     
   5.33617663060751        7.19168028169977        7.14348571039414     
  0.993745505976885        3.24934295178602        7.06854470306181     
   5.06848215559865        3.07044864167691        6.99067739324474     
   1.01788624007447        7.46987058188881        3.18004606482323     
   5.16570619413186        7.25609716286010        3.11502506726606     
  0.909665983677833        3.31446929584815        3.01924483164583     
   4.97609500843025        3.18756672708086        3.13365907765278     
  0.645617342303122       0.185268714912896        4.88740422808911     
  0.678776132830424        5.36589816001089        6.78917062385207     
   7.20371377816683      -0.356673602928305        7.13739066161758     
   5.61050592728335        6.86943822568379        5.18932931354192     
   5.51522504385081        4.98745827775301        7.25858214742290     
   2.82201951198435        7.04485097500780        6.31635709330478     
   1.38842089558497        2.95106098594633        4.96424285362230     
   1.53149179011448        1.07483617542949        7.41274827867117     
   7.11171600026536        2.72767104557851        6.57777158921029     
   4.60915985667529        3.42906726048663        5.12576464183796     
   4.77706561632710        1.12431205141847        6.74537333397711     
   2.78852108852563        3.69327294334214        7.41985107496405     
   1.25873879027546        6.96859184813330        1.34897539554193     
  0.690849042058863        5.34850026033218        3.40145054843621     
   7.26800746590842        7.20868974481428        2.66803672158347     
   4.96173369001908        7.51161713316250        1.15730988581203     
   5.36487165684765        5.16478205722560        2.76061172672441     
   2.91161038620353        7.08577172499608        3.37803713453258     
  0.541500187424639        3.62570540829215        1.19279006646486     
   1.05062683097856        1.21436901030094        2.64824611541743     
   6.97421327614914        2.93223987789192        3.51714881502061     
   5.28629559471072        2.94064211570522        1.03677465383663     
   4.72093560168286        1.29829930512517        3.38228991924903     
   2.90573455321079        3.59736481035144        2.69729142387183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.768129814751     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.648619153307718       0.471754768849644      -0.142516674502287     
 -0.652937943239431       0.328742368457329       0.617337110608722     
  3.568448521268896E-002  0.189390939848551       -1.12122428548714     
 -0.798226249398211       0.270838785426209      -0.354336202966989     
 -0.210776924115718       0.757091889157087       -1.21285746775740     
  0.128780413333511       -1.46066806113548       0.375060880712651     
 -0.223696286848228      -0.749753735118134       0.446102277998254     
 -0.160633878515982       0.506038527422611       0.281601620720184     
  -1.19501158745038        1.03411273084929       0.120399573374413     
 -0.936189305765585       -1.15316094794134      -0.588394498519780     
 -0.296064455573967       0.833001849310828      -0.649272401087371     
 -0.383712388604565       0.952721581174132        1.39663019079383     
  -1.12037308192294       -1.15152467046777      -0.497930721345107     
  0.101635431214751      -0.649366182793191       0.707549268585108     
  0.423713197191414      -0.236575366619182        1.86104054450427     
  0.434702676976244       0.481911275307503      -0.948796900700741     
  0.714111141886772       -1.93922935165835       0.207860541758140     
 -0.454249976876611       0.512057957744165      -0.228532900672430     
   1.22113063180391      -0.556901678524838        1.23150032541962     
 -0.565404571717496       0.204119445170941      -0.503509114546524     
 -0.151473551226032       0.939501906005732       0.367400675053813     
  0.636682286711407       -1.42666286715494        1.29428379342806     
 -3.261671630457548E-002  0.776340472802881      -2.311516444094349E-002
 -6.229501192473282E-002  0.944382825897989       0.223912448035155     
   1.12914456203504       2.245173484793498E-002   1.11743329321031     
  0.284989335687671       0.274933887019793      -0.113525547359023     
 -0.129142564733511       0.384261733226371       0.612637437541196     
  0.681403816966161      -0.417164688556367       7.656296427600563E-002
  0.636001557183140      -0.593666815899375       -1.58506037704759     
  4.205232902343230E-002  0.574090509066133       0.805021121361287     
 -0.248723047075247       0.629953968433440       0.298723960758190     
 -0.916855909204920       4.859948537348110E-002  -1.44876058625543     
 -0.802218523727432      -0.147053905623157       0.646251124974400     
  0.706956366941358      -3.852548676218238E-002  0.150345315184936     
 -0.361181120167340      -0.688725682418864      -0.801419269629373     
  0.776290708483120        2.25514327659074       -1.17976129880515     
  0.805398196537860      -0.220437856903842      -0.603940974142870     
  0.121348424406199       -1.16051334803589      -0.328491584462326     
 -4.585946850797739E-002 -0.835646538079592      -0.235135438332837     
  0.230942518322221       3.765493422924127E-002 -0.287058754458869     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1999937541106       -30.1195608911691       -20.3270829462325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   30.3550999546489       -4.43610875370648        4.36426846852103     
**************************************************
     Configuration num.   1138
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.086126938171548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.32160253233828       0.264691847880342      -0.113933284966942     
  5.056763440465063E-002   7.85684653698268       6.898773511534588E-002
 -3.762738950740396E-002 -4.301524976381427E-002   8.00517091739473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37154039454531        5.69680666262937        5.23521199773084     
   2.97501346773937        5.54717718282313        5.38470716780768     
   7.12327717080209        1.56987835253090        5.21343242389909     
   7.58915916075714        5.91777563574867        1.15935656005399     
   3.29012383887821        1.29758129788853        5.14484370385081     
   3.55679151036670        6.02095263921422        1.41698831258368     
   7.76862941612171        1.92889350522327       0.940377106103360     
   3.31844414133962        2.12382731144957        1.13466603220523     
   1.37489682509428        7.58472859900036        7.24541040584528     
   5.51632724939267        7.71757576922232        7.26912809419987     
   1.34410855075472        3.67953625445066        7.11020196587410     
   5.39132058679496        3.81921522092755        7.14150334399543     
   1.20429181244535        7.55111871000720        3.29075888836143     
   5.62528278624441        7.83771849243960        3.10185614250440     
   1.23293411183368        3.49999709650682        3.38880576537285     
   5.63399095861334        3.59732262446756        3.11424873068494     
  0.981227366503404       0.137680911992581        5.08147923142301     
  0.800304662863439        5.54208148238230        6.88214116384106     
   7.60748707085102       0.369780209337297        7.15090941587925     
   5.74579149296615        7.51337977188491        5.26297438269664     
   5.72892859329663        5.82054476604340        7.47169729337311     
   3.22103598316367        7.13132863829424        7.08717318469854     
   2.07351697443133        3.29272683449829        5.17873238663186     
   1.52858955253059        1.77120951221559        7.42831769699366     
   7.44637465683432        3.42572085367375        6.67657788882952     
   5.11334421021385        4.36458274477729        4.84411077002998     
   4.96104001690674        1.69197011483230        6.72834565944947     
   3.31634189872286        4.06159729707887        7.66927713934760     
   1.51332525421002        7.37327363382245        1.30284844453608     
  0.916682796111743        5.50923942629022        3.78479511818446     
   7.74317652326342        8.07340251511417        2.58703906019693     
   4.94940049754334       0.251482459031898        1.07894217188452     
   5.67550644759221        5.90451463049055        2.64377878632844     
   3.06905546620984        7.14942404928975        3.63437097776421     
  0.604342193247125        3.77193838652841        1.28902813360232     
   2.00201086286652        1.61458742482087        3.01965644790789     
   7.64411603529352        3.38908123843116        3.47279906950540     
   5.61053177404808        3.50205075398864        1.18878699891356     
   5.31533673270662        1.89325435465462        3.48936561971493     
   3.15118810883894        4.06970460720194        2.70570401450295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.149377824600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16101871949055       -1.15930848281344      -0.463584068548772     
   1.37634542561018       -1.24211916162676       -1.68509986609911     
   1.28395570735975        1.98064277841279      -0.493612110301200     
  0.232426306494479      -0.498197582776155      -5.441515949715875E-003
 -0.521398678160023       0.659741979009363      -0.543072733311383     
  0.121598938518307       -1.20393851505147      -0.352484358143475     
 -0.104573411091310        1.71022782151790      -1.573986052991382E-002
  0.892457607425234       0.569835996027912       1.629313529909648E-002
  -1.28514332840768       2.840368884900724E-002  0.250529017551703     
  -1.23375881038011       2.956296679551062E-002 -8.050955695568336E-002
  -1.08435577418722       -1.08102513519183       0.897748439011368     
 -0.365094552027074      -0.394598014112062      -0.302523611372781     
   1.87690155052143      -0.100238283488544      -0.380899159303599     
 -0.428071042016556      -0.884225343001666      -0.505599820207438     
   1.49258012008889       0.743344380636089       -1.21981973903516     
  -1.10236838902306        4.28164595546133      -0.386386716727409     
 -0.235166326575069      -0.449688547971105       0.634127990441624     
  0.483067806846208      -4.862372204123131E-002  0.292151521814178     
  0.563560410819526       -1.14635237024911        1.05046878724793     
 -4.100068411234279E-002 -0.304765462303582      -0.936114349060937     
  0.834669888874932       0.212499180480656       0.246037483482511     
 -0.719964539119227       0.910556620675952      -0.315916506228141     
  -1.04004759877808       0.571121515786034      -0.381863005965121     
  0.625678987927365      -0.169017350385639       0.515121740973446     
  1.546239580583399E-002  0.715075098997870       0.168985203921495     
  0.841375485670940      -0.552284868608646       0.863463147745385     
  0.622361447585349       0.580280129234571       0.534197778881002     
 -0.522373324602131       0.196237590513976      -0.590860476033151     
 -0.173239500606366      -0.374333626579107      -0.177859407622481     
 -0.677497782372091      -9.488053446802908E-002 -0.324598356741537     
  -1.36472878847344      -0.290515987482719        1.07257362831062     
  0.474563984783027       7.753508469723273E-002  0.470538639173953     
   1.06680199135765      -1.872607720067631E-002  0.283961519221672     
  0.730837296927183       0.343539856855143      -5.731658475581466E-002
  0.485701204011480      -0.179244629118781       0.507938446357435     
  -1.53715176933448       0.535689306702425      -0.252952239128911     
  6.446669239145290E-002  0.120087537316170       0.505955580444192     
  0.921128003267154      -0.839079842587827       0.476005996585800     
 -0.986670182968930       -2.70906928229827       0.596787243664245     
 -0.437075262626231      -0.551080945871506       6.044215636893852E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.7002805274548        15.7605752437817       -1.33565488062122     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.39777545351829       -9.35111941297905        6.91271182288548     
**************************************************
     Configuration num.   1139
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.086126938171548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.32928632071209       0.258749402229392      -0.120089541738990     
  5.051305632728989E-002   7.85387563978496       7.656134842942125E-002
 -3.763058227692728E-002 -4.301889970552077E-002   8.00585017434225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38266127588477        5.69429482123062        5.24225082496280     
   2.98684254491142        5.54049407472757        5.40268263401510     
   7.14226663805728        1.58204696878054        5.21603779939774     
   7.59268994280721        5.90776882052436        1.14909271665122     
   3.30717649065422        1.30071426791663        5.13744900720104     
   3.56089247973448        6.01451677826541        1.41113302320216     
   7.77817091647463        1.92348167539158       0.943688049886614     
   3.32968780579957        2.11211626218753        1.13397925678676     
   1.34873402083978        7.59150305245495        7.26404469359345     
   5.54004565135407        7.72431790496489        7.28449490948272     
   1.34970564433382        3.68954628738158        7.10332765072607     
   5.40832024737692        3.81053046330239        7.17391572809271     
   1.21634127205277        7.52448832934439        3.29039211545878     
   5.62332369095077        7.80869670616038        3.10830392972397     
   1.22365219139615        3.52115098065325        3.39561383859351     
   5.62618294431132        3.55204535237477        3.10889367921103     
  0.969125527498622       0.124964068633934        5.03177537471855     
  0.835323293935602        5.48078306861539        6.89853264657031     
   7.59176354019317       0.354732924154526        7.19850242535909     
   5.71229976299842        7.57379927749311        5.26242745177221     
   5.70292563093316        5.82650283905932        7.50817633777032     
   3.23384932996425        7.12154705104227        7.06234798033490     
   2.09225187809395        3.31477342342702        5.17997355661885     
   1.58213118527911        1.73299167405727        7.47371572765161     
   7.44692216937048        3.38923839561672        6.66388674471339     
   5.11166348400260        4.32296050868703        4.83928153611965     
   4.98800406821667        1.65409868346529        6.77238583927227     
   3.36318185064870        4.08572322117539        7.65671997681757     
   1.50407575440697        7.33751815149457        1.31558692834227     
  0.889877818274836        5.48328967446840        3.78009373311110     
   7.73694399987388        8.03301757111853        2.50930630272864     
   4.97676827791482       0.291154930422793        1.06389247893154     
   5.70834103813470        5.93218169387606        2.69337003127978     
   3.08100805562925        7.16975861811680        3.66477975841529     
  0.623985379599092        3.75091651935473        1.23131108872808     
   1.99936937382443        1.59522548049289        3.01952833030120     
   7.65327787646079        3.40938525701902        3.47793251926760     
   5.63712903917303        3.47379893789246        1.20130516667776     
   5.32604571267792        1.86192967631755        3.51876901337971     
   3.14638243424993        4.07904780932481        2.72182013739496     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.984973594132     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.29116755282600       -1.11551811704102      -0.602163018434463     
   1.54078011098580       -1.09150312272738       -1.72533712699778     
   1.19009469923436        1.70732741769128      -0.437178387462267     
  0.352858463023203      -0.452482379871675       0.129979980629215     
 -0.472453897452827       0.513863086711597      -0.302871355821529     
  0.166024285635963       -1.09478012979548      -0.380001159086493     
 -7.778547850879754E-002   1.73154562724149       9.903257147066869E-003
  0.725581406978321       0.621636644101166       7.285576705173248E-002
 -0.601547139915336      -0.250880187461316       0.107352302935847     
  -1.43568002301208      -0.144248817810508      -9.301523684484043E-002
 -0.726229116306227       -2.23066292067875        1.25500401062218     
 -0.457833853009177      -0.428622044779159      -0.482069969837598     
   1.42554446324596       0.137522017130455      -0.734927468944024     
 -0.324901425561091      -0.408810010207102      -0.472171269107232     
   1.61747914704113       0.393823114537070       -1.37515826527928     
 -0.919680282681809        4.57259109356145      -0.103309224529110     
 -0.499649512001024      -0.412367502514926        1.24254530109264     
 -8.607279949628900E-003  0.600311348942520      -1.662001201057354E-002
  0.606088716870913       -1.21494993137203       0.452995994227240     
  0.299185409698838      -0.858281811352244       -1.01021926349443     
   1.06271975574081       6.025019673693050E-002  0.131985347708433     
 -0.833091680980652        1.01423999719268      -6.227127843413179E-002
  -1.18319261468600       0.352647725207550       0.225423280110289     
  0.313771639784138       0.628773530596775       2.032211457724958E-002
 -0.126754101211421       0.925494693517067       0.238890328269683     
  0.951965377782742      -0.489872321563499       0.865922607022377     
  0.376742246333891        1.16959955762519       0.295465862099778     
 -0.457959718338037       3.093424878817461E-002 -0.424448863652411     
  0.105844665668437      -0.516704247587457      -0.167461618114787     
 -0.586305448736400       0.301897115173348      -0.254516319714098     
  -1.06908090989591      -0.375095747184855        1.56559569458308     
  0.338119834989559      -0.273045424304063       0.964853732784253     
  0.816971755902660      -0.190763647814152       3.372355283430549E-002
  0.735041258817979       7.423989821314181E-002 -0.277329064959550     
  0.418791336769376       8.581400031319175E-002  0.356151450281782     
  -1.45952716236774       0.613725584728884      -0.328492854920719     
 -1.807196093186902E-004  3.217577719423913E-002  0.427884745995023     
  0.853977514903909      -0.691410593095700       0.480562789797564     
 -0.980383558376744       -2.82017541871801       0.450415136158351     
 -0.400301810018694      -0.518298831235914      -8.670723456909463E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.0929943995126        23.5605021423199       -2.36840267688396     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.18791993179332       -9.14952078616257        10.0803444387647     
**************************************************
     Configuration num.   1140
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.086126938171548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.33396669796397       0.251577961167615      -0.123516956325459     
  5.047330466700328E-002   7.85216083029602       8.270092309742039E-002
 -3.763471010992576E-002 -4.302361860230573E-002   8.00672836464765     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38915558692257        5.68990190819989        5.25052964504796     
   3.00144875210452        5.53281805739203        5.41926626019496     
   7.16024344194945        1.59651208972131        5.21965037802865     
   7.59415367998771        5.89711043707205        1.14077000151484     
   3.32242995095334        1.30301373460626        5.12998153489322     
   3.56422331233816        6.00593644488611        1.40494149236965     
   7.78500539588968        1.91859552301999       0.948849212931734     
   3.34064636254555        2.10155646031013        1.13487363538328     
   1.31873672428970        7.59825567767132        7.27950449339650     
   5.55618394426482        7.73330494072620        7.29888371235392     
   1.35363189786724        3.69077429134832        7.10229843181797     
   5.42129845160113        3.80114242407961        7.20398310072920     
   1.23207457354643        7.50195095806963        3.28458876301918     
   5.61835343956074        7.77807975109000        3.11540758859566     
   1.21924965928755        3.54509216258109        3.39598306770596     
   5.61358149733890        3.52221975028865        3.10282895798828     
  0.948112843189158       0.110929522478308        4.99588260802060     
  0.872327726291428        5.43491276428410        6.91588128302357     
   7.57994146128907       0.319968233819164        7.25736218895145     
   5.68011945339453        7.62711429814803        5.25035429308434     
   5.68969041624080        5.83317809975466        7.54728877608821     
   3.23384432135256        7.12920585422090        7.03507260643465     
   2.09542109641127        3.34614591506314        5.19161010930236     
   1.63797836380386        1.70081741361733        7.52119330596778     
   7.43953459124706        3.36648359916289        6.65695070208734     
   5.11981679956927        4.28142591837679        4.85475655255499     
   5.01814922041917        1.63142463980641        6.82304757795252     
   3.40338139611294        4.10973689136795        7.64355352852677     
   1.49143414134311        7.30021787670644        1.32415894440806     
  0.854776779258314        5.46069951397329        3.77534632541826     
   7.70702576904483        7.99182061835583        2.45651494473579     
   5.01083904887394       0.325813329555966        1.05784949479423     
   5.74569280885008        5.95374819623291        2.74439840527502     
   3.09979915120222        7.19210689973038        3.69512221951468     
  0.650838797488880        3.73030772385665        1.17639585403748     
   1.97576089925076        1.59476623430649        3.01731210594605     
   7.66115443406326        3.43332539987587        3.49115660875750     
   5.67564864008309        3.43547627453025        1.21245053009415     
   5.32602903605856        1.78290402340265        3.55448526355114     
   3.13532425377277        4.08165431439130        2.73767055377991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.999830761037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.25202966827701       -1.06683535094534      -0.752960544735617     
   1.59990173318510      -0.891320328607038       -1.69871484834117     
   1.04247972160037        1.34620402316610      -0.470229728123185     
  0.504611745859900      -0.372957160352059       0.249697708847412     
 -0.472429065874432       0.459146685532808      -5.921058541612752E-002
  0.155646534879947      -0.948211009180290      -0.432592006832018     
 -3.760957803071927E-002   1.63005455668149       0.145988243163559     
  0.600681217409020       0.595048412165178       0.205079697010740     
 -8.601648808655844E-002 -0.494683663067348      -2.597411586053839E-002
  -1.51977054620938      -0.453626935722812      -0.100455046619294     
 -0.392568716607962       -3.12906825535350        1.49941942140405     
 -0.502732817206348      -0.411495732308138      -0.627170162237940     
  0.871498329965147       0.374833218050593      -0.870923640231680     
 -0.200008056204119       3.921610508842288E-002 -0.366384030602113     
   1.46172374824615       6.354586199276838E-002  -1.48872695349026     
 -0.865680586970997        3.71807287883447       0.495115247940630     
 -0.634963821822195      -0.369585729718433        1.59204698499330     
 -0.440800121967087        1.16393812340814      -0.295641974721743     
  0.527840723671337       -1.11633859008416      -0.135212551588338     
  0.563340558477854       -1.34317980369618      -0.818626827468887     
   1.12156352748233      -9.445048753465358E-002  1.910000004379147E-002
 -0.697700068536815       0.987924408327733       0.135857672044028     
  -1.15212844231486       9.153636163060050E-002   1.24824475179482     
 -6.319407626039854E-002   1.16009016167979      -0.436068050538049     
 -0.276408447647661        1.07374461581403       0.384080629772258     
  0.966543366593260      -0.476412936607015       0.763830993983186     
  0.105984037243756        1.69636334070141      -2.020932216817503E-002
 -0.226775605278851      -0.133196418537433      -0.201249996175425     
  0.360215688990857      -0.631218009710785      -6.383479702023769E-002
 -0.428644666897769       0.813247282573220      -0.207383830886806     
 -0.576186579460248      -0.352307380698446        1.86538457424091     
  0.139211166223890      -0.617744854815925        1.33508181636116     
  0.516755850423179      -0.561482270933997      -0.199171041611794     
  0.632482333798470      -0.143811748109127      -0.534681680725943     
  0.410241761010317       0.340808268424420      -0.249405211756848     
  -1.30529177448215       0.460969018621207      -0.392852991300967     
 -0.113257487522681      -9.824073979506377E-002  0.310997704374141     
  0.703392201748935      -0.485124563074051       0.395055652933605     
 -0.813781044663293       -1.39859412301925       1.825961584210663E-003
 -0.246724981534906      -0.407870453454995      -0.201421917508105     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.5147417910226        29.9336751195471       -5.07122554538351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.50621034771199       -7.39155836176140        16.3698350465157     
**************************************************
     Configuration num.   1141
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.086126938171548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.34284123283194       0.234093234395851      -0.125203782540649     
  5.044171370556853E-002   7.85641018288847       9.537124146154694E-002
 -3.764632928427337E-002 -4.303690152445739E-002   8.00920032663884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.39717816212191        5.67838586278874        5.26567717034541     
   3.03900446674313        5.51961497033401        5.44937148962488     
   7.20090854572977        1.62913756941969        5.22533414018828     
   7.60265128595475        5.87818293549180        1.13126381913664     
   3.35426709371483        1.31292445392281        5.11927819969249     
   3.57371219747544        5.98909483804378        1.39325623776091     
   7.79559142498567        1.91318277383341       0.964160323231766     
   3.36372870242923        2.08734810322283        1.14193656722641     
   1.26547120420974        7.60818257651038        7.31054475507518     
   5.57097392138309        7.75301327908238        7.32700908602463     
   1.34900429224014        3.65505488190261        7.12790466363871     
   5.43969721782960        3.78067246751946        7.25843417164725     
   1.26664455728990        7.47429748758979        3.25903383822557     
   5.60669777991424        7.72727346538217        3.12632294954699     
   1.23344853781285        3.59343612348136        3.38170869284113     
   5.57848280963938        3.50604340010523        3.10387206434567     
  0.875604662323233       6.927269212154651E-002   4.99547643260679     
  0.921265256747192        5.42707714075461        6.94093497019250     
   7.59217395035115       0.198878980609682        7.37206923872856     
   5.63829720616146        7.68383227764351        5.22010130432477     
   5.71207823287453        5.83913549844506        7.62557324321166     
   3.20580329494602        7.20330580682169        6.99817616204749     
   2.05507990739295        3.41291769330637        5.25614526655048     
   1.73210214141475        1.65749418861439        7.59302286858894     
   7.42189166470021        3.37034306607037        6.66162137742446     
   5.17316087489663        4.19115628730105        4.94861061780184     
   5.08981112535237        1.65050832349126        6.92348919830749     
   3.47537864932001        4.15039641467351        7.61886704490058     
   1.47289691038522        7.21099302600765        1.33830851103398     
  0.771690257692176        5.43557370738776        3.76781044594747     
   7.62152235647572        7.91281403333253        2.44205848240103     
   5.07630047591945       0.358805497815469        1.09204076170553     
   5.83689908486122        5.95080917498002        2.83393691532224     
   3.15036645504792        7.23300645769292        3.74005357063405     
  0.737472244505345        3.71138183541488        1.06503685083998     
   1.87421576793384        1.64675543810668        2.99649590661302     
   7.67257450631949        3.48451493691365        3.52858391525036     
   5.77963235640559        3.34961765792314        1.21930293076988     
   5.29157418538512        1.58961843045123        3.62763341343598     
   3.10723533676116        4.07961214018067        2.75574397633034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.397365028475     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02760605311481      -0.926413366724489       -1.00758414515343     
   1.37238993866660      -0.595109743449848       -1.55817069218486     
  0.488737938643218       0.684690002347736      -0.835310565956182     
  0.756440621952119      -0.233594804367799       0.651743601847403     
 -0.571340908535727       0.452215110238965       0.162241370800715     
  0.201637377021903      -0.738379218306295      -0.321345920312688     
  7.342981043868613E-003   1.11182734915528       0.708391353942039     
  0.620353861557353       0.484128359157737       0.610010653481991     
  0.719072006469726      -0.876665783126472      -0.361086764514776     
  -1.39615439994249      -0.818235223925228      -2.607295524069047E-002
 -0.240766508429982       -2.31750831537343        1.37933433985125     
 -0.350927780163434      -0.227079106876890      -0.993188755819984     
 -0.419391930874628       0.643382118355762       3.853140270511082E-002
  9.248293218254894E-002 -1.373001600262910E-002 -0.102177995449775     
  0.852969286892749      -0.489300109183869       -1.00905629933479     
 -0.351452563859123        2.13041094875104        1.36373850149535     
 -0.365090572542471      -0.304881276167906        1.24849889016075     
 -0.551835841010885        1.17270809158526      -0.418334062397772     
  0.603114693481770      -0.480196602570212      -0.806703446351821     
  0.922440435825432       -1.98685389337932       0.612703690945425     
  0.610295285129191      -0.148798654103007      -0.280567862827645     
 -0.744577891510612       0.743716418512990       0.391950127256289     
 -0.861802549476465      -0.565309386254585        1.46504642435265     
 -0.854352443760256       0.909034967408451       -1.02998688604649     
 -0.296685771718389       0.986475786222976       0.744796130811779     
  0.512921903189823      -0.332152568988248       0.448971256800437     
 -0.186473766137287        1.75274603798373      -0.559706986522421     
  0.138548851584496      -0.414763545654083       0.213880797496168     
  0.696942728201459      -0.512465267081350      -2.780267109504704E-002
  0.223109710813225       0.947637099914916      -0.294147840697408     
  0.546582924008137       0.255043061459226        1.63604679458316     
 -0.354950991304438       -1.02054317717393       0.957034116783020     
 -9.430853667591156E-002  -1.56109901188796      -0.551929295780304     
  0.262408929431909      -0.320289599870919      -0.881970679886986     
  0.228224277078459       0.392669946017761      -0.431014971256377     
 -0.830163743764907       0.365983936796795      -0.345624319688366     
 -0.620322454337283      -0.528417951769852       6.132689696528888E-002
  0.230420025345330      -3.477295677604711E-002  0.318743738566340     
 -0.594531842720936        2.46103908819814      -0.795506857988587     
  0.605230449101471      -3.758916354299480E-002 -0.377610859769450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -51.0451864737067        29.8336037437668       -15.4570555036443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.59701840668856       -5.58542738634702        21.6765533050181     
**************************************************
     Configuration num.   1142
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.086126938171548E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.34586468404370       0.227622643402847      -0.124678021859740     
  5.046320587439537E-002   7.86106665524983       9.722914966226620E-002
 -3.765338925083117E-002 -4.304497240655249E-002   8.01070232398217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.39636263680023        5.67358195191159        5.26872501269153     
   3.06120562189875        5.51317431256393        5.45805746525044     
   7.22084119079605        1.64947199189803        5.22484714404666     
   7.60844703908015        5.87350054512944        1.12661866197772     
   3.36994318232798        1.32080541350799        5.11404958835310     
   3.57978862104878        5.98020149544137        1.38293485391975     
   7.80035961513419        1.91653817026822       0.972960798758346     
   3.37651629660714        2.08481805100714        1.14665622980407     
   1.24278581563029        7.61024444681442        7.31672414967504     
   5.56634123416285        7.76132493726082        7.33423965951855     
   1.34172417954544        3.62438553639409        7.14857138521787     
   5.44530753138524        3.77150692089814        7.27511976966630     
   1.27889737020544        7.46866953954621        3.24033492645056     
   5.60005567965613        7.70846468338040        3.12592696420384     
   1.24688979260514        3.61567354265607        3.36876069233082     
   5.55781180957931        3.51487500613880        3.10972220698420     
  0.826665831011727       4.502632174042589E-002   5.02244795697425     
  0.928160771957430        5.46833224310702        6.94130746073412     
   7.66248859544011        7.99004741698007        7.51075868103149     
   5.63515414655655        7.68257252435742        5.20760074621038     
   5.74298087717670        5.84280262153846        7.66176808202879     
   3.17572339910643        7.25921350786866        6.98662472446321     
   2.01329502717750        3.43865614779841        5.30866326597365     
   1.76150262394545        1.65891442397045        7.60981219129406     
   7.41167255691058        3.39452042837487        6.67929852676804     
   5.20637998665133        4.14318503320375        5.01454527526018     
   5.12346819539708        1.69900809662412        6.96510919196003     
   3.50930611278631        4.16819401106667        7.61108448987360     
   1.47471861692999        7.15793663794925        1.34479424963994     
  0.729323764873770        5.43995458870813        3.75504769225970     
   7.58045244966469        7.88338769493579        2.46275385300252     
   5.09771024709554       0.354080754938688        1.12829911036273     
   5.87477272471123        5.90409578199259        2.85910317121364     
   3.18208965757097        7.24883659019475        3.74669713002953     
  0.788904692077272        3.71344340484084        1.00840566303336     
   1.79984571158231        1.69596961295516        2.97764779738153     
   7.66651405636263        3.50773950879936        3.54467065181429     
   5.83713802731465        3.30517836313187        1.22271793078677     
   5.25870747249153        1.54337559656258        3.64933155309791     
   3.09645863512068        4.07687165522445        2.75869083952356     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.787315041518     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.785832970493139      -0.818666934737309       -1.07898241402575     
   1.07231128632843      -0.490634865586126       -1.40084335562239     
  0.257544368750219       0.551074119919304      -0.991023425032826     
  0.985464343610232      -0.268944965958332       0.873141365355329     
 -0.745707403787756       0.479646750350880       0.220487472529250     
  0.176142520049010      -0.680416392069399      -0.204256416204661     
  9.871798560098594E-002  0.797128956986605       0.941877430905738     
  0.557811795616756       0.444392979412607       0.811065966675498     
   1.05477344615495       -1.01724906869674      -0.514737675621886     
  -1.20191464056451      -0.574901822597666       4.075252142858481E-002
 -0.347317511158246       -1.01283607825607       0.996103500652720     
 -0.134529072539190      -5.825763520488525E-002  -1.11144769895748     
 -0.908786316901609       0.646964953693416       0.704662251499174     
  0.196100959087630      -0.484176090535139       8.688186700318482E-002
  0.261692231822132      -0.565926712253331      -0.640170728756583     
  1.147799260281731E-002   1.87235093456337        1.45885715131297     
 -9.409209291658939E-002 -0.194070048524103       0.803419068101875     
 -0.294320885082376       0.508588188473542      -0.311384930917641     
  0.465284228178149       2.919942003095334E-002 -0.825833353163292     
  0.960775036975085       -1.96682856806589        1.22695742448676     
  0.115305499900098      -8.502622653046797E-002 -0.506788167554172     
 -0.629403663911541       0.496017088671045       0.376862139740939     
 -0.586527773974054      -0.757279773332352        1.01269728304322     
  -1.16404023485247       0.406389937426255       -1.13234428080028     
 -0.271591240202999       0.751877288053415       0.819244967050875     
  0.148859504078638      -0.170355073273858       0.326220492130245     
 -0.198307210249891       0.904399554625552      -0.666992612250232     
  0.296958626680278      -0.483086098671357       0.393047951965782     
  0.736083640039320      -0.276074571561764      -7.830394498505762E-002
  0.575121883422031       0.814241137656438      -0.354881914594350     
  0.929040707018192       0.614742479811920        1.32161615556607     
 -0.563630066329013       -1.04443389956295       0.405876292506879     
 -0.461189274557999       -1.19241081220981      -0.504649979744071     
  9.973940357309939E-002 -0.306299428967712      -0.901506883548764     
  1.115282935396155E-002  0.315883756681425      -8.050925920145013E-002
 -0.466437295159190       9.720531962608793E-002 -0.353025471848934     
 -0.567432015232565      -0.748144242177802      -8.330533528437596E-004
 -0.120428515737845       0.240071892384726       0.244887171637842     
 -0.466377123377088        3.10557785562764       -1.03449562969315     
  0.989153194017206       0.120198190429102      -0.366251445643837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.7054870886001        17.1365840750614       -20.6985242859499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.31355634795408       -5.89525573562526        23.8324052248787     
**************************************************
     Configuration num.   1143
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.188872326853751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15156927482494       4.840895930320576E-003 -1.008527817590241E-004
  5.045934739185327E-002   7.88827770333713       0.135832461507334     
 -3.760560426779135E-002 -4.299034509894469E-002   8.00053614021371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17850515882929        5.42145366096239        5.26459802197041     
   3.29839342427707        5.34738061976078        5.46900122220471     
   7.29100036980292        1.72207665396641        5.22535474667114     
   7.62061307375080        5.75720060250378        1.27438663730462     
   3.28678896553916        1.50781961840510        5.21178891605517     
   3.59486776859234        5.60291708274696        1.34663547531643     
   7.61189485556998        1.77725837221863        1.41958827655048     
   3.52649866480390        1.84327663707226        1.39063196188310     
   1.28646190574439        7.43555322006377        7.30828674417034     
   5.27805206617686        7.45235930881832        7.30515821228096     
   1.28902194698037        3.53297188616018        7.19469933100845     
   5.26247543934702        3.50776556099500        7.37757486635416     
   1.20161182802812        7.54302263480505        3.51693756830151     
   5.21826985229701        7.64441328467856        3.57923981971606     
   1.31977518579771        3.56337446944918        3.34601920854282     
   5.27092658036824        3.68997537941467        3.34619387036369     
   1.06340636239087       0.232376789115993        5.40137280218485     
   1.01051338619845        5.54536460584915        6.84890415120327     
   6.98776388317326        7.71192936885232        7.88399235898202     
   5.74950340906203        7.33936886128005        5.60045407218882     
   5.45758794978723        5.51049990510712        7.75289551614735     
   3.35851542626361        7.15660856698619        7.14455853572384     
   1.41176991215629        3.06551827200309        5.23167256066392     
   1.23629349085591        1.69816765010591        7.74755036259123     
   7.41164730789229        3.43906885648715        6.94171511275786     
   5.27711901027028        3.97766604753344        5.46450758315645     
   5.12755469502277        1.57335998248654        6.84075068690129     
   3.10472246680699        3.55635543883686        7.49279341629860     
   1.29648731130486        7.07396554915462        1.16974338519065     
  0.855144905957726        5.68069030333566        3.86896586491660     
   7.24650879594841       0.248376571721201        3.19348518837868     
   4.62081393628334       1.924921433869608E-002   1.01606737488642     
   5.74096902092153        5.73351878263018        2.99557863261056     
   3.37420546314185        7.17673342216427        3.89690336394522     
   1.01108489318763        3.81964442895266        1.42743197158564     
   1.67655395764337        1.61575347997059        2.99938034816157     
   7.11447122713273        3.56483920787384        3.57280046370952     
   5.37825134651858        3.52320075461445        1.45355933762647     
   4.94874808572607        1.65556661787614        3.58649889739693     
   3.29297294037314        4.03496075445066        3.18706996959828     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.597637790917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.698721556145680       0.295738007477981       0.815989012499591     
  -1.01992113381962       0.917473502736743      -9.668755297135402E-002
 -0.246535980010659      -0.556458715254166        1.22680316234778     
  -1.31048067877760      -0.842511249409614       0.238147053242357     
  -1.22309145738610      -0.540275512295140        1.20645150882873     
  4.083569139726723E-002   1.08022295966524      -6.560565739158100E-002
  0.176118982922228       1.612336052231765E-002  -1.30713068690215     
  -1.57378433449265       7.871200556375425E-002 -0.902039138549210     
 -0.147722663281539        1.44676592850347       0.112087613647903     
 -0.879029626134714        1.28820664175719        2.92827786819299     
  -2.71437370112011       9.997221945241094E-003  0.891606614151858     
   1.08717704763859       0.173084830054232       2.923420805268705E-002
  0.676752317643508       0.383051998484659       0.110538678507624     
   1.99494988250061       -1.45920886180494       -1.50717226667910     
 -0.702759064421475       0.832986571188613      -1.598789845071286E-003
 -8.584965103450945E-002  0.834833022980745       0.784242805252414     
 -9.230381487843230E-002 -0.442948380794050      -0.294181589698831     
  0.218442601449801      -0.350984982740403       9.734786408550801E-002
   1.83943357991983       0.104252371846971       0.501053763145130     
  0.193620608312947      -0.576471990355847       -1.94264564072035     
 -0.244028691170974       0.237723036581301      -0.227261090431102     
 -2.158181331432555E-002 -0.338557623912360       -1.39337733905909     
  0.514272804405769       0.688767072737326      -0.951220523759640     
  0.223561077690595       -1.65726930190358       0.398030707398298     
  0.348167329204567       9.197589520463784E-002  0.645314934739182     
  -1.40831487560989      -0.103712623783150       -1.57472806755608     
 -0.381441411748501       0.225538521347303       0.195203535905361     
   1.84578057238730       0.959766890016224       7.827056741188690E-002
  0.795050938853765       0.225451658199871        1.21534402784045     
  0.596595075751138      -0.825033667065504       -1.01343989494821     
  0.153211966578410      -0.280069588719040      -0.505123591299715     
  0.556713539783261       -1.00468081627646       0.978420169463671     
 -0.785811572872791        1.08767829720250       0.446362908413889     
 -0.518709544623247       0.296035978650707      -0.298983235385125     
 -0.354217584896762       0.485402344592751       0.660217468997227     
 -0.449529442927406      -0.388605355824260      -0.311624156821499     
   1.54314903738263       -1.25691133799700      -0.172257541184878     
  2.474766958632085E-002  -1.13501902524377       -1.35967345014534     
 -0.391782625890234       0.158194041654664      -2.657425992735176E-002
   1.02331430804074      -0.156830120542146       0.389213741308273     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.06386235438528       0.435458817684861        13.0190212035221     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.50067738237807       -2.22384637951302       -6.09884754290615     
**************************************************
     Configuration num.   1144
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.188872326853751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13336628038813      -1.031220419593616E-002  3.974520223945462E-003
  5.043496953891385E-002   7.89225313716962       0.146576480815281     
 -3.762426169324231E-002 -4.301167407834993E-002   8.00450547961169     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17141462158160        5.42040159538248        5.27340445039035     
   3.28585654220397        5.34804141981231        5.46806924812628     
   7.28405305485643        1.69797937755227        5.23798734758571     
   7.60222564594423        5.75403976589466        1.29334939136678     
   3.26752126416138        1.50735546590921        5.23414511676850     
   3.58463208322139        5.59175902611279        1.35122722082857     
   7.58940523625207        1.75025410507616        1.44041896725079     
   3.51863580473705        1.81686119729734        1.39667635701199     
   1.30543029367837        7.45576186168294        7.34461830107273     
   5.24814700750840        7.45751882239314        7.32624010382925     
   1.27515601494474        3.54252843799986        7.20851730073323     
   5.22757916454415        3.47930521609425        7.36871356767689     
   1.22611518427687        7.54703890538625        3.53520153201354     
   5.20290036262314        7.63743804217437        3.58224374752705     
   1.33664074846967        3.55833374072737        3.35069227074467     
   5.26896164649846        3.68394168174451        3.33470259785613     
   1.10710085412849       0.271548267900304        5.41663633434029     
  0.993454558235243        5.60261198323535        6.86634232668984     
   7.01546056886773        7.69969317642877        7.91258448810314     
   5.77557263430014        7.32629955419137        5.59458580178273     
   5.42910418049627        5.45488016875819        7.82466237345379     
   3.33358050680499        7.17319917786958        7.20351225431253     
   1.35784423950549        3.08117486834706        5.32154648866607     
   1.27692978258043        1.64691106961397        7.75626728618227     
   7.42909559744878        3.43836477213078        6.89671497342550     
   5.24000340568849        3.91200897476065        5.45922846219294     
   5.12590972142047        1.56730519550360        6.85542796626838     
   3.12648165408463        3.56288910540485        7.47751868937015     
   1.31089598596093        7.07643526272298        1.21240860666008     
  0.878312971234251        5.68055735845451        3.84630584862974     
   7.28874298681950       0.268135641536861        3.18577241187689     
   4.60664280692680       1.610356563729946E-002   1.00323266878439     
   5.68390781372774        5.75123807485511        3.02458543716499     
   3.32418360725782        7.16276977229393        3.91593488463761     
   1.02592319428034        3.80149475866313        1.45036243878143     
   1.68232510309561        1.65896261500144        3.04820393232861     
   7.15378138003847        3.49514885372242        3.57841098882065     
   5.34476811257549        3.48794704297353        1.46524196065253     
   4.91928745088481        1.75431746141466        3.62215672600587     
   3.27797723726227        4.04385937252062        3.20899176276652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.695238189692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.758521765559006      -8.865067375186471E-002  0.732640936541817     
 -0.981627892371699       0.809176841753306      -3.030620858436402E-002
 -0.216072440866738      -0.520237982685486        1.17577452900405     
  -1.07047393375787      -0.689237687347996       0.140853358243829     
  -1.24799216648222      -0.288259294045463        1.25577226028499     
 -0.177237510963477       0.995639322899824      -3.773910613169896E-002
  0.288253594741927       7.708801032274051E-002  -1.39144113257942     
  -1.82450420058640       0.354610482260248      -0.838589431385866     
 -0.465954574254922        1.72105630452995       0.121875285972157     
  5.894646364325099E-002   1.04044878476695        2.55749947413944     
  -2.12456308998327      -0.287027232864811        1.15048478488956     
   1.28471831837592       0.302320827675847       0.210492902120866     
  0.678462086444324       0.522845622123710       8.532682989729184E-002
   1.53918444862220      -0.553789680681075       -1.06895613807640     
  -1.05665580447578        1.05262336333449       0.514082075133122     
  0.233906111197686       0.918550720970842        1.13342493846775     
 -0.247412509243438      -0.698978554100370      -0.270791939942846     
  0.202879985919004      -0.775201775739791       9.008118941233093E-002
  0.991084168259083      -1.992450845789537E-002  0.375167704735913     
 -0.206792167850513      -0.467086511118241       -1.29033738226936     
 -0.135224652348741       0.562871725277663      -0.628066048075973     
  0.439765353943047      -0.543545637089605       -1.70150663285037     
  0.998571257724559       0.694672576848162       -1.77349428629646     
  0.124778664771430       -1.03853558009486       0.549752420326500     
  5.196620976460854E-002  0.190160800472444        1.07299208825904     
  -1.07395235114767       0.493128974054496       -1.77478543583792     
 -0.361482623309409       0.126325729958257       0.246969481381751     
   1.00822965397880       0.898367227034897       0.111730523338956     
  0.738583706679656       0.165210707487785        1.08870963652125     
  0.281470832639864      -0.884136406486984      -0.724813298313053     
 -0.120964931341678      -0.556931305226674      -0.409425096790642     
  0.828898402771375       -1.08454474457853        1.25822890994739     
 -0.404474497531299       0.319795908474609       0.293316125397135     
 -0.174794758449190       0.535743890434124      -0.386409877914694     
 -0.349961182035592       0.563007849154312       6.156769506796975E-003
 -0.265271122305332      -0.824891291662177      -0.396470809532380     
  0.822862740581122      -0.665664300092625      -0.356554402755956     
  0.169367408981853       -1.02043212640773       -1.15170049407976     
 -0.155975727612543       -1.26998331991395      -0.348933782380492     
   1.15086072973447      -7.741953319503883E-002  0.383925397433098     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8286153422077        2.92766116670255        10.3353330065085     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.03839231786838       -3.47506347475293       -7.73507202940362     
**************************************************
     Configuration num.   1145
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.188872326853751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11444029137012      -2.761858845625769E-002  9.869836829636394E-003
  5.040536492244193E-002   7.89609382413280       0.158253716293988     
 -3.764574676946139E-002 -4.303623559940657E-002   8.00907639748727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16622664479895        5.41841259238992        5.28712178043034     
   3.27196013683464        5.34858085065932        5.46991138676793     
   7.27633532766879        1.67129222855281        5.25371024464007     
   7.58197809908662        5.74865034775709        1.31495196598319     
   3.24512602207300        1.50553007033681        5.25967244743238     
   3.57449377156939        5.58181287044136        1.35599613238493     
   7.56613331742551        1.72075267827057        1.46109029287636     
   3.50754190693653        1.78982576507097        1.40180283067665     
   1.32352919382091        7.48364176058445        7.38267789396696     
   5.21656404314346        7.46538506235713        7.36173667380532     
   1.25310233307903        3.54815495574998        7.22619532890349     
   5.20053765663387        3.45549200804217        7.36373160143426     
   1.25410248570815        7.55279703035928        3.55352100363150     
   5.19415529390917        7.62834167964202        3.58274979470808     
   1.34901836650279        3.55737027280465        3.35688109940496     
   5.26860100246435        3.67972703937045        3.32813509009142     
   1.14655325101846       0.291559142972834        5.42498351359308     
  0.977460713952714        5.64804204635127        6.88977596968853     
   7.05975999823246        7.68579630069041        7.94847684662394     
   5.80005008588285        7.30473612785598        5.57034004169111     
   5.39636611478662        5.40142966771432        7.89269204677299     
   3.31365768685602        7.18762259760569        7.24698137678955     
   1.31878777016431        3.10921796945177        5.39221155293601     
   1.31405679236565        1.58088350386301        7.77703333892499     
   7.44754063541117        3.43827938871322        6.86732261133668     
   5.18802696258588        3.84903708456539        5.43525654715819     
   5.12127280094790        1.56391427330114        6.87265307815796     
   3.15971755647402        3.58267862061392        7.46863651109873     
   1.33372749870467        7.07699480533002        1.26538469813361     
  0.908115147932233        5.67255684058113        3.81437273147530     
   7.32855769320345       0.280043113538758        3.17888407408983     
   4.60496974626363      -1.083303423723142E-002   1.01171095925053     
   5.62122794532336        5.77017575564471        3.05913756801576     
   3.27615505534403        7.15462864006913        3.92632951286248     
   1.03957707416186        3.79339200061354        1.46680040957512     
   1.68334534117250        1.68863712499848        3.09015382760948     
   7.20337698430169        3.41277226902789        3.58486725984941     
   5.31128943142071        3.43537445617402        1.45331461066310     
   4.88595305948213        1.83954722969621        3.65477604362786     
   3.27729225788179        4.05033916698812        3.23857530976321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.627178718263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.954237376619871      -0.357302141386191       0.634905584460159     
  -1.03603061741590       0.715935827790272      -1.875047967708056E-003
 -0.103895962872026      -0.564659624473109        1.09661454786298     
 -0.666281342906737      -0.488111887534525       4.775154191596973E-002
  -1.23422506234783      -4.673309411859366E-002   1.21774277816185     
 -0.544949761258283       0.888640816031553       6.772930839558250E-002
  0.463537938888839       0.164815089439655       -1.49121813051477     
  -2.06044840109860       0.485333519318491      -0.791513882124197     
 -0.862361854068416        1.63846983477435       0.278615364192853     
   1.01946099059557       0.699587108000920        1.75813513184326     
  -1.22824187897484      -0.284288279076352        1.42267115936966     
   1.43476185456732       0.479061232807429       0.186190054327550     
  0.603393108943253       0.505185469872613      -2.141583809100097E-002
   1.07337317570457       4.786373258223035E-002 -0.692040072718893     
  -1.23029535625213        1.33691680051592       0.728170801359697     
  0.434298803714758       0.964574911763680        1.15965943351307     
 -0.469204475410468      -0.755545349424189      -0.225491386274021     
  0.175694104255482      -0.773479252296542       5.675518287591916E-002
  5.553234452047325E-002 -9.929108739560387E-002  0.205013099287905     
 -0.650328856323761      -0.218850668616039      -0.210368143877553     
  0.110564913232614       0.710837242924136       -1.01850665287232     
  0.954930268179579      -0.638194579027554       -1.83415343757809     
   1.44849865693098       0.515562749548626       -2.42210673111765     
  0.126831551252119      -0.584759798769377       0.650686030774623     
 -0.518785550622314       0.212672407043464        1.38304443819091     
 -0.586624183804015       0.951492176920289       -1.54713812286603     
 -0.299677718355624       9.046427079450030E-002  0.326433427120709     
  1.316380731177178E-002  0.723639086979563       0.155507308828844     
  0.651644066183083       6.880518474328694E-002  0.862269071296716     
 -7.681089871023093E-002 -0.881167188969855      -0.382117365661905     
 -0.269818908163996      -0.830165338750012      -0.228524671771551     
  0.979210980067711      -0.968507248359176        1.36756227024659     
  4.725259281190589E-002 -0.853603930618157       4.203846104899928E-002
  9.208462301036152E-002  0.726000450276403      -0.408004275428082     
 -0.332520137947361       0.552522333292407      -0.466157346264085     
 -3.744093572722012E-002  -1.09129917769836      -0.466951098863737     
  0.193873344867740      -8.548895784611789E-002 -0.503883859734936     
  0.349080748762116      -0.866731689475135      -0.569323174146443     
  3.981607483685411E-002  -2.03350276573868      -0.644683951633537     
  0.980125239269766      -6.285033765806336E-002  0.270638003602182     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.1005657900433        9.21485548853855        5.97510747475903     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.29667770243302       -6.34915009673144       -8.73068236811532     
**************************************************
     Configuration num.   1146
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.188872326853751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80178414034031      -0.109364006571512       0.101486459740670     
  5.293504477603416E-002   8.23805886491424       9.079341918888917E-002
 -3.755253451915251E-002 -4.292967630156028E-002   7.98924563057411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31591184419276        5.39712649524533        5.53508109896888     
   3.35399242596196        5.62511920317433        5.43969168207685     
   7.07062041091505        1.63094074137511        5.48243070682848     
   7.28097152598891        5.63911539816863        1.65636839132882     
   3.35134425342107        1.48003134749534        5.25202374590664     
   3.34791772817709        5.78986376872747        1.61880449514111     
   7.21266301896731        1.68864742702230        1.38515558329426     
   3.35935702385705        1.71859574932706        1.51921174758113     
   1.20666912729650        7.87620440055373        7.42579812762405     
   5.30055887402935        7.70363355528981        7.51226040911390     
   1.42730972008811        3.63890602637468        7.24075083210973     
   5.18322352513648        3.57807215085875        7.43324059591776     
   1.28515256757152        7.90241468253546        3.56732147770945     
   5.36578322584135        7.70952259987281        3.51715349927623     
   1.33469388842624        3.66813406285246        3.43276892766690     
   5.35340956199766        3.68487518682968        3.33017989572380     
  0.980947739857325       3.644725544809008E-002   5.19733853343946     
   1.25931882333253        5.54133548825709        7.09663663649558     
   7.24670965024188        7.92289480052849        7.99793340689927     
   6.07330919921301        7.72517332684133        5.67195039822740     
   5.82253733594475        5.58622312886920        7.68699503427314     
   3.39467398078177        7.35944735372034        7.14716084991059     
   1.72552593145330        3.42960722153241        5.21386694642542     
   1.63647048528280        1.80746080939132        7.76146617565351     
   7.28148921834581        3.15975003719683        7.28975100820716     
   4.94033124823883        3.88341843803615        5.50855597907472     
   4.99545521217925        1.59666844854604        7.19401485435205     
   3.34210375077161        4.11270485904397        7.88305135040032     
   1.57322683904453        7.40319904399613        1.71002909739309     
   1.57322401695174        6.03722201815120        3.94776449446496     
   7.23460737409440        7.60159692037811        3.11389530083775     
   4.85367552542244        8.11564229096600        1.38681328218550     
   5.31997495765511        5.81354579004223        3.61285858100680     
   3.55572669926345        7.93325884348559        3.96813503773953     
  0.923719613187863        4.15108770822860        1.64939076546204     
  0.927014793406275        1.62735022082077        3.04376020413775     
   7.24634460416143        3.87239076719884        3.90688583648951     
   5.57690218221213        3.46738003567559        1.34703720230683     
   5.59194992940616        1.52576449245716        3.65654552306626     
   3.34765772856223        3.50679829151575        3.09836519974931     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.120494740448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.753665784263181        2.20521625035091        1.30419674018099     
 -0.216353769174882       0.713636896689606       0.842670863911047     
  0.413939130101703      -0.941776190853668      -0.530882393055782     
 -0.370090213168005        1.69473528834166      -0.920031417152630     
  0.111804471525130       0.515948916556107        1.29916426878329     
 -0.757157214479478       0.665812840509377      -0.777305903415122     
  8.946649805208783E-002 -0.902450272448826      -2.424864967593866E-002
 -0.279423770473046      -0.330474961239535       -1.27959634416369     
   2.92160747372676      -0.809662927227974      -0.272716360962624     
  0.907862887123800       1.933906759695259E-002 -0.397776478158262     
  0.268754291157315       0.481127237684132        1.68547491670513     
   1.02220385043988        1.07620713760549       0.251827198357082     
 -7.883424477065548E-002 -0.607453870966366       -2.40864245979449     
   1.75301505494278        1.37866267042906       0.615189515658312     
  0.282821548689675       0.196241324681454      -0.825696256634338     
 -0.549591733552157      -0.315007244320648        1.45509242565529     
  0.541068696497243       0.786244824799124        2.72764651169181     
 -0.485004168729185       0.291168724582181      -0.413861320413414     
  -2.25444811113995       0.722789685618493       0.715561200318626     
  -1.46025469343556      -0.643020189748091       0.303977280261117     
 -0.832385802887726      -0.217848234834791      -0.185286074885457     
  0.184655293667365       0.318447675775457      -0.363600951112204     
  0.378797025206017      -0.571383607961417        1.24238389089169     
  0.473877188574735      -0.730843662693862       8.253325654572660E-002
 -0.439117414368693       0.498167596417983      -0.581518782009513     
  0.302281965467153      -0.862298147575233       0.860765936877328     
 -0.560543785395010       0.485770347370059      -0.262055920854689     
 -0.232884379735512      -0.664208427876968      -0.347259162512649     
   1.24664850643220      -3.516710926117247E-002  -1.05553312856460     
 -0.117910699347787       -1.07705360997700      -0.191040127058198     
 -0.202760262262190      -0.235602616155928      -4.620584219328787E-002
 -1.295115528081573E-002 -0.681595628669540       0.504411750026597     
 -0.949169723099216      -0.737830239647791       -1.17891232890073     
  -1.65755032970380       0.185998880758146      -0.352445596421863     
   1.46009428350740      -0.978977515309704      -0.438223880883285     
   1.56973861722601      -0.239629849772795       0.215784111341533     
  0.317787286197592      -0.764247940276512      -0.500058559449831     
 -0.218953675169506      -0.322723690569497      -7.082857944732043E-002
  -1.21281231832854       0.240183703075251      -0.526199584679397     
 -0.653023646741025       0.192528520409648      -0.179733262015059     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8102850491035       -29.3821539372131        11.1533388304106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.02585057045128        14.7884822031100       -1.79504312127928     
**************************************************
     Configuration num.   1147
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.188872326853751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81145394558346      -9.968018536490142E-002  0.115176004387194     
  5.285064500009052E-002   8.23403426420157       0.103296057313986     
 -3.753957937936239E-002 -4.291486611724672E-002   7.98648944393358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32177779962794        5.40785821984494        5.56442427220171     
   3.36439892179968        5.61898461753379        5.44563240881786     
   7.09861685541038        1.64211318777519        5.49686244224436     
   7.29226181952134        5.63949608383418        1.66861605309329     
   3.36018463186534        1.48488473207336        5.26452150004890     
   3.35333158700033        5.80130244698196        1.65045213039643     
   7.21992074808786        1.66945826330247        1.40011797250955     
   3.35722134036800        1.73613408343735        1.51569419264926     
   1.20583780495297        7.87932432210038        7.44764990851488     
   5.31407579737435        7.72961359683839        7.57511487647236     
   1.42870625653386        3.67802859154860        7.25739365932815     
   5.22582380942527        3.59132201391430        7.45235516927353     
   1.28034633055181        7.90421295134293        3.59366319311717     
   5.38517307323786        7.68327038328046        3.51610048290531     
   1.32846252039364        3.68188550024793        3.44969351109975     
   5.34950051783956        3.67823291368714        3.32791893223583     
   1.01132674213732       7.579907523017738E-002   5.18622038756964     
   1.28823561354948        5.50943657660479        7.08506282495896     
   7.24289928274461        7.92293939514300        8.01568725473473     
   6.09639540364445        7.73017884398179        5.73931539944060     
   5.82260576934982        5.60262745280848        7.68605290731743     
   3.37316680530170        7.35631012416683        7.16741916764779     
   1.69013047623055        3.39226906620211        5.17700399190779     
   1.61338420564709        1.79960585046664        7.76993421015258     
   7.32968792210510        3.16345486455734        7.31563619688743     
   4.98423004092087        3.83709580414214        5.49943192404423     
   5.01509259786952        1.57904194364666        7.18081141411834     
   3.30027189891178        4.08176271325949        7.86099090006711     
   1.61799874430262        7.40054504158292        1.71924950225237     
   1.55657962467541        6.03299218193710        3.98688050392219     
   7.31001029593036        7.58720099308001        3.15767737149943     
   4.85195714328642        8.07919024295092        1.35933556390626     
   5.33464319213964        5.78792522280445        3.65629112991855     
   3.54400773283537        7.86974267154496        3.97672806854947     
  0.995061804714727        4.19361245678745        1.66988192808196     
  0.934330954259000        1.62464815222261        3.05786821085990     
   7.22019707209270        3.87747382626793        3.90585600185169     
   5.59444721572661        3.43839345579938        1.36465269927819     
   5.58590185424865        1.46205147006567        3.69330103374876     
   3.36274572691084        3.53752122879756        3.11690352646263     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.970218733557     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.865051696437748        2.08087456004352        1.07400598285029     
 -4.581706275830022E-002  0.697623739390577        1.02443558805731     
  0.199747537416972      -0.891393434347174      -0.447953587941133     
 -0.133884086849097        1.48286729811933      -0.814585007517205     
  0.225704713677783       0.199651686736026        1.15128057859618     
 -0.912196086161740       0.510679634400691       -1.05429907947466     
  0.387956775996665      -0.838535894953158      -5.924592481783396E-002
 -0.455044897964726      -0.316252943784475       -1.39994474629326     
   3.09014046035508      -0.743409435096949      -0.282072581323112     
  0.742566521867904      -0.346214833205018       -1.83263671551776     
  0.483333474300214      -0.886597269347320        1.66290088037933     
  0.411026124278147       0.754382307306351      -0.219140844036670     
  0.510968642912010      -0.853926040878221       -2.78524242150583     
   1.42652942283731        1.48072435913061        1.09184789066046     
  0.141795978689572       0.247742241310767       -1.48937271888076     
 -0.469017041618595      -0.355453909455990        1.70685169996627     
  0.507823222849009       0.690758394685439        2.97458228032314     
 -0.805762227119650        1.22056305403503      -0.505438387213476     
  -1.99426906504106       0.706450439462525        1.08180318847737     
  -1.38158271538103      -0.733986627613869       0.106545230942348     
 -0.721740834210331      -0.232895585221723       5.225049294551034E-002
  0.444615232268902       0.331595949855865      -0.394276539929781     
  0.562838017482569      -0.626483821468085        2.20056913233681     
  0.616262563716519      -0.574739058570966       0.212964918057744     
 -0.652421547236217       0.630002830035850      -0.488743633454059     
  8.750922563159222E-002 -0.619438774310714       0.912481305076364     
 -0.522454799272271       0.453233104859414       1.081147034751936E-002
  0.339147863977053      -0.512422250975053      -5.264608710887238E-002
  0.987055329916072       2.512700712235562E-002 -0.796386824949337     
 -0.155768384257018       -1.05544794937237      -0.200901085559362     
 -0.977051858967871      -0.325755239966665      -0.182455213364352     
 -0.131908126418683      -0.368002054239465        1.52609167159787     
 -0.820949341849263      -0.316201903207623       -1.33743774172169     
  -1.30217883317639       0.418991019126921      -0.325380762223302     
   1.08592158077419      -0.751123262278319      -0.509072315769631     
   1.49901274432394      -9.345486959548879E-002 -3.537215551113350E-002
  0.607452563709217      -0.745207207678125      -0.607819947296761     
 -0.252974912577684      -0.173570812143659       9.587510064329735E-002
  -1.20799357701357       0.415983520252703      -0.817067486072063     
 -0.556574301747519       3.530538578015047E-002 -0.245366578863489     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0378997369870       -31.7350365590074        16.7594604276672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.68160228768283        10.5555804758559       -1.93690622021595     
**************************************************
     Configuration num.   1148
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.140302488918724E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17240098882340      -0.213408757574629       7.608391822367894E-002
  5.136255649844634E-002   7.88138901766502      -6.732073217649093E-002
 -3.710018252631143E-002 -4.241255209485496E-002   7.89300841975259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64182587890980        5.38427560898053        5.19653888205240     
   3.52493842415956        5.22170329040007        5.41106475172219     
   7.80436046630035        1.31522658327379        5.38278239593492     
   7.80963194372712        5.30652780142718        1.20958710179244     
   3.50852771551368        1.35689051180056        5.30293840787861     
   3.78884091984875        5.34828657289517        1.40033697527877     
   7.74682373902882        1.29595032398448        1.55976432625950     
   3.70184133756569        1.56085681503461        1.40643158961607     
   1.44973463811008        7.37000812687180        7.32840112697838     
   5.55721569899183        7.40638418812232        7.19651628916613     
   1.40129342967080        3.36649628403798        7.33212712884946     
   5.79288793797899        3.35773339887765        7.25077062291294     
   1.62389133084784        7.30507491163814        3.27436968981492     
   5.76191033042583        7.35485480642276        3.35760045647231     
   1.62326700506963        3.51453350344114        3.37805192850535     
   5.82008147357952        3.51693145964913        3.40785124788607     
   1.51413809238532        7.56028733494706        5.24300626606116     
   1.60551472495974        5.19004157899861        7.31060059191683     
   7.63999149608415        6.99873157558207        7.03594041031734     
   5.45019046564764        6.80140947599050        5.30747397107765     
   5.23579809405195        5.58948915607549        7.51724303986483     
   3.46980966039549       0.157205331979404        7.35531219984999     
   1.89812736771162        3.11508110370285        5.31171107313391     
  0.733340749856852        1.56495918965558        7.42000335107646     
   7.69584925547723        3.92030151005373        6.99550948669214     
   5.46782203527584        3.90942725152147        5.26709402888574     
   5.88986850235618        1.39421099469978        6.82608531433623     
   3.75442951358547        3.03780471163728        7.29655155841128     
   1.26001505024051        7.22510005564140        1.27127661182232     
   1.45279350829393        5.41240310114779        3.68879458744040     
   7.68494713925535        7.65721981882381        3.52185042630889     
   5.76784714545258      -1.981860567166534E-002   1.42214611832267     
   5.96554413170517        5.25203592415393        2.95819074819339     
   3.83692390336183        6.89827409564199        3.15953032958247     
   1.38182376748856        3.62350788420414        1.26615915352640     
   1.86478472715837        1.42625834531545        3.03463865814228     
   7.71338232215980        3.20744783983614        3.78592001374700     
   6.06904759767760        3.03748375834965        1.16757027444450     
   5.39535841947387        1.44864350578303        3.63694467882323     
   3.83184635567731        3.73766288664227        3.01508285278731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.746785539297     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.468838485651617       0.537501917976794       0.763752818954721     
  0.394046456722473       0.320310822312308       6.949280287563301E-003
 -0.498009916718079       2.554315124084091E-002  0.492378156367014     
 -0.449830924940800      -0.589260517191399      -0.965855051722201     
  0.954174420500820       0.181011033752892       0.486720798020512     
 -0.413416047645424       0.262890392859027      -0.360712793406667     
 -0.333066137545834       0.290404668433795       0.181963922857014     
   1.04318451779152       0.117926666279785      -0.106651662146945     
  0.461899170517573       0.551576589195342       -2.51686346417271     
  0.849429735006980       0.649393479994308       0.124115867184830     
  0.798023029337603      -0.230491237177386       -1.32405079586044     
  -1.13156344835464       0.433403105806457       -1.62846976524531     
  0.411109151689872       0.989568836722387       6.918925490075417E-002
  -1.32732701369625      -0.299699341739305      -0.245759985094439     
 -1.220440666208525E-002  -1.13948051975431      -0.881603459029404     
  -1.36114420863085       -2.98146581912111      -0.226777621261333     
  0.937325574776199       0.233810760884455       0.911673446521596     
   2.17320914641953        2.10359927525683      -0.873372715325951     
  0.441356912465618      -0.712471736345009       0.661835187460648     
  0.108271168405688       0.699116002302552       -1.26259039074510     
 -0.391827458527129       -1.20027484433993       0.868352634962527     
  -1.15434147419860       -1.02132713624087       0.425404012620057     
 -0.187173210394754       9.688274051331297E-002  0.339694454687357     
   1.10637518701362       0.445733344975017       1.454171988934109E-002
  -1.94366863255862       -1.00506018225893       0.393458294252246     
  0.143702168173033      -0.460747978807598       0.635963203544983     
  0.215802073860636      -0.778518690011961      -0.512032602493380     
  7.715880895000177E-002  0.525889454810063       0.733493533819232     
  0.289842275148208      -7.906333800391138E-002   1.15360433992937     
  8.185323906805825E-002 -0.150212413476163      -0.549043711896133     
 -0.466677173027835      -0.965099025000689      -0.373551379109470     
 -0.191205683096825      -0.620503199149289       0.139500152226302     
   1.38713308343734        2.15171925402322      -0.861729580025533     
 -0.643094078448356       0.846062038672664       9.981942450471105E-002
 -0.316473634664033      -0.106318153595824        2.31833035927736     
  0.168086230325025       0.501739442560136       0.250453307600461     
 -0.142935292816129      -0.223977483826149      -0.699871486442709     
  4.464359548637527E-002  0.407232563885079        1.71577082166482     
 -0.194048766837791       0.900083431172575       0.257181940518018     
 -0.450138590890308      -0.698972684876304       0.356647857895857     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.3586068884827        39.6281457380619        4.38863536170432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.59139727535658        11.8284446529428       -6.33581091298660     
**************************************************
     Configuration num.   1149
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.140302488918724E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18273485368423      -0.209943159966796       5.619497800722630E-002
  5.145222657757437E-002   7.88238056285617      -8.516368593334837E-002
 -3.706866642129041E-002 -4.237652320348922E-002   7.88630341548148     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66605116318040        5.38777662630209        5.13745517058475     
   3.52755227635338        5.22666670137212        5.38482735394336     
   7.81484002330127        1.30906544213012        5.36134235620074     
   7.81949508084017        5.29355872380377        1.18427824755017     
   3.51922479195545        1.36033448044257        5.28495277805421     
   3.80105946673992        5.34380597926755        1.37191390909303     
   7.76738862774253        1.31961915341858        1.52913855784161     
   3.72617462998895        1.54297598561294        1.41408654782214     
   1.43431606134871        7.38006065593706        7.30771852491369     
   5.57537131061161        7.40284391082151        7.19588760858419     
   1.43909557331717        3.35174064970808        7.30195775406236     
   5.81101255161904        3.37683437678284        7.19591542314522     
   1.63250401201898        7.29225407289013        3.27117984308784     
   5.76184176557086        7.33646751490325        3.30225056122763     
   1.60703461106272        3.51351751938812        3.37917328802740     
   5.80748680398273        3.50418182371659        3.36150043549198     
   1.58719072101368        7.58516202122610        5.23329164444568     
   1.63626529391562        5.19251921620673        7.32637593962254     
   7.72158404335191        6.99488566462271        6.98275500927023     
   5.42105865327183        6.85012275901201        5.23665921767531     
   5.17827828736201        5.57109127330840        7.47184983302836     
   3.53913807796446       0.187818375709022        7.36123363339120     
   1.91645878352358        3.19107811697526        5.33992910273956     
  0.702213350765599        1.54408230601067        7.49418538534562     
   7.70783941584379        3.89186683542736        6.96058161202397     
   5.42624895483848        3.93001005451999        5.23000982757291     
   5.85483601893085        1.38270180606153        6.79174401825776     
   3.74735660737984        3.00581794140534        7.31804071549707     
   1.26562068908968        7.25476255915697        1.23819128835081     
   1.44365440749033        5.43595438743121        3.65261223410082     
   7.65310161617132      -0.183131383111532        3.60159821700435     
   5.78760357397035      -1.112599160938269E-002   1.36930094952134     
   6.03239916616557        5.27953329518802        2.98811504823655     
   3.82329660815511        6.92475292999245        3.10238381455623     
   1.36022534740874        3.66369016510911        1.24555626567877     
   1.90475974914245        1.40016106600773        3.04396145581281     
   7.73780357206871        3.19598770661421        3.77067924308662     
   6.06552888482618        3.11092665578437        1.13732223609929     
   5.37992167209291        1.47656517786095        3.54294804437564     
   3.80005696022067        3.69675382932884        3.03307167738656     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.777337131891     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.674610751380077       0.287578232575317       0.888476660677550     
  0.254306728222606       0.453546341304524       8.762305312035497E-002
 -0.515551408445838       0.240358982777435       0.726771623763000     
 -3.701535370503904E-002 -0.601079533094325      -0.999783026061251     
   1.11296256012637       0.237814008778567       0.531681410729786     
 -0.785317962718559      -0.144504528827207      -0.211454059683928     
 -0.580112296016830       0.349809281039380       0.887281568528473     
  0.887881906799917       0.228932152466523      -6.467678702603365E-002
   1.20776966571910       0.492152680171529       -2.53449620447879     
  0.603217691382880       0.541025090884694      -0.665144366994692     
  0.665424998355885       0.132223232533354      -0.630417422836063     
  -1.52958396181614       7.285599893252015E-002  -1.32026259955710     
  0.520771705796761        1.54685254157628      -0.323452038835406     
  -1.12102644134201       0.250397112429078      -2.270775635981156E-002
  0.244821568587114       -1.11729111035295      -0.981611820207716     
  -1.16551734884735       -2.55469386144233      -0.135263452594995     
  0.677548684998078       0.190802489589698       0.892333313097029     
   2.02513369432865        1.92611034755621       -1.01537192305948     
 -0.452147125225263      -0.856066070498814       0.455836417076512     
  0.363614090253666       0.621718177051117      -0.555158534643898     
  8.480959389131668E-002 -0.811380856727936       0.656155728141233     
  -1.77207844836145       -1.27002568443351       0.283342030733836     
 -0.259592685818362      -0.389022469363740       0.271224700025731     
   1.56922719966637       0.800767892564834       -1.04983687374514     
  -1.75297033940507      -0.675124723965978       0.125391618388502     
  0.561645137362745      -0.703353992128999       0.806200720085125     
  0.690349747500641      -0.432461973007341      -0.519709023090302     
  8.211348530738349E-002  0.744811955985180       0.538341498549688     
  6.335769888133248E-002 -0.287052416575147        1.59089901071846     
 -4.776650405060260E-002 -0.164427528529166      -0.511839975873890     
 -0.593872452388409       -1.25226366163796      -0.539519318983034     
 -2.550621056270461E-002 -0.841346258884050       0.393187598303364     
   1.07085151366383        1.59595248893867      -0.966378548620919     
 -0.431821998578375       0.639469339005949      -1.041684985443356E-002
 -0.413933211448069      -0.339683728738584        2.14787443053387     
 -8.079271313246733E-002  0.441094185144249       0.363206303828054     
 -0.166591890487471      -0.253438291425709      -0.651919769389688     
  0.207044530689496       0.328121944975914        1.63414292839727     
 -7.380635444406315E-002  0.687641550114716       0.395262110299459     
 -0.438360764644687      -0.104701342741567       2.753617696292833E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.9217682081126        34.5393935665687        7.33137569796994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.06972227460444        15.6590249590971       -5.74825868477666     
**************************************************
     Configuration num.   1150
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.140302488918724E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.30821250634260      -4.385178095454699E-002 -9.138793407042173E-002
  5.247383802270564E-002   8.04050162143452      -8.461651182230737E-002
 -3.700908117874368E-002 -4.230840595900051E-002   7.87362674412709     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.90873955468967        5.53943120479668        4.86789665025694     
   3.60416510056468        5.70017129759260        5.21168804918071     
   7.93543059396152        1.55992977510249        5.47646961311406     
   7.96430645470072        5.56783804990827       0.938756726188353     
   3.90850775369101        1.60759324458804        5.38982796080450     
   3.81096332452260        5.46886039806505        1.21132179435488     
   7.92450504046927        1.62044563227479        1.40935460627100     
   3.99528540627015        1.40000903921815        1.47748588050438     
   1.97758197119376        7.66967426656260        7.28156979144822     
   5.92064083304009        7.44279583363096        6.97967903798589     
   1.63564424252533        3.50965345104359        7.15716723883280     
   5.67948239455284        3.44603597427918        7.25700974132371     
   1.65202518532321        7.60019289912077        3.06553116881844     
   5.89137256275220        7.55719617656118        3.11182655054283     
   1.78277513657332        3.63428720959238        3.25464200578922     
   5.69159213921088        3.65780982943346        3.27899553212174     
   1.95856621739332        7.35105092326691        5.25807821642110     
   1.77134956389686        5.72132243270095        7.65111816040178     
   7.62288273794002        7.34479098418559        6.36747929174574     
   5.33468919381926        7.52825928668366        4.96005140407208     
   5.48926095646603        5.47117932147619        7.26895524003102     
   3.93711760742886        7.67501005986245        7.20399116382941     
   2.10513275579692        3.79408967944047        5.23371142087228     
   1.42840493305694        1.60050687808473        6.94408417166804     
   8.10488863117156        3.90344136027287        6.98297657984334     
   5.20394607713093        3.59018039718566        5.34752131312631     
   5.90854944891662        1.49391465079952        7.01320383939138     
   3.50655516210657        3.14083497048723        7.49056768463101     
   1.22491051220578        7.86317289814123        1.18736493383696     
   1.08657349985488        5.62126237745244        2.88995801437908     
   7.83810319758062        7.72796618276580        3.66405086814731     
   6.30250264488904        7.76490165968575        1.31316454791107     
   5.89601433813279        5.55731190054473        2.91064651176370     
   3.85750212151444        7.30519471354513        2.63749681297838     
   1.45229628957872        3.61392885254696        1.32924667644987     
   2.24469024129303        1.44667808829345        3.26883829144264     
   8.02685907527612        3.31466781434456        3.56448867211998     
   6.07821592031397        3.14109580898887        1.33953587680270     
   5.50725520396541        1.77700168050944        3.46590032238770     
   3.65045650529570        3.88917680355189        3.04147134018620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.850477091306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.636161952492892       0.299404115514763      -0.483337601640599     
  0.831723010843004      -0.275137842488321       9.699621019636149E-003
 -0.571448382735860      -0.595675023967982       -1.65434665155201     
  0.772430926545583       1.460338447426988E-002  0.223797233270753     
 -0.879479981094252      -0.246114949457453      -0.586008343000129     
 -0.449622421641601      -0.248533073049152      -0.184606053096761     
  0.262711748195124       0.427488390402090       0.727108431826599     
 -0.217312848176061       0.678179752319503       0.181683687828601     
  -2.43637971057781      -0.565932849611007      -0.921099013169913     
  -2.10812419613671       0.691544972993609      -9.853543835609826E-002
   1.46328675192321        1.32152004223420        1.43849975039645     
 -5.222163174832160E-002  0.560375870348647      -0.569337680709476     
  0.362392017883186      -3.418077591541547E-002   1.42398090378637     
 -0.180592543261870       0.193262147546161        1.48248763886644     
  -1.19203924726593      -0.703127429127512       0.107933450684603     
  0.533268331723409      -0.646451177544017       0.140207280555293     
  1.698583369560530E-002 -0.278271449692542      -0.503973786862193     
  0.922768476555373       0.773918798427717      -0.688808933040488     
  0.812697067991313      -0.412938110933900        1.40929292485485     
 -0.236020793905846      -0.475090606034359       0.169181561999513     
  0.395228601240993      -0.697829371839582       0.528078191887488     
  0.915853323696873       0.393018659532057       0.903367037075390     
 -0.482662303738507       0.475716027162480      -0.901467056723926     
 -0.357517325783209       -2.37126856534995       0.363154940438314     
  -1.43196817534230      -0.444274257278265      -0.879110550890003     
  0.993486606074844       0.813339256323783      -3.599689070203694E-002
  0.815663265508644       0.515432956870590       2.071181774185471E-002
  0.904631610733713       5.821707176604292E-002  0.456789087683000     
 -0.314063619357572       0.466887284160711      -0.418234188851745     
  0.683681244222057        1.29505853385141        1.17694168146227     
 -8.760409918175061E-002  0.799921050492177      -0.721252967912769     
  0.473244465690528       0.576413054358662       -1.42179349459137     
  0.967544350119954       -1.17734560679344       0.500095997208525     
 -0.240852553895999       0.200538235618423      -5.004435885508866E-004
 -0.770791478071125      -0.920195791300391       0.449309544947776     
 -0.547313002774057      -1.830223777503277E-002  6.905983029718757E-002
  0.125326897029236      -0.491492977818235       0.144804921428963     
 -0.318101403783419       0.801899278200058       -1.09734403972179     
 -0.265049706666069       -1.23342278282737      -0.249588296509552     
  0.231646501756287       0.501791868148680      -0.495602823014806     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.8308036862320       -35.7406202942415       -27.7554165983735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.13466746735576        13.4836306805059        10.8403450009108     
**************************************************
     Configuration num.   1151
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.140302488918724E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.30501446757668      -3.895604450435815E-002 -8.606978777623606E-002
  5.247339508864989E-002   8.05079766841845      -7.022787454989063E-002
 -3.702482918487971E-002 -4.232640891977031E-002   7.87697710891121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91271601663908        5.54595031406838        4.89668662695113     
   3.60710073271067        5.70947353805078        5.21387266998661     
   7.93480396709864        1.57448580858249        5.50133916579601     
   7.96528543907605        5.60293635155125       0.937591181941440     
   3.91078612334218        1.61911376653796        5.41233250889231     
   3.81342601138294        5.48402133599385        1.21643926986015     
   7.92188536604606        1.61754290246436        1.40605189864192     
   3.99824787647088        1.40813866987984        1.47563737866745     
   1.95132889828819        7.67562809991901        7.28340235448566     
   5.93055708817078        7.44351170565696        7.02171334072929     
   1.61326533775085        3.50253266878006        7.15643455217638     
   5.69199131538581        3.41810250424255        7.29552006606043     
   1.65005317826516        7.58633563833689        3.08869865223499     
   5.88632780539092        7.56711566259455        3.13483324415222     
   1.79552545982725        3.64354126319866        3.24868754140705     
   5.69230546918529        3.66235611251309        3.32106617556995     
   1.94247243382163        7.34509774006812        5.27502577128211     
   1.76710561321241        5.77126878085429        7.70155990487213     
   7.62600321573908        7.40508923881821        6.36885419934249     
   5.40909068118105        7.56704216678527        4.98703503862869     
   5.49643974762941        5.49565721539042        7.37812041350643     
   3.92060149655974        7.64208576704253        7.19506047605551     
   2.06546229225004        3.83762233948505        5.16304996034251     
   1.41520384049526        1.58919480454251        6.94401307883950     
   8.04534489506227        3.91398355346666        6.98422859063564     
   5.24269788982348        3.63237505992768        5.33395702326487     
   5.96744917325366        1.50243145210771        6.98880233538033     
   3.54580593799090        3.12622455825185        7.52497865643833     
   1.22110172118588        7.88319694029390        1.17400649318779     
   1.07301769318910        5.67939989962070        2.88007646896968     
   7.87133377262713        7.71413373911955        3.68459198298356     
   6.33992266092074        7.77422225072739        1.35971363888758     
   5.92711448333166        5.55129276720201        2.92390569262241     
   3.86572299463013        7.28306239167734        2.66668340671086     
   1.44508216433660        3.61251277775803        1.33840054302928     
   2.23997141533553        1.43882992651629        3.27259188081060     
   8.02405979578631        3.37599394886647        3.61749487399788     
   6.07368029960115        3.17847317738138        1.34857505616588     
   5.50002039621206        1.72439994619077        3.43899468353340     
   3.64548068256158        3.88812582842041        3.07799550869920     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.827807223402     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.589959501093603       0.302338369198220      -0.771744908776156     
  0.878929065652439      -9.466749511613853E-002 -5.171143933908665E-002
 -0.731068577888695      -0.638616074824805       -2.22519320922950     
  0.555869793198685      -4.870713964739592E-002  0.517488060164737     
 -0.632476724337599      -0.320874343581085      -0.893603731570910     
 -0.417458320408310      -0.374264305930571      -6.854631766036321E-003
  0.321435955670093       0.448177305278021       0.902186498978780     
 -0.385720704011090       0.540779889752647       0.536481186183947     
  -2.23632494974852      -0.472211841328358      -0.835347550419115     
  -1.99378271837358       0.791935062979919      -0.374963785501693     
   1.47970237303415        1.48596464445346        1.40179477863313     
  4.696854398397129E-002   1.28754074597894      -0.756284771602409     
  0.197216117560988       0.343196892826419        1.05503646858453     
  0.205451209939550       6.801590859605114E-002   1.66287376258216     
  -1.69576522209344      -0.629653759305909       1.995028957628982E-002
  0.711103036569746      -0.877331439026770      -0.256839941244719     
  0.184252548446971      -0.348760154710147      -0.475872447077303     
  0.817218079441503       7.744226753463242E-002 -0.981024665940943     
  0.826628628260973      -0.723294891372171        1.73565390636104     
 -0.796856630387846      -0.649164647208586       0.217334848233347     
  0.535741221056596      -0.939595395090372       0.137571373982542     
   1.10686397753251       0.668766685452837       0.927788724613478     
 -0.261686498336864       0.419956515006629       0.514149979815869     
  2.138835726948164E-003  -1.91446671501121       0.412067875150809     
 -0.628854442818752      -0.588503478314215      -0.729525741332161     
  0.701407610985833       0.518533612731174       0.427502872253237     
  0.364613502737139       0.362222185678146       0.376333874794993     
  0.264409354650167       9.486879604668395E-002  3.473274755136794E-002
 -0.285963196037244       0.610551688298278      -2.753116761116096E-002
  0.894129473950152       0.795744146210897        1.15739436016011     
 -0.247871227223906       0.992209597424701      -0.787523693520919     
  0.306570402786639       0.642820875112669       -1.81422223046655     
  0.758345790868114      -0.795605762621307       0.623904239011042     
 -0.327235401295490       0.323647210187109       6.188104467318245E-002
 -0.719135089527937      -0.863499334230592       7.233796611629567E-002
 -0.411271677396853      -0.140245526783255       7.809494476539805E-002
  2.034947884276794E-002 -0.673882836378280      -4.854286635077967E-002
 -0.259911272584010       0.403111794535452      -0.957691989913008     
 -0.287385703713434      -0.655339235249182      -0.126845331494517     
  0.534201572216106       0.570708761422005      -0.723519535336605     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.5230279871818       -42.2321676919377       -24.9043833960806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.70759928733870        11.9581542013204        10.6842372265234     
**************************************************
     Configuration num.   1152
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.140302488918724E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.30137848152711      -3.310690444737834E-002 -8.113022398456310E-002
  5.245867501496850E-002   8.05809521640112      -5.694186693521441E-002
 -3.703529367442600E-002 -4.233837181800327E-002   7.87920341343217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.91708881336465        5.55148733892232        4.92411817873683     
   3.61159874151953        5.71732522951918        5.21487136865234     
   7.93259516794525        1.58803624491289        5.52076443573445     
   7.96672510146092        5.63495212357698       0.936231973902016     
   3.91139118276084        1.63105479623173        5.43071715716818     
   3.81516579319025        5.49646994438996        1.22111346512246     
   7.91828371158354        1.61593819371730        1.40379044037060     
   4.00102005106401        1.41694353567188        1.47454946786859     
   1.91681139989942        7.67994329393249        7.28207736718367     
   5.93122102341199        7.44287517569121        7.05923346828596     
   1.59892263399586        3.50174209385589        7.15871473094964     
   5.70567619892585        3.39680215226074        7.33080642383490     
   1.64955191281960        7.57201206844138        3.11723164789142     
   5.88165024689797        7.57323966070220        3.16357040691017     
   1.79748764497047        3.64801146445938        3.24172601690409     
   5.69797981067573        3.66123625137141        3.36031033112047     
   1.92797915580222        7.33789594852471        5.28320646743258     
   1.77382446978374        5.81785872128220        7.73281692094856     
   7.64516065190561        7.45417001517959        6.39275675934947     
   5.46937445794607        7.59184056664590        5.00989987519370     
   5.50926220482031        5.51050826451004        7.48360187927605     
   3.91734769485286        7.61602065645379        7.20124356349112     
   2.02166606971171        3.88130427895201        5.10683222618906     
   1.40273813626369        1.55875217503745        6.94541632718950     
   7.97756607223875        3.91670051852439        6.97301493893805     
   5.28525445355944        3.68443715633089        5.31927435697351     
   6.03420762955673        1.51247428502791        6.96466045198849     
   3.58836924372509        3.11760558999577        7.56017312768644     
   1.21434067497447        7.90678831620011        1.15733770070477     
   1.07536536930447        5.75008850924310        2.88585048015617     
   7.89886107048182        7.71138753293999        3.69276781715829     
   6.37376417554570        7.79003649368494        1.37969061067514     
   5.96765060844652        5.53529300443399        2.94723588801831     
   3.87256658951978        7.26138376433394        2.69675205040419     
   1.42931685410987        3.60258101449068        1.34607799058990     
   2.23137889853818        1.43006200210058        3.27838518160410     
   8.02626399944776        3.42815526663526        3.66560777631814     
   6.06569273492037        3.22260781441718        1.34629860236421     
   5.49228212680275        1.65815407391949        3.41057371081895     
   3.64534184302963        3.89484530802590        3.09978164972637     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.695803369257     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.524310081863095       0.369086285637203      -0.943976521951163     
  0.837751735665560       2.534297071762831E-002 -0.144657636340698     
 -0.740512778042656      -0.662807313854688       -2.69788131921757     
  0.378819094669513      -6.789654220849274E-002  0.750211708444379     
 -0.422110199197549      -0.420566072407711       -1.11273160265397     
 -0.392501081124549      -0.436120784636252       0.170517968696503     
  0.356930521921183       0.376438776306841       0.974459329446626     
 -0.553689473784015       0.360795491810158       0.822789985992416     
  -1.86508850330952      -0.327753947913496      -0.827939148900905     
  -1.58092099029959       0.880758463855793      -0.554102756457048     
   1.22726578154926        1.36061600761360        1.32804143811977     
  0.150744613299592        1.86855204133503       -1.01854229894857     
  0.122783779633282       0.944160142864980       0.703677610948975     
  0.573635488229196      -2.870440655240079E-002   1.28065775077591     
  -1.89664825401084      -0.580485315949068      -0.117466640420974     
  0.838936472557965      -0.985315635631799      -0.747953513297495     
  0.363788080794525      -0.398727841514149      -0.434429164884737     
  0.663525397878405      -0.609752214196341       -1.12164411953264     
  0.630860526334077       -1.06262351357873        1.91562714869450     
  -1.18384646145716      -0.750821395624751       0.303136729356725     
  0.684037931290464      -0.978415388232763      -0.258851693613154     
   1.02413524740205       0.896861069367718       0.847727346533764     
  2.390602153619979E-002  0.375229940057378        1.72578011326014     
  0.417592606079320       -1.18516827902599       0.457333479342873     
  8.578172826962628E-002 -0.617583441168725      -0.473062450543244     
  0.355518313470727       0.169491573066622       0.871641210047642     
 -0.214353082549352       0.256630261758842       0.698705016337848     
 -0.124955011817316       9.246308297818828E-002 -0.336875444807341     
 -0.244139287772220       0.641349737527716       0.437542450546713     
  0.913801591916431      -4.687846925686224E-004  0.948796409952558     
 -0.427481055105367        1.12283112520802      -0.757865654615150     
  4.779019599833471E-002  0.557817892118362       -1.63620069718981     
  0.586476654009301      -0.274122212432287       0.685412319655399     
 -0.345026598759203       0.386915533669742       0.143129162846717     
 -0.682067851300095      -0.722766046020581      -0.327034756213905     
 -0.247615414510747      -0.197631105796470       0.111821141873556     
 -9.154545860647814E-002 -0.823233834911428      -0.289422071704326     
 -0.161424024493604      -1.897850690362119E-002 -0.565672514000278     
 -0.279198462922490      -4.419603199053113E-002  1.379918054773208E-002
  0.626293225452431       0.513667592307733      -0.805708448675570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.2911988751531       -43.4938771054097       -21.1981765474016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.34017356397046        10.2434607335536        11.6926633445756     
**************************************************
     Configuration num.   1153
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.164995082504969E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90462730992980      -9.772023004064155E-002 -3.159043477069946E-002
  5.204958978866851E-002   8.08112658182630       6.271341617759252E-002
 -3.797015033879061E-002 -4.340709046776470E-002   8.07809277244782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71399845429596        5.48604219005128        5.49511533561508     
   3.79775769086482        5.53189404009735        5.76751115576562     
   7.49508722333440        1.68866058996873        5.25285716047282     
   7.77993770722856        5.65775627888876        1.29719443399349     
   3.68789337076970        1.24179738516469        5.37715064470941     
   3.94033573605789        5.78502141951107        1.43717965203384     
   7.78327228352649        1.77796831832361        1.09270379930188     
   3.77031832144231        1.50534151538017        1.52449309583007     
   1.82697290551216        7.75418856560860        7.44183212138659     
   5.87423333953269        7.53966699452696        7.55198530028677     
   1.85233818234158        3.62402048100491        7.47536226896228     
   5.77354365146316        3.36370642256029        7.43705597996386     
   1.83525580996954        7.65177088938388        3.26424457054909     
   5.64583877132015        7.43551641164337        3.55263663224231     
   1.85940106348717        3.76353284699801        3.35915842621146     
   5.66727652581073        3.54262617620375        3.42064624163125     
   2.23259366039793        7.36483320525065        5.40208084421311     
   2.33513261793872        5.55441374100634        7.76268129150871     
   7.80945821835949        7.12060987423995        7.05728003438951     
   5.30131089013486        7.38527519568760        5.50247380248181     
   5.54932454780470        5.70214379596822        7.76264546397996     
   3.71732170921422        7.86399947628143        7.77113200597537     
   1.63017200900458        3.92730550049495        5.31736608686172     
   1.40101413726828        1.67658530332984        6.99597299366614     
   7.68500611857576        3.50569662306429        7.93996398474803     
   6.10170538972147        3.75020979837396        5.63734379449066     
   6.29715173580711        1.37800601308372        7.15217421277329     
   4.13001255870925        2.90809121543170        6.89177367514732     
   1.62343705963796        7.94472875241592        1.23336948301726     
   1.48387864788764        5.58407628558758        2.97979926592808     
   7.67330841056164        7.69266643598486        4.12552331553927     
   6.14508665813339        7.83753657439317        1.65632681574469     
   6.03465935306437        5.45206762323825        3.10853855724929     
   3.67366137897473        7.53136824267512        2.91850606728803     
   2.30449358925571        3.29427424136077        1.47264696052414     
   2.21346406289098        1.77487306645969        3.44914323225405     
   7.71534413388728        3.35157580770469        2.90418787447820     
   5.52592962461597        3.06638525741499        1.20537792049034     
   5.26007743732799        1.53737334678299        3.68367989785149     
   3.83199764436078        4.23844107862384        3.81417804798464     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.119676604976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.529892815337914        1.01359278571576       -1.56157759139678     
 -0.155607299112859      -0.302571868952034      -0.245965197136608     
   1.54986884114044      -0.882089939606352      -0.410318322068723     
 -0.445130816677852      -9.706305659614879E-002  0.497662703052298     
 -0.726366140938263       0.454657346433787       0.390452350701335     
 -0.465153794225409       -1.09344978166642       0.274367525405630     
 -2.148669039051873E-002  -2.01980925468769        1.52866776953574     
  0.567377433039004      -8.891053782504595E-002 -0.539768482241688     
 -0.183918315516323      -0.864893917150863       -1.07723330334834     
 -4.145835124898355E-002   1.55885966313814      -0.433488751465717     
  0.579615573380748       -1.14279965388451      -0.441030586870096     
  0.387513633977523       0.142461506706485       0.860786824020358     
  -1.95602961428086       0.263615168200942        1.76975003943878     
   1.92515801401800        1.40080161753721      -0.519841556246494     
  0.493240113310258       -1.54783194296039       3.362791032785731E-002
  8.495852644867867E-002  0.307652263482308      -0.601534079264712     
 -3.781153910540426E-002 -0.133076802867141       0.320591107623208     
 -0.790243657902628       -1.34736952877532      -0.367906112899115     
  0.498618956648928      -0.180823467011782        1.26346662328007     
 -8.385165023560674E-002 -0.599188455195429       -1.11619660257109     
  8.386916123565076E-003  -1.17133743370142       7.660292332167719E-002
  0.764851863901264       0.328244268029605       0.141742759538899     
 -0.859069563726795       0.558226737737280       0.295819960821882     
  0.277370812534918       0.630895432459000       0.279000131561806     
  0.608991076595510        3.12977190064966       -1.17027354464182     
   1.05576490052245       0.635503687593335       -1.52568684549600     
 -0.553144227633470       -1.21113749068207       0.467614502359097     
  -2.88025941518079       0.995510772982449       0.713042171797277     
  -1.07623894020827       2.743594812039584E-002   1.09369472794897     
  0.263071991973608       0.660118488969646       3.125991896174843E-002
  0.111982579346069      -0.190659648684320      -0.963772854411598     
 -5.264399803919517E-002 -0.512993210285124      -0.420541432858052     
  7.462687329169926E-002  0.614698950783565       2.510598366394362E-002
   1.52337290750836      -0.462311193565676       0.686951879074562     
 -0.631064465816297        1.17094070058557      -0.776861783036075     
 -0.643241142223875      -0.313947757982936       0.765886119710891     
  0.211249243959741      -0.295081173318026        1.01973370083722     
 -0.362776402940152       0.453008604691363       0.768891867493368     
  0.882884519470366       0.680020405564059      -7.590463841185903E-002
 -0.484518829065985      -0.559280745114343       -1.06280527499274     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.1137988055181      -0.469249251464735       -8.41925934051076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.198885818728979       -7.46104286793524       -1.35925015231517     
**************************************************
     Configuration num.   1154
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.164995082504969E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92515541940790      -8.834311285935063E-002 -2.934098664055861E-002
  5.196574657310965E-002   8.08778625243259       8.992942485523203E-002
 -3.796529910957490E-002 -4.340154459177806E-002   8.07706068067718     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72845094891430        5.49662254142859        5.50249084911458     
   3.79465570218200        5.54570533713883        5.79401220726170     
   7.53293093247478        1.71809529766772        5.26391391944072     
   7.80437705023235        5.67542364255029        1.31434480117504     
   3.71226308943446        1.25409372057283        5.36880407822055     
   3.96175663807811        5.78366026929230        1.46056890358899     
   7.81004432851847        1.78501770523031        1.10747857778148     
   3.77846724701933        1.49293646701948        1.52472527640689     
   1.84963872842473        7.74794385195566        7.46841940151580     
   5.92936459746575        7.56103631252780        7.58546659712473     
   1.84957161216869        3.60959213397377        7.46212854046397     
   5.80645092579016        3.37900723770793        7.44690242032354     
   1.79201478518813        7.65500165391600        3.28033970571264     
   5.66603304682842        7.42466481017712        3.59458086539987     
   1.84825112248883        3.76626019936711        3.35596529892437     
   5.71931392808901        3.58819202898843        3.45886734646594     
   2.26996601753102        7.37372873555495        5.45093028129828     
   2.35212636009958        5.61071978750894        7.76824230271190     
   7.84138102027947        7.06725410753647        7.08609917896617     
   5.31546345199527        7.31635703490986        5.58097399866251     
   5.56014791876611        5.71840123723126        7.80969743493809     
   3.71576479629358        7.88230968980351        7.76141723466879     
   1.62405345707330        3.95699330600098        5.29074534512453     
   1.35987619114462        1.69427540798735        7.00159341525608     
   7.70372128024054        3.55841038957897        7.91837647579391     
   6.18726610676093        3.71406694841070        5.63062065047331     
   6.27561428630570        1.39299336389740        7.13774816707694     
   4.17065696154019        2.96833137120510        6.91812923286109     
   1.63468113027164        8.02842277981282        1.22990443736021     
   1.55097166659222        5.60825866482032        3.01890148436576     
   7.68288866205650        7.71954021727039        4.18034215397804     
   6.17212477905877        7.86033516330907        1.67195975892586     
   6.06104490658792        5.51220437647639        3.15975509024948     
   3.66914733478209        7.52609257933277        3.00348570293406     
   2.34406822694117        3.34186803634760        1.47333238780290     
   2.23294930275763        1.76652585318193        3.41623224113548     
   7.74982295395424        3.32466763670571        2.92491868192643     
   5.50215964476890        3.10317159994620        1.24685064185404     
   5.26870298030526        1.53618824221310        3.67875333291252     
   3.80881716459081        4.28168791419117        3.82517800687505     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.166487431998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.645793681140671        1.03822309815123       -1.44164724509403     
 -0.225385160588838      -0.324702612977651      -0.225979907809410     
   1.56813208902800      -0.991627802573731      -0.484350518384984     
 -0.267378349846229      -0.161385664250045       0.316588904083398     
 -0.620261330636154       0.298889681235689       0.511597615562531     
 -0.700899489499168       -1.13471157471177       0.385307998823040     
 -0.154599546917651       -1.55337381931749        1.07245938462477     
  0.612684422428838       8.667961212200624E-002 -0.415069724066459     
 -0.331871592919893      -0.823904309262057       -1.50616844486844     
 -0.469003625458523        1.16451653651428      -0.482539280700032     
  0.667244163142428      -0.487422226849757      -0.232853193098179     
  0.461782575430169       0.257331287262488        1.17015411455693     
  -1.12566920465257       0.390758171467455        1.83397990134035     
   1.60851620438672        1.81422102345022      -0.350288374973246     
   1.06972725126758       -1.36919333687333       3.015878961936969E-002
 -0.589868885702873      -0.106108273369435      -0.738532098475964     
 -0.327812609406162       0.135674110336302       0.277971897916315     
 -0.867474118083603       -1.61254200889216      -0.147346695341683     
  0.618725723708647       0.201777610192132        1.52024287482289     
  0.148839599860752      -4.360762737843682E-002  -1.52896514903777     
  0.208921892714896       -1.08576630654924       0.129565888125779     
  0.910753304867935       0.567132548989268       0.379385271203519     
 -0.875016179805683       0.229016091065450       0.376240497423967     
  0.440185142598933       0.215922418977846       0.233492790672150     
  0.614528493556755        2.54491477645820      -0.542250258166002     
  0.627060348567324       0.703810195088885       -1.41860635220623     
 -0.263478388813378       -1.25920934855044       0.648202210312713     
  -3.39859309062077       0.651291809516188       0.186498933748929     
  -1.14392899479500      -0.122707299535027        1.44068416723298     
 -0.453153517131674       0.623722972777865      -0.382381830718808     
  0.183022187154383      -0.256761924666672       -1.11055136216982     
  4.178165291221770E-004 -0.497387833561911      -0.421199600731691     
  0.245266135109230       0.157468322523132      -3.255853180268122E-002
   1.44441412579692      -0.431459119495086       0.342542563062677     
 -0.768405074866234        1.01926247712953      -0.574666968230800     
 -0.789385853710105      -0.240740158404880       0.952790057904904     
  0.376725152269904       7.022674407190875E-002  0.892677366589144     
  7.857154042678671E-002  0.535250904217477       0.389762098428466     
  0.921527202797026       0.586827458778942       9.132706121783402E-002
 -9.298588013481156E-002 -0.813417249465460       -1.14664461709724     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2929483698090       -6.13748113318773       -14.5040733992143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.858730583462498       -8.59145528253253       -1.76809397364157     
**************************************************
     Configuration num.   1155
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.164995082504969E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09334178333396      -0.289675878427310      -3.431729607968899E-003
  5.187614819020499E-002   8.01473660584452       7.720858121164818E-003
 -3.747672790165821E-002 -4.284301494662945E-002   7.97311788610812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04793453046308        6.06575800257452        4.82496045563750     
   3.94906308801254        5.77314416165638        4.86893266676539     
   7.70246975105703        1.97674139354517        4.73523535057098     
   7.67390570056456        5.73662742124339       0.627341380206518     
   4.03350082685290        1.77035372263643        4.75865491428658     
   3.63122996093424        5.81319340797700        1.10733285107466     
   7.90000023137658        1.76213708327969       0.820320897774714     
   3.80151820740163        1.84975722611292       0.876071395514837     
   1.72692873748301       9.206005476707635E-003   6.74914741920873     
   5.80522457869274      -0.173431341398291        6.75035891099087     
   1.70038639605957        4.04389550360069        6.66579092584718     
   5.71748832638357        3.83552195906375        6.82429578297890     
   1.84885607054278      -8.003226896203391E-002   2.70952602666273     
   5.90874382803528      -0.186106742338390        2.88193964451969     
   1.67783511235145        3.94284806774291        2.80110858777084     
   5.80665390951774        3.90492297465793        2.68262833330305     
   1.61479514900463       0.316328416547729        4.81685239839170     
   2.01830167145329        5.64789986706591        5.95190951779767     
   7.96797256750448        7.51412148677176        6.95938690147944     
   6.15480186817293        7.61553003683801        4.86732057846861     
   5.53187703560742        5.96291528778466        7.00728197815936     
   3.73919049170255       0.204237466018467        6.61804264977724     
   1.89420026920895        3.32528226069601        4.86504382164446     
   1.34782722886135        2.13177820117717        7.25473521427896     
   7.65039108885331        3.78827432391293        6.53121519215023     
   5.25364979479665        3.94967079492585        4.89390135190630     
   5.94901771903385        1.79124381546229        6.44520974957466     
   3.81381843332056        3.67715532766255        7.40037096636857     
   1.95452782069134        7.35775207676901       0.705826660698727     
   1.99093489719144        5.74505784523132        3.26093239521262     
   7.98904368209002        7.58948624345948        2.47017471466122     
   5.78476174382979       0.107468472364770       0.595820681472311     
   5.89531796785361        5.81228740101400        2.66863621080045     
   3.72225938289402       2.230257514275919E-003   2.90590783329985     
   1.47136375678282        4.62181519394095       0.569133234955558     
   1.53971264230300        2.08898940114055        2.33164994812719     
   7.77439565901560        3.75050493849431        3.00110411251164     
   6.17825719096555        3.82050580665462       0.761931914804671     
   5.73553805710623        1.82516552674561        3.02439422157409     
   3.93530320988369        3.65869780340911        2.64361255904697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.623127742452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.128204579074023      -0.623879871166212      -0.930959836660510     
  0.100981202798331       0.900044430125334      -0.362092928671597     
   1.14887377822662      -3.895574289729376E-002  0.691455570924024     
  0.284497461334135       0.720669773054384       0.896039685380587     
  -1.56174218293877       0.570779803730435       0.253286826958256     
  0.506010750139996      -0.552211019727392       -1.30685516612504     
  -1.21178692196938       0.108138834784009      -0.541866731718988     
  0.162979316599760       6.403906529916747E-002 -0.559784649166547     
   1.13385712157893       0.311224152004607       0.327304630204213     
 -0.241247528717532       0.430288261987053       0.216940302229942     
 -0.210623706531788       -3.43233011829762        1.09617639970021     
 -0.109268951530644      -0.265233182865268       0.309572663550433     
  -1.99591559823585       0.239106049695632       0.478951579351124     
 -0.271887956210343      -0.271498163690821       -1.62481989629192     
  0.583483406433967      -0.334346942077596       0.589327937116497     
  0.856289951479846       -1.29359309352003        1.49767540620719     
 -0.845045375991006      -0.403936678225997      -0.310766096319300     
 -0.570456474194014        2.55919597811845       0.863386541189367     
 -6.055068180913711E-002 -0.605419910447169      -0.505583573696183     
 -0.185517261410481      -4.625327026390603E-002  7.056838846557088E-002
 -1.697331050909113E-002  -1.16975751352754      -8.030214619318199E-002
 -0.794910249336361       3.409494892387807E-003 -5.758280118186852E-002
  0.220562005262286      -0.185805602824929      -0.400310852297665     
  0.878569001493098      -0.332921407330343      -0.151757535349653     
 -7.009383651965383E-002   1.36740491199097      -0.945427177845075     
  0.756595723529790      -0.367508397973836       0.536607223702864     
 -5.110001923379862E-002 -1.146722407290385E-003 -0.142519947175498     
  0.207823921172140       0.188494580231419      -0.386081553818723     
  0.575904155037059        1.08326816720753      -4.403007184716777E-002
  0.233945698165326       0.955531138134336      -0.728697535181640     
  0.276472314361359       1.270150096470536E-002  0.621035420779417     
 -0.360709014837414       0.622002255805162        1.54514829895395     
 -0.789035308724522       0.639928950467555      -0.121429210163066     
  0.867947206807182      -0.360380355527601      -0.181137975581921     
  0.336167583890802      -0.127964868172436       0.891140151703013     
  0.938056045310895      -0.565408593902930      -4.285296568167522E-002
 -0.213888220488523       0.223724986674904       0.416248975830522     
  0.143108622158253      -0.828997218097919      -0.747935088588824     
  0.973705916772255       5.050583898779316E-002 -0.123687810801174     
  -1.75679109057235       0.766355752738822       -1.01937240304859     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2953835304462       -8.61080307444910       -13.6378311744065     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.6393962937912       -1.74903329574283        2.91981209035093     
**************************************************
     Configuration num.   1156
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.164995082504969E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10256281971792      -0.284555528569161       8.412072515802140E-003
  5.182669973570900E-002   8.01485898209350       1.848931184163592E-002
 -3.749394764228150E-002 -4.286270037932852E-002   7.97678136020591     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04638366486008        6.05826026170439        4.86758810882042     
   3.95064852012240        5.76242382153129        4.89329717696753     
   7.70279910604350        1.98381705753429        4.76263461336250     
   7.67741567213409        5.75979483439487       0.635728999784580     
   4.03807660119285        1.77316551466934        4.77437624805813     
   3.63230164046379        5.80209086023498        1.11338650153980     
   7.90510172670851        1.76785712172805       0.838267607194324     
   3.82173514431827        1.86547862533769       0.884815963959814     
   1.75878139451126       2.578031528070527E-002   6.76748643182370     
   5.82197353094222      -0.169248997197058        6.74382130429778     
   1.69638264046977        4.03794551681043        6.70763979138338     
   5.72745269711503        3.83418924453303        6.83642293245246     
   1.82541342118381      -5.047589427599085E-002   2.72134556260675     
   5.91558603349348      -0.184948318137153        2.86642425774457     
   1.65541930798129        3.95792112776374        2.81351387722893     
   5.79401564141580        3.92386211952933        2.72509037109092     
   1.55983236243618       0.319276396856029        4.85298381863321     
   2.03147506040656        5.66492342975607        5.95112671179691     
   7.96292434480729        7.55194595341819        6.97168923482846     
   6.15510210812527        7.56664144501153        4.90228978665987     
   5.54885751971203        5.98174415261460        7.01752286984941     
   3.73622750051917       0.172212831359362        6.65198881643026     
   1.89792893525708        3.34996286108298        4.89124151093593     
   1.34325285271085        2.11952935828384        7.23289637975294     
   7.68789472229177        3.77355940728373        6.52498866823175     
   5.19319675243485        4.04316631426455        4.90018693745194     
   5.97633656062840        1.79260593089617        6.41286217094987     
   3.80080564722971        3.69779174612750        7.44773925041734     
   1.97237607319492        7.36698856472375       0.727807282920015     
   2.02500104767640        5.75284642754491        3.28585341259894     
   8.00743512530471        7.60196937788289        2.45785798466868     
   5.80245537044433       0.128065720521053       0.579880877148625     
   5.85008620673724        5.82275737347691        2.62292193029253     
   3.67755193625627       9.272774286065873E-004   2.88256460824455     
   1.48307004989901        4.62280045932908       0.623955027389360     
   1.55899106998322        2.05658028070412        2.35864558548372     
   7.79320187243244        3.79419181565887        3.04405699870903     
   6.17381747519072        3.86164803031773       0.741265389727846     
   5.76339202085741        1.89717446676712        3.08121445482111     
   3.92650112994827        3.68424475462994        2.61374026528356     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.600425462770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.395368000525546      -0.630890592452596      -0.951437150095720     
 -0.387111139189089        1.94397814316780      -0.613879170558168     
   1.58383072882050      -0.145959232176099       0.513803245546422     
  0.248137971478252       0.664628352362565        1.02994438191399     
  -1.68688789652517       0.592908808694495       5.078513204680064E-002
  0.614793628461555      -0.431132880329945       -1.06987309379433     
 -0.901835850686046       0.104335420350765      -0.535171713622735     
 -4.807985433892534E-003 -8.311601035293121E-003 -0.296331203259220     
  0.403948113392286       1.803883430083035E-002  0.280844612673929     
 -0.314682130922629       0.268573620570961       0.401091589360883     
  2.380922848478225E-002  -2.68167960662038       0.488127346042685     
 -0.239067123180101       0.124391772060115       0.277480854755794     
  -1.84951538850872      -4.593638166503389E-002  0.275681529185455     
 -0.311656028366396      -5.249079862374158E-002  -1.23577910579514     
  0.951878891742384      -0.374299673234107       0.574770614241928     
   1.07852344623165       -1.05235801532705        1.01358241813519     
 -0.552063405016345      -0.301315255583903      -0.517680629865307     
  -1.15469058501797        1.82749575920688        1.61189134370657     
  1.856678618984543E-002 -0.664596691539050      -0.280171593679442     
 -0.262914122487294       0.191735771082693      -0.388483974571486     
  0.152242782987305       -1.23160696413331       4.111421618471273E-002
 -0.293215216799981       0.319015784846151      -0.292419831693336     
  0.328917296989098      -0.361801724734530      -0.306157373135070     
  0.800971608051864      -0.163438315944922       0.229107065673578     
 -0.288678654576353        1.49250851535104      -0.790627577595738     
   1.55237699275101       -1.72514334784449       0.922706780078936     
 -0.406177254340389       8.325554782444045E-002 -6.110347966771200E-002
  0.281426114513048       8.407982937960483E-002 -0.647729278412332     
  0.311236840643112        1.15310933302050      -0.224394417388260     
 -0.110673483124768       0.878122346077796      -0.884720448472090     
  0.179883451676524      -6.887953760579782E-003  0.674648305385580     
 -0.296485659218849       0.815374048066218        1.60008968053827     
 -0.613492690890939       0.366797764627289      -0.103335872582096     
   1.26266954938036       5.538937644074918E-002  4.922432784878828E-002
  5.672593723982834E-002 -0.272176106976233       0.507698090011708     
  0.632452470871398      -0.107646919386768      -0.175310606191253     
 -0.397819761017279       0.206823048897000       0.391963736819503     
  0.349533487570980       -1.09205994799540      -0.534346468222938     
  0.730688160329333      -0.316954103031981      -0.178066656819637     
  -1.87700050368710       0.474001288410787      -0.860939670798154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0486070137699       -10.1024697682138       -12.9789780187550     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.2119246430921       -1.39819900800527      -0.898139921565766     
**************************************************
     Configuration num.   1157
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.164995082504969E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93960454025900       2.065464210467241E-002  0.112523813797257     
  5.278689732919194E-002   8.09456080840261      -7.666746719760552E-002
 -3.754675014609148E-002 -4.292306366413708E-002   7.98801501371770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.33088190696026        6.62922195083443        6.18649021263858     
   2.49760436646801        6.56892266064330        6.27510677707182     
   6.43514142322988        2.62595087993260        5.95530845564965     
   6.65162005903753        6.38071497782296        2.35978210412943     
   2.64149195928300        2.44003406083478        6.20428874084173     
   2.60414288651792        6.69784152602043        2.15441015220436     
   6.35616828688818        2.54212835972270        2.10123639959544     
   2.54362841630082        2.48502216525640        2.16399153990904     
  0.410929002117318       0.503311737848511       0.273124696529317     
   4.51243676413389       0.475818140541171       0.342777477289096     
  0.532362231543472        4.73945123892686       3.235524385950890E-002
   4.39260518191655        4.45232687121573       4.612888975576278E-002
  0.450403115623632       0.645997897066928        4.06807596346976     
   4.34509923015008       0.394674098116213        4.18870367071821     
  0.571628271397981        4.69172860522832        4.03367190813743     
   4.52311684726418        4.65940145104314        4.07656371553008     
  0.272699594402146        7.88722971547733        6.05839347103520     
  0.646814979115743        6.52539095881219       0.614614027471154     
   6.46878724017321       0.475582390518292       0.902801405162767     
   5.00415535518832       0.987253832485195        6.66579391161398     
   4.50400953168612        6.57491764603785       7.176687581382554E-002
   2.34023421864751       0.406659443317295        7.89510881618425     
  0.697045804631655        4.84932582414511        6.06647028989123     
  0.408718452179674        2.57304771197060        7.82007189246874     
   6.11927363991773        4.28697973357769        7.76512986375004     
   3.90210170360691        4.33996407701626        5.97971282376788     
   4.23995985644339        2.49991077344387       0.594304762550721     
   2.48565669320372        4.63809988442626       0.273933330520550     
  0.866901919656680       0.952038156555300        2.03105454076931     
  0.738546192730805        6.56077875637547        3.55453865357047     
   6.29373377623381       0.226342861228770        4.24377633707876     
   4.07051642672887       0.159354378059517        2.19401744384579     
   4.16675436650660        6.74591616897055        4.44541304757639     
   2.54211520444785       0.954580443749618        4.36458744974636     
   7.89239426561251        4.34838473167454        2.31672286484086     
  0.215330257624330        2.81644868065545        4.37221241523642     
   6.41700666117400        4.93904072686392        4.60636152315243     
   4.79298594019034        4.81829141471113        2.26886321330592     
   5.01541107716054        2.43823235117835        3.91888796920968     
   2.62665099555606        4.11847669872878        3.56809861753883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.866650022916     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.269335319630066       0.362982722367711       0.294589387376348     
  -1.06836765111875      -0.260666691568421       0.398988689549554     
  0.743312415003961       0.789446841333724       0.790360485529879     
 -0.765250802720532        1.26820637227069      -0.599436277732999     
  -1.62250249319849       0.280207625801340       0.560104271478941     
 -0.452510260746428       -1.92419951156581       -1.14033374127933     
  0.865965617853017       0.406611678646573      -0.479449749159531     
 -0.234566977117576       4.599183266111635E-002 -0.697675842111008     
  0.626618117636890       0.119125188695354       -1.72484395005343     
 -0.222052424087270       0.266857426231515       0.701765976210635     
 -0.614117230153381       -2.82270362670687       0.708289031024497     
  -1.12674652123711        1.16988430528348        1.03296010194956     
 -0.181906586866569      -0.675553829417065       0.760600711499987     
   2.61515204186652        3.37294728090775      -0.150552622273310     
 -7.327589203368331E-003  -1.46015097549661       0.732050676125505     
  -1.08622326615024       -1.32460597244659       0.817839673202186     
  0.468438853558719        1.10096507088267       0.881680471387685     
 -0.739311588017918      -0.202669695063918      -0.548251018917547     
  0.527128378599385      -0.477289478307206      -0.180769156680944     
  -1.12647986104428       -1.28789880440700       -1.43974471089682     
 -1.913680603961729E-002  4.450334573878912E-002  -1.23287478549394     
  0.281254685212504      -6.343133239894262E-002 -0.664486971759647     
  0.540487726274665        1.05261090268899      -0.112905417250857     
  0.279498390775078       0.792922837149385      -0.584800931842312     
   2.15085906565230       0.445310314725216      -0.177073598365813     
  0.789932606801706       0.209644474568420      -0.143139798163379     
  0.449256399042985       1.492481062946911E-002 -0.123453255039629     
  0.652978412583014      -1.080934475193120E-002  0.423637737538794     
 -0.960793471108712      -0.691841057989688        1.36416028218778     
  0.252898118981044       6.176698834565536E-002  0.742793503821139     
  0.579243010592037      -0.755260903047853      -0.522551325726593     
  0.568955138813381        1.21637378844425      -0.564951339337767     
 -0.688626026772748       -2.60288419778136       0.705402210333961     
 -0.737449800664246      -0.193959682446596       0.520027931746952     
  0.405003001699179       0.138972851987964       -1.23768834642658     
  0.629635688166509       -1.35785044084108      -0.361755538452388     
  -1.26422722750371       0.271316992928561      -0.523159369673243     
  0.571894436235085       0.283475167436664      -0.391258237657751     
  -1.29197407622700       0.385497622683119       0.596336705609725     
  6.724980271477685E-002   2.02708967931084        1.49589863163828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.2591644726613       -13.0954221785656        9.55675711145058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.24445116805020        19.0666857168932       -14.9796665288840     
**************************************************
     Configuration num.   1158
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.198189014205098E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93915049247697       2.195700789702593E-002  0.112691585669369     
  5.285311213162439E-002   8.10244216408634      -7.991819870578568E-002
 -3.756357023543190E-002 -4.294229221955940E-002   7.99159346260415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30506208794592        6.61465523297073        6.17426846125142     
   2.48501151471134        6.56906140041435        6.29331093358566     
   6.44070098356740        2.64008002954974        5.95232283463229     
   6.65118719674766        6.40408934106236        2.36046845766226     
   2.65833767114704        2.43364560767805        6.20453094637491     
   2.60767160579124        6.70023900182995        2.15580141998388     
   6.35663049604822        2.52913003565363        2.10420340078063     
   2.52679483940561        2.49202147614577        2.17345485368015     
  0.430529014138621       0.497666557108209       0.259400625902058     
   4.51317852192344       0.477530913242423       0.339703911193194     
  0.513354513601330        4.71880617638035       3.815630959539160E-002
   4.39146647520379        4.45290438617304       2.069749662339154E-002
  0.466364969570424       0.650072981771371        4.06654605675622     
   4.33845566109225       0.396209595222346        4.21367580923235     
  0.553078782448382        4.70054901521939        4.04941680300912     
   4.53633586420064        4.67285849813951        4.06700372253475     
  0.281031166466962        7.86949219404897        6.07355403652342     
  0.635264751117757        6.54165875757492       0.664207201367832     
   6.49691744685534       0.511137035989305       0.941401062720513     
   5.06829738016640       0.983728077467106        6.71678415018137     
   4.46418486141286        6.57508685884034       1.627519122953240E-002
   2.37149870023263       0.404875067809592        7.88501364626810     
  0.695942186435236        4.83404574963401        6.03203932799265     
  0.394436163043645        2.66159433630744        7.80553422854602     
   6.11076275653570        4.25428516397145        7.81425176244634     
   3.92964510531794        4.31387243813352        5.99281731083161     
   4.21244572823668        2.49988691047965       0.543677378181567     
   2.38622981249235        4.66903140231106       0.311677281914671     
  0.871919062585405       0.915562415798259        2.05763149407282     
  0.711037112852569        6.59176998460730        3.55121337900047     
   6.32014375457418       0.183596794679318        4.22367010653816     
   4.07890990231832       0.139181662826213        2.21151633505693     
   4.13787791313920        6.68696982600182        4.39321643726259     
   2.48443613042852       0.911105469815908        4.37065980915586     
   7.90080445287571        4.31161672644862        2.31018448680696     
  0.155002054423696        2.78854555347986        4.38586854379296     
   6.46514844557052        4.91586488590563        4.56295252910585     
   4.72213183681644        4.85008765863281        2.28680396360446     
   4.99937285148017        2.46349395619537        3.92136176032738     
   2.65227879672016        4.19330734096951        3.60267875351313     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.757869645735     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.679286824131157       0.503374004835400       0.181776303539356     
  -1.19529022916256      -0.401265558101675       0.179059015854120     
  0.499794020698995       0.755016635223175        1.05695495342088     
 -0.545765648907124        1.13038382860463      -0.656698462520948     
  -1.75780380994607       0.337145008195808       0.658421964302011     
 -0.801087089937169       -2.11752129990028      -0.986944496612065     
  0.856193659086101       0.581494115284775      -0.393386420436305     
 -0.155296829655997       0.488732323698731      -0.553219536488027     
  0.464584544098458       5.021663172521214E-002  -1.35365152644187     
 -0.155231517282051       0.126378678847246        1.21917303936032     
 -0.834553596102813       -2.27554980246296       0.760231927530439     
  -1.93547983579353        1.16941650027180        1.42209680165273     
 -0.573735934669515      -0.950222227362045       0.878729342196129     
   2.34558145054008        2.34683382644809      -0.319571815976417     
  9.277070639223274E-002  -1.46239327950538       0.309727023105122     
  -1.35876674108939       -1.33618999946507        1.09374073564142     
  0.253036552645972        1.06059922654139       0.898041991598837     
 -0.924446257552980      -0.576582335445913      -0.823691079248238     
  0.167842239968690      -0.710452459326391      -0.332706035056571     
  -1.04740179119808       -1.39207010946459       -2.15705160775665     
  0.214247166293075      -0.137239461406293       -1.13061096169249     
  4.562560114772355E-002  8.516507845746729E-002 -0.684897646166043     
  0.547447639927503        1.14364391233343      -0.258157390017043     
  0.433872192625429       0.252713018992358      -0.472308067931419     
   2.36642365494212       0.674706661175798      -0.232225275224539     
  0.871532635508042       0.312646041813714      -0.419688212374792     
  8.937826994426791E-002  0.298822183907965       0.287730177573694     
   2.11355112355144      -0.189813513181218       0.208344595534456     
 -0.626779759539074      -0.229157415104168       0.909780777672165     
  0.290766769455426      -0.337357656506503       0.821791163520484     
  9.584591141659712E-002 -0.468236805207378      -0.325434392503239     
  0.730227060830920        1.48100236926997      -0.688881348285330     
 -0.272346918013029       -1.66655626516759       0.913913778472544     
  5.909906598942325E-002  2.301046599099725E-002  0.599414938556010     
  0.439832175641968       0.351094739044613      -0.588847018497184     
   1.24105659522431       -1.18576604187055      -0.772683813062848     
  -1.83510343475432       0.582192564154921      -0.313098445397751     
  0.920944831833944       0.263625202906138      -0.672222104064031     
  -1.40687888483752       0.287419672355187       0.643810967600976     
 -0.395191092657136        1.15231710948903        1.10524539143104     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2295283797586       -14.3715446746151        17.6129069348708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.30312322007641        17.4632629509798       -14.8850268852979     
**************************************************
     Configuration num.   1159
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.198189014205098E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93963500905120       2.112050233947517E-002  0.110304021947759     
  5.291733797335887E-002   8.11176975250357      -8.073486261783824E-002
 -3.759082487471148E-002 -4.297344944654603E-002   7.99739184640313     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28149943618535        6.60093904488969        6.16374772096263     
   2.47023681976470        6.56821829598634        6.31500113150303     
   6.44786612297584        2.65269505117461        5.95216249729436     
   6.65107381554224        6.42790966040786        2.35950517010100     
   2.67277419758133        2.42721071800227        6.20823159396743     
   2.61144967637682        6.69951041917387        2.15728946494215     
   6.35887979872613        2.51672224717110        2.10725753946974     
   2.50962909472205        2.49957893063868        2.18276876059401     
  0.453793343735167       0.490797407455419       0.239789221468363     
   4.51357015209012       0.475540522551073       0.343175000591928     
  0.489035365008987        4.68915472937048       4.832581805280546E-002
   4.34723950587592        4.41542091113077        8.00397645591913     
  0.478626663521896       0.646396317476439        4.06965637222583     
   4.34143456547057       0.405297219700970        4.23689398456898     
  0.534562998023959        4.70682941392525        4.06824594422248     
   4.54093974998683        4.67590946947750        4.06392612884020     
  0.294655721884766        7.86767172977077        6.10397515128763     
  0.612066547208048        6.56159100084595       0.697067975767903     
   6.52472274187326       0.535071237060859       0.975352078723322     
   5.11483607972652       0.960126830791409        6.73898081216028     
   4.38925978523116        6.53540336100267        7.94038808971065     
   2.40117841608231       0.404456567665463        7.86554744978115     
  0.704429516004077        4.83541787956461        5.99443402563704     
  0.387943118165899        2.75038974120161        7.78032462035536     
   6.13707764987063        4.22847176593941        7.86002945418879     
   3.96892018955169        4.29339431366591        6.00598039010648     
   4.18565375898174        2.50009639401163       0.492945179323058     
   2.31838244196194        4.70138219878183       0.353985896222445     
  0.870769301524306       0.875059533821130        2.10301569904836     
  0.688162338288740        6.61578670673572        3.56237276285099     
   6.34831095796469       0.134506373174914        4.19968068844580     
   4.09756007664919       0.142985485140909        2.21600064906754     
   4.10392635023095        6.61548465520752        4.36046859878191     
   2.43485228725818       0.870150449976025        4.38724007233272     
   7.91946834075221        4.27700421091121        2.29743090284044     
  0.113569975396363        2.74080873174902        4.39014413028698     
   6.49579809271506        4.90532621435506        4.51653925373376     
   4.66397972218101        4.89032167152714        2.28771123040026     
   4.96459294440245        2.48501896793568        3.93485503502678     
   2.66647310991116        4.28622517667563        3.65299315416430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.844139854213     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.916843834504108       0.713885414964854       0.228108403397838     
  -1.17522704607281      -0.440003358487326      -0.111182326131717     
  0.118307932049252       0.621839075205210        1.45559660119499     
 -0.333382293799636        1.09622472061226      -0.813198545534598     
  -1.69089025950928       0.341606450741494       0.699095815417106     
 -0.989757799328563       -2.01727327351026      -0.796729018274922     
  0.805286838301715       0.634793901766381      -0.368296985762762     
 -8.076251512185625E-002  0.739834217833088      -0.436006707679764     
  0.281899516924242      -8.201254123628547E-002 -0.813410212770879     
  8.101761987244177E-002  0.114272388956116        1.17388192869736     
  -1.04834165203109       -1.25534585459430       0.710957346845601     
  -1.58066454463176        1.05821134585667        1.65249577410777     
 -0.983176354814554       -1.24367994766649        1.06934530019500     
   1.93154044618206        1.30660061328088      -0.429022592277885     
  0.319228952856161       -1.42715732167518      -0.166714764362323     
  -1.55948578766062       -1.14581745257015       0.973542448525904     
 -7.112742089630294E-004   1.03241511076668       0.869275828807446     
 -0.964104033235373      -0.811815740646655      -0.965523425237141     
  0.110434690374319      -0.759185379914960      -0.523483303003381     
 -0.925976748436802       -1.37057666066596       -2.45871581100064     
  0.424546107110891      -0.396535826636686      -0.882791921115198     
 -0.446923001069020       0.246157086294170      -0.557378431048633     
  0.456548727518127        1.05197482070992      -0.145479210716269     
  0.607391790166644      -0.799823407041705      -0.383087420391130     
   1.80809742685271       0.901043661607110      -0.197508691766534     
  0.830640687130439       0.276119307425828      -0.711178851168062     
 -0.195711105362633       0.642439381371229       0.608586974464545     
   2.84664332403045      -0.320778019371041       5.081889295129390E-002
 -0.209718736233347       0.250822199581643       0.114154841116554     
  0.393365296315235      -0.564391895351063       0.823934605182823     
 -8.301106031162582E-002 -0.108962615298492      -0.139683713193329     
  0.582772906815569        1.41339070235182      -0.582793674509830     
  0.171138869444056      -0.878445565034351        1.02817651145046     
  0.647057382269100       0.236080551116350       0.595847960467219     
  0.508686030464720       0.435266518143062       4.840995099620145E-003
   1.62340838379853      -0.954123600865360       -1.04262693904335     
  -2.19311976355550       0.632922794698932      -9.589888052164437E-002
   1.11271795033638       6.813179455510023E-002 -0.553873157658206     
  -1.30257352915958       0.526521707102698       0.481619320216520     
 -0.809295743996984       0.259385869883920       0.628286682526340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.7545041814607       -22.6593623682536        13.7483823283042     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.99998073352500        16.6012963638143       -13.3298845981348     
**************************************************
     Configuration num.   1160
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.198189014205098E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94035448278859       2.168510358235973E-002  0.105777629291763     
  5.297488611456046E-002   8.11984345491142      -8.186099108046066E-002
 -3.761849395956662E-002 -4.300508046350733E-002   8.00327840287864     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.26024837607617        6.58992050078096        6.15125771608838     
   2.45231737690999        6.56443954725889        6.33537113258397     
   6.45398192434535        2.66695889759965        5.95343969848887     
   6.65054168782929        6.45516641420473        2.35364015401622     
   2.68290669994782        2.42223912141336        6.21206516956117     
   2.61476942202006        6.69467222220096        2.15620569057100     
   6.36190082633956        2.50680668732353        2.10899439595708     
   2.49211731593410        2.50837707202021        2.19032715423564     
  0.478739868444871       0.479900546210833       0.217278228514131     
   4.51333206467377       0.469642385612345       0.350066871165035     
  0.461249530701707        4.65405652329387       6.171913152267632E-002
   4.33430571088909        4.42580552828485        8.00349293086923     
  0.486599010037750       0.636575606764963        4.07690140483183     
   4.35342521092514       0.421914146412543        4.25707029050014     
  0.515459431431718        4.70672991601991        4.08636977891661     
   4.54141249640646        4.66895731059953        4.06390902296256     
  0.310605548128408        7.88258845927556        6.14618530324059     
  0.575330816110112        6.57741226614342       0.713568664404356     
   6.55166644538857       0.552868007754755        1.00398529201784     
   5.15357172854878       0.924097669573065        6.72501515041255     
   4.35829337662538        6.53724957164686        7.85930171422003     
   2.42587600542718       0.410946240843703        7.83996761763963     
  0.720712969757400        4.84950661939151        5.95856183491692     
  0.390022309940937        2.81932116910323        7.74811301902408     
   6.19262280703343        4.21396991106153        7.89766308787798     
   4.02139292455826        4.27567639768113        6.01055962018595     
   4.15822068358524        2.50883057513777       0.444078272114913     
   2.28975696210706        4.72599144052625       0.391183835678509     
  0.867448698074244       0.837744366279762        2.15392965727275     
  0.666222183452267        6.62792429724436        3.58521604975810     
   6.37110876836735       8.612652891884282E-002   4.16873879116447     
   4.12367013325733       0.168019868403582        2.20921596432624     
   4.07013087946821        6.54716172872172        4.34830525718621     
   2.40400016102897       0.836541819118944        4.41178415576200     
   7.95143042782210        4.24900948411057        2.27753783188574     
  9.653742979151436E-002   2.67529142685490        4.37885855759119     
   6.50461952788188        4.90599870190813        4.47445171345957     
   4.62610475504361        4.93073990980899        2.26712811227854     
   4.90787155445845        2.50492984746229        3.95538884081298     
   2.66284601083053        4.38164551474770        3.70680471077821     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.067926978496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.06672048233832       0.807835096215537       0.189161539509599     
  -1.12435031734707      -0.475291185421611      -0.582809877620886     
 -0.147002091710337       0.522752558518807        1.60502186395677     
 -0.238373480512670       0.887051594429870      -0.842446568642868     
  -1.54895824815826       0.394502305643444       0.624803575492499     
  -1.07847021898300       -1.85180471689182      -0.449382788519617     
  0.654425605542111       0.794315159817487      -0.135849833447006     
 -3.828341794626396E-002  0.947912267799346      -0.239783856497370     
  9.664084202569111E-002 -0.189072517841436      -0.318186203309387     
  0.438817476064859       0.297693998864957       0.524674973732986     
 -0.996092774732984       0.133355680184157       0.759990113915136     
 -0.712140168134885       0.906194893692527        1.77919617307606     
  -1.22971655556362       -1.56217971286546        1.31878927030707     
   1.49082858357825       0.503711268257207      -0.471797529197235     
  0.737623547914593       -1.29247217894649      -0.696107242283219     
  -1.81974961416119      -0.915874692322536       0.629865985189951     
 -0.230883152946252       0.977213443205538       0.763772906076276     
 -0.762748638587839      -0.972437561999564       -1.01715313783107     
 -0.224315638146845      -0.722525524428877      -0.801746633559828     
  -1.00114974040648       -1.34799044879175       -2.06301041361285     
  0.642654684975716      -0.376577708840902      -0.444701796963218     
 -0.550111493845616       0.354574375164068      -0.316784709259589     
  0.267749384597838       0.826478580731365       0.314583711441868     
  0.805123190824935       -2.16838564339083      -0.437040236132444     
  0.750987313678551        1.09431275521236      -0.196904375449282     
  0.746316929623864       0.165364785990390      -0.750221999699378     
 -0.255379020950914       0.635870771664918       0.747468754782607     
   2.90203000965306      -0.359924748889707      -0.140961323555888     
  0.146742967420810       0.593948803426493      -0.784870453333704     
  0.578707165752774      -0.498705870855658       0.699733374697248     
  5.350075769233006E-003  0.263402571546313       7.036429444594670E-002
  0.246291089942220        1.09814623825683      -0.417516046220958     
  0.572908882029741       4.999547772986621E-002   1.08227671924371     
  0.837217793334732       0.376187084632898       0.516468261902509     
  0.495589458226460       0.354551986250170       0.347765365032638     
   1.60561531410065      -0.719537644903060       -1.01828402492447     
  -2.35357456503687       0.506029543833033       0.105483263036142     
   1.16020496232130      -0.149295163483597      -0.292724243214669     
 -0.977018991658333       0.664653795996458       0.194844476541204     
 -0.959927179882234      -0.535884190867298       0.139048002125732     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.91053346160603       -24.2038954193312        7.16910177335776     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01159972350441        17.7945756850811       -11.4134051161472     
**************************************************
     Configuration num.   1161
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.198189014205098E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94131320006810       2.267528073281533E-002  0.100650462283696     
  5.301670392677376E-002   8.12754434878869      -8.013310979090843E-002
 -3.765386665535601E-002 -4.304551817030079E-002   8.01080389107571     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.24021366591045        6.58016820023032        6.14166517512994     
   2.43291287846729        6.55920861374819        6.35963989783368     
   6.45933775855945        2.68307628780423        5.95797672394116     
   6.65036536014851        6.48422263003117        2.34717997476901     
   2.68899749439029        2.41817168621600        6.21868110261006     
   2.61882338878751        6.68695032160451        2.15735909644721     
   6.36484324584994        2.49894425272352        2.11088540135561     
   2.47526606840464        2.51871716619817        2.19639835396181     
  0.504200529166954       0.470636194490158       0.194410497407704     
   4.51093811781807       0.462859762101077       0.358023131107948     
  0.429789713603312        4.62071118919095       7.817243874103211E-002
   4.31962411635371        4.44030395645660        8.01276445884471     
  0.489940677446733       0.619253554119780        4.09241850987262     
   4.37188705270751       0.441248973604116        4.27372431183636     
  0.499206368400972        4.70073233639301        4.10279303655357     
   4.53587732970955        4.65466929872648        4.06633521301553     
  0.324886412581911        7.91072378661673        6.20553031586222     
  0.525267307728103        6.58237100424848       0.711382772181584     
   6.57394745759336       0.563032042095922        1.02101868805996     
   5.17635341227066       0.873918185852921        6.68427133717028     
   4.33969612376622        6.53689282988265        7.77815073223977     
   2.44925548808947       0.421420415226416        7.82192541723613     
  0.745424515922146        4.87376732262552        5.93553323733688     
  0.400233204528270        2.84785616693007        7.71508037975087     
   6.26553493074438        4.21077825045995        7.93103778852123     
   4.08380954426773        4.26030193316279        6.01259691282088     
   4.12862840030980        2.52238144019042       0.403855329016718     
   2.30142724240489        4.75059596938058       0.428899548543046     
  0.870536083885280       0.814144648331359        2.19785817801337     
  0.654799605334744        6.63658121752444        3.61967042219688     
   6.39003439151823       3.900075109385934E-002   4.13723654562903     
   4.15029396506472       0.204753061658365        2.19217718215893     
   4.04334501804279        6.48995834456126        4.35980926192160     
   2.38992689124739       0.810466650609844        4.44043935347880     
  5.129148526430171E-002   4.20599939570974        2.16254336334682     
  0.103462979616075        2.59579031002562        4.35217997343938     
   6.48943208637832        4.91629645962625        4.44350527454189     
   4.60498679883834        4.97131498318043        2.22790769317609     
   4.83616877161320        2.51992547338546        3.98007424487150     
   2.63665200180902        4.46510399848145        3.76228855400620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.368119920051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.13054389512585       0.928742581733619       0.215116702325859     
  -1.06374843140139      -0.417239405115137       -1.05983926893905     
 -0.212916179114318       0.314293417807525        1.59779195269913     
 -0.200759444426403       0.654280002434633      -0.854839610062925     
  -1.40379927656685       0.401826132601514       0.505324836109058     
  -1.12055227692642       -1.63761126188652      -9.270773897262247E-002
  0.565591491096668       0.850489978211365       4.195941013122782E-002
 -6.849203563959477E-002   1.01030108927972      -6.982396674985313E-002
 -8.599461688700133E-002 -0.212189409370491       0.132048879366146     
  0.819097694828393       0.509814672642669      -0.415876172216118     
 -0.463329346352952        1.29633872504386       0.889954020423056     
 -3.733698570802102E-002  0.787484647598185        1.82831850120390     
  -1.23206059351077       -1.87372353748526        1.42362524658199     
   1.09648009157390      -9.954997553375667E-003 -0.428169832379867     
   1.07541043337554       -1.06299671945141       -1.07246852538183     
  -2.12551807533807      -0.555464562684589       0.261775685289228     
 -0.425672294002974       0.856127295450219       0.484452462900468     
 -0.411419090732939       -1.07967526049589      -0.948610734503329     
 -0.612297931660700      -0.559875552813373      -0.988577326537491     
  -1.08801477498922       -1.10711211306142       -1.46415821627902     
  0.858617532663898      -0.370132817434271       7.027336493154741E-002
 -0.458619548485341       0.363224045636103      -8.110082673465840E-002
 -5.464265619738177E-002  0.459292105626343       0.695969934520605     
   1.02156197959276       -3.13337366506373      -0.564524837368708     
 -0.225203796542826        1.15117747381493      -0.261559510562748     
  0.668993039586744       2.658153051192946E-002 -0.742123627399906     
 -0.110374437781823       0.612572515916558       0.736780549532573     
   2.20055499659452      -0.376676925367281      -0.382694386968171     
  0.364604959058872       0.726773754742208       -1.53995617991071     
  0.696978475932501      -0.284550850974543       0.500636443922660     
  6.236518811582425E-002  0.627432541053555       0.291175776708144     
 -0.120663414713689       0.693072701940263      -7.283142839579144E-002
  0.907730876582040       0.762158290503443       0.997259677233937     
  0.862982164343062       0.419996642091142       0.441024722756346     
  0.390728549781401       0.171452677712766       0.577083197585388     
   1.17234272477472      -0.344370595056778      -0.665827189776075     
  -2.10179570359280       0.163190132830027       0.176614395703335     
   1.06475645245092      -0.384594259169086       0.278300692751231     
 -0.537616009752724       0.775316870892895      -0.128436859170116     
 -0.800225822660723       -1.13742403201738      -0.302984538366166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.21825536493123       -24.3662707665710      -0.143206485776543     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.212769998588527        19.8012905679673       -10.1589784167030     
**************************************************
     Configuration num.   1162
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.198189014205098E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86384459778321      -0.130884388189516      -2.883692051885753E-003
  5.170875993473494E-002   8.03326974934392       6.932713483113105E-002
 -3.839108842516869E-002 -4.388830261475509E-002   8.16764672150065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15106366953743        6.21998691272988        6.19509627540379     
   1.97322838005247        6.27835054760480        6.55763779820467     
   6.46836836681623        2.55243251766899        6.36962893591615     
   6.54411243465365        6.62047134806144        2.08455096506341     
   2.49880210621520        2.27496392828057        6.42146646869904     
   2.53054332549143        6.38876303359637        2.34223943540019     
   6.24493080330502        2.22519853807775        2.23341807222090     
   2.32768481732801        2.48467614481038        2.34065302082548     
  0.377806974399977       0.505182129242310       4.942676288243553E-002
   4.32270332700948       0.464360632873492       9.617874305970664E-003
  0.573834360078845        4.39084778775573       0.171961767275572     
   4.53327315275235        4.41248808361529       0.415213282985563     
  0.443196162533815       0.411475611472490        4.29713002549120     
   4.23924267685521       0.465443816221078        4.15897914893775     
  0.327359203136809        4.27730670702432        4.20381887727018     
   4.41686611758727        4.35789665588307        4.26443197513322     
  0.107180261151138        7.79916622687411        6.25444947868059     
  0.527427527173732        6.59764988357961       0.638627401231946     
   6.26103601718240       0.762692627410792       0.318287101935058     
   4.60299384811446        1.21065858106462        5.90718819874504     
   4.82876972569003        6.39280522953369        8.02082009438931     
   2.32296524706839       0.299992850592900        7.86789047191629     
  0.413335646427257        4.73441646905744        6.53526977609178     
  0.823541313357553        2.25174522580453        8.09388160558744     
   6.39718543337485        4.16236291114207       0.170490450568004     
   4.03345222690410        4.08724190849820        6.29919920722645     
   4.19896044406203        2.27635163191464       0.871293931652895     
   2.44878447912061        4.62679832043890       0.320812912729250     
  0.580103933127698       0.676024290614251        2.54592964161081     
  0.390929609155602        6.19968381552631        4.07635522951562     
   6.29510937182007       9.764793833284771E-002   3.89194323644506     
   4.12013791737941        7.83030798152711        2.36381472593158     
   4.03783890682891        6.35506237533140        4.79422046824448     
   2.30803145814039       0.529061449250195        4.73352630404828     
  0.387622432376065        4.01128138263451        2.16377939949219     
  0.271470361337226        2.43773704253924        4.83516734234549     
   6.22413949415792        4.54012734999840        4.58934223442252     
   4.48134245006112        5.02780862247825        2.39684197374463     
   4.41259849510564        2.43201572261652        3.76091469191525     
   2.34949909171377        4.05424734562694        4.26130090677306     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.157599968283     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.205559048971734       0.756527733012601      -0.564106842662194     
   2.80537209934414       0.831992411133275       -1.53313915791860     
  -1.06881493561363      -0.380760432704899       0.455078265007649     
 -0.861007563770504      -0.890119287291042       0.902457309974252     
  3.020904538650122E-002   1.37467211190822       -1.40399912066228     
  -1.45549365748299      -0.996513917851604       0.624630399096209     
  0.463554446055556       0.457137928828324      -0.190314099796356     
 -0.195607668365945      -9.723338097677059E-003  3.107211780315877E-002
   1.08051216532796      -0.813243230322054       0.186596970708946     
  0.465837604362422      -0.992432623714276       0.660125724250740     
  -1.69962836776696      -0.284068319860892        2.75910721679287     
  -1.66323296479339       0.312358890325025       -1.15260984982500     
  -1.58989787482268       -1.38111487921042        2.37885156950884     
  0.839361204459034       -1.44558807843335        1.14324912760188     
   1.05793494889568        1.59019267319918       0.454789411609549     
  -3.16951954865005       0.986385887556825        1.37505748574619     
  0.159539131032241        1.15277167094710       0.270111171711631     
 -0.481016816494020       0.909333839566043      -9.893958504115781E-002
   1.43732516651309      -0.399617583478005       0.333689554577949     
  0.268488119595626       -1.30246211551934        1.38483432498546     
 -0.958215408344556       0.854478339483416       0.946422483378180     
  0.348307283789106      -0.934139619324691       0.331471803898451     
 -0.925576455736256      -0.705565411414320       -1.24345581325124     
  -1.29849603287472       0.344581378211498      -1.010747460344034E-002
   1.13737422119096      -0.694695438036981      -0.211734505697710     
   1.45537338765793      -0.315428455767844      -0.677865234305913     
 -0.131637160211093       0.855373634144136      -0.739532599444655     
  0.675775500811959       0.170198079272946       0.505393334509644     
  0.593614382829906       0.760984208907753       -2.89073814826540     
  0.861420325962489       0.242152352462154      -0.863860598476765     
 -0.470305297444131       0.503237747608065      -0.275335186052057     
  0.653804364391525        1.74202051814395       0.234380394014904     
  0.327266767903479      -0.723979932987245      -0.158499456616344     
  0.354604607873282       1.017766666328601E-002 -0.804690827800669     
 -0.307641938706928      -0.534997390135199      -6.676661996009743E-003
 -0.364970275193942      -2.498173370676644E-002 -0.400154558322051     
  0.128641269251517       -1.47128969936426      -0.457521356509399     
  0.529520496522992       -1.05549837557417       0.696584961647463     
  0.483308467773286        1.28956844891529      -0.999540901123450     
  0.688576760278899       0.238115818805237       -1.00537700826731     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.744393444531997        9.12876201035717       -5.85251643000175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2646567665551        7.33853936716656       -10.8262911333101     
**************************************************
     Configuration num.   1163
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.267083055544720E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85498374340856      -0.145975636914234      -1.402074004861405E-002
  5.162883855921626E-002   8.02677502856456       7.744069706811202E-002
 -3.843219029782871E-002 -4.393528985839686E-002   8.17639108351940     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14906912455637        6.19583021266454        6.20109713859038     
   1.97427893420062        6.25743687368445        6.55015634161294     
   6.45703919427774        2.52717043319901        6.38966724117192     
   6.52795116111680        6.61199315399587        2.06058008120204     
   2.48439653326495        2.27604057704892        6.42346662606832     
   2.51370759121934        6.38084337223373        2.35322517301318     
   6.23010713803448        2.21021638086769        2.23366899735921     
   2.33001535916423        2.46253057194949        2.34069548017051     
  0.357626685856687       0.505898723396400       6.267574871765415E-002
   4.28739679765210       0.463753585987347       2.831976750093268E-002
  0.575858176776189        4.40116147727898       0.190547668282238     
   4.51843534995207        4.39744136065666       0.423124432946793     
  0.403125383658539       0.422096513475776        4.27344972443672     
   4.22740710352844       0.454150786923356        4.16366302955599     
  0.321179495687601        4.29466181541837        4.20070680874717     
   4.41496585300193        4.34568095391021        4.27310589587408     
  0.103925817292650        7.85101547781488        6.19312127013426     
  0.526494183792203        6.51638749368903       0.687104122109400     
   6.26352941901785       0.767844575423733       0.317392596916124     
   4.59451716367584        1.16551772017333        5.85649222857732     
   4.88727044208097        6.36113244307504        8.02284193253067     
   2.33108213307378       0.355397452980132        7.88218434946229     
  0.433516667593808        4.74503906422013        6.58147194606227     
  0.844478092901992        2.27450964803778        8.11417149869103     
   6.32526511976107        4.15604428971832       0.149409620017171     
   4.07716601337939        4.08552701755976        6.28186684309732     
   4.17974202611154        2.22459588209901       0.815617061192721     
   2.45602473064570        4.59685251199190       0.347301203213896     
  0.595749806454382       0.724609227202865        2.53689945017886     
  0.317143230300606        6.19563610325707        4.07874184452153     
   6.26869789675227       7.100229298824426E-002   3.95086272309065     
   4.12682228668748        7.81963982638338        2.34372617481183     
   4.01079756099240        6.40875731234711        4.83621367551286     
   2.36065909146658       0.526597555664650        4.71085135542726     
  0.438168335986384        4.02231987323628        2.18596671373641     
  0.263309744059539        2.42516735435082        4.90246069884584     
   6.25541073160295        4.51490877646462        4.65324882874920     
   4.46719339396509        4.96375708023595        2.41558929077616     
   4.38651079845309        2.37495110786253        3.75036175872557     
   2.40155549150826        4.03965207986939        4.25575915379347     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.535897569134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.129678437359546        1.05748575871428      -0.742842231807908     
   2.91364012994215        1.36664956271962       -1.44744870176236     
  -1.18630212054884      -0.396747679945152       0.331618460796453     
  -1.08142851068281      -0.987670806685609        1.05791487162337     
  0.184435761736239        1.31318310435316       -1.52901595941593     
  -1.17503307599799       -1.10128095399667       0.708310516653181     
  0.372003714208777       0.506839109874500      -0.177353793601570     
 -0.130823022053285       0.150680667347491      -5.998948748385941E-002
   1.36102755911229      -0.542332030160803      -0.111896064578941     
   1.02016051843476       -1.39647968707986       0.467783074754919     
  -1.72956201746148      -0.544167466056711        3.04785879576253     
  -2.16165212580081       0.383192564198350       -1.20447405528741     
 -0.805750825319749       -1.29469952201455        2.93582672204018     
  0.959646127524223       -1.73776023518782        1.01383754163930     
   1.03446948955791       0.853541629854816       0.658770538062944     
  -2.72569446479776       0.616034601932081        1.52757970148942     
  0.360544131651468       0.684305354057028        1.13888947721356     
 -0.340408262661447        1.49071432135651      -0.320615628508483     
  0.999744854519320      -0.480062944115312       0.334292084778509     
  0.366514174236998      -0.892365885643915        2.04307615175059     
  -1.36189498517451        1.10227013841396        1.33412494702792     
  0.121777739177223       -1.55123341580968       0.254545583052184     
 -0.995423651642150      -0.800605797391763       -1.44127831391037     
  -1.52805635915559       0.263140800834969       5.029497546900377E-002
   2.07215243954040      -0.888567895136828       2.113818862905494E-002
   1.10092245960943      -0.396499654025925      -0.410977566132213     
 -3.263638828183669E-002   1.38212630146953      -0.428714818722371     
   1.03463035259388       0.350721097094210       0.360862906510373     
  0.193555009544967       0.550199734964531       -2.97983588939380     
   1.26740873250769       0.630242159542995      -0.954610111948108     
 -0.554666912170469       0.569625790324497      -0.949127632825927     
  0.570105705661497        1.47990875640431       0.254133931070943     
  0.333122822481024      -0.382839472759975      -0.392879619878517     
 -0.677700840879925       9.130539596291419E-002 -0.957889309753218     
 -0.602906268848392      -0.621660444079427      -0.261937036307041     
 -2.781281669586697E-002  0.264317574873863      -0.797689724720883     
 -0.352925354976336       -1.77391333796653      -0.789067585578229     
  0.599769703051236      -0.690050879209031       0.401230310138982     
  0.658672851906245       0.913922558332004       -1.12143319097964     
  7.787280161433893E-002  0.457654224145481      -0.848819604820492     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.46877920529391        8.48180199167430       0.388959084978179     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7283479174098        8.94626421680471       -12.7596943831504     
**************************************************
     Configuration num.   1164
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.267083055544720E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84704572934855      -0.159498777126432      -2.428575146617764E-002
  5.156761536375437E-002   8.02113470829215       8.273271357095488E-002
 -3.847395196491622E-002 -4.398303137232996E-002   8.18527581581701     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14684963227899        6.17573228766055        6.20414984092435     
   1.98091810628754        6.24022730306175        6.53774189111095     
   6.44317722374647        2.50354529312257        6.40960070948258     
   6.51163369682123        6.60344874483194        2.03752884641244     
   2.47087977691819        2.27868636462877        6.42373277339227     
   2.49575193861405        6.37151675223914        2.36572071837317     
   6.21730278294250        2.19705957035453        2.23308583770575     
   2.33233550144351        2.44134757086838        2.34010918712297     
  0.343146963862309       0.504293732387324       7.569379639710856E-002
   4.25705294996924       0.457846300383867       4.901605381038576E-002
  0.571548014112429        4.40972816805017       0.218386257698055     
   4.49432531643187        4.38439447473588       0.422921388478614     
  0.358742531781778       0.426714989845412        4.25986367653889     
   4.21858375036516       0.436613767318835        4.17018775735090     
  0.318567338900964        4.31589937108162        4.19697465546966     
   4.40357314756083        4.33731677364572        4.28767723403402     
  0.104861327874133        7.91410109919765        6.14670495616727     
  0.525223022502012        6.44930945050544       0.727929319416289     
   6.27982441452452       0.767190723751950       0.320416795891486     
   4.59601718128790        1.10799032572861        5.83666919857351     
   4.92833788467520        6.34367358492304        8.04107545058042     
   2.34074247352141       0.388398946532459        7.90400942006455     
  0.439401704457919        4.74269652329229        6.61312706192950     
  0.841007536002847        2.31489103898135        8.13736103349705     
   6.28007123642738        4.13817548488610       0.129278478501136     
   4.13681314263393        4.07575140992464        6.26503648207477     
   4.15569507430276        2.19689568631381       0.755024079777221     
   2.48016931635350        4.57501378973839       0.382458683507014     
  0.614549724189615       0.785028246933978        2.49587396899098     
  0.258694518528161        6.19360578412613        4.06442770192180     
   6.23641445525232       5.357125823756042E-002   3.99153810556802     
   4.14091763883632        7.83114935748716        2.32450876244303     
   3.98928253907364        6.46098681812692        4.87357376466607     
   2.39709845306728       0.526363357881644        4.67356907122894     
  0.477197527778577        4.02988183602290        2.19345539412524     
  0.255901147005865        2.42000849060246        4.95368173356696     
   6.28843650919722        4.46310733101953        4.71012219796105     
   4.46205068255403        4.89263329386052        2.43070924033369     
   4.36691116147065        2.32662522422267        3.71755943703484     
   2.44538617403444        4.03186949450296        4.24145162436245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.649836132296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.192395227767140        1.19775214079742      -0.900485662193119     
   2.94183656152698        1.79619232773560       -1.25181076953717     
  -1.24227608287264      -0.443239418138258       0.265196805297966     
  -1.27577316038811      -0.947458221254394        1.01324514567855     
  0.204062930547020        1.18566036149851       -1.37573009334460     
 -0.731120663319157       -1.12640062099975       0.703113888986059     
  0.301021964958362       0.445459997215163      -0.319727023068019     
 -6.773732394122581E-003  0.254729513739519      -0.239896010687183     
   1.08887827176248      -0.743819525943965      -0.252774349687458     
   1.57877100087420       -1.40286929120629       0.410568920888394     
  -1.42859891886953      -0.906955239327685        2.83144826411162     
  -2.11300160363620       0.416541443520235       -1.20815593029073     
 -0.154829273802879      -0.828213030993969        2.25398523816290     
   1.09278067891506       -1.63644552188858        1.03091054917429     
  0.867060167355698       0.157375197901523       0.870157124252566     
  -1.92223013488905       0.131678640455840        1.37382093524422     
  0.458003294427115       2.400713291451168E-002   1.64165788133892     
 -6.717806275637608E-002  0.560850431273028      -0.488621424227598     
 -0.718381768006026      -0.423754314394342       0.435076663451080     
  0.269944807185459      -0.567222730164847        2.17171453593046     
  -1.58925182235751        1.30234789333352        1.44806516926676     
  0.894077575889313       -1.85281684007705       1.301797850055881E-002
 -0.849896519697968      -0.858370477648755      -0.742922666519796     
  -1.11345713887892        1.83920892512640      -0.135150467464850     
   1.82441704654646      -0.817816146180433       0.398045229222935     
  0.525958942467880      -0.360634990003403       0.419676320799404     
  3.664124879994270E-002   1.49897177471645      -0.272396708130090     
   1.47493959194759       0.618327716778541       0.242648474550007     
 -0.341127993058039       6.545358228290443E-003  -1.93245424529061     
   1.53849475822839       0.919579907383382      -0.914914115573404     
 -0.624652960674975       0.532104851502128       -1.40844939697358     
  0.327994985855248        1.02987139212386       0.396548892645501     
  0.366742156480634       7.718640642864991E-003 -0.455995158142117     
  -1.25247241404629       0.219543904513220      -0.942181057558827     
 -0.766032358778530      -0.507909031240555      -0.688741151050499     
  0.328514505068782       0.499034809013680       -1.25956042452431     
 -0.500266317307642       -1.72359444229865      -0.933441849798694     
  0.713574709048933      -0.215280026045317      -0.522338745115396     
  0.730328970009502       8.313235271437740E-002  -1.11015395104423     
 -0.681037466718218       0.633527517550045      -0.538784369272029     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.4138281311678        5.81621603635310       -3.82176556020991     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5084016976121        8.31009779558755       -14.7773382865955     
**************************************************
     Configuration num.   1165
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.267083055544720E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83903207359311      -0.174156812057830      -3.495198265812018E-002
  5.152218174266612E-002   8.01725996784277       8.709156555992315E-002
 -3.851852146319202E-002 -4.403398277037740E-002   8.19475791000628     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14505062628651        6.15774196492426        6.20495188197774     
   1.99326094594499        6.22832671830479        6.52504182393161     
   6.42685442423032        2.47837289667367        6.43045028621540     
   6.49534277181782        6.59428156091621        2.01644287546517     
   2.45748796477363        2.28281552767492        6.42160364109987     
   2.47572108389050        6.36104175724792        2.37950275054183     
   6.20471510940166        2.18432767860855        2.23087530946218     
   2.33473861985922        2.42024744890292        2.33801572176898     
  0.337564265391751       0.503740846064244       8.617113431446666E-002
   4.23228358384506       0.444809578062288       7.259988698910771E-002
  0.562598558368839        4.41597716370154       0.256568600562138     
   4.46446152984902        4.37391363805689       0.413682236147068     
  0.310097916684362       0.427937209117018        4.25458719633494     
   4.21268940407330       0.410483011680484        4.18026505706714     
  0.323716199253223        4.33847939859348        4.19722360961503     
   4.38734208800572        4.33089823719448        4.30923641199826     
  0.111097198103365        7.97945840230699        6.12470098701468     
  0.518632507671762        6.39855269709946       0.760165240492819     
   6.29868433151106       0.757715070201841       0.325779849229801     
   4.60229545421164        1.04165042955833        5.85403211759280     
   4.94485429044735        6.34180641306205        8.07242129731164     
   2.34743365871181       0.394263674610795        7.92857425447486     
  0.431623720436246        4.73106985930767        6.63199319239082     
  0.818287901608732        2.36315727637376        8.16175063769677     
   6.26167700446925        4.10574443918647       0.109808057674659     
   4.20056169991356        4.06194938345487        6.25725052358146     
   4.13281094573509        2.19833212172205       0.691541638784749     
   2.52238420375788        4.56086527787832       0.424299464985655     
  0.624573330249160       0.848675892178539        2.42970928364981     
  0.220772768267712        6.20634489662730        4.03412114603009     
   6.19668998667235       4.086090799924617E-002   4.01354985637740     
   4.15725150121927        7.85529900438363        2.31116666649323     
   3.97420570659537        6.51548372136687        4.90158763566641     
   2.40825004431123       0.533454871497351        4.61861517794676     
  0.505332993692099        4.03407961233104        2.19282450010894     
  0.256079629125920        2.41986136322408        4.98361482632690     
   6.31203820899354        4.38763579782763        4.75616654898023     
   4.46296109142787        4.81491991758210        2.43567011558195     
   4.35438099216987        2.27611857129288        3.66660199154829     
   2.47757431436241        4.03885725384657        4.21888525706986     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.067932704318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.272190066753160        1.11832699732752      -0.846422685815844     
   2.57691476222227        1.71198220200434      -0.995308951950111     
  -1.09244917022766      -0.420952558316171       0.235855212621635     
  -1.50281427739616      -0.916656722979269       0.993546957841631     
  0.192330821359826       0.865875384641831       -1.18640437288548     
 -0.284748084697605       -1.04250580387063       0.603776485331396     
  0.291156397704609       0.544618618435023      -0.450758394032498     
  0.167695778449212       0.395853471237539      -0.401136190419070     
   1.34129281559460      -0.493469451756836      -0.277348744614219     
   2.03485376356752       -1.26432684955245       0.284631113588147     
  -1.04835823278580       -1.09054266715173        2.18042893080185     
  -1.32841066402313       0.287533975983237       -1.12065129641007     
  0.479064045488246      -0.216062696963174        1.03285029216636     
   1.13663180127865       -1.34963339613315       0.909913626682222     
  0.633333809170138      -0.416497003333704       0.931881812366924     
  -1.16681966254306      -5.840125032656904E-002  0.949678858371662     
  0.420452201951522      -0.544826798677991        2.10400389840408     
  0.155898511302312       0.475065035103327      -0.682400549187013     
  -1.44106702103967      -0.441961806531140       0.455440037003491     
  3.111291200397729E-003 -0.203628470858009        2.02145975595191     
  -1.58986072667529        1.16978245763836        1.24539475690711     
  0.536349881247699       -1.88659325093101      -0.217658050650942     
 -0.377243374993240      -0.439563571022832      -0.501571856980080     
 -0.783888899092917        1.86120154610356      -0.357513177220648     
   1.35214954291256      -0.611897646521655       0.651191608576539     
 -1.858385160799869E-002 -0.352772327273934       0.555385618259571     
  0.110898072054048        1.44165000207459      -0.204746296917681     
   1.01610662739932       0.863258288439902      -4.222094591265035E-003
 -0.939525927119496      -0.715537465535422      -0.623584609642013     
   1.58267871476370        1.00720755485995      -0.770262922487145     
 -0.444919339522933       0.398943509036451       -1.60540736986735     
  1.555700839750873E-002  0.471075922988714       0.421839354394962     
  0.383369302071090      -0.412749287581725      -0.503979171536337     
  -1.57890684807162       0.328427937056953      -0.733447494523248     
 -0.865903942594800      -0.410912990693023      -0.346998602660451     
  0.575398414694318       0.631599966053075       -1.51943986290704     
 -0.688750349927938       -1.28395127865234       -1.02939464805632     
  0.757909524082162       0.171874572380324      -0.503952794895846     
  0.782624275331822       7.770451732025331E-002 -0.511718115253802     
  -1.11869983735148       0.749441541228104      -0.174769629550534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.9107875625026      -0.812372051509071       -10.2440233635276     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0760865549441        7.72467555064701       -11.6247926759721     
**************************************************
     Configuration num.   1166
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.267083055544720E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81507950443429      -0.226013399732978      -8.588707026172153E-002
  5.150928994134474E-002   8.02122135360528       9.535421299797719E-002
 -3.871673309962985E-002 -4.426057630128980E-002   8.23692713960989     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15150942026521        6.13357600697474        6.19420851209114     
   2.09218999434867        6.23580216331098        6.44923958163343     
   6.32966251209358        2.36311884811736        6.52998802571658     
   6.39439183496130        6.55615188099609        1.92936210214190     
   2.39340955194134        2.31512193189793        6.38873369099409     
   2.39616004991119        6.31030113076112        2.44388692163993     
   6.16139208762808        2.16719414031624        2.21414258828478     
   2.35361745669524        2.34317056597108        2.31119645334865     
  0.401679710244694       0.531515040704963       0.113712974713243     
   4.23484681679801       0.346727908733713       0.182511134384684     
  0.486306756437354        4.42272652339462       0.472619155918061     
   4.35183767528528        4.32353552652256       0.321221970020594     
  0.143960214930549       0.455844383980280        4.24310807883618     
   4.22978224617104       0.280419815314862        4.25663036525989     
  0.383439041130578        4.41276015252902        4.24376824723143     
   4.31940627211179        4.29737178043781        4.40951337081667     
  0.111851358515009       0.134079907338268        6.29138257084016     
  0.510685002411054        6.34472718366898       0.782385961328954     
   6.27715012559925       0.570572567662674       0.394911308965625     
   4.57108246888156       0.786475741098629        6.21304959773235     
   4.83003208631301        6.45800196547016       4.395528911737142E-002
   2.23306794060383       0.149240585457505        8.00721718499959     
  0.429486785208947        4.69348336038171        6.65835039370090     
  0.619714347284954        2.63373563729788        8.17463476147856     
   6.33366063578514        3.95703450066871       0.146764026031417     
   4.38382340524440        3.98432250782516        6.32119401881024     
   4.06093731591496        2.42230383940374       0.372795642601354     
   2.57808158895593        4.69340261763032       0.600183516582766     
  0.434279841035663       0.938432893251680        2.15182135979258     
  0.330163818606931        6.39316662393304        3.82540607691608     
   6.05959335899943       2.674044337274772E-002   3.89534615966879     
   4.15253534347389      -5.090065404718831E-002   2.21432453204150     
   3.92741592796151        6.61561366946855        4.92324174901364     
   2.16474780493732       0.597142050110569        4.26585411326026     
  0.488271561041718        4.00953195929397        2.22812997793436     
  0.382042846345766        2.52457204777921        4.78535586903448     
   6.25873181498910        4.00787026925362        4.71833424358567     
   4.61592811961973        4.58595049074539        2.43683666288385     
   4.39371463112576        2.01836899389088        3.47555559743284     
   2.36906621576829        4.23356049208032        4.13045756584478     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.607371264530     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.261815254092051       0.322910163172414       0.383398198534856     
  0.380535815738295        1.24153904228160       0.807213135185022     
  0.416882810879719      -4.557565414194775E-002 -0.382597692991364     
 -0.974917892477474      -0.888214006885136       0.976018756260625     
 -0.271406807887828      -0.516531933649751      -0.236980856457788     
  0.255755299279676      -3.816013546829181E-004 -0.152595726212373     
   1.06148844042390        1.11594148102930      -0.771613915371004     
 -0.310921418667073       0.133568721524569      -2.722154729112001E-002
 -0.230376336135122       5.930896539314263E-002  0.191471790916111     
  0.454025408638412       0.346865104780229      -0.988517870045796     
  1.127103545898800E-002  0.899238078015094       -2.03101045963731     
   1.80198846752435       0.833072080350009       4.212269302229807E-002
   2.00492912682497       0.402040929551959       0.187893425190862     
  -1.00641509694525        1.69876290054753      -0.625472104025405     
 -0.853027162773948      -0.615537518959292       0.672939637203668     
  0.686223632169965      -0.361097086899772       -1.68772300458634     
 -0.378381820711614      -0.783691368372187       0.681331977287921     
 -0.352400295608487       0.113860362711824      -0.258678631970816     
 -2.766353246514702E-002  0.149730659371471      -0.386064710491128     
 -0.691508468714092       0.226684850770247      -0.773752917332609     
 -0.375777584945634      -0.902669249751321       -1.01946979884064     
  0.685894484649760       7.960727134005836E-002 -0.312279380998331     
  0.455771147694897        1.07743848103101      -0.183833695705080     
  0.929037016416114       -1.61028718034791      -0.755396003331904     
 -0.362139361447348       0.553560605600090       0.472398927782887     
  -1.58475037436870       0.296755394279655       8.073328106768925E-002
 -0.367401629586049       -1.68977326828473       0.308550689294387     
  -1.79364443375285       0.325230089883878      -0.557419549267833     
 -5.621944268585231E-002 -0.859376734661550       0.226896574807578     
  0.338898996810795      -0.423029030766164       0.868752893689890     
   1.25127314547089      -0.390036518883948       0.227345110777509     
 -0.962382037488570      -0.979851045470328       0.397494109421833     
  0.347258823043411       -2.71816006763926       0.252421596814670     
  0.876604349989238      -8.495663089805941E-002  0.529252437166904     
 -0.524598661214117      -0.414221420117734       0.917055545919190     
 -0.293132526573512      -0.392177750556320      -2.313406901134647E-002
 -0.381489867470513        1.39064113009416      -0.660064063254308     
  7.145247232566830E-002  0.598397639650044       0.785981356168364     
 -0.950046495310724        1.43240250490702        2.19635267780821     
  0.974468741028049       0.395239322588211       0.658026580086570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.23451771100083       -17.0665149104196       -38.2844848017063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2856063429697       0.243009782925380        3.27812269101322     
**************************************************
     Configuration num.   1167
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.267083055544720E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81290893131305      -0.234231311168720      -9.848279083299365E-002
  5.151469886429730E-002   8.02425628400905       9.840819352259930E-002
 -3.874287004110161E-002 -4.429045578749212E-002   8.24248773486961     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15298347250414        6.13489504018468        6.18994100593584     
   2.11765632897043        6.24761747431072        6.43143259176579     
   6.30871476943835        2.34082498544160        6.54750542944869     
   6.36943259921376        6.54596763352612        1.91500822541704     
   2.37605265289885        2.32497685829020        6.37663021582812     
   2.38068183634530        6.30039505943958        2.45756275634219     
   6.15743417395026        2.17307352376964        2.20710501542231     
   2.35795147014519        2.33112747779067        2.30333931136313     
  0.425537988347188       0.539666322679396       0.121551206792147     
   4.25049344355553       0.322700778360801       0.197372423461591     
  0.464232948913855        4.43289269229448       0.505512138215240     
   4.35028989364595        4.31942878639704       0.300457771143693     
  0.126936594549546       0.466738824572566        4.23626093651528     
   4.22751069168815       0.268163604427926        4.26930286104501     
  0.394025675071635        4.41901507822136        4.26525388948396     
   4.31956924898928        4.28702127589883        4.41415707206010     
  0.115733748703197       0.131754121015481        6.38635077352074     
  0.500739540108689        6.35693645395077       0.771061197103447     
   6.25608536079810       0.519337784463079       0.405003707346117     
   4.54069286780331       0.741391587371974        6.29406166178235     
   4.76468416608508        6.44813871247224       6.182493986868169E-002
   2.20899051945247       7.375585966875661E-002   8.01362341430171     
  0.451768606272626        4.72060350972128        6.65124553048369     
  0.601053291008676        2.64570516767466        8.14355899113684     
   6.34872726435039        3.94894417943641       0.173550957860782     
   4.37143197760170        3.97296347115588        6.34964068182442     
   4.03891363783739        2.46173151725341       0.313776930657613     
   2.51119284894383        4.75185033612314       0.621821702483955     
  0.359053155770022       0.910258928847306        2.11782201182996     
  0.390527689995028        6.42767181464235        3.79638788936174     
   6.06806217176023       2.782673897278558E-002   3.84886561715981     
   4.13441199442550      -5.289793947260896E-002   2.22725131503416     
   3.91705997619442        6.53835740513333        4.93434104372190     
   2.10225413027026       0.613160404727918        4.19046684196150     
  0.458882802645674        3.98940781536651        2.27841873091617     
  0.399839184917772        2.55696826040462        4.70758926571250     
   6.23765849772355        3.96468939857866        4.66136975562145     
   4.67150567831280        4.56852713812749        2.45097452941251     
   4.38413624789655        1.98766941000168        3.48748229264269     
   2.33327065025258        4.30371793576960        4.13576740922993     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.261433847190     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.313441468411010       0.293072634772100       0.556966099042208     
  0.242320305777482        1.14678447309812        1.16770596433119     
  0.243585638949371       1.494651818708460E-002 -0.451010704272505     
 -0.723185112790899      -0.871661883138274        1.07304254972970     
 -0.141080849967679      -0.540746555543593      -7.747422353977745E-002
  0.453986550770781       0.294119341612213      -0.354918344714541     
   1.00278101755818        1.05666184749027      -0.587228637759640     
 -0.553551033661178       5.078817868354635E-002  0.109189638444464     
 -0.859877958336800      -0.230302882664154       0.334431686396273     
 -0.191419259359620       0.442848861117287       -1.16202193445243     
  0.452963274887009       0.984134398236414       -1.98463201699099     
  0.780093482616307        1.48781611537167       0.303480290042659     
   2.13492001866669       0.245785595198995       4.605056774870960E-002
  -1.27746561601704       0.906458401983441      -0.497754276772511     
  -1.21751803408409      -0.208389028391197       0.569762487419197     
  0.600543572250747      -0.114813941555302       -1.68534363138639     
 -0.541861248744623      -0.510961370893931      -0.128813577118677     
 -0.765766918209473      -0.222952115218883      -3.598847766765146E-002
  0.355009530819101       0.467907058858500      -0.613715063854417     
 -0.467000395567978       0.381860079113367      -0.958013649070162     
 -3.809226708084217E-002  -1.19785271133418       -1.16138225896765     
  0.970763905183595       0.589404195123898      -6.529894302121052E-002
  4.736548176281460E-002  0.824000423329985      -0.210111560783535     
  0.944447913266959       -1.51839141486230      -0.530283254735620     
 -0.400033355214918       0.507394478688643       0.230220560233321     
  -1.35575870472316       0.281923968528928      -0.367705682129963     
 -0.452391594057064       -2.21204434769771       0.619767207179466     
 -0.765529728081134      -0.369006737373697      -0.636113239063901     
  0.613718411669468      -0.434506128372247       0.181889478164705     
 -0.215202876510215      -0.655200662579630        1.23941466502325     
   1.38399758034038      -0.461324962218681       0.586767964745129     
 -0.965562205481659      -0.960206638948436      -7.532486951621098E-002
  0.822855936288929       -1.63077028976351      -0.101412636433416     
  0.990696939152021      -0.171223606613369       0.842079695929564     
 -0.469970961382164      -0.365306019726821      -6.464485795097021E-002
 -0.361876140367321      -0.833203765115503       0.450088696621053     
 -0.135036014657167        1.35459882321592      -0.138677202147073     
 -0.277536270708819       0.438492138224167       0.753673939387576     
  -1.05537240690337        1.72076230548939        2.20824336954515     
   1.53164529277238       2.048321198027614E-002  0.616066281106114     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.66308562049504       -22.6857329089660       -38.5258228183152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3355473506473        1.81174850851021        7.38911574116983     
**************************************************
     Configuration num.   1168
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.316332442148325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81072332896789      -0.240807711088914      -0.109770284906825     
  5.151552592331241E-002   8.02592960517226       0.100553948169851     
 -3.876332848605164E-002 -4.431384367411019E-002   8.24684023847641     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15483398584028        6.13731334951468        6.18611446949429     
   2.14228146891943        6.25956170356857        6.41315373605985     
   6.28774033946703        2.31936179118420        6.56433680555688     
   6.34268839290355        6.53387511865988        1.90209531939570     
   2.35551790080662        2.33454225219182        6.36356707425288     
   2.36452278552909        6.29045136926277        2.47001479946033     
   6.15427093217397        2.18262772297416        2.19961226346014     
   2.36139657606990        2.31953860992893        2.29622679762365     
  0.446005255459386       0.543294528581094       0.132780352722676     
   4.26467540611479       0.299923812068787       0.207388286024298     
  0.443499629100215        4.44756265698597       0.528112565879823     
   4.35008070989199        4.32142978755817       0.281570768591816     
  0.118563763869821       0.477347844552951        4.22925500793959     
   4.21953225743348       0.260874726389376        4.28119098242527     
  0.402500803103126        4.42137494373948        4.28696011431111     
   4.32325953782017        4.27586235047079        4.41146271976536     
  0.111898519442515       0.123634548232734        6.47556729907315     
  0.479695813072755        6.36703485499989       0.756631899017639     
   6.23311546028647       0.474387356140110       0.409602118870446     
   4.49980765888391       0.703778720144373        6.36366611589652     
   4.69522159274449        6.41956652678603       6.899138819466884E-002
   2.20305726929623       1.537568104792821E-002   8.02152859295319     
  0.475227470136295        4.75684090443468        6.63775911685154     
  0.599287508188403        2.62961044236290        8.10298599154138     
   6.35529322981379        3.94760675360871       0.203460915440919     
   4.34264394415959        3.96762467981090        6.37447647693820     
   4.00956737705317        2.47857788983823       0.265148617111090     
   2.44330978834385        4.80627579342338       0.630695285055976     
  0.293129368657114       0.879499321070495        2.08504491978214     
  0.448703706780897        6.44931675486796        3.78104425305645     
   6.09656785890958       2.585058114540057E-002   3.80902289087458     
   4.10245506503255      -6.073277787768517E-002   2.22675445976744     
   3.91661316403565        6.43979144262251        4.94379566132535     
   2.05311565447616       0.626913100491960        4.12570293822444     
  0.420778009815095        3.95959337035764        2.33197544172874     
  0.409198068279562        2.57777911613677        4.63269950652459     
   6.21869528919753        3.94059712847157        4.60315972322150     
   4.72068803362830        4.55960317258613        2.47553345193054     
   4.35874188398388        1.97491903106432        3.52523115156619     
   2.31004583003572        4.37641072968474        4.15227986848655     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.740164306291     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.336989107184732       0.200440995058356       0.645230290604281     
  0.148811114399800        1.04205417703840        1.45456563672955     
  3.369724320835490E-002  0.108888980063721      -0.499919879113209     
 -0.488578713473601      -0.884787122190967        1.20867106850661     
  7.898184719421034E-003 -0.485087864307165       7.951202287476154E-002
  0.700352110782536       0.536632425535557      -0.570389814693285     
  0.816517466260950       0.957158819432979      -0.262593242550669     
 -0.749117602326324       8.246826192692725E-003  0.172002335995818     
  -1.18922571247889      -0.460200437091337       0.409531910789653     
 -0.794854657073879       0.430702796907563       -1.28180715323333     
  0.908243745795639       0.718495551774101       -1.80199229241590     
  2.455424639864235E-002   1.73333147354742       0.453901958837657     
   2.35150537648752       0.105557222917453      -0.187490603279078     
  -1.16722275242263       0.107559185160612      -0.360767379785524     
  -1.48292015084704       0.253185132672802       0.488600234963786     
  0.418948388715632       0.135064063582174       -1.47094430708701     
 -0.669227288041959      -0.311531583641258      -0.968538212567551     
  -1.09622978200150      -0.545501668359888       0.179451008228580     
  0.221654716778035       0.739900498128430      -0.765775306940985     
 -0.201968303777290       0.448898932543330       -1.33760049444036     
  0.325606434589522       -1.30483480384758       -1.17411368526898     
   1.29624710420657       0.893859309404361       0.168492797942327     
 -0.389060955356142       0.457878448354067      -0.181265365613204     
  0.763301521377085      -0.910436014528049      -0.231662798509100     
 -0.408785188455900       0.346385373343931      -4.180146198408163E-002
  -1.02144733509844       0.178858102031577      -0.714726904349414     
 -0.397232664191609       -2.21649244885506       0.918914242074189     
 -7.074067480787809E-002 -0.980860743568716      -0.640898946481616     
   1.12028700213937      -8.271096403975554E-002  0.340029856385008     
 -0.831697589126029      -0.649768345664142        1.54332334605610     
  0.740936180082949      -0.430279009109672       0.843436892832871     
 -0.807134605207161      -0.771230343489735      -0.156965141944270     
   1.34387845524148      -0.431368754459970      -0.470254093422818     
   1.14669449755245      -0.260960430059788        1.09749592073417     
 -0.346842454700426      -0.222319718667389       -1.21218507855341     
 -0.367682472936087       -1.32474530515328       0.886668961200368     
  0.129431183616533        1.17560327627557       0.445512517169999     
 -0.623636977124683       0.281783870752925       0.452235078552701     
 -0.863590777143323        1.83219603514761        1.98861761111500     
   1.82630445370868      -0.408092295200391       0.543698594869864     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.58867495877930       -26.4590228934628       -36.0446398661464     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8867329006281        2.07701945723074        9.77233560622564     
**************************************************
     Configuration num.   1169
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.316332442148325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28924674823164       0.276546517313530       0.302107039373212     
  5.017366755285059E-002   7.89820331115786       0.210843241432420     
 -3.746858266575716E-002 -4.283370339417671E-002   7.97138499904956     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.52241146182987        6.18923945379604        6.59094152488070     
   2.74582440124594        6.14181397413760        6.55196630361502     
   6.22726638165996        2.38752787163406        6.30532331264104     
   6.46318709033106        6.64972911547352        2.72413077213068     
   2.11670623775918        2.29491251879851        6.37277152398735     
   1.84471703903095        6.52169251244734        2.18256702308053     
   6.31354115744533        2.28866806560178        2.52579261532819     
   2.07699768663665        2.53507476213230        2.27737830938473     
  3.020457786883944E-002  0.499058968279465       9.231259398943029E-002
   4.31125266229364       0.533443558407040       0.335652211271665     
  9.996489515084374E-002   4.22647936358448       0.220520486904065     
   4.55545178364909        4.30475468507270       0.621103240688228     
  0.211953459381254       0.321368505072969        4.32567533679256     
   4.24158276903969       0.377829163378974        4.35811365451107     
  0.394678180505196        4.33721934960763        4.40134723500314     
   4.23389278869818        4.43127500775713        4.46492416921662     
   7.89171072247547       0.499565472341169        6.41468178207452     
   8.11900026106253        6.32315733466784       0.903690660008804     
   6.42687643794188        1.01490449766656       0.858537760340241     
   4.45999696849732       0.839858002997405        6.37001960423243     
   4.69860450785450        6.41765983087177        7.92291451263698     
   1.97894315309647       0.306902485285787        7.74541316988977     
  0.904715479932368        4.59195105636975        6.33895356776244     
  0.473304254197236        2.46365966414038       0.137035372128963     
   6.25658133302862        4.01720491539038        7.95834027023852     
   3.85186544050728        4.12474702668554        6.34238047205216     
   3.90040441521524        2.34764854386694       0.784427337188807     
   2.64883999614836        4.82988213117501       0.949790508458214     
  0.453043600959322       0.684546154498215        2.39825932695814     
   8.12927727536372        6.58191917899413        4.21347019485279     
   6.39624016917850       0.929440621467488        4.14527724249157     
   4.14808784093896        7.84899475902770        2.37973659152426     
   4.79357582669458        6.44329280831428        4.88011379861297     
   2.28152473740253        7.68918692845756        4.90694642524280     
   8.21582905818126        4.10138143631502        2.77157737217558     
  0.274046395698086        2.24427839665735        4.95708229175795     
   6.24750843247624        4.33009390722744        4.99171440422336     
   4.81737241030548        4.72665105903870        2.58308200175927     
   3.72409657634037        2.38652931910773        3.96583483321081     
   2.37729927020173        4.62293906006657        3.79806830117289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.347089500974     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.120344130825780       0.541300230727057      -0.665847752092810     
 -0.862637199158360        1.03706144546029       6.984032806923074E-002
  0.231772888468982      -0.332356336588260      -0.266945126730014     
  -1.95113705199157       -1.44403264753998      -0.386521261883781     
   1.49513907520189      -0.384852270140771      -0.440807377543739     
   1.55933664946417      -0.381222295934132        1.54813327638319     
 -0.226915883307293        4.50979924492239       0.634428947535822     
  0.394134986873215       0.597121635416650       0.372318262931696     
  0.835923390647764      -0.632616309756665      -0.246121643066783     
 -2.409524853428569E-002  -1.13290046658422      -0.186522802131213     
 -4.993824852536791E-002  0.608565720812992       0.948297078502074     
  -2.50536700661326        1.42163186034872       0.338527192285868     
 -1.317539608911190E-002  0.180810704033347      -0.120260529871586     
  -1.00606295889830       0.771189967747238      -0.427710109730889     
 -0.800301884407951      -0.661326221921996      -0.747884338960426     
   1.04028688860556      -0.284701028993212       -1.84833568349476     
 -0.587303696311492       -1.39766288226778       0.956873238208807     
 -0.200108385983058       0.942529063520570       0.182657718736089     
  0.696131905935455       -1.92326230139474       -1.85388527550426     
 -0.240791584015207       0.276255305747026       0.356142128705009     
  0.217367936226125       0.279986286730176       0.950255205552798     
 -0.650585104802696       -1.01718874972565       0.981565501321734     
  -1.29243585336430      -0.201571546004740       0.281756435645762     
  0.363285032193011      -0.140165933252267      -0.139238595878112     
   1.19590459916249       0.632999837326498       0.836364158482560     
  0.193729397315568      -0.856977990873803      -0.155971591778903     
  0.474298809916003       0.465459222541852      -0.420306668684962     
 -9.178656065477048E-002 -0.916854389057149       -1.12625948312134     
  8.566266724516420E-003 -0.177824361481783      -0.628269479565959     
  0.753947578720554      -0.363885783568482        1.06841397701669     
 -0.649676229116406       -1.55615505705478        1.01344574500939     
 -0.144862787118806       0.139133091018596       0.343936541728410     
 -0.232114349717528       0.117791034861950       1.480935647055502E-003
 -0.498863975664063        1.22397160073589      -0.977482513279844     
  0.220331921363104       0.301374437313736      -0.550857040416096     
  0.584027424307780       0.979513777939462       -1.40330823861346     
  0.164188194010014      -0.260979505487891      -5.274788871679637E-002
   1.28337743496800      -0.259720508433444       0.160007071185946     
  0.999815653422239      -0.964733039866955       0.831794364224884     
 -0.555198182918138       0.268339459038769       0.745300253896292     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.7657225277334        23.3519501696339        9.02850224527293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.2191623198530       -6.11262388448973       -12.9891805609326     
**************************************************
     Configuration num.   1170
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.316332442148325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28777142512279       0.261719676442362       0.320987594584446     
  5.024471668757368E-002   7.90568891757749       0.206006933464316     
 -3.743703199518233E-002 -4.279763498782152E-002   7.96467264100878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48777785957925        6.18763205679900        6.59437797235324     
   2.72975810987223        6.12940085542483        6.54674402934435     
   6.21305614044149        2.38280469716894        6.29271536293563     
   6.46293060597238        6.65135780566627        2.73009058511107     
   2.13843427486991        2.28346054630866        6.38162774557964     
   1.84045101165263        6.54332392970452        2.19027820289829     
   6.29604869728024        2.27128246729114        2.52578890165327     
   2.08084397334084        2.53368844624188        2.28498353368465     
  5.787893693328765E-002  0.473854688162424       0.103550838867611     
   4.29989266565241       0.537790234792862       0.336397047703443     
  9.905557247872511E-002   4.23835836917275       0.228465547649454     
   4.54605798745570        4.33727760525683       0.640598690286076     
  0.242760813566507       0.308749663165558        4.33961715946685     
   4.22620283156748       0.359275543156274        4.35516718346471     
  0.396332124304426        4.32699745422185        4.40662296776363     
   4.23148729707521        4.41842316536058        4.43915600685025     
   7.89712596044610       0.487375219149804        6.41743295603523     
   8.06054576640476        6.29395159689566       0.952122262105784     
   6.38960653280401       0.942613643825619       0.898761373749593     
   4.43575400466691       0.843517213952616        6.38871577275853     
   4.66765642511266        6.34535493943678        7.94332277886672     
   1.93781094292433       0.331555232954617        7.80357786016030     
  0.890059174065762        4.59309705238692        6.33747326785698     
  0.448948220529000        2.48122674935588       0.132824580544083     
   6.31375853736788        3.99042121222999        7.99071323937764     
   3.86075611029938        4.06589871860745        6.38272629446386     
   3.89001675507801        2.33277578037417       0.783451244638710     
   2.67114575573726        4.77238800098077       0.977313502328541     
  0.386237598344884       0.665734197596558        2.41980126571381     
   8.09085905814987        6.59814484360012        4.21723801802038     
   6.37265280201242       0.892175564545700        4.11584539656840     
   4.15974485709934        7.78592211957923        2.36027770591217     
   4.81137255763652        6.46306011287789        4.87180072386096     
   2.25122188228476        7.71639318583794        4.86356086499986     
   8.19570087371006        4.08262487484309        2.75470830897091     
  0.279408027851029        2.23632442523394        4.95534909803694     
   6.25872621795767        4.25619691264284        4.99440591721218     
   4.79117044591126        4.73613624638974        2.60388687673907     
   3.73241546124436        2.39104461525078        3.96386996253340     
   2.37802605675590        4.61554336200541        3.78672172868907     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.391009548344     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.163060976299054       0.285165499916471      -0.587854932640723     
 -0.599634019298153       0.665102165023083      -8.837164312049049E-002
  0.385354525843662      -0.335183462950995       0.102580084455421     
  -2.11821418947755       -1.29283657447389      -0.487210567160461     
   1.14541691375890      -8.900999825704577E-002 -0.392248830878678     
   1.59501051909807      -0.738304006363761        1.49804221416696     
 -5.046111006247848E-002   4.60249182987364       0.469984291549569     
  8.507016933613910E-002  0.604620133435701       0.250564951419938     
 -0.327361541937366      -9.638257462191101E-002 -0.181095394484028     
  0.160784314414660       -1.46992090621742       0.207503812705557     
 -0.289089492533645       0.293462678265874        1.02282663908361     
  -1.68558256252701       0.801060338045376       6.840241005674452E-002
 -0.647050264059626       0.389307347465828      -0.420520217214234     
 -0.730323133928883        1.08021998449353      -0.552686602183594     
 -0.953392894301042      -0.581943709291434      -0.974607956916771     
   1.00962684561274      -0.381751105735006       -1.24552486231272     
 -0.582921475798832       -1.56171782595532        1.34080572732688     
  0.303272244146495        1.33262239334437      -0.128160461306367     
   1.21524379488694       -1.90899334346012       -2.05530073243185     
 -0.381820681504567      -2.204979363873460E-002  0.178002772422615     
  0.113527537464823       0.652912883812492       0.534342888652878     
 -0.194076086418705       -1.41387444979944       0.702412029107075     
 -0.980155852014225       2.255677187879771E-003  0.279713370869403     
  0.598605297792583      -0.769049127110149      -0.188922070553313     
  0.202139387434209       0.825841157204535       0.745820691833377     
  6.922130963230740E-002 -0.192502192626917      -0.644094349355382     
  0.457133541047035       0.540236975675125      -0.262151057595046     
 -0.597771760800136      -0.332694612482124       -1.07686572898868     
  0.567075347250239      -4.917335472284923E-002 -0.947959318148684     
   1.23345039285641      -0.679290624145971        1.43894171187969     
 -0.761026706470739       -1.46832783509897        1.43303417338297     
 -0.530890291712562       0.443960709530892       0.352841015588316     
 -0.438874869681179      -0.341107100443090       0.270838301348738     
 -0.134194710786360       0.819074333398714      -0.593485764471352     
  0.445523684810926       0.323813462381302      -0.262684536111371     
  0.747933471013722       0.874182745098576       -1.41785017592208     
 -1.517039926363506E-002  0.306059844341049      -0.179999325176498     
   1.32409597767598      -0.348564973009135       0.127632762777237     
  0.923903456718323       -1.17567840595799       0.787199747421978     
 -0.706742940557856       0.416298297941667       0.859955842077290     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5386916323439        21.2906567267916        7.91242810456956     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.5769611497707       -8.00287003342044       -13.5598036737838     
**************************************************
     Configuration num.   1171
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.316332442148325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28482433988044       0.142660759727938       0.431338927642445     
  5.091897791449056E-002   7.97829676713199       0.162288126443627     
 -3.727961703920472E-002 -4.261767980764702E-002   7.93118284422244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29443076479697        6.18218799309470        6.58364191678709     
   2.58259657744020        6.07626439188115        6.51683425881109     
   6.13955976432156        2.30887361422915        6.24350806656597     
   6.38090403999789        6.63290048474785        2.74717183445599     
   2.30248140921472        2.21222029919281        6.44880580351413     
   1.87744334287545        6.65133342699581        2.29395502659069     
   6.22672407183531        2.27055904218894        2.52417831069788     
   2.08958675428305        2.54816549325426        2.32063012611365     
  5.911696967688963E-002  0.301875207590040       0.170018012430565     
   4.26671454429776       0.385130000537576       0.427997190710598     
  4.610130103271737E-002   4.29142929162382       0.376588608905596     
   4.39724667290658        4.49312729476288       0.742207582903530     
  0.279466463425927       0.278171726261387        4.38113700268688     
   4.07648164918057       0.300803842854598        4.25568388167963     
  0.295290883774252        4.26956073248715        4.36385524863070     
   4.27676585997955        4.29540313072301        4.29015950650778     
   7.88235196569216        8.02802161643668        6.77367040862114     
   8.10835619132170        6.44040393027070        1.07592506258389     
   6.40810243374940       0.313091171687639       0.752023247883320     
   4.13610777711327       0.750384526667378        6.47591072363245     
   4.39131195384485        6.31632466375341        8.01837001974971     
   2.09097062762261       3.969744744128358E-002  0.311244185513664     
  0.566447124188124        4.71543874709589        6.43246278057671     
  0.499925384884940        2.27878300005913        7.95690646432469     
   6.25257724537753        4.05713250969481        8.32022516631625     
   3.96108497761081        3.87354517440413        6.26311132915781     
   4.02479275869308        2.39279975865559       0.838644161258588     
   2.37663926210613        4.48789592384002       0.856595665176164     
  0.206988486044656       0.572537286018273        2.29135662750420     
   8.27000883325315        6.41289596158723        4.65027826589303     
   5.90742545634358       0.547855559497593        4.21818501967302     
   4.03633098222139        7.69482905959641        2.37367837812796     
   4.59303373905593        6.37130111330891        5.02890831696068     
   2.36358258101197        7.98289813169405        4.53496763025446     
   8.23647579851413        4.00130530810329        2.63869810884218     
  0.575726627064242        2.26808749944547        4.58890265606283     
   6.28166929640031        4.07068553042054        4.85154715082165     
   5.03008180048388        4.65405901754915        2.59032365202382     
   3.95452375625741        2.11022417471285        4.09569170193118     
   2.28760656736411        4.68484473493310        4.01610016668158     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.073868799147     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.47884402510131       0.165902664142145       1.971419338605284E-002
 -0.872949443517233       2.593382268908333E-002  -1.06635125563248     
 -0.422541791686556      -0.340755986996460       0.973999902713312     
  0.150865778205939      -0.721968425466671       0.501966526311741     
 -0.288932309124164       0.603582910904550      -0.500597660437682     
  0.263353257392801       -1.67158057178417        1.29781750236155     
  0.366502493841770        1.16789326566766      -0.351776742486343     
 -0.615540074171361      -0.183878056724267       0.101280325055655     
  3.775745352219105E-003 -0.201392304523146      -7.087944346096741E-003
 -0.553900874051615      -0.280233712127948      -3.777184439467135E-002
   1.09420349781500       3.645762372589183E-002  -1.28775358842669     
 -0.741183928645523       -1.71731389501091      -0.881889845183456     
 -0.705710566903766      -0.362990026800904      -0.392032603181290     
   1.06211259107357       -1.57743018587878       0.661550507228808     
 -0.379002574952071       0.446449159565432       0.133237706300361     
 -0.178971921663519       0.520356153261513        1.68533198694396     
  0.496300441488456        1.12924897283988      -0.766467157554852     
  0.551573268914585       -1.06223092061757       0.816898389831348     
 -0.339928896135315        1.76086573037844       0.852837994196092     
  0.989134985646216       8.714684857697365E-003  0.320964652282296     
  0.365780822033474       0.129737194750477      -4.825278884644698E-003
  -1.23015321855741       0.423420983981801       -1.52344870940942     
 -0.386411054349735      -0.672819865343577       0.352109870774504     
 -0.648526867789652       7.396527223565497E-002  0.256585836179386     
 -0.121038552043685      -4.321421326186082E-003 -0.978605450253971     
 -4.879788461204550E-002  0.494460246067696      -0.150868777803860     
  0.587742296454910      -0.805524670843055       0.385643323512352     
  0.610944806807553       0.905594880007006      -6.512821162572578E-002
 -0.205442076321666       7.159327313122467E-002  0.291657221375896     
 -0.686301389580644       0.204034485120998       -1.05271843562858     
   2.42625690813329       0.607554926005536      -0.366925797433130     
  0.789241288400077       0.653291552807737       0.588913898776600     
 -0.406008000431372      -0.133686904622046      -0.468045911879360     
  -2.11529884972285      -0.593164812979957       0.537654317160997     
 -0.443288861902795      -0.131760507067392       0.565992758912350     
 -0.407916306340319      -2.022340647648528E-002  0.220518434007548     
  0.381898229365417      -0.307614363313293       0.106459290011176     
 -0.486982504434502      -0.450150496555083       0.625797560566437     
 -0.240701424253897        2.45742177717490       -1.08252384654349     
  0.923549297899170      -0.609715727165698      -0.340049990540808     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.8707432070863       -38.7011234159929       -13.3175683245913     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.4737649921023       -8.68153298960965       -24.5611563173377     
**************************************************
     Configuration num.   1172
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.316332442148325E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.28151667350712       0.118865855763853       0.447050318276535     
  5.100384721139595E-002   7.98778349449531       0.157267763879012     
 -3.726268015528887E-002 -4.259831773386182E-002   7.92757954746746     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27166322526846        6.17439659666293        6.58513638187347     
   2.55640232965234        6.06827971604262        6.51356468118211     
   6.12794468332919        2.28711505472227        6.24423937744669     
   6.36119868855677        6.62299797347536        2.75232669394925     
   2.32343699032192        2.20124319280276        6.46134541996827     
   1.88823600448447        6.65542757202728        2.31794141044381     
   6.22410348437652        2.27693577522735        2.52069244030123     
   2.08526934980729        2.55080635317359        2.32413620910536     
  3.912369599950883E-002  0.280341193732848       0.177499911155182     
   4.26091286831815       0.343543830705055       0.454150472537353     
  4.655425452097087E-002   4.29677215618682       0.402731170442320     
   4.36506228974094        4.48778117688719       0.755336455791205     
  0.262415777071565       0.270963640961547        4.38064538575678     
   4.06136104300980       0.269875665436756        4.23825628232814     
  0.265119512676373        4.26524238392611        4.35323167074213     
   4.28471548728971        4.27625091388711        4.29834543546873     
   7.87596076324731        7.98435351371342        6.78453328511077     
   8.19091758529003        6.40757165188450        1.08232692368935     
   6.38567461291287       0.289123384015489       0.741197307230112     
   4.10657895754702       0.718942469690812        6.47548224270697     
   4.34883815652431        6.35549751183043        8.00119246763489     
   2.18639095710375        7.94370150515660       0.475303732924575     
  0.504218514128244        4.72142445948593        6.46183797226063     
  0.516273964199413        2.26545168883126        7.94092972677182     
   6.20649328700708        4.11627578479130       0.413811400251569     
   3.97800774891334        3.89546620331797        6.21293971069011     
   4.07433183615515        2.37363324853061       0.879696703516574     
   2.31594415013381        4.48846053578270       0.824854599815625     
  0.200073436425527       0.567737462023342        2.27769664480242     
   8.29612285915262        6.34746383903525        4.69611128363964     
   5.86848356476799       0.536037749095451        4.22974121396556     
   4.02000081664410        7.73290244043932        2.40968769079808     
   4.51945412378650        6.33105744284576        5.06978099714308     
   2.38208193478754        7.99812542683828        4.50543959530867     
   8.24133008716681        3.97802174361915        2.64548610787235     
  0.631094587423405        2.24873186421087        4.51617343371210     
   6.28753500057758        4.06495811558524        4.81969877476447     
   5.07795514793347        4.60760524415522        2.57052745783579     
   3.98589033765299        2.13941215804092        4.08622920060590     
   2.30497300130947        4.68089574882650        4.06875322405267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.509425821547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.46229056676031       4.036889925574013E-003  0.155275216636490     
  -1.23170319740696       5.528259643114219E-002 -0.971035277265576     
 -0.551359590230589      -0.208968963417293       0.847436259982802     
  0.521257061290699      -0.679347825510626       0.279950999385846     
 -0.491742598157384       0.688522186752700      -0.658201363841144     
 -3.414746223741796E-002  -1.77921918282180        1.10074744115687     
  0.219353152296734        1.08794043324515      -0.342578087700548     
 -0.608468588973310      -0.277519195622870       0.183590865638007     
  0.353305902935359      -0.179504716569248      -0.133568068432368     
 -0.682726600286289       0.222403066719324      -0.408869489488158     
   1.14856873846543       0.135641561229770       -1.99448659769111     
 -0.892377843194518       -1.37795942913154      -0.986519392215631     
 -0.400571714818719      -0.436709656237330      -0.495930721100139     
   1.28320884546730      -0.648987104896026       0.837415369133655     
  1.456565451065989E-002  0.208300601667767       0.255874295769833     
 -0.180711995085468       0.574037187131274        1.38186710723371     
  0.469380110326640        1.29177338555067      -0.718448914113575     
 -0.190985397379007      -0.945555028852292        1.24485282387235     
 -0.146564980009948        1.42598233548681       0.996902440541038     
   1.18528560492468       0.171952166530698       0.352212829171096     
  0.668202703793174      -0.615067970139870       0.364362373510092     
  -1.58001450560347       0.874916902351842       -1.52518506571947     
 -0.413490767167936      -0.824857477247320       3.141967056022961E-002
 -0.740449600547818       0.123975666644910       0.321462130290526     
  0.756647998198082      -6.423001300484668E-002  -1.25347112351751     
 -9.087119304312667E-002  5.609074809392979E-002  0.424852548690740     
  0.295529279713075      -0.739766848580372       0.154988244960771     
   1.11310141880378       0.655384750038009       0.101636857393048     
 -0.292652375947163      -6.493291800051429E-002  0.256760257921660     
 -0.895547477514268       0.706600885509310       -1.22942298338058     
   2.94395227109083       0.283989548500621      -0.315490246383486     
   1.03711069423633       0.298551183364568       0.510741823686758     
  8.131914835437763E-002  4.351379595417551E-002 -0.898366005522270     
  -2.98598889966879      -0.635447939231398       0.592894514654672     
 -0.556922701202742      -0.245219157233508       0.969519064114271     
 -0.585781058446885       0.224366773856571       0.540787330520450     
  0.483100418824988      -0.497830420069091       0.391206902573906     
 -0.894232893662189      -0.121094476622841        1.15205804708506     
 -0.218212499249966        1.82518227873387      -0.936880803036352     
  0.629061745329630      -0.635570327898752      -0.592807084807548     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.0202710195336       -40.3493187340370       -10.7602675928023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.9882510376906       -8.07983034600658       -25.9050396261904     
**************************************************
     Configuration num.   1173
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.376149156943205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27724342474093       9.487841478453075E-002  0.462414946487331     
  5.108538228685614E-002   7.99538276112943       0.150341737045107     
 -3.724636579245057E-002 -4.257966731985922E-002   7.92410869114008     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25077071267837        6.16517013090336        6.58390759635088     
   2.52870788790031        6.05946491926033        6.50611379740770     
   6.11436942906148        2.26546825785420        6.24691585245771     
   6.34064953807807        6.61154792244792        2.75446623820882     
   2.34387675064931        2.19171422482776        6.47236332627403     
   1.89792961732818        6.65464027060994        2.34293628862868     
   6.22171207642597        2.28433939435145        2.51590252328515     
   2.07982769694052        2.55294264573726        2.32738756409774     
  2.254297731153839E-002  0.258617365297619       0.184384327773502     
   4.25079445776795       0.302339266027235       0.480668008387226     
  5.009901165846833E-002   4.30183930382276       0.420934967370385     
   4.32959969142572        4.47419784947736       0.764308222543340     
  0.244663248978062       0.261842704899096        4.37759375211758     
   4.05194234107406       0.236433852503523        4.22572363888510     
  0.235862704021930        4.26104233877917        4.34304638064539     
   4.29099689625001        4.25968633407910        4.31060593629033     
   7.87662109515420        7.95641592732064        6.77977522807428     
   8.26743044845118        6.36509431652949        1.10944297748364     
   6.34731681957909       0.288425478989720       0.743484734125418     
   4.09413012666805       0.691280089772862        6.47902549483819     
   4.31124370469674        6.38517243056410        7.99224984472493     
   2.21538766292700        7.87907752201105       0.446575870992283     
  0.439573415787293        4.71517542109785        6.48747815793592     
  0.521503611790729        2.25062816060821        7.92710991425910     
   6.13226833909802        4.13218550008830       0.418934519504079     
   3.99254346638811        3.92146044207898        6.17330494812566     
   4.12490553607252        2.34450320852993       0.923579328811852     
   2.27341781032717        4.49794569227557       0.799365211834337     
  0.185248454395859       0.564437514084110        2.26986086393728     
  2.887655597738026E-002   6.19522132890334        4.25398936507692     
   5.87323630052014       0.525951969798579        4.23541718067003     
   4.02236246863334        7.77251367663624        2.44625106780349     
   4.44536634647633        6.29315087465149        5.09411731461618     
   2.30724980981881       4.699609411691396E-003   4.33546365345208     
   8.23539175477135        3.94568583964888        2.66981828679022     
  0.678897155732563        2.22414414563220        4.45384775814538     
   6.29492027614927        4.05727501502791        4.79596946900533     
   5.10957553908906        4.55976874034606        2.56682463901710     
   4.01058183177018        2.19390048028402        4.06230990314621     
   2.32934025905900        4.66558811867914        4.11346495468485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.173382713074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30461268453523      -0.147077224601985       0.376126520777109     
  -1.53844152284902       0.162622477156765      -0.642823913709749     
 -0.598221757059422      -0.159696283269015       0.874935901376431     
  0.737628604787289      -0.556886608270435      -1.972801245527134E-002
 -0.712646083566189       0.611805734519509      -0.689020053169970     
 -0.136370287975417       -1.64270465153243       0.583983876985615     
  9.151081350930296E-002  0.858983321980570      -0.461167398005056     
 -0.545353591550457      -0.373563947007174       0.176700175033958     
  0.559114828711098       0.229671059672361      -0.392856905010794     
 -0.699631447169923       0.719239969609877      -0.575699462641455     
   1.10811076178469       0.122377939205015       -2.23605568423072     
  -1.01561119819747       -1.03122585834128      -0.962904857370222     
 -0.197149889372861      -0.365594718852381      -0.674671561318099     
   1.11288860421351       0.197127872045648        1.13717538148701     
  0.311852915722693      -9.335165469018944E-002  0.303138284559306     
 -0.183345671041068       0.574816619678491        1.07377991301861     
  0.404372380276475        1.29092028850619       9.031977494086268E-003
 -0.790105149135502      -0.856638511260552        1.40722121174355     
 -0.630009897992871       0.926065875893852        1.06582532466781     
   1.27425632227418       0.350093054930792       0.215422500642891     
   1.01656087463605       -1.49927082206966       0.496955583536417     
  -1.12207611124124        1.04654197802797       -1.09552763036534     
 -0.410586349820300      -0.826178249458126      -0.412383378647614     
 -0.652924492716776       0.226442388105793       0.320925415025892     
   1.50278253277720      -7.663740180716765E-002  -1.50052530162559     
 -0.133402795727956      -0.395078191543475       0.949940577626434     
 -9.450465534655234E-002 -0.464752112815213      -9.601369930345949E-002
   1.43507156903759       0.338389451156104       0.244331980352681     
 -0.253479680225611      -0.260395717387339      -0.218920618149747     
 -0.990708718759277       0.949461174799783       -1.24561394618778     
   2.53284333233946      -9.368208619085678E-003 -0.136772741623641     
  0.930331609798740      -0.101727910723654       0.274094768690841     
  0.651060499800376       6.883187551799744E-002  -1.28048254843556     
  -2.46530826906278      -0.507750958634204       0.574815395388687     
 -0.518194147998016      -0.244019529407224        1.07293165579949     
 -0.726272726285363       0.611130607479988       0.831175914708129     
  0.499037461041895      -0.551885557678449       0.663912558509929     
  -1.21550981353560       0.271014655024580        1.45739249894291     
 -0.108706044987545        1.20437272679192      -0.647283276585947     
  0.268601440984894      -0.597546572718987      -0.809114222202359     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7825242759068       -41.6750780236535       -15.6027712891131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7595459830793       -8.24137726942733       -28.3706009619756     
**************************************************
     Configuration num.   1174
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.376149156943205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27248449755269       6.775978641174960E-002  0.477120992657198     
  5.117803329689128E-002   8.00129068897164       0.138685133957994     
 -3.722014134430891E-002 -4.254968779692639E-002   7.91852947896621     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23202031682083        6.15196108046344        6.57755728140442     
   2.49861359606713        6.05006575281647        6.49221193953962     
   6.10077024354050        2.24172816378011        6.24748938856976     
   6.31967440037466        6.59777779488711        2.75076269192549     
   2.36400439056632        2.18207718118180        6.47981453612037     
   1.90702479176496        6.64843575329936        2.36541443065930     
   6.21704576926066        2.29110755952802        2.50787571183387     
   2.07551789845882        2.55183805543799        2.32880140347021     
  9.724338573800114E-003  0.236557578447431       0.189897952388790     
   4.23783161881347       0.261925555700154       0.503519528118736     
  5.535798143734639E-002   4.30723218120091       0.426339557136659     
   4.28833254597777        4.45334368863630       0.766899534327813     
  0.224794489701865       0.250836379020838        4.36999193788272     
   4.04867553416147       0.201441754358876        4.22073511075505     
  0.209032615385496        4.25589732408791        4.33312521582266     
   4.29727708865001        4.24224584600304        4.32291747900098     
   7.88592667481956        7.94216698782863        6.75991909426004     
  5.055584836117889E-002   6.24844537957916       0.673986423314842     
   6.29980724376734       0.296777593193440       0.754737583185761     
   4.09965278857440       0.670219900499079        6.48482673165410     
   4.28935897018961        6.39759507821625        7.98894195000578     
   2.23225578102794        7.83030141600780       0.398849213347772     
  0.371446554421147        4.68972932273555        6.49953460928585     
  0.516095682588712        2.23496589638930        7.91088895985329     
   6.03933062953150        4.10850622803972        8.31584349253086     
   4.00513670543414        3.93936762177704        6.15184896505776     
   4.17510912151547        2.29884272976036       0.960485589776337     
   2.24845436446934        4.51132286755918       0.775142646175117     
  0.170583892064760       0.562038911372770        2.26591155036426     
  2.133160219865164E-002   6.17680995168485        4.23348676870595     
   5.91194945415511       0.515513224717617        4.23297083357743     
   4.03796974548668        7.80541316559210        2.47686173106915     
   4.37922985042955        6.25771388893188        5.09459007551539     
   2.30103736790371        7.99225412794997        4.46869979929418     
   8.22660032400090        3.90441605615806        2.70859967780779     
  0.712551155665641        2.20659137688878        4.40199277053291     
   6.31218044071844        4.03991630452141        4.77850524339668     
   5.11872513655909        4.51323029472520        2.57404396465637     
   4.03082008180614        2.26046828884143        4.02854056514313     
   2.35648611175438        4.63383810481563        4.13842984708082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.147422987640     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.21584395483747      -0.259770838806126       0.474316142384191     
  -1.70624622399155       0.232121909493317      -0.330450490909510     
 -0.445586763906323      -0.148556080918395       0.939751559938490     
  0.932666547079174      -0.445973417655931      -0.155063841943603     
  -1.00790453337762       0.481189676703764      -0.755146059081330     
 -0.254226792282623       -1.43672900095470       0.131820277474344     
  0.101626175504306       0.545885412667948      -0.458928877834420     
 -0.591015850926463      -0.466411920452622       0.273894358009792     
  0.758873653490238       0.530331455967942      -0.460358180655833     
 -0.650414428197658        1.17968827046324      -0.630425394870706     
  0.926804928819921      -0.124431605703311       -1.94035168518988     
 -0.782564352513939      -0.742734496939676      -0.880419575987668     
 -0.220526541196584      -0.175330527566502      -0.932308273922532     
  0.626224977737819       0.711632788275030        1.55236432199307     
  0.444262774742199      -0.380492778308307       0.267317738418237     
 -0.260650896620385       0.584159544593861       0.789449800837606     
  0.165009315227931        1.07423263581338       0.438454797534115     
  -1.14478442538260      -0.411414105473182        1.32519948479859     
 -0.756573970805927       0.489288426916726       0.965101328173631     
   1.23613576161201       0.450134657865567       3.162115280256884E-002
   1.18476152131115       -2.14673054126613       0.464057105624817     
 -0.743117173499047        1.12805649311803      -0.592733695418795     
 -0.271246740467420      -0.615025254466822      -0.753761064690204     
 -0.539436802888781       0.179428782327226       0.329758901918074     
   1.86835353174275      -6.649363159530795E-002  -1.49710385745471     
 -0.188328759353470      -0.744856621394977        1.38574481772623     
 -0.514460370179213      -0.139583234887323      -0.359940982577336     
   1.53626245745527       1.381828926364309E-002  0.330335900499938     
 -9.158523867749264E-002 -0.440154449364881      -0.374877101743623     
 -0.950253713347306        1.16575019741112       -1.15346660599315     
   1.58154168600092      -0.210485426648957       5.807915491009798E-002
  0.629380765567503      -0.462096891130471      -0.230176081672295     
   1.17952350957452      -5.623240581074481E-002  -1.47216609132954     
 -0.989551964804155      -0.350633427828761       0.536237526935374     
 -0.376507002447123      -0.101846748771092       0.601041744481007     
 -0.802126532586256       0.682926802633438        1.11525364291188     
  0.218779984469357      -0.504286903560583       0.838749496004551     
  -1.38104888827417       0.647577657627329        1.37051185082700     
  2.335659573335061E-002  0.818378419999116      -0.281496307451134     
  4.067169189635338E-002 -0.483954798227249      -0.946882922579944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9247182674743       -43.6327333498655       -15.7391675041380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.1126648684948       -7.19839196842066       -30.2616016850169     
**************************************************
     Configuration num.   1175
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.376149156943205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05467091794326      -0.362259536404311      -0.239271242112149     
  5.339981774418973E-002   8.15980208060736      -0.117465560576333     
 -3.823661648884959E-002 -4.371171186493444E-002   8.13478304775274     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07101190514941        5.86071888103173        6.19402715712395     
   2.07616673520628        6.11173108275006        6.21161491798760     
   6.58398965388841        1.89572201097029        6.33488989750458     
   5.56579687878080        6.39546738079193        1.85078775209490     
   1.88950095981736        1.75151680015949        6.18215774399745     
   1.97730451014562        6.31336020893238        2.28298023290691     
   5.54586835410563        2.11391493138428        2.28605389051837     
   1.85496078391411        1.99925992001356        2.27231101642202     
  3.025481125216328E-002  0.303756108992344       0.338658438480030     
   3.95028294572449       0.356027760300516       6.978788673891551E-002
   7.83535950650893        4.14431322903151       0.101036586217182     
   3.79823930607474        4.10548759472474       0.126103829833958     
   7.81638279018886      -0.264568408791250        4.06961453941639     
   4.04895915496669       7.114148858264334E-002   4.43378112287224     
   7.93162475001547        3.91786499877054        4.13936456094365     
   3.82012673632804        4.07833328025658        4.41765363632318     
   7.81269430869641        7.68740158643415        6.13530609928400     
   7.44771091514682        6.00173273002084       0.278842625804694     
   6.10573859316231       0.240801880573584       0.347836385725512     
   4.22916911802432       0.925851433506669        6.27154981111554     
   4.11939291560610        6.23464321246350        7.76327727578815     
   1.99740967032141        7.91593815319346        7.67016771235750     
  5.057461025285455E-002   4.56475019853746        6.50441790756218     
  0.418020266454653        2.46213001208469        8.01400196382813     
   5.95740316821595        3.73365557265194      -0.215997406701964     
   3.28269844548384        3.80846938983990        6.34590339648742     
   3.48715003582546        2.17401003780084       0.784630403062356     
   1.75527526326667        4.72533253718146       0.524631759374330     
  0.586161358108232       0.316654946881520        2.07949244388515     
   7.49163915818195        5.91764727687876        3.81063049112332     
   5.87509335867356       0.226330725877241        3.55262832102353     
   3.87936737682748        7.92304232379823        2.02838314318322     
   4.18990835098322        6.39878086284620        4.96264500998048     
   1.97856875634089        7.82597349961240        4.33087100417068     
   7.50446313433298        3.71767802264389        2.14706287032820     
  0.142575144627202        1.91648590463605        4.70146925905030     
   5.93505419673178        3.60212305741467        4.50195080770094     
   4.06361167186176        4.55509439992409        2.16333578355104     
   3.60727209836036        1.82591435610650        3.72616184938280     
   1.87597778255177        4.61845924886139        3.98531968190330     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.917087418369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669703963543915      -0.141596645311599       0.368975871175052     
 -0.352500563666218      -0.551920660816608       0.550492398973815     
  -1.98321932455181       0.303034204646559      -7.913124050911713E-003
   1.94606047795510      -0.905089832288947       9.529793138654798E-002
   1.27126066527824       0.388636021327486       0.748407409106473     
 -0.682308779593411      -0.503639251612023      -0.376969573797424     
  0.714909645619933        1.20040411652295      -0.474990732797691     
 -0.345622998808162        2.89278386353126       0.609853673188407     
 -0.392733914353678       -1.55092563283911       -2.41492252992457     
  0.500949502557289       -1.82308574815824      -0.306917401562013     
   1.77468293251578      -0.865579170502544       0.688334929144974     
 -0.337844698348745       0.724873208958127       0.238276514306441     
  0.128272638807694       -1.83343723243048       5.208517145369235E-002
 -0.942769226745022      -0.243785793090053      -0.502183540188332     
 -0.543848455872338       0.678530696605879       -1.08298118177099     
  0.668170499858381      -0.236092655056901      -0.914639178886296     
 -0.728569100988122       0.623325634996162       0.187889345027287     
  0.102485390442689      -0.878062615230417      -1.586686548062874E-002
 -0.505861573874932       0.868208141007619       0.323447510040799     
 -4.294830709316218E-002 -0.503751574543427        1.25970536709409     
  0.535270888501786      -0.925811129027388       0.587313087976359     
 -5.624072981746921E-002   1.44332690806365       0.771532486047865     
 -0.517173555792722       0.378805768875480      -0.566379530184866     
 -0.743905015258368      -0.803059752930139       0.462371751805665     
 -4.322287908330220E-002 -9.425676800908732E-002 -0.148438396095008     
  7.343816563404425E-002  0.173330114446274       0.476778423293249     
   1.28042078453540       0.531789781993829       -1.31029178244162     
 -0.473937284437165       0.570682055227491       0.316463479762842     
  -1.19918956212790       -1.36241629832852        1.15392417751529     
  4.588648279697220E-002   1.67405051158018       0.134575516076700     
   1.28164770649410      -0.707637395993186        1.12128297268751     
  -1.23621561765498      -4.015417347403188E-002  -1.48202571348386     
  0.210744794853531      -0.100900728739363       -1.28912457699124     
 -0.294559547855626       0.468205498159255       0.550862807618380     
  0.270572950709436      -0.761324306031687      -0.944710102216194     
  6.017597260035262E-002   1.49893498339437      -0.613583290688015     
 -8.680766584491538E-002 -0.110317712393558       0.322453008941080     
  0.246884257340420       3.172085399671425E-002 -0.371987024993453     
  0.351503651138511        1.03312412351214        1.21465807508754     
 -0.613516140892759      -0.553451209390046       0.593685767757786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.0305815470223       -41.1104898487874       -47.6772820252652     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.4548412533041        17.8240977317707        27.4852367220658     
**************************************************
     Configuration num.   1176
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.376149156943205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04922369873280      -0.348122083566452      -0.272828432402057     
  5.323381103916165E-002   8.15719342846964      -8.550593535804678E-002
 -3.827788295736516E-002 -4.375888727286697E-002   8.14356242728835     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06205003448995        5.85956071378867        6.20590965401041     
   2.08917076054501        6.09699179272223        6.23507784035782     
   6.57381199685791        1.91427186992470        6.32806789324497     
   5.56532085703529        6.41145178644414        1.85473021123687     
   1.90436911750059        1.76991859705907        6.20153163563738     
   1.97133760074467        6.34011334452987        2.30257651817926     
   5.53362998852822        2.11748819260422        2.28102278667211     
   1.84181727360473        1.99201104054737        2.27373247343003     
  2.960140532758910E-002  0.295628388415987       0.312822246411179     
   3.93648828838844       0.358284318382868       5.824959092755262E-002
   7.82230807547218        4.12298050688658       0.105648623280274     
   3.78537768193190        4.10964092316455       0.120796761125064     
   7.80240782086362      -0.259216166707259        4.05900754812927     
   4.03893361952964       9.478939092587615E-002   4.43308504454075     
   7.90664512751245        3.91812382842348        4.13891839429174     
   3.82370707354349        4.07399605987633        4.40857115650552     
   7.71759392700447        7.68209752144586        6.12005332771842     
   7.44694502120063        6.00426137911178       0.275396736784415     
   6.06538304713937       0.257318913835382       0.299405898407428     
   4.17540895565574       0.971553709724784        6.28521485865430     
   4.12004007748421        6.17376600035161        7.76352951328752     
   1.99006115423115        7.92019431035435        7.73987908351412     
  4.111031680366424E-002   4.55202044565014        6.51682089286790     
  0.473670211668680        2.43411290913782        7.97227653996634     
   5.93502283578570        3.75232072668805      -0.213783774128137     
   3.23698579165625        3.78514626867229        6.38056642362333     
   3.51040892103116        2.15713382984730       0.772283669494489     
   1.78543920260095        4.76164680045263       0.579087072565235     
  0.634193280756601       0.305441313707139        2.08600168259139     
   7.47966483954688        5.92586906443402        3.78132898949204     
   5.83841710999667       0.222984518970223        3.57510139563863     
   3.86178459565729        7.95715504375254        2.02423725005656     
   4.18313325249476        6.41592987885288        4.95008845961095     
   1.98223683992355        7.77322826420916        4.34892255839668     
   7.48071077304193        3.70847535763878        2.16469693809413     
  0.107717681372425        1.94652503605954        4.70120494644616     
   5.88498529603663        3.62797752253295        4.53447461802112     
   4.10992895121078        4.53837825463654        2.14745110092710     
   3.60898226868609        1.81580993916840        3.72995534650308     
   1.91098135220726        4.62321865538019        3.99964227365629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.033718801911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.485080445953336      -0.228796688483074       0.249870076680938     
 -0.367914247661384      -0.486410433008684       0.495496667319328     
  -2.10399937642135       0.268999122520719      -0.179760771787888     
   1.75931120972153       -1.01281132874249       0.160061333907799     
  0.968800321729458       0.404207601598523       0.335463093145693     
 -0.565608416903841      -0.684331268362258      -0.237656115462079     
  0.598898021638281        1.19266463665414      -0.456692676486369     
  0.189614050163922        3.24829937725252       0.533265925823427     
 -0.306419361571018       -1.62690501303771       -1.78370437188100     
  0.523543133793025       -1.69563413593144      -0.278146305272692     
   1.85752747944528      -0.131659647343793       0.561213085658196     
 -0.211070941223642       0.656193876280658       0.509050187880297     
  0.103659635991858       -1.59039272161004       3.705776202323148E-002
 -0.955217841076176      -0.678054242872105      -0.383611505437205     
 -0.314552749576264       0.722890647864860       -1.01679507792084     
  0.579894678660126      -0.203572775055389      -0.671634976286369     
 -0.241336230989070       0.724206858350540       0.383413366887235     
  7.601710324069753E-002 -0.926991488970825       4.338539422396245E-002
 -0.174028188175148       0.763220846641388       0.427222423680218     
  0.205305552588073      -0.777691249187641        1.26828802751947     
  0.462124940937642      -0.750070984655749       0.580680698791997     
 -0.155857255620698        1.13776634187543       0.364147516694185     
 -0.480500273528742       0.381928252340987      -0.317633132777473     
  -1.06937130187347      -0.629321816977623       0.950723864912554     
  0.180926522048076      -0.304429981590359      -0.198217580704108     
  0.237460869336719       0.392808952317038       0.214132371100051     
  0.935882423582762       0.951027982838860       -1.04844617631082     
 -0.808021152254633       6.818790170227788E-002  3.002448821666223E-003
  -1.89563685082649       -1.49767885488792       0.492566054616739     
  6.472501664615900E-002   1.63200866439215       0.180442460624710     
   1.41880164672923      -0.600109447436289       0.876556405282447     
 -0.985379580235505      -0.193900272319323       -1.66676988121947     
  0.308659974230684      -0.251483061816271      -0.993449045993728     
 -0.390881456095884       0.829038393135565       0.730038281323713     
  0.314823855248860      -0.838209579325786       -1.23545143702357     
  0.198471640912858        1.05483197486556      -0.480079666926315     
  4.780801031553418E-003 -0.147020267844312       0.251010841259533     
  0.212392047986782       2.035481050669303E-002 -0.360908397309148     
  0.145597182015222        1.37435740990799        1.06359011756772     
 -0.810648239306096      -0.567767627788178       0.592830103885003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.4365494878197       -34.2926818146464       -51.5030646742147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.64703189541342        15.8612477427954        27.9229017671901     
**************************************************
     Configuration num.   1177
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.376149156943205E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04368897461174      -0.333687005458309      -0.306102867536519     
  5.305569594726710E-002   8.15293542060425      -5.324080450870433E-002
 -3.831366308196459E-002 -4.379979074814415E-002   8.15117459535671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05316156051849        5.85675219607429        6.21638845757324     
   2.10091100256889        6.08178916931282        6.25926176197967     
   6.56089634840186        1.93491452830329        6.32036873847663     
   5.56814087985015        6.42477061525787        1.85876795845544     
   1.91966294013787        1.79073075721705        6.22097918402653     
   1.96491658926544        6.36622336415443        2.32343259922196     
   5.52253660754314        2.12392001065587        2.27507354466316     
   1.82992110158825        1.98890380815277        2.27534005154955     
  2.633711823480948E-002  0.281412034822684       0.279463389198846     
   3.92646957527158       0.354224056535959       4.489270026180512E-002
   7.81471640181692        4.09933052024506       0.114644427979612     
   3.77220636240851        4.11649239229549       0.117874913810174     
   7.78897606160083      -0.258952775178530        4.04852652148828     
   4.02195352066600       0.116437141723582        4.43333109071097     
   7.88057613311288        3.92115674774724        4.13523688408450     
   3.83026474323008        4.06819990251687        4.39418625980768     
   7.62032601592664        7.68868664461769        6.11419678105864     
   7.45166648129445        6.00622725300873       0.275164939172912     
   6.02331934063194       0.289094751207322       0.261419509035898     
   4.12358351955948        1.00221973247203        6.30662658078442     
   4.13038199289683        6.10757075148189        7.76734313334507     
   1.98355451757292        7.93717333764713        7.81229370232264     
  2.442556814721040E-002   4.54006756273355        6.51214771397103     
  0.516889431984910        2.38620652182992        7.94156752958867     
   5.90619856557849        3.76437907459507      -0.215888248939543     
   3.19843859005840        3.75819535337949        6.41342159203745     
   3.54753689827205        2.14652744061692       0.742793094957501     
   1.80435585625889        4.80157072242167       0.634632008671905     
  0.657778833108937       0.268572669111087        2.09914797428220     
   7.46998064912028        5.95901448898343        3.75552761690171     
   5.81733333926709       0.213784989474439        3.61253399209447     
   3.82840105246571        7.98345490672779        2.00844983727059     
   4.18326554146152        6.42879568773350        4.92179418246125     
   1.98364472983471        7.73253592346332        4.37675428346109     
   7.46203441132322        3.68693817310495        2.17800285335503     
  7.459940028692476E-002   1.99588254709889        4.69341406133035     
   5.83016520913857        3.64835581834039        4.57378214509269     
   4.15707131127703        4.51984178037870        2.13003514489887     
   3.61423862060977        1.82728849889509        3.74644993871839     
   1.93457529431054        4.62416672786149        4.02114967324336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.297988834522     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.440434623017149      -0.397295030472926       0.244527064329445     
 -0.439753152490442      -0.446755877061565       0.462990846772356     
  -2.10859610987328       0.248311002076494      -0.284543931738795     
   1.71539571579133       -1.03553709442144       0.180224050854707     
  0.520648028858219       0.385649925264097      -5.832122359098640E-002
 -0.527703479722707      -0.810971798545816      -0.171085349822512     
  0.622048063137523        1.08935734286820      -0.454120959777397     
  0.394076664489896        2.99737529533596       0.280388537946403     
 -0.283496275691850       -1.68118715331261      -0.991157243516374     
  0.484300101021499       -1.55421269159368      -0.282855061807098     
   1.65172798958048       0.344817771228216       0.503997427739582     
  3.313551236822757E-002  0.485420979655245       0.745061026870402     
  0.134180816048867      -0.996437246779522      -6.082107733556569E-004
 -0.808372566432184       -1.03994765225963      -0.301962901632215     
 -0.253511844507845       0.716084643703053      -0.981026794163524     
  0.330034655047299      -9.942690121669050E-002 -0.490096107281191     
  0.258632617039899       0.792821795255502       0.474481335526280     
 -9.369865817246481E-002 -0.435448412714122       8.374348256794847E-002
 -0.193532202329388       0.630890804313500       0.519876618294760     
  0.545573532512489       -1.10021657142581        1.16787588124820     
  0.278275849087301      -0.537500729739365       0.525479319600361     
  0.115524802452917       0.730986924603273      -8.713364596468394E-002
 -0.282625230697041       0.341216215709972      -0.874148541090745     
  -1.31507559383173      -0.543269282977757        1.36202969188515     
  0.307128429881396      -0.417835631561403      -0.184251298410852     
  0.434350109189821       0.783911985310037      -0.126316728352905     
  0.410106617533058        1.38867319805620      -0.598497118206328     
 -0.772759952492663      -0.465374783671432      -0.380359599887115     
  -2.15163923760607      -0.995758757275035      -4.733655787747587E-003
  7.379285428539080E-002   1.18712046295941       0.216458250362354     
   1.25122486845192      -0.382894678405697       0.507983629906062     
 -0.608653824937326      -0.268889620250667       -1.59885961488506     
  0.275962605615046      -0.483759377027758      -0.663383368002349     
 -0.431712431408149        1.11887887310169       0.887495026891828     
  0.377595565617500      -0.869477139386667      -0.594187454968475     
  0.284964281273039       0.437677227105415      -0.372286082741926     
  1.276400767259880E-004 -8.849947940311681E-002  0.114559362155608     
  0.125719439863948      -1.638100489442693E-002 -0.147815080397491     
 -0.122265658802936        1.59375106900711       0.772526322137928     
 -0.660029271272928      -0.629391749049095       0.590656800509409     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.7631074487866       -26.4999188221352       -52.7482100687836     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.67188740866676        13.4286782646297        25.6248015843938     
**************************************************
     Configuration num.   1178
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.408762872418400E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98747683386541      -0.220217053999808      -0.572793662381048     
  5.093082526913273E-002   8.07126304587201       0.288811181435783     
 -3.838782896499043E-002 -4.388457643259217E-002   8.16695327613698     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.00005602613673        5.72235769290263        6.31947048219863     
   2.14789449345783        5.86398125408827        6.47192055171157     
   6.28688961884373        2.09581714129888        6.23390549978502     
   5.69565939246963        6.45850812132366        1.96779118813787     
   2.02470622329416        2.06929331064278        6.36188227397106     
   1.85619078261978        6.49931218718520        2.55926458949435     
   5.48774422202286        2.19325830512861        2.20550594651778     
   1.70504735760956        2.06937691810490        2.25764898484003     
   7.90266547893846        7.82550066045095      -0.163595130384390     
   3.87370193549275       0.239285385564082      -8.538332211691754E-002
   7.87816344272559        3.95838481699896       0.332617254264050     
   3.80378501743248        4.17582263822594       0.342013781535645     
   7.68757486282199      -0.166265727774421        3.92653451409713     
   3.78666758456128       8.993449884822580E-002   4.37155154847644     
   7.70214463423472        3.96115290389685        3.88312304768168     
   3.80727155597580        4.13842344370644        4.24216381742623     
   7.22295167211715      -0.227643612694847        5.94063342685714     
   7.39914961665066        6.05913643041442       0.164928560036544     
   5.64139672350441       0.650090180375145       0.450149355219482     
   4.19504268850455       0.559371816513662        6.14757554509759     
   4.27552879460076        6.11645426735635        8.02126193379224     
   2.03283464224094        7.96056458416130        7.96294763120396     
  3.616134642225464E-002   4.61312701356133        6.42957594288360     
  0.122951433914716        1.98633950355928       0.273584831819107     
   6.16129163274899        3.70409331888495      -0.289860188633914     
   3.33375970130999        4.01941346682240        6.64082814824254     
   3.40436790592020        2.28649348732317       0.643703263002449     
   1.71563071144692        4.51197983857225       0.923899267175505     
  0.109953339200420       0.307186715333642        2.08551429715259     
   7.44593587314773        5.79157532415783        3.50948660902018     
   5.67662691298662       0.369019892461611        3.71818728207353     
   3.52347767059074        7.91713830379156        2.24402413404510     
   4.00980866732522        6.04774618699364        4.52622994079349     
   1.69779367017177       3.874445826546898E-002   4.80413949273826     
   7.68375191275206        3.24033076210155        2.02459081345356     
  0.125314626085423        2.13089060198950        4.88952069577253     
   5.62635103736866        3.84867398871020        4.85171080664889     
   4.46291623457839        4.42719037723528        2.16589772991213     
   3.48875114834000        2.18246287078179        3.98452760150391     
   1.92066907017617        4.47056958122650        4.27329245031955     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.751735425860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.243688589960099       6.805407755832434E-002 -0.516683678130372     
  -1.46793466502258        1.67695238970180      -8.101253800994196E-002
 -0.329487616481244       -1.56204380147833      -6.870320756457658E-002
  0.314172877202764       0.479427713222622       0.572566576310324     
 -0.845912937446870      -0.762714404049134      -0.179552292392923     
  -1.07350584117756       -1.58402697663611       0.138714338190391     
  0.206293866163491      -0.667005673406802      -0.579833899379398     
 -0.691482771713796       0.307679833625565       0.350624809086325     
  0.855699544206716        2.64675629080923        1.68991073743173     
 -0.520184813389505      -0.141035399114621       0.409120419516023     
 -4.678976306075726E-002   1.01199771437751       -2.41598283135255     
  0.367319400054520       0.376560705784465       0.128393902426891     
  7.341522453472248E-002   1.04550331145319       3.233525764326487E-002
  0.261914136249423       0.330696930778520       -1.17096097990581     
   1.64574568453766      -0.721258814362338        1.38546659103542     
 -0.134434047920207      -0.152126189860684       0.188163066490412     
 -1.925243080122567E-002 -0.828752811749353      -0.346332078995902     
  0.112003557870428      -0.699725088391936       0.449603122295712     
 -0.295309429725424      -0.869907642665133      -0.565465447717830     
 -3.052058765128087E-003  0.416432488279414       0.947402148493031     
 -0.301337368532182      -0.642179165429862       0.612429628830249     
 -4.225537093185344E-002 -0.384816519405125       0.364966974848682     
  0.415240616467592      -0.332576134346762      -0.318987038106543     
  0.958023851788091       0.474219042307340       -1.79477902716377     
  -1.62575667646119       0.478705700077197       0.634473456476678     
  0.682036645480099       -1.07961350757640       5.976643025143488E-002
  0.454626779033637       0.295433090639622      -0.502268185931119     
  0.804889327318593       0.618494012034096       0.510876526313851     
  0.874410995477117       -1.59896987892703        1.18013250366084     
  0.140973752956418        1.15946062329409      -0.147518935748815     
  0.478364030600882      -0.792036021910303      -0.213594348869373     
  7.050322510613186E-002  0.126015894110835       0.500014881686218     
 -0.111257908475208        1.21065286060959       0.481480282582718     
  0.917783045016307       -1.15558921874457       -1.22774283661330     
 -0.672886874717943       0.236431551835638        1.81421137610500     
 -0.781153549438468        1.03962117776788      -3.567569817227067E-003
  0.318724285317132      -0.244382864806607       -1.33426624879897     
 -0.302173257863312      -7.156177111923568E-003 -0.166154235767378     
  2.197294116727055E-002 -3.065917040235477E-002 -0.255248608679885     
 -0.456870819044792       0.252454212979257      -0.593540976479609     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.75232577862825       -6.28455508064492       -22.0783768209645     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.64532346791496       -26.8808776079175        34.8341587180159     
**************************************************
     Configuration num.   1179
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.408762872418400E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98395340042404      -0.208862542869639      -0.586361990304793     
  5.072400693923473E-002   8.06218341206617       0.320534714768908     
 -3.839840611752023E-002 -4.389666812601441E-002   8.16920354954165     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99289788300617        5.70197260850988        6.33533809961199     
   2.14267861445147        5.85284312634327        6.48951800973546     
   6.25234342095510        2.10217596748995        6.23396052507189     
   5.71535050045460        6.46228389283672        1.99125730169235     
   2.02362460417692        2.10169763525122        6.38128254430028     
   1.83934061632904        6.50370472689048        2.58619257483370     
   5.49105283025910        2.19410045405089        2.19781614023950     
   1.68571401788424        2.08139560495518        2.25808710081571     
   7.89174801654080        7.82965718708183      -0.112766328304301     
   3.86890421093015       0.229878186616255      -8.786567906998489E-002
   7.88745995228352        3.95737117371162       0.345890165522846     
   3.82402248423982        4.19049937954348       0.379289663999361     
   7.68754211691358      -0.125272583027746        3.92431914128313     
   3.77299411850481       8.118626990933014E-002   4.35048301374206     
   7.70758035171593        3.95075432352755        3.86272124846732     
   3.79359185834729        4.17436271543912        4.23982709046174     
   7.28463343358461        7.82457267698676        6.23989453801533     
   7.37026873852677        6.01862025172675       0.142194704329044     
   5.58991168074963       0.633648350366350       0.488309091679205     
   4.22701486851147       0.515207912847228        6.13372531960211     
   4.28227166304551        6.19463536185062        8.06787702139495     
   2.04532061091043        7.92686266632972        7.94813714419212     
  7.557539280957433E-002   4.61988907677054        6.46618667703533     
  7.350594632644795E-002   1.98653198924667       0.271574228298840     
   6.14544271425135        3.70979574533907      -0.282284762249247     
   3.40778901958309        4.01655303143174        6.68989236377963     
   3.33735002673800        2.23995529258717       0.653632073924306     
   1.75186222698366        4.47351839092854       0.984388735961116     
  0.107825284868407       0.307089259714396        2.12330794109535     
   7.46810797382096        5.73237934214442        3.49240791180667     
   5.63434959418330       0.392771311402377        3.67679671223122     
   3.52653567010518        7.89658489011832        2.34374352400584     
   3.94815094488429        5.99410279774283        4.50837816122033     
   1.69033610689153       7.975110795111831E-002   4.80575609750013     
   7.71412735628026        3.24114429346651        2.02595201889520     
  0.145518998637362        2.14560095678390        4.96474706218246     
   5.64300176268980        3.86662709708382        4.81525742090302     
   4.47318797832390        4.42874907724741        2.17099059986093     
   3.46321295989819        2.16781693003661        3.98390391567611     
   1.90638755862277        4.47371332361339        4.25782736271766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.396853600985     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.189120136982130       0.214866015620371      -0.549052756477072     
  -1.36756519365673        1.62926396692768      -8.024140626718695E-002
 -0.260231379932990       -1.53559496277419      -0.266689664984405     
  0.113016718882296       0.435722963278276       0.627838197831583     
 -0.681814279815687      -0.929449054206537      -0.230656510616807     
 -0.860891811228663       -1.75421366112065       0.277911011495979     
 -3.995135388019951E-002 -0.511304928908953      -0.410585310745293     
 -0.182196638432548       0.164096039276851       0.739378159420740     
  0.589209561395428        2.24475100697063       0.882265999065815     
 -0.982445636531109      -0.163710491521796       0.361463041416579     
 -0.139736948553655        1.17258888680465       -2.81028890949971     
  0.142954626991118       7.769989106206068E-002  5.217483062805564E-003
  7.380941693313878E-002  0.922565414705011       9.179074927272626E-002
  0.131402835971372       0.708484249038391       -1.04203006113136     
   1.70325593229223      -0.980003460850789        1.93738840874472     
 -7.514046974017580E-002  -1.56334826571900      -0.106747925659872     
 -7.623791532367337E-002 -0.736843287656620       6.845956391749010E-002
  0.469458837275156       4.803462970130126E-002  0.748512322695812     
  0.329783233240556      -0.698966203006298      -0.692723988892913     
 -6.527552621455231E-002  0.419646234063157       0.454990180673022     
 -0.274478324876548       -1.04878858528619       0.546080405245525     
 -0.225915130247772      -0.277375178878266       0.673567214548874     
  0.287424458290207      -0.373127804598028      -0.268792585029365     
   1.02545022949993       0.191148315528217       -1.61783261255823     
  -1.40666781965586       0.423475382842468       0.757544314467174     
  0.396624502395114      -0.727671843683920      -0.134249702716450     
  0.948975795163926       0.510819309793171      -0.761537995367215     
  0.374901134404063       0.677725336027259       0.303570837878120     
  0.577940582078721       -1.68084916263897       0.906330467412512     
 -9.943211456907989E-003   1.75823404085874      -0.320037296754092     
  0.924488592624786      -0.993209580716171       7.142818004112941E-002
 -0.138261907716639       0.113632188760679       0.524891803377358     
  0.188943800003461        2.29120333029492       0.765977893097578     
   1.03998785009103       -1.38061173180756       -1.22398897194592     
 -0.986049782030308       2.462309170203029E-002   1.80482651014362     
  -1.12049368194315        1.19274044065847      -0.295790256017586     
  0.326330679225437      -0.345600361989816       -1.12793258581237     
 -0.226498925565163      -4.717203516366456E-002 -0.143206043134265     
  0.146707796784691       0.374291724356780      -0.155107873733476     
 -0.462479244394594       0.160737375714048      -0.332264000948721     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.93347319648263       0.644152470269461       -19.2424640454395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.05429638666349       -30.4808379669317        34.0440300979624     
**************************************************
     Configuration num.   1180
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.408762872418400E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98050170007251      -0.194648681292211      -0.595667371961599     
  5.053278633357135E-002   8.05318416491464       0.349026699530430     
 -3.841425062434219E-002 -4.391478140542336E-002   8.17257444470530     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.98593777051879        5.68403040128348        6.35255014494341     
   2.13564720296645        5.84525162398781        6.50552724850513     
   6.21907291525366        2.10669383407168        6.23678588891875     
   5.73428667920828        6.46885854733797        2.01757232485220     
   2.02053585715812        2.13137643177817        6.40004713700128     
   1.82232315528676        6.50580474182764        2.61274677772476     
   5.49346791291801        2.19610907065995        2.19187374421081     
   1.66563027460940        2.09493316638399        2.25991946590776     
   7.88299208915369        7.84518787991100      -5.836409043616859E-002
   3.85824730570372       0.221981439330708      -8.597724337433330E-002
   7.89811739670645        3.96735397109618       0.347931422908634     
   3.84667127264096        4.20711800631828       0.416548014761136     
   7.68905752412667      -7.642147662664464E-002   3.92719553932076     
   3.75977654320306       7.776518709194079E-002   4.32670643935078     
   7.72297648444047        3.93998784605225        3.85294985093811     
   3.77817313474418        4.20548454257323        4.23870343141490     
   7.29397026561478        7.79946445212510        6.25847706727866     
   7.34946607169100        5.98241977269878       0.130597186505167     
   5.54269672114619       0.605986505534914       0.516472213828447     
   4.25698014966917       0.476167402286186        6.14353832041615     
   4.28308021548164        6.25626020017934        8.12064093646433     
   2.05461570901098        7.89209687564127        7.94071003913152     
  0.120027916014214        4.61742420373421        6.49894463387190     
  3.692766284372422E-002   1.98612621684309       0.246511965352968     
   6.10673370085725        3.71989464304135      -0.261142866303301     
   3.48801886021465        4.00480945990255        6.73734593237211     
   3.28711769985795        2.19809303417458       0.654925198421126     
   1.79377271316194        4.44886789736052        1.04778414628535     
  0.118224329242727       0.281918567738381        2.17175240339575     
   7.48749282431994        5.69537214663739        3.47723091877672     
   5.60505545602756       0.401954061601879        3.63851073278831     
   3.53014833282554        7.88100645912417        2.44364914464253     
   3.89244575973249        5.96890206002276        4.50213833710747     
   1.70187498820520       9.759173128362217E-002   4.79481207594481     
   7.72613299623388        3.24286131081202        2.05551275270672     
  0.150527063171975        2.18716710539204        5.03219581795415     
   5.66337160731391        3.87676832701609        4.76834931185398     
   4.47733451001842        4.43276772644462        2.16861788934996     
   3.44345495096995        2.16974166607570        3.97975862232205     
   1.88777306228455        4.48498652720380        4.23939434550043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.229781974900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.166903092650918       0.375089537779402      -0.608781608462871     
  -1.13609354048030        1.56993662046102      -8.524084813909177E-002
 -0.334878516040490       -1.47328021720514      -0.474878919487095     
 -3.733980801750338E-002  0.348152744587022       0.760644587194971     
 -0.462938577844778       -1.08300052740182      -0.275717516673518     
 -0.641396876102520       -1.88326916686506       0.445160551998702     
 -0.249365620944291      -0.407732610750222      -0.228566964361015     
  0.339036226345062      -4.075953825833378E-002   1.07743552608468     
  0.336035022287911        1.66354168491379       0.143691840246269     
  -1.36985757608462      -0.166462073231675       0.191242621577701     
 -0.412709657317235        1.05770789448534       -2.60812458161794     
 -7.418722167892979E-002 -0.117616979347955      -0.324970176117572     
  8.703404032625553E-002  0.715739611386296       0.104600446235226     
  7.676986076567545E-002  0.938170604602376      -0.859750989945499     
   1.60498472564983      -0.910476133392733        2.43515639398426     
  3.513148199699884E-002  -2.81592152975763      -0.400987978075882     
 -9.762291600952616E-002 -0.564678616725966       0.361254133278926     
  0.762806926170982       0.646124477667388       0.992811941200907     
   1.01743195095350      -0.407404875398502      -0.648444473318794     
 -0.147997458550886       0.494590202243274       6.911574697098059E-002
 -0.230867914522888       -1.31544270476312       0.421917852901990     
 -0.425076438132474      -0.135835775191718       0.909366848988053     
  0.107962006652248      -0.382008566891855      -0.113102727882436     
   1.08489241096035       7.659399959962500E-002  -1.18208265029473     
 -0.904866611041886       0.340565623656501       0.835684230867673     
  1.302519387933158E-002 -0.348072744785148      -0.409378297372918     
   1.19599055111958       0.456831497432610      -0.916154719296128     
 -7.779277093547411E-002  0.646373181758381       6.752112705923794E-003
  0.271054811167289       -1.40054989725740       0.477712839268197     
 -0.100080500477805        2.05110302299686      -0.394642327077454     
   1.17466496281149       -1.01937861423003       0.319779670894765     
 -0.315769399209241       0.148428164597594       0.380900557476334     
  0.441541709137812        3.12442599084796        1.03422000011883     
   1.04407719557607       -1.35391411363880       -1.11990180254678     
  -1.11846036256247      -1.977030746774583E-002  0.967764902476386     
  -1.24171861997136       0.947638500450278      -0.465770880137840     
  0.302896943377287      -0.357501315255621      -0.851381309188480     
 -0.103163530483378      -4.995004809160881E-002  0.155065422587884     
  0.206109403027486       0.612649907195130      -7.080737523573477E-002
 -0.431645737739008       4.020089697921213E-002 -8.689763707281342E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.44526865735666        8.14335811882997       -17.5459848756547     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.77943778133255       -31.9782119504734        35.7160585469303     
**************************************************
     Configuration num.   1181
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.408762872418400E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97485853021835      -0.182246210722285      -0.602545591265695     
  5.036689238706323E-002   8.04547287449340       0.373878313174449     
 -3.842973322890871E-002 -4.393248096181121E-002   8.17586834570013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97703133302395        5.66544566911732        6.36788325733623     
   2.12696511666768        5.83961141340951        6.51870213669060     
   6.18547224234017        2.10713787082208        6.24054049410452     
   5.75088180794202        6.47523624578483        2.04410977393979     
   2.01503010107998        2.15855939061812        6.41624390767228     
   1.80356150059296        6.50544237137830        2.63869516823257     
   5.49343725794703        2.19747596654098        2.18588703293940     
   1.64595127248710        2.10699869049651        2.26328515123965     
   7.87280442973710        7.86461420962697      -6.839646307090719E-003
   3.84219416019725       0.211358303474752      -8.196735979570194E-002
   7.90483628987303        3.98245297412408       0.337993405360176     
   3.87112507739647        4.22308079686708       0.451595292507632     
   7.68906679397259      -2.747508235916126E-002   3.93234813703456     
   3.74699776961374       7.601348890757879E-002   4.29906461342392     
   7.74347542889463        3.92470041428401        3.85292383709679     
   3.75905239374956        4.22249123176279        4.23448380384325     
   7.29851028976563        7.76786533458204        6.28868654235244     
   7.34176468444230        5.95807625177972       0.130509520678667     
   5.50753103793080       0.572982588321695       0.535398104950851     
   4.28588807994902       0.446491829778059        6.16030031616465     
   4.31450875822199        6.34198865159186      -2.035215045771764E-004
   2.05187807371746        7.85855204970338        7.94626367108821     
  0.165858227099533        4.60580589353675        6.52567964300370     
   7.98500613862799        1.79874075006241      -0.401461081321790     
   6.05262176720641        3.73584481027278      -0.228053882612086     
   3.56919530504289        3.98929041085417        6.77477782987782     
   3.25637964844144        2.16172567182085       0.644483658112767     
   1.83284883713128        4.43827852100122        1.11175593922253     
  0.136999832181232       0.236254357468232        2.22747003134272     
   7.50415559480369        5.68615766622296        3.45710343864318     
   5.58946029664316       0.396252573997411        3.59838989703439     
   3.53095578015761        7.87330423171394        2.54343157343526     
   3.84267513459508        5.98198697854056        4.50678121205493     
   1.73058298272901       9.565795368942306E-002   4.77036265367650     
   7.71846494163381        3.24302715833533        2.10072848661716     
  0.136826450595079        2.24849938337717        5.08777642160417     
   5.68494995212339        3.87934962671412        4.71608628801203     
   4.48063210690240        4.43357965093509        2.16922374946330     
   3.42650084549812        2.18932052068418        3.97288664064983     
   1.86375720944330        4.49844030473674        4.21586546225175     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.291105478995     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.168592272054940       0.576618756304431      -0.619397573037660     
 -0.811268505997328        1.62120687899869      -7.478825081350148E-002
 -0.511314189691886       -1.37290569439940      -0.621196118770517     
 -0.136646038236321       0.242297715119752       0.933754826107551     
 -0.232650189301308       -1.22814943514126      -0.255763251211897     
 -0.415081101426299       -1.97605832409629       0.580172898956455     
 -0.420719552307028      -0.383696632774911      -7.220581628366478E-002
  0.818980908994075      -0.256900237373130        1.22280541155689     
  0.162226218482630        1.02870770721071      -0.411082980276568     
  -1.56556293184769      -8.931140586786507E-002 -1.779651280047391E-002
 -0.655532095021401       0.834734886813169       -2.03666119315990     
 -0.304057580363710      -0.237248467284933      -0.816731824891389     
  8.590982151299170E-002  0.409432483610561       0.109314457754588     
  0.141116055791158        1.05833384492413      -0.644727795230404     
   1.32410501237185      -0.103976237460674        2.75064113924985     
  0.248386962246160       -3.05121248636841      -0.539987165990627     
 -0.102637009710413      -0.330090813604794       0.395021643987764     
  0.892689408450362       0.938057949149606        1.11237959464693     
   1.52649624057158      -7.699751279412274E-002 -0.560428130707391     
 -0.290204873504473       0.561437288885256      -0.290222930656476     
 -0.189207657099902       -1.56375751602704       0.261093879430752     
 -0.508557875107734       2.684608853246464E-002   1.02630000167178     
 -0.116358114502051      -0.387609649249082       1.805096040204628E-002
   1.17756609601103       0.201555779327632      -0.580320514072153     
 -0.345937520093173       0.206878258287454       0.789218094327980     
 -0.423992684096951      -4.634975023250446E-002 -0.702463197577869     
   1.16283924227441       0.354563289163372      -0.902181814028724     
 -0.411165746374686       0.519378958660094      -0.361549681471966     
 -3.580533556128478E-002 -0.772194424183864      -3.851553336054232E-002
 -6.891710252427187E-002   1.73201370760676      -0.245895549120573     
   1.25885434034907      -0.909394767659013       0.564954485529054     
 -0.485445465891833       0.255384439948444       0.146287087455793     
  0.582072176318289        2.87649433750876        1.19204130937291     
  0.904659606209265       -1.13054126363058      -0.892828121776321     
  -1.09853031101069      -7.301030948437712E-002 -0.189374450663903     
  -1.09505579056610       0.312668327492201      -0.492633320217302     
  0.241999525116693      -0.308909252141161      -0.566623978190481     
  8.027080105710403E-003 -1.130249819677097E-002  0.606941832457551     
  0.230285412214242       0.665368806652126       1.510008989007681E-002
 -0.356598744010561      -0.132483865998530       0.168394450563686     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.72299874277325        12.4364232260883       -17.3613315409674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.46967475515985       -32.9385315972642        39.1156298941288     
**************************************************
     Configuration num.   1182
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.408762872418400E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95961643811213      -0.158474677173490      -0.605652901029820     
  5.008797472039725E-002   8.03422005986128       0.418038335123392     
 -3.844848594535307E-002 -4.395391887687779E-002   8.17985795811034     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95140133918912        5.63123109651811        6.39892388194365     
   2.10048494282801        5.84082878187199        6.54217845115347     
   6.10847547717754        2.10235756979527        6.24801715525093     
   5.78069093032368        6.49292384580370        2.10590238330586     
   1.99687888793029        2.20989128098982        6.44776375813828     
   1.76110873229248        6.49480768165424        2.69269694471460     
   5.49144368229470        2.20109270160926        2.17435922002252     
   1.60883716060598        2.13181808669362        2.27679596150536     
   7.79302736649920      -0.113660063874738      -0.313782316462531     
   3.78701028210382       0.189741729806867      -6.899864234096950E-002
   7.90491988317088        4.02313927688163       0.289695301863607     
   3.92023096018075        4.26111694765582       0.506116815175332     
   7.68723574512339       8.206808588761801E-002   3.95570192055613     
   3.72706240157914       8.055168536177892E-002   4.23629737465158     
   7.79576060986625        3.89774554160917        3.89473454681493     
   3.72942739074272        4.21344662228407        4.21511397872974     
   7.28679495759597        7.68400990301903        6.39180868942148     
   7.37188769836023        5.97397264264262       0.189301028307673     
   5.51376836070813       0.496132674439039       0.559661402169251     
   4.33045395191937       0.410383695077971        6.18444473244371     
   4.28999531926889        6.36324423605618       0.119590006699958     
   1.99968395162611        7.78996557535056        7.99437478327359     
  0.252209164155540        4.55241447268013        6.57289948447764     
 -2.503381389097616E-002   1.91687148223797        8.26622834302217     
   5.94261878170334        3.77000023240329      -0.113995664420036     
   3.71570072123208        3.95144899173337        6.80614389348251     
   3.26034728266309        2.08032393321803       0.579815567018594     
   1.88492441489090        4.45903094524705        1.22557470732234     
  0.173343191789804       0.113489851380811        2.32596168539589     
   7.53317422671442        5.74723192425945        3.41470126960506     
   5.61522243398874       0.342443204245751        3.53730078205073     
   3.51275074646578        7.88235908588001        2.74936829496238     
   3.76782370996672        6.10661372425531        4.57585203902617     
   1.82805619533731       4.217580537694033E-002   4.68540456648530     
   7.64068574955858        3.23871246019243        2.17604682700264     
  4.835844324448608E-002   2.37590453453724        5.19188648686723     
   5.72917107607226        3.87730067237778        4.57842862692754     
   4.48576387136283        4.43846088789407        2.22555237186541     
   3.40487768865976        2.29121722346688        3.95869015528129     
   1.81786659980833        4.53162196793210        4.17528850921107     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.355709983371     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.156366492795289        1.11111705325358      -0.335216530493005     
 -4.347135315712473E-003   2.00224462530700       2.601242759486684E-002
 -0.973658840102409       -1.15798713748379      -0.482659400247538     
 -0.284504109685980      -0.120676660244426        1.15458971885251     
  0.268352459361359       -1.44630895664701       0.146255887341710     
  8.796306581403786E-002  -2.19486755791013       0.551914105596733     
 -0.689709333274539      -0.442256686246875       1.393830008815793E-002
   1.53095503671866      -0.481127928503736       0.784572715242629     
 -9.796352257184894E-002 -0.364547643184152       -1.14505879894157     
 -0.699074575448271       0.144729456972594      -0.123629628924981     
 -0.716649186944762       0.571792638098330      -0.774558623173289     
 -0.532746001385997      -0.200724617841025       -1.08414650215988     
  0.105978062345914      -0.423673316776922       0.186002634179471     
  0.815256808197047       0.959916087409304       8.876821567224386E-003
  9.773438329237211E-002   3.08144690913917        1.78620277238216     
  0.721761891225652      -0.618043665072590      -0.252384272229064     
 -6.682673634379840E-002  0.278369359858360      -9.939538133042913E-002
  0.628310628110225       0.758467706799084       0.845053092428523     
   1.13335771178603       0.562850281348069      -0.669720264881648     
 -0.585663375533470       0.684506597500666       -1.24786842599289     
 -0.233828635564018       -1.94944378215231      -0.218498297827719     
 -0.240178974489954       0.380459878595395       0.998459595650959     
 -0.604304814968664      -0.347870118620976       0.145523756052622     
   1.22502981117126       0.786370749135431       0.406041609006789     
  0.595289620190009      -5.342854928199944E-002  0.238949954262253     
  -1.20154739650995       0.353078336230612       -1.05808133847971     
  0.322027178063281       0.456991622924690      -0.280211180609124     
 -0.550974690563755      -0.126927393632812       -1.10955122757592     
 -0.546472766546414        1.29426256486238      -0.883504358993487     
  0.404072165890304      -3.917888328881994E-002  0.735100175570255     
  0.949344870764684      -0.319136417011176       0.916216879191014     
 -0.618061455908902       0.800667714227338      -0.433108897682107     
  0.742452592151331       1.031041068644694E-002   1.19961354088508     
 -0.197456907000562      -0.232435690138128      -0.139879503541934     
 -0.422039144034164      -0.230510879023399       -1.20584627165865     
 -0.161591129652538       -2.05874768160501      -0.251686223324475     
  0.252946725166527      -0.244590811506690       0.263694077531202     
 -0.162343285242299      -2.476986806059944E-002  0.541093129958685     
  0.113944999943649      -0.387953292214013       0.150186131789190     
 -0.216194588253261      -0.770755929040291       0.684486651790316     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.59515456002110        13.7576042299283       -18.9063368261635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2395137471737       -40.1154597845512        42.6251614519979     
**************************************************
     Configuration num.   1183
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.419959466697960E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95433249776662      -0.150569732000195      -0.605953035167034     
  4.997852299682796E-002   8.02931318697715       0.434685663918010     
 -3.845315449605512E-002 -4.395925591665845E-002   8.18085118530021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93962751858539        5.61785100278103        6.40881120788360     
   2.08842834172420        5.84688416140447        6.55036472631959     
   6.07260157777920        2.09476530276608        6.24736305915284     
   5.79401849317064        6.49914229086618        2.13614775072298     
   1.99067223278327        2.22764812818646        6.46136631545474     
   1.74320940486372        6.48285668084372        2.71494926375409     
   5.48980571028067        2.20074431911141        2.16770129202124     
   1.59642080159653        2.14196753748899        2.28289964233526     
   7.78050871492713      -8.610905041583050E-002 -0.289810847808123     
   3.75859841812468       0.180361101659907      -6.091341524998667E-002
   7.90164270474462        4.04101393749159       0.263600721514281     
   3.94034965659050        4.27647372834507       0.517703918584115     
   7.68777100050267       0.127048555879862        3.96807791692942     
   3.72471124871812       8.634997472602857E-002   4.21165562464048     
   7.82062260721188        3.89815871858421        3.92530842727985     
   3.72357314881651        4.19699138010182        4.20179962180831     
   7.27260284288943        7.64340650655390        6.45388913619952     
   7.40686124079837        6.00779839389657       0.238708967147781     
   5.54732730469674       0.462517670747153       0.558384877439226     
   4.33511434007529       0.406757805432983        6.16855578174742     
   4.27377430524169        6.33307478592454       0.167490604204848     
   1.96451866342650        7.76635309428818        8.03169140767875     
  0.279008529467090        4.51554890899880        6.59263980905960     
  3.545526621274363E-003   1.91429459703778        8.22528971932106     
   5.91544997505348        3.78005286965194      -5.845295778361843E-002
   3.75490662511163        3.93945887704754        6.79829209468119     
   3.27959037452575        2.04514356223844       0.537683066716486     
   1.88258915301211        4.47247360712607        1.25681746463338     
  0.171001041937004       7.766666201185980E-002   2.34661258304346     
   7.55374847164879        5.78631740124328        3.41121051475103     
   5.64888660291536       0.308584415846684        3.53249119989744     
   3.49250625933726        7.90355544975491        2.82378394022619     
   3.75681660241963        6.16407250859630        4.63346562136631     
   1.87868404213558       5.800655407031615E-003   4.63898946616674     
   7.58918374967451        3.22877550902622        2.18266967083600     
 -2.595468147214850E-003   2.39096203591764        5.23540281030151     
   5.74601171552970        3.86770997056259        4.51632388587878     
   4.48949698012573        4.44358254873330        2.27429873531687     
   3.40160854009911        2.34028638945115        3.95693034344729     
   1.80803170204912        4.53424728992032        4.16661973710051     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.127482769734     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.114415870165527        1.30967624049765      -0.199935168853122     
  0.231850043692185        2.13465376645044       8.796016077770870E-002
 -0.990259979852352       -1.10358505770314      -0.315391774285110     
 -0.300761413825155      -0.313254547183471        1.16620823737487     
  0.326186888900087       -1.47542733483365       0.267228566142758     
  0.225454517541113       -2.10681601714368       0.409207152328705     
 -0.728027361699489      -0.553048418713178       8.464572382391619E-002
   1.54169299358575      -0.478566301461116       0.558361579042726     
 -0.158380040098450      -0.711292042227971       -1.20660521775848     
 -5.343438477611098E-002 -5.982038809492105E-002 -0.177881201935087     
 -0.684220605847126       0.512036993720633      -0.390662242917478     
 -0.541042859468622      -0.147501542269565      -0.717796718196382     
  0.163833582670262      -0.708284100823342       0.229871458399110     
   1.24209144031866       0.822956838792136       0.590881516115487     
 -0.543942402072876        3.55144681829994       0.912753116696616     
  0.908128373075631       0.499160136212623       6.683447097556384E-002
 -6.529898228373829E-002  0.486935635214232      -0.516815828972560     
  0.364284889509680       0.269086837080706       0.642303898209616     
  0.547593982634765       0.805150963499047      -0.795345575523591     
 -0.673275612407720       0.687535417634932       -1.21190971942205     
 -0.286587701310327       -1.60749128117353      -0.423365195472398     
  4.892231031322673E-002  0.444279132639491       0.883839628642299     
 -0.694361472512466      -0.208511130379868       0.202483401362024     
   1.07903807796903       0.987149644017475       0.601747702092369     
  0.838035936476225      -6.713324282765334E-002 -7.182608369689124E-002
  -1.30961554790507       0.466456501618516      -0.933819499625571     
 -2.502682039533357E-002  0.631429244687727       2.592370897229076E-002
 -0.427132566333812      -0.462149754490769       -1.29481451014122     
 -0.548203423382629        2.03664086851858      -0.999476085033673     
  0.596044759027032      -0.651757315735123        1.17786905240733     
  0.547196087426151      -8.351764143584090E-003  0.873855803017621     
 -0.519608460001319       0.932578093985672       -1.10740153145323     
  0.873463867616353      -0.887172292310007        1.08382165786788     
 -0.945640723140754       0.166684462944136       0.271642331165195     
  0.177573405839914      -0.115921917439298      -0.923473827656954     
  0.245229635643949       -2.63388058850668      -0.266872280449085     
  0.204534391536762      -0.170462462138123       0.712143209145824     
 -0.421774611184165      -5.763990608210837E-002 -0.258388369158875     
 -3.440645042556775E-002  -1.24761806184367       8.761241217772738E-002
 -9.405009304893300E-002 -0.986544223401264       0.850646496342391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.25343887500962        15.1644828456425       -19.2953154083213     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.4650783002148       -42.9616505332730        41.2171369845153     
**************************************************
     Configuration num.   1184
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.419959466697960E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95117384820998      -0.142576155018122      -0.607323950127433     
  4.989961172717632E-002   8.02647145110330       0.447654056597498     
 -3.846589352551250E-002 -4.397381904582084E-002   8.18356139478927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93014708003756        5.60990025350959        6.41695760392652     
   2.07704458878721        5.85877718535436        6.55655491545618     
   6.03688612422687        2.08747645344336        6.24571238405810     
   5.80746964662823        6.50556061604740        2.16532730021209     
   1.98618990014140        2.24253762108991        6.47525893651658     
   1.72608393689613        6.46780633515106        2.73388275766921     
   5.48967958246770        2.20117583603524        2.15898216381834     
   1.58719584652229        2.15178595954569        2.29069213446516     
   7.77065105407853      -5.939738393708634E-002 -0.272594846407236     
   3.73396301941683       0.170379689647980      -5.273476544334305E-002
   7.89397765009774        4.05997805765453       0.232456994418765     
   3.95739307365281        4.29235941730125       0.521219685561472     
   7.68885060110328       0.167326885176042        3.98342026878868     
   3.72961611591982       9.447168792017183E-002   4.19481690390198     
   7.84390857988546        3.91490576403288        3.95627036640540     
   3.72313106230358        4.18540856757128        4.18926656773894     
   7.25548786596753        7.60628401200168        6.50885496627377     
   7.44819877476186        6.04847737557339       0.291024437365517     
   5.58815458289340       0.437137185616917       0.542452009933821     
   4.33039550004867       0.411693874813442        6.13186842253894     
   4.25466434091604        6.29044104877340       0.208945689068524     
   1.92646390336010        7.75339268151516        8.08038490990841     
  0.298461443028467        4.47570671498081        6.61240265278487     
  4.595385884199035E-002   1.92327656252789        8.19554955188751     
   5.90854855744187        3.78692796911062      -7.844170919189691E-003
   3.77809427767412        3.93545968922721        6.77862012384621     
   3.30185191448029        2.01454867516112       0.499050653960833     
   1.86819132125295        4.47970219657344        1.27150380605683     
  0.158082758122281       6.782174259021850E-002   2.34447255672635     
   7.57908288564917        5.81690841915790        3.42079944282897     
   5.68413803465749       0.275735191542276        3.54140706577220     
   3.46666659852719        7.93695592089291        2.87245639757285     
   3.76615003534133        6.20039123176619        4.70688784568511     
   1.92127118655405      -2.744857191151303E-002   4.59938463337661     
   7.53959866814770        3.21823681841524        2.16898857258768     
   7.89741124540812        2.22358900875080        4.66435406018274     
   5.76149312668940        3.85345513690655        4.45998495342079     
   4.48440714731904        4.44666356400392        2.32954799318096     
   3.39983985449604        2.37397502042811        3.95637861773542     
   1.80101930313641        4.52566942853962        4.16755796063443     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.970004509880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.105858970298426        1.48048416734490      -0.124003045568135     
  0.334875236278884        2.19356238937461       0.213414101088344     
 -0.842851134800549       -1.08306769969723      -0.156862694326565     
 -0.309720353218913      -0.430122767176110        1.06699719167699     
  0.261162495948593       -1.47254020616003       0.357527517532641     
  0.251779923551076       -1.80815608118417       0.214539743283142     
 -0.730031045478140      -0.667550091917967       0.165124039602462     
   1.40211739746374      -0.449346530323626       0.336160788657785     
 -0.145948555375708      -0.787351168936042       -1.22512267585188     
  0.413356997111963      -0.320758456629382      -0.228941538529936     
 -0.552232942133912       0.415747871355678      -2.972097023980659E-002
 -0.595232778406489      -0.231924976680684      -0.309315008471479     
  0.243478323543949      -0.901487415321825       0.244776423881492     
   1.56564619207205       0.599029472361672        1.19541762636966     
  -1.16700853979545        2.79377524436445       0.316830299078025     
   1.01381233602693        1.12335073057183       0.477985739235222     
 -7.221919237042798E-002  0.618852569962828      -0.878749917325129     
  0.109283265928496      -0.355787496389563       0.524014728699275     
  1.774714474453187E-002  0.922792719753540      -0.823291151688147     
 -0.728315322939828       0.646055933170496      -0.977711774646349     
 -0.284860673220391       -1.00523632397508      -0.591458536195261     
  0.373409171911403       0.390148840039336       0.692499139996881     
 -0.682004512089284      -3.810674223463542E-003  0.304960445545280     
  0.805491986749186        1.04314259827600       0.691255622120587     
  0.899618748897861      -2.235137855282047E-002 -0.416300877359873     
  -1.25364940492318       0.544848555237549      -0.674517064120184     
 -0.225775232691464       0.850140275306925       0.227206681665356     
 -0.350539847261269      -0.681980644513022       -1.36890523657449     
 -0.357626343880254        2.32516315347096      -0.846689662788847     
  0.687814937816577      -0.953695691746846        1.45788953721438     
  7.181717710202840E-002  0.216942163393278       0.677752786284642     
 -0.365392351637331       0.821174020966354       -1.70270311721934     
  0.968201030036044       -1.19641900284468       0.828321473599734     
  -1.59157773203423       0.423489874284039       0.610255836596748     
  0.822185960720707       0.102775836216639      -0.540853413418083     
  0.555774883956697       -2.21777608917329      -0.543407619165851     
  2.331089749092253E-002 -4.074135349558193E-002   1.12041513943330     
 -0.571963670048598       2.081789254854150E-002  -1.24653774124518     
 -0.143204990667619       -1.91749448926950       4.380304615570949E-002
  0.251490653141914       -1.01052861551644       0.904470737559551     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.12974197448038        11.4732977152597       -19.1426948072946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0916440809112       -43.7515515755990        38.6669895555751     
**************************************************
     Configuration num.   1185
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.419959466697960E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94880068512311      -0.134773616202600      -0.606197401270204     
  4.983785072709737E-002   8.02377399119240       0.457146830684813     
 -3.847688798316749E-002 -4.398638779822377E-002   8.18590044923401     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92123720865375        5.60398610024673        6.42323999295559     
   2.06573406592784        5.87408693065287        6.55994585567525     
   5.99872784736463        2.07829188455170        6.24437837061159     
   5.82205774582760        6.51020415960022        2.19541612627234     
   1.98283097598025        2.25550016839587        6.49031150430980     
   1.70923666378624        6.45012104554175        2.75055932477923     
   5.49074690396080        2.20070865789753        2.15132355355574     
   1.58118096783629        2.15983095051650        2.29814518707469     
   7.76004839728746      -3.718580882168122E-002 -0.259032536866207     
   3.71104540678792       0.154530242389907      -4.448750772827251E-002
   7.88268669913493        4.08085498909394       0.202346499892781     
   3.97162895015068        4.30863156154218       0.519581221872580     
   7.69074412079356       0.201509920279331        4.00063269547468     
   3.74417801246279       0.104707625821399        4.18762394110485     
   7.86284051744179        3.94506070684619        3.98953500852231     
   3.72628711131824        4.18050612091931        4.18103035144727     
   7.23708026823091        7.57344179703399        6.55259052951203     
   7.49146525932446        6.08604154695998       0.349660955898765     
   5.63280152068482       0.418188532911899       0.516221580750237     
   4.31022297240368       0.429947944742185        6.08267988550196     
   4.23063321871884        6.24456447339400       0.246610898817697     
   1.89386153122995        7.74578423868367        8.13722169091290     
  0.309230750556864        4.43390118041531        6.63094066430948     
  9.824003004024719E-002   1.94260394058590        8.17573227968566     
   5.91606516147036        3.79215076372778       3.920219871277116E-002
   3.78414108929627        3.93650397132983        6.75082186990163     
   3.31714072774678        1.99219276702708       0.464982406248163     
   1.84974228330132        4.48135471094132        1.26730351668463     
  0.129464614844165       8.804379516023858E-002   2.32522108157504     
   7.61514124603763        5.83309279093472        3.44957796803695     
   5.71757088925279       0.249218953987775        3.56126665866781     
   3.38562942489871      -4.431440835230840E-002   2.42580550262474     
   3.79716394249240        6.20458439496067        4.78970219697504     
   1.94068662121843      -5.424597712031295E-002   4.56695337324382     
   7.49897110334351        3.21258642807131        2.14943553063407     
   7.85165086340390        2.17597542069251        4.68595848618365     
   5.77852075835622        3.83780424545243        4.41921088597045     
   4.47153169206393        4.45015862128977        2.37372787612401     
   3.40101944716868        2.38775042373573        3.95383788392294     
   1.80261154105116        4.50522884638202        4.18132921413569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.053661606784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.128585728885077        1.56360435374065      -0.167725886566031     
  0.323316455947364        2.14620534363553       0.305104576971439     
 -0.511093699798631       -1.00062084790578      -5.144683355994000E-002
 -0.270734245290143      -0.464568747220741       0.954081297819817     
  0.105641047154468       -1.44346052757280       0.350436686165129     
  0.207527495297731       -1.30689012564599       2.623894763281102E-002
 -0.700051724407297      -0.749403336384738       0.247802427487347     
   1.20343201516565      -0.447788376246201       0.171207324632525     
 -7.301583753664495E-002 -0.556483394386856       -1.23407689024720     
  0.729035862067958      -0.402046647331732      -0.164333359219686     
 -0.304248282469562       0.225020507091344       0.332296277580795     
 -0.763516420445458      -0.525496869968098      -4.765029754462160E-002
  0.385226230860440       -1.09866932338301       0.199522763115318     
   1.44924805881841       0.434898459234224        1.27381480158245     
  -1.66056810094178        1.48713857070615       1.017049476097468E-002
   1.00375980555914        1.27276713927555       0.948663070920970     
 -8.506314388723796E-002  0.666980390873216       -1.11392566196574     
 -0.115156950159787      -0.981279049770458       0.459366637577580     
 -0.536630313799902       0.910773091472451      -0.800496623715543     
 -0.713803875151585       0.547683498088857      -0.485216554431334     
 -0.182927657166957      -0.333064515266941      -0.743021396613098     
  0.666106759152519       0.255825781819122       0.447188921456999     
 -0.597541480597797       0.244745398120028       0.460849074659750     
  0.428571833393372       0.935104633243725       0.734754161776417     
  0.803209541029765       5.171282711529045E-002 -0.816343113224544     
  -1.05307740105385       0.594520140541945      -0.305718561085534     
 -0.223104386023297        1.05578649805072       0.308023395506873     
 -0.361278499584632      -0.756286104237228       -1.33808368545846     
  8.844339638191871E-003   2.13251645346188      -0.478658917105032     
  0.560075967732350      -0.898778404350339        1.51404686881411     
 -0.355333683961633       0.319132730303103       0.410075497365099     
 -0.147722835181476       0.511913874631910       -1.77175124455109     
  0.990735918448822       -1.21824221460544       0.454439344304328     
  -1.92087663266358       0.476453934808978       0.818434404173249     
   1.35637943950409       0.325351888483060      -0.298270578746306     
  0.787556120900991       -1.19978689963130      -0.805697735130110     
 -5.020596596301322E-002  8.343622388116477E-002   1.41174209492958     
 -0.561468973618796       0.156925688978511       -2.06564172965407     
 -0.123304061418127       -2.13526170772132       1.442305499728059E-002
  0.418072910292917      -0.894443912693644       0.848590151282134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.34766170986423        5.41681538747488       -20.1968981609768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3429244966384       -42.8250273380269        36.3293512602841     
**************************************************
     Configuration num.   1186
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.419959466697960E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94692632582809      -0.127991498887393      -0.603510362928631     
  4.978447607447976E-002   8.02095847981907       0.464678224873024     
 -3.849410596406434E-002 -4.400607121922028E-002   8.18956354895309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91216889078277        5.59912252631284        6.42813877462028     
   2.05624698107358        5.89335291576417        6.56339954172184     
   5.96302226768245        2.06749650005377        6.24521283628672     
   5.83510312368235        6.51309395773590        2.22814244648068     
   1.97952540278378        2.26513743803981        6.50746940582726     
   1.69351314748360        6.43032708326809        2.76684240297607     
   5.49056100706188        2.19908269203253        2.14517812772767     
   1.57755531894105        2.16927242403980        2.30623156969329     
   7.74944029737771      -1.954481695718652E-002 -0.249797814710773     
   3.69066025117717       0.134926556387805      -3.536414795426540E-002
   7.87041837276957        4.10135016897435       0.172475647785294     
   3.98140536589728        4.31982885093285       0.517224789392853     
   7.69379089541232       0.227084676074819        4.02318804788952     
   3.76998673615611       0.117442078916655        4.18889585835091     
   7.87612154808073        3.98173341287650        4.02439086493930     
   3.73488869739330        4.18033589236010        4.17689139899088     
   7.22043558749456        7.54893199442564        6.58685950352720     
   7.53644434121155        6.11215950992445       0.413078532895648     
   5.67600851331105       0.406123568517544       0.477663303090369     
   4.27841288913519       0.455570209347211        6.03336180877258     
   4.20225914061509        6.20424820114313       0.275005943745556     
   1.87198371189157        7.74530325692426        8.20776977519330     
  0.314870567583472        4.39743296041215        6.65350740652263     
  0.154830313244582        1.97247525024048        8.16808054715892     
   5.93576417643671        3.79550574962169       7.553057169431907E-002
   3.77248768935844        3.94591772059864        6.71919648014353     
   3.32775923796737        1.98653023838137       0.435025384180514     
   1.82159232689636        4.47310843400123        1.24426132376738     
  9.941993945160681E-002  0.140026978854825        2.29567757939083     
   7.65867985038489        5.84057919782701        3.50005880429789     
   5.74009616020462       0.225274695839953        3.58806624791346     
   3.34919279350158       2.482026984314618E-003   2.39507858843632     
   3.84653275419484        6.17629352028300        4.88214444596260     
   1.97694972133070        7.94359204140238        5.01405311862910     
   7.47727858797612        3.21207052804048        2.13500799577328     
   7.81904557059841        2.11175677851747        4.69601999253133     
   5.80096085465586        3.82281954777996        4.39782210550828     
   4.44881071182652        4.45135003680078        2.39571796755489     
   3.40358046213406        2.37983638810012        3.94415847202371     
   1.80865085833807        4.47207565899537        4.20818373800887     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.366084074776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.177904307246085        1.53736910830755      -0.228833182726875     
  0.256508253137910        1.96665990835130       0.400095583891434     
 -0.113543301316343      -0.856305414153682       4.840794064238652E-002
 -0.155221026766171      -0.441547652732486       0.722482617766679     
 -3.518392140635318E-002  -1.35369343762263       0.327817627492337     
  0.122205011876448      -0.755835517320124      -0.222253909159960     
 -0.524826048719116      -0.726985082622511       0.249877525054290     
  0.997094775335874      -0.469374935828330      -1.666765481288948E-002
  6.344173639086283E-002 -0.191843778208138       -1.24133058013794     
  0.902248908413498      -0.223629598549288       5.586423259436217E-002
  5.455684429124075E-002 -5.366666898594660E-002  0.647941003720034     
  -1.00751646958194      -0.950020178866028      -8.124239555756914E-002
  0.518038055229875       -1.42775205877334       3.938791304953789E-002
  0.646916309401432       0.267752309528607       0.719878946401357     
  -1.91972187149032       0.228085172145557      -0.182771289714984     
  0.884544482864860       0.968882842104462        1.39555269711563     
 -8.660413715723547E-002  0.649553881780510       -1.22329907021664     
 -0.321602915504292       -1.36779360983909       0.452740201321753     
  -1.05275984799169       0.785970298827180      -0.649459052338073     
 -0.613345927493402       0.444507111767608       8.483502833509483E-002
  4.269189942635365E-003  0.307523933503915      -0.821279083288383     
  0.816475154465778       6.854416800067464E-002  0.147254787257260     
 -0.515592323212425       0.459183172606033       0.550131615338878     
  1.445123147116315E-004  0.676347094706367       0.732722319056963     
  0.479909426164598       0.111183679628415       -1.19586545651083     
 -0.769900107657332       0.560195927475824       9.138677068056336E-002
 -4.777408625345974E-002   1.12064919944505       0.295561984859610     
 -0.280765077327016      -0.648284983388025       -1.16587481649653     
  0.351247432214245        1.58548598489914       3.587920999214057E-002
  0.215570833677148      -0.463615705146792        1.34656799165707     
 -0.541470910462098       0.350264670960798       0.150263548320514     
  0.183945142734820       0.110358084261758       -1.17767334491600     
  0.877063896874899      -0.961142278495256      -3.481562417106664E-003
  -1.67436165114171       0.395894208726028       0.827831498236727     
   1.54745304936353       0.473800302681073      -0.128558859076430     
  0.880705708678957      -0.134678748214139      -0.820527708445957     
 -3.771372501441279E-002  0.192109823746580        1.51285242158326     
 -0.429564939031440       0.301613898364744       -2.42015948549327     
  9.447817092149012E-002  -1.84738071770217       4.454797248345035E-002
  0.413336151183904      -0.680746313775956       0.711606555302739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.20992264351991       -1.04746325647241       -22.5722511433347     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.1318381674657       -41.9002760280762        35.2303266009992     
**************************************************
     Configuration num.   1187
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.419959466697960E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94629455539632      -0.122351904762421      -0.598726505642809     
  4.973508338622266E-002   8.01754157670990       0.470521247936237     
 -3.850531018255781E-002 -4.401887976810162E-002   8.19194722970501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90337617179368        5.59502061615493        6.43223039491200     
   2.04790601900151        5.91578818967814        6.56442745576018     
   5.92796757559584        2.05486010358685        6.24914418745335     
   5.84880855434443        6.51241397676298        2.26097398820584     
   1.97610093872673        2.27301073409896        6.52180014885852     
   1.67852378781772        6.40748141714624        2.78207367662670     
   5.49024515741528        2.19530282749331        2.14040201023454     
   1.57593618676535        2.17951895047239        2.31414266058315     
   7.74060822591904      -3.476250125411851E-003 -0.242647280225958     
   3.67615797135587       0.113459079045897      -2.476316067785193E-002
   7.85892576079814        4.11667878903812       0.147091834811316     
   3.98585496043448        4.32463575334441       0.512508094189551     
   7.70084020693718       0.240536844713752        4.05029701038984     
   3.79982507765940       0.132532124378700        4.19453352655130     
   7.88374611083159        4.01790374267323        4.06205675053452     
   3.74862910944358        4.18245622346546        4.17897953724873     
   7.20103550021557        7.53751252218039        6.60871157000112     
   7.57967971574233        6.12221475859459       0.484022482921067     
   5.70740992975373       0.398453746636164       0.428491553993168     
   4.23580716900736       0.485571613677430        5.99034282422820     
   4.17902572541354        6.17567406704480       0.291690820713154     
   1.85753788150293        7.74883201673420        8.28103372304489     
  0.311922877262881        4.36564489466424        6.67993023781834     
  0.209559003881571        2.00824667289676        8.16908819002115     
   5.96234004512309        3.80195983689545       9.463644071499558E-002
   3.74900985234059        3.96253726936269        6.68250522359911     
   3.33807824128995        1.99563184883483       0.410565202281754     
   1.79277831492016        4.45633513601060        1.20866557366570     
  7.275195693863963E-002  0.217386111261142        2.26551620930613     
   7.71244262831215        5.84403061080499        3.56858561257844     
   5.75001352239169       0.200255905316585        3.61910274091623     
   3.31265587754626       4.545210113571126E-002   2.34561745267623     
   3.90994634120086        6.11711010140875        4.97456318314767     
   1.93964189940229        7.92212360876536        5.01275753929829     
   7.47760861122899        3.21781258585732        2.12490944869355     
   7.80031525601770        2.04533105535069        4.69270340989006     
   5.82529887317306        3.81248679079342        4.39550105674374     
   4.42114321363080        4.45458052534148        2.38466787673751     
   3.41240955662070        2.34852983084903        3.92820192903418     
   1.81337982589507        4.43052574877070        4.24775086262868     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.687357207098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.240165853910324        1.41329196272666      -0.258432412506439     
  0.184623719972329        1.66702461882431       0.481418832441178     
  0.249744255867367      -0.691562138648726       0.128811696673005     
 -3.531220836422957E-002 -0.422796454740824       0.431733139409678     
 -8.713040562855345E-002  -1.21387400207124       0.309968455440770     
  0.111815094682274      -0.273689929396265      -0.500726514354497     
 -0.250284721847686      -0.600918532853156       0.192925304115284     
  0.877514175516367      -0.476304682839226      -0.201337244176411     
  0.216703583262585       7.987099013755719E-002  -1.24108893559933     
  0.927065089178491       0.128598154815198       0.339672465091233     
  0.522108149467307      -0.327245705859388       0.878359566590774     
  -1.23922455697270       -1.33357510831434      -0.335345159755269     
  0.529034907294548       -1.91322546738640      -0.227514760831209     
 -0.368250815773604       0.126621368749163      -0.172837731911379     
  -1.93242506990849      -0.845212316159911      -0.329257535885240     
  0.748304274936163       0.356192525313489        1.59782724558895     
 -1.238048832799452E-002  0.604006115962506       -1.14404959895918     
 -0.480002128739626       -1.37082432113213       0.448438349977097     
  -1.43112400298305       0.633328283913979      -0.391068864562934     
 -0.436371160594629       0.374519488601993       0.754894575684491     
  0.181459592649995       0.782373671239717      -0.853566656564308     
  0.833485406317401      -0.129802341200758      -0.154991942941082     
 -0.440777699638193       0.630173960071543       0.461515100194343     
 -0.426387825374880       0.359000061899948       0.681653999528468     
 -5.169652489113293E-002  8.174545803936768E-002  -1.45489451809644     
 -0.495620129719120       0.389715950732914       0.509073396802504     
  0.211943848150836        1.05878633274486       0.227055075095219     
 -9.920242188631878E-002 -0.422009003642721      -0.920981443238184     
  0.532687324058630       0.884695487478201       0.508551758561956     
 -0.301801824386352       0.280969990970002        1.03699724576352     
 -0.368304689213322       0.387260543770998      -7.337342369778024E-002
  0.520609517456375      -0.341181813614684      -0.409543719399545     
  0.583268163316577      -0.491469547890084      -0.498401870474872     
  -1.22070860329886       0.267455030020030       0.751416962480711     
   1.36983364156163       0.570877227824582       0.107780871561853     
  0.820824367014602       0.727652748738051      -0.591558201794376     
  6.803830221073170E-002  0.276536686436650        1.40721239598653     
 -0.266846561084508       0.335783054057360       -2.12488110688390     
  0.419233864161385       -1.10276802683867       0.106874815208484     
  0.298875293649787      -0.449911945823819       0.547584892597879     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.57786982807155       -5.00501419526189       -24.9919069548726     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1230740321021       -42.0582487260266        34.9620846783323     
**************************************************
     Configuration num.   1188
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.424674566195287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20375919403137      -9.000930619515490E-002  0.278356456090785     
  5.152195657179044E-002   7.96951897403074       2.086240278734684E-002
 -3.836373185665616E-002 -4.385702886295226E-002   8.16182665229717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94754342832131        6.21422561549494        6.75347203352786     
   2.00428467983542        5.72197440636713        6.68216553502735     
   6.02091054070319        2.36240097543902        6.82041914454791     
   5.74858141552300        6.21440449112828        2.64673137673460     
   2.04578269656007        1.63621159023114        6.63188451566758     
   1.45436914343860        6.38960874510676        2.66904892094161     
   5.86134333077654        2.10675724651752        2.82554783026755     
   1.86322400221266        2.41934638477024        2.85090179091999     
   7.96128416022633       6.068851616730091E-002  0.635423252691525     
   3.92688985303799       0.172042320102430       0.636585628204750     
   8.07101050064712        4.09800784257910       0.903942291847367     
   3.89682199573582        4.15876360581715       0.610358861724911     
   7.98046811182686       0.153540075381529        4.97443149086007     
   3.90119316287710       0.130743521423534        4.69273740063869     
   7.92250280517393        4.16038399352388        4.95008101923917     
   3.88999674160705        4.16894966714063        4.67866876223942     
   7.45383170236915      -4.982035858426238E-002   6.83499483816943     
   7.81801490554159        6.14403962044916        1.44617911399831     
   6.02238377572245       0.413944566034516        1.30231722822826     
   4.24696600325889       0.400419667009485        6.90014678744676     
   4.34705969761085        6.22296598539792       0.534537816078708     
   1.60985952156506        7.68499009667784        8.03529365564641     
   7.94214147583461        4.41263007567122        6.75475007384469     
   7.98414827453636        2.08530495406491       0.694973704931631     
   5.90887226818353        3.80806352836289       0.632445988061177     
   3.91111319630719        3.87797984870631        6.58579593583974     
   3.39415720097462        2.10658010270000       0.759073920998089     
   1.95880578129548        4.30629932437554       0.686663973715040     
  0.484233292809536       0.440902690106398        2.79662505401856     
   7.23815110477989        6.57922740845205        4.49091476484134     
   5.72856717818275       0.616926781499698        4.68232497683559     
   3.43209814067455       8.568948246647244E-002   2.54318617184285     
   4.30986077027761        6.02680905726215        4.77385111581888     
   2.00268714847754        7.57599715175614        5.39212991020385     
   7.98317622701607        3.71318477172159        2.96221759160378     
  0.385023859524612        2.27344603348212        5.03811975968952     
   6.01414124250125        3.85535112811724        5.01843069179606     
   3.96268490970670        4.38531887324317        2.82833263445342     
   3.39957169484317        2.19790328191912        4.54824849563469     
   1.65016721569418        4.57999238566673        4.39862217637240     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.617082170022     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.573962440613556      -0.345506414231331      -0.844234126119291     
 -0.198526762974693      -4.845565964747956E-002  0.101716074376458     
  0.143252153037778      -0.992097446686545       0.638842349677795     
 -0.803513027223513      -0.262855486056625       0.354768940356873     
 -0.198472367190318        1.08107682139875        1.31846475677286     
   1.50952977903702      -0.741965544006439       3.397034829739874E-002
  0.518497402224641        1.16108104938633      -0.686761944340218     
 -0.603174005196572       2.640771841456568E-002  -1.43764982797004     
 -0.180057676114977       0.887821708362924        1.38983880537866     
 -0.671135363246132       0.995921663782194       0.528915179059471     
 -0.469395345871600      -0.885004356575910       1.251804657811382E-003
  0.307346786374531      -0.821617264783621       0.610774811483030     
  0.553566432563922        2.08160923266325      -0.342878803269857     
 -0.871976218191232      -0.333323562764643       0.394470285528378     
  0.844444916148776      -0.906526328932949       -2.27486728152343     
  0.168808982312043      -0.449988753527370       0.162534517865248     
 -0.427840354259561       9.512878536352443E-002 -0.201809833726236     
 -1.446356395221242E-002 -0.446415911358925       -1.23867604599653     
  0.683438246211342      -0.908128207477412      -0.177030012049692     
  0.311221521779161      -0.158243969002467      -9.119131399924161E-003
 -4.978265678311259E-002 -0.553367095172817      -0.666888652956750     
 -0.435807650676528      -1.823269226314842E-002   1.15816036610473     
  3.710070207204776E-002   1.24570798098509        1.91853674376153     
  0.673094570460014       0.211015638388563      -0.825430553399084     
 -0.479605316769024       0.572560341279651       0.193207162212823     
 -0.751279302399563       0.530425632509422       0.729218666107142     
  0.648054074311437      -0.124923055173616       5.181993961003282E-003
 -0.717042390767450        1.01352021928986      -0.164856136141891     
 -0.737305066185625       0.616535142386501       0.753246218466874     
  0.777876798981211       -2.77466293622241       6.759888149935429E-002
  0.236503915990000       0.626788145037445      -0.889057483752441     
  0.341331749477852      -0.684514932055305       0.412528927844638     
  0.260268405652758        1.33251916303802        1.09260624864882     
  0.310779782946357       0.847927036282238       -1.87727728812758     
 -0.835467365246297       0.276639739580566       0.562049725350825     
 -0.934637589660915       -1.53790767187758      -0.170893210685287     
  0.173374794415690      -0.299110518610850      -0.603672646741989     
  0.613691357013612      -0.716548049121718      -0.890578510111654     
  0.645296152229658      -0.416822781282562       0.188359997262017     
  0.204538004182832       0.806622635353008       0.625150117693659     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.1305082041629       -45.6723675353897       -24.6729295434219     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69066042363962        4.06127761081651        1.69319060434333     
**************************************************
     Configuration num.   1189
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.424674566195287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20965113889202      -8.896901472857413E-002  0.266313330787763     
  5.139527363872145E-002   7.96884720826219       4.708246786175935E-002
 -3.836744929153094E-002 -4.386127859677087E-002   8.16261753101423     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95058806388902        6.21237157858580        6.75127550507862     
   1.98800537591603        5.72866524935022        6.69228361931736     
   6.01963519765073        2.37093850306036        6.82897280792077     
   5.76095284793412        6.22324254068771        2.66851433452688     
   2.05293728967070        1.63702572870005        6.63840372412566     
   1.44414774137647        6.39174108635893        2.69811769939773     
   5.87975957300412        2.11573393969038        2.82700679233925     
   1.86232629484917        2.41774897871422        2.83694015576284     
   7.98815080349940       5.283069932345770E-002  0.617282042208761     
   3.94408043554798       0.191266438089568       0.647750517926185     
   8.10300668122275        4.11727251569829       0.888331862707489     
   3.91420074229324        4.14795285217322       0.618172445480689     
   7.96910116918851       0.164750100517783        4.95659826543079     
   3.91441689187350       0.134286542208552        4.68904070876037     
   7.90024618581738        4.14928120375269        4.96000507121006     
   3.88572438243562        4.16673486831611        4.70534020478785     
   7.44481047249566      -9.978550926405784E-002   6.76127669855492     
   7.79567153477133        6.15228275442009        1.47797945709979     
   6.04573884684482       0.453284097329238        1.28977105918995     
   4.22291188414634       0.379288394477307        6.89161329459688     
   4.34496809904079        6.18476328562409       0.608532688986069     
   1.66696903968824        7.63789349110943        8.06266758048644     
   7.98930180455934        4.42313496432382        6.81174245944209     
   7.98397338308953        2.08219582479753       0.700493982228221     
   5.97778389163285        3.80897238769200       0.631365825490043     
   3.93802823828353        3.87069394865239        6.58634284726674     
   3.38521936628666        2.09133882640345       0.757103242669575     
   1.96851715152112        4.26654596539059       0.707647303375303     
  0.447150143772932       0.434556870258203        2.83971820424170     
   7.23290559069342        6.58933188071308        4.49270511528059     
   5.71509210126972       0.575896393992558        4.67550527984206     
   3.43680104598373       5.958477632737322E-002   2.54560845822002     
   4.30109594853217        6.01454182543092        4.81600795880594     
   2.03513336925518        7.52856861860788        5.39130729326629     
   7.96355648207973        3.70551074552335        3.01826816516855     
  0.413176198229252        2.26131669059763        5.03997318120434     
   6.00801467501645        3.78131016508340        5.04725440557833     
   3.98642810261192        4.39965475621761        2.83389493241265     
   3.39263780200851        2.21695366400928        4.55573178419390     
   1.64206163029154        4.56125740289056        4.44895998568050     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.345031840690     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.761448461501938      -0.453438910866246      -0.635102485797131     
 -5.705428716656065E-003 -0.338706677378094       0.155108240618446     
  0.195227213971560       -1.29016944270893       0.977505864401356     
  -1.04498115218861      -0.307463367792303       0.287092481960082     
 -0.184154845444775       0.882969421876447        1.12128714923100     
   1.54990878155592      -0.775062175933064       0.190363403848589     
  0.638343432957057        1.24576054022186      -0.638919116854182     
 -0.695129217062486       0.109322449669500       -1.11324529685093     
 -0.348215970904516        1.00109055586974        1.24465606506819     
 -0.697188275839175       0.249637688572445       0.382189686229128     
 -0.608166030645768      -0.969998024730579      -4.262758564144496E-002
  0.366626743232995      -0.564309471605087       0.695325599496988     
  0.699399497665786        1.95484825178088      -0.502941508596960     
  -1.31850739559602      -0.520299948368164       0.471434005882914     
   1.45538143729634      -0.861235089551140       -1.59340568326920     
  0.127234402358399      -0.432848016499725      -0.361408694287715     
 -0.132590829361373       0.361653317943348       0.797398172365105     
  0.364557869684108      -0.184836030498713       -1.36317772514041     
  0.462416917826260       -1.09138828785837      -0.288790747193982     
  0.478276771228514      -4.195629300895356E-002  2.025651761321506E-002
  6.296021189716083E-002 -5.592482917498597E-002 -0.933668899710920     
 -0.951721897858420       0.380142491220307        1.26204620497835     
 -0.266555624408515        1.07525133724790       0.919062581382540     
  0.918142445320142      -0.330456882589894      -0.851514750430359     
 -0.745365782618856       0.562508315926318       0.245032795723730     
 -0.811496441184466       0.425020164113154        1.13081433286930     
  0.762860334038878      -6.813243594725994E-003  6.698890362564287E-003
  -1.00002337192382        1.02636099305779      -5.741976344910688E-002
 -0.429247844793117       0.761988541783031       0.383795046513122     
  0.813439735480115       -3.02240066781209       0.128885586833662     
  0.378404176091061       0.864031775465954      -0.964801265904608     
  0.320633662273980      -0.440194240198111       0.509520399424553     
  0.436657421301525        1.20359886615573        1.01059666554635     
  0.186848839756674        1.38011298512933       -1.87601422492768     
 -0.778190036623709       0.272859389943644       0.315260772196547     
  -1.06302870648812       -1.58158625749310      -3.341305507380608E-002
  0.225173267560094       0.101579425870227      -0.830806215348151     
  0.541248169459056      -0.890037129814294      -0.562330392827428     
  0.631419481124218      -0.575896994524059       9.169786281692960E-002
  0.214356780815206       0.863442603532255       0.283791363251161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.8168199362851       -41.9612507113346       -22.8879635951959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.79292442959879        1.06620762378051       0.104935214697503     
**************************************************
     Configuration num.   1190
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.424674566195287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21487028768549      -8.765077347391509E-002  0.254684049808256     
  5.125078618518352E-002   7.96654145346942       7.485025571246130E-002
 -3.836968405325697E-002 -4.386383335370765E-002   8.16309297323535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.95293668881160        6.20903708808937        6.74897499878107     
   1.97198671226664        5.73265041703918        6.70345167094438     
   6.02153965909295        2.37751557271268        6.83903886708626     
   5.77322549522255        6.22984719009063        2.69202552744031     
   2.05945801510671        1.63833733764671        6.64732678842713     
   1.43685483079496        6.39110974577430        2.72714155542078     
   5.89888459950033        2.12597814147538        2.82927323742703     
   1.86157772131662        2.41427751596996        2.82174222376933     
   8.01090723411711       5.000756324309844E-002  0.603189668016231     
   3.95885582605425       0.209287092878305       0.664529454390665     
   8.13154470416576        4.13430913959986       0.872571949512054     
   3.93206437601218        4.13377244819814       0.634125319484675     
   7.96212219075754       0.182331478534894        4.93711132429373     
   3.91915910818181       0.133900327890111        4.68660088985199     
   7.88221489978250        4.13543773011494        4.96392966658343     
   3.88132830248746        4.16456228394030        4.73223001843800     
   7.48444505198019        7.81833669751733        6.77221452965421     
   7.78186173984200        6.15251723480979        1.49581030633026     
   6.07118594479266       0.478726856949333        1.27374466133346     
   4.20106050026169       0.354363195581959        6.88213611535965     
   4.34064823905878        6.15109992471977       0.667222140347927     
   1.70702637314892        7.59060573551674        8.10424588931472     
   8.02743893046944        4.45457344099170        6.88572831454439     
   7.99933709584994        2.07354851765413       0.693868051122942     
   6.03434671507948        3.82129180245719       0.634042995871171     
   3.95080220489971        3.86747908293974        6.60818678134906     
   3.38549096418472        2.07627398710803       0.756902956604036     
   1.96513167350411        4.23679732434944       0.732061381301368     
  0.406150018387162       0.439209235718911        2.88739521926540     
   7.24330805665166        6.55746833824945        4.49496313339920     
   5.71006939790461       0.547717176183974        4.64855683873177     
   3.44571918970382       2.457712871429614E-002   2.55477252385914     
   4.29731124675518        6.01991507866864        4.87434054028278     
   2.06428910886619        7.49814183372396        5.35914423629615     
   7.92641134914255        3.69965339798504        3.07438182097029     
  0.424044749009708        2.21807706437869        5.04281256166334     
   6.01048240609062        3.70744976376768        5.06145499324235     
   4.01931615660114        4.39991160161557        2.83185344677352     
   3.39455524898789        2.22359282409769        4.56414691573792     
   1.62982239356709        4.55886235139385        4.50708956317512     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.374444365574     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.899901441690115      -0.569889245953569      -0.435943019777654     
  0.189110269856719      -0.384138954072337       0.129290043615806     
  0.209974141923756       -1.58757969906375        1.24396085875161     
  -1.14447455089226      -0.295113745621469       0.288839192599540     
 -0.152749886191736       0.685483276725928       0.872812520815657     
   1.46752422508319      -0.665349165729749       0.380657005953702     
  0.663888993779698        1.23466757733232      -0.521928335866933     
 -0.742569364498008       0.100064329207611      -0.706381565317662     
 -0.530983750590774       0.936967888291378        1.10711484848285     
 -0.636897198612780      -0.436282939458154       0.134503750249998     
 -0.787247955724933       -1.06054571391799      -3.172626472040382E-002
  0.315615057494099      -0.229060207634416       0.718187314220680     
  0.516377914776662        1.33810651879009      -0.570980652119322     
  -1.53939370220021      -0.640687067322081       0.474946397066978     
   1.85303402620066      -0.546991784114338      -0.706420767524523     
  0.149972655889556      -0.357302346698762      -0.690602355391624     
  0.161692863620996       0.665936631842212        1.63089146482118     
  0.652164927446938      -9.003220461266696E-003  -1.34014898844743     
  0.225820789164057       -1.17208360164239      -0.359935503054306     
  0.574263020415312       0.124273182594892       0.155558680218574     
  0.106464564939549       0.219285586221208       -1.08774062878519     
  -1.24361822197291       0.784626189552488        1.24053361421014     
 -0.504375120486042       0.738044528225067      -6.583865501189444E-002
   1.10230784200695      -0.524669690432297      -0.824749737359538     
 -0.853612669329648       0.459344666899640       0.270118665607681     
 -0.803146016872454       0.314959146413279        1.26544533884395     
  0.781860898474329       0.189954775314863       8.129049532012386E-002
  -1.07433852527073       0.984564181076434       6.686364312352452E-002
 -4.381760435026122E-002  0.825050903632366      -0.306541350296328     
  0.996539528759067       -2.68085630103618       0.271197230041783     
  0.486040099563649       0.923863943151917      -0.947181874832345     
  0.257069661784532      -0.187806839309446       0.430708467301443     
  0.519000488302307       0.798026895500252       0.775587493832150     
  4.185856825082530E-002   1.62055417545426       -1.58071700566603     
 -0.542202442796776       0.174960639309539      -0.226667250122922     
  -1.05541569404688       -1.38002474092392       0.114312129576290     
  0.230533640624000       0.422267374937605      -0.933471685590896     
  0.403541712850685      -0.980270607353695      -0.200684002755444     
  0.499237838380696      -0.584051871313823      -2.132350362980768E-002
  0.136610537467303       0.733797143840125      -9.756826133807689E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.1673726666473       -41.1709303202705       -23.1450640050411     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.73701296498310       -2.85932092360887       -2.50586415830436     
**************************************************
     Configuration num.   1191
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.424674566195287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19242048103178      -5.159157971416273E-002  0.109103932583266     
  4.942032232359809E-002   7.85589574057943       0.313577553230259     
 -3.815235578808548E-002 -4.361538588681375E-002   8.11685670941887     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84620642295902        6.04920567181448        6.72280271541311     
   1.81793146505457        5.72383777144672        6.76441754401963     
   5.97946092793938        2.22565079531969        6.99578700631845     
   5.78181671039556        6.21849096513363        2.83710262664200     
   2.08565824681438        1.66663598563863        6.74551650540479     
   1.47693820998296        6.27745148550835        2.92922698587435     
   6.04405573242190        2.27109996149683        2.72110697265620     
   1.78452373350203        2.35030122539126        2.55198008885344     
   7.97042069570534       0.154008511167194       0.654681793905076     
   3.98792479652863       6.077849202418068E-002  0.686798269740262     
   7.95041688814506        4.08212080425217       0.762124551650502     
   4.02426444548949        4.10043570508447       0.920055560819062     
   7.79295310086805       0.156864299464730        4.68387508294528     
   3.80166665460379       0.140949526379603        4.60516850992774     
   7.99136585710632        3.96571462689306        4.92959746619136     
   3.86784984905862        3.96221254642834        4.83967748675701     
   7.61202772937999        7.76606074680509        6.93405922790327     
   7.75974238244816        6.13538040383874        1.37893470611847     
   6.08804036422550       0.303045445860725       0.930710269196727     
   4.23208029329840       0.429081006364128        6.86898611342637     
   4.33392396350038        6.01020874844500       0.582270196983410     
   1.79922785657587        7.72249909091298       0.641515308952596     
   7.85370070465327        4.51941440178173        6.72969816158609     
  0.427616704939628        2.09484460243520        8.11033360029668     
   6.14957239503074        3.81555179740127       0.594977149101212     
   3.58694542909655        3.89142722401048        6.96055063251530     
   3.74504082673846        2.11161387549329       0.984509033226146     
   1.72017285904733        4.54904044651248        1.18018688404176     
  5.797856081629684E-002  0.693989224677198        2.52174458277209     
   7.70905265388896        5.91734186484311        4.53905865509281     
   5.82933352826809       0.280089182614831        4.28316170767977     
   3.76070832266673        7.58017477316738        2.82484947845724     
   4.19534081124882        5.98992680390235        4.96586473594676     
   1.81052910470431        7.74654007869236        5.00977509667233     
   7.99432594238850        3.57393173146610        2.81275981191757     
  7.037570688542916E-002   2.41266545711496        5.30893889136825     
   6.03386755554981        3.56923432442617        5.05212606130263     
   4.31458309762976        3.94104980720749        2.81723133239359     
   3.34484040462784        2.00808852424002        4.59902181699654     
   1.77826515238715        4.53048749871444        4.70624983926089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.506949329538     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.439200691755080       0.361343530166069       0.317806468780833     
  0.169781641945827       0.444956624928711       0.546658310516300     
  0.639673942449930       -1.53084924346780       -1.17016541173299     
  0.379328814655146      -0.334178440075502       0.525880406865656     
 -8.531679254981561E-002  0.506635366130521      -0.533287022457098     
  0.377086726780037      -0.153086213441937      -0.602524527536143     
 -0.574457264106011       -1.08680318009454       0.659844287061645     
  0.603158291933114      -0.325914184245320       0.252271676851371     
   1.14506470594236      -0.192798183768293       -1.10006823262325     
 -0.710956638755196       0.926249590495394      -0.908982995862269     
   3.07483990666692       0.958363172838426       0.641598086658880     
  -1.36146431982118      -0.358135507941087       -1.46955013661403     
   1.07755844624108       0.426884578886784       8.905057866942560E-002
 -2.686968070527078E-002 -0.502023193956395      -0.523991831018205     
 -0.697082227089810        3.07239378560533      -0.954658901290269     
 -7.868163757256674E-002  0.101149260678690      -7.927822577531896E-002
 -0.403216756566358      -0.368825483629198      -7.733079940211642E-003
 -0.280978750454038      -0.355248831328078      -5.858004445236577E-002
 -0.106370825460549        1.32465460415827       0.337160627464680     
  8.980585383381953E-002 -0.413865419617523      -3.724185462506304E-002
  0.306560451136520      -0.395320005659560       0.170733550462540     
 -0.150481684072007      -0.362003094572287      -0.453251156048592     
  0.563068452805757       0.587299004798129        1.20683978386881     
  -2.40303490701449       0.656868646430573        2.01210156787940     
  -1.11686559701422      -0.348841363020124       0.287611887110881     
  0.233596625271788      -4.616014605185860E-002  0.350588370028841     
 -2.234156044509238E-003  0.144353454535702      -0.133246508128619     
  0.151837081702927      -0.679983031123826      -0.972012303978557     
 -9.341291163446357E-002 -0.238045619213880        1.15988428105953     
 -0.702549399217491       0.294985646190271      -0.569028472728466     
  0.171660036370621       0.378455655732090       7.278988221599025E-002
 -0.333675701674815      -7.905555550302591E-002 -0.400139964336789     
  0.187276224707803       9.837033086147348E-002  0.814853166946651     
 -8.729196464905861E-002 -0.545978802757145        1.01405639501728     
 -0.782201722769561       3.682552376244481E-002  0.929036514925362     
  0.631534763383409       -3.69156673719300      -5.915651357309165E-002
 -0.441801717770371       0.414645051686305      -0.409222970371869     
  0.159775143025568        1.11057133184585      -0.398117569827386     
  0.391098284216850       0.663128828306287      -0.341379719894670     
 -0.354769828741999      -0.492673612075604      -0.202671096908003     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.6418295782961        2.96943020746967       -36.8637325792751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.0339928638243       -13.8818738705812       -1.08515667300923     
**************************************************
     Configuration num.   1192
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.424674566195287E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18836634193168      -5.066022650800149E-002  9.517013854475179E-002
  4.926034041504142E-002   7.84002435626428       0.325833587300836     
 -3.808496932241731E-002 -4.353835036331058E-002   8.10252033950035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83928068973097        6.02471243581561        6.71925822313889     
   1.80585461939904        5.72213974972022        6.76118721036070     
   5.97697796460968        2.19020422905151        6.99903267150048     
   5.78304339876018        6.21252305343931        2.83660157189563     
   2.08475074635053        1.67355059457400        6.74657938540161     
   1.48630412155921        6.26126924311336        2.93014044965118     
   6.05119461323468        2.27759785106822        2.70414671167870     
   1.77585252869630        2.34322916187831        2.52492571952024     
   7.96187386924211       0.165978377588287       0.657025389437311     
   3.97718871555477       3.635588074380718E-002  0.651225144523131     
   7.93218289375388        4.06921822481218       0.765929929895983     
   4.00914653898023        4.10854387668404       0.916188941534490     
   7.79205092542805       0.142133188402790        4.66197048210849     
   3.79337288386995       0.148991403361948        4.58095237850072     
   8.01330600655960        3.96480563791591        4.89861937715969     
   3.86746895988574        3.92934425120639        4.84416135295940     
   7.60410331950631        7.73318404717104        6.91737848611184     
   7.72748265965979        6.12570654824651        1.38187188047133     
   6.07443410146452       0.348865567581160       0.916468999496740     
   4.24019134711224       0.440931643980234        6.84755314550391     
   4.34530571074839        5.97162156551793       0.570808727503681     
   1.84539470823705        7.73414291676741       0.668017474373045     
   7.84740239533632        4.48559334528710        6.72694509507777     
  0.395954517186777        2.14627703710780        8.12365197665596     
   6.13412281355134        3.77201906099610       0.573964944723230     
   3.53981901789017        3.88979829207576        6.94325190739198     
   3.78270795333043        2.09490601452210        1.01891189706604     
   1.74171465980947        4.57314537584028        1.19659910184325     
  2.790958507566455E-003  0.684075696656317        2.50265372556519     
   7.68192390883217        5.95650421049080        4.50563764468047     
   5.81915837493600       0.202550862765649        4.28288537461510     
   3.78016724716111        7.53213217003682        2.79156076534015     
   4.16065401672575        5.95360009239111        4.91303031233902     
   1.75724398591624        7.71609385555113        5.07626201630679     
   8.03865321851457        3.56055795582007        2.78160735008469     
  4.328545418922317E-002   2.44741063622886        5.31460685651978     
   6.01598122126574        3.60489217846385        5.05557906432241     
   4.34673237676728        3.96404712372307        2.80435517651457     
   3.33562238319473        2.00938912840077        4.58051026817954     
   1.83101605549622        4.48153234028968        4.69938732692577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.301475273503     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.510504688673477       0.225221146549293      -0.132394211007845     
  8.276697008878414E-002  0.296045034070099       0.437497066115007     
  0.776168770685072       -1.34439226960161       -1.45864318297497     
  0.334689942474810      -0.507891166450064       0.728805393774653     
 -0.344666674514763       0.614311530046655      -0.547371677562127     
  0.340576201958910      -0.213450558692056      -0.449840379558499     
 -0.717121774834098       -1.13080383707514       0.724279214332948     
  0.794183214983945      -0.392314635418396       0.279568994675429     
  0.907334642276066      -0.276023220735406       -1.28625927552984     
 -0.621988484091673        1.11340932749262      -0.623499884035848     
   3.06132120359752        1.13791765162911       0.301887605754319     
  -1.26949918717321      -0.828245310832512       -1.30457356676231     
  0.837307734348812       0.456478176707650       0.116436905302740     
 -2.172203820412064E-002 -0.963071604299798      -0.487804063972317     
  -1.13877955993947        4.02487093065568      -0.906667693557391     
  4.133188537077084E-002  0.490439278695002      -0.317732675166339     
 -0.350127095222328      -0.243186495426750       0.177159233762439     
 -1.758558940710021E-002 -0.265472583908551      -0.235267560240534     
  7.895936352521424E-002   1.16546057133486       0.187356909907921     
 -0.103638657426686      -0.528440100829913      -9.464255885983165E-002
  0.334297363363766      -5.193762963702447E-002  1.252979740880911E-002
 -0.505867303815378      -0.282246118176564      -0.418805623441820     
  0.677814026197251        1.01896509080763        1.07592645591925     
  -1.91729340486148       0.124045299589468        1.72906927038923     
 -0.954559432800496      -9.769940676485819E-002  0.555444847486261     
  0.281894889108728      -0.168585312968639       0.530303561409202     
 -0.188542675835031       0.405812402688750      -0.286559123789207     
  9.586743459135855E-002 -0.760463128929902       -1.02277095734048     
  0.276446083999980      -5.625707953550771E-002   1.49734982460819     
 -0.191455764028681      -0.426688462620059      -0.459484671069033     
  0.218441224556143       0.832679684631377       7.950593400588507E-002
 -0.607447414254631       6.136559061701537E-002 -0.109680679922439     
  0.206093244203785       0.161465207892305        1.14813835014065     
  0.261822129863449      -0.357647790284399       0.687607429616593     
  -1.12499079121337       0.127129074345563        1.09366688234864     
  0.845724705603926       -4.99783792868922       0.214386016700918     
 -0.608583839008358       0.232667351921580      -0.456965608671356     
  0.113479163713273       0.971231657622505      -0.371451613667816     
  0.325725309269273       0.645023781031752      -0.307625715304521     
 -0.735657156761848      -0.228786853004289      -0.285225622096160     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.9021495458129        15.5050415417888       -28.8947156381783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3159030217269       -13.2706807845555      -0.802228602228782     
**************************************************
     Configuration num.   1193
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.505154658901995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98756925977066       0.141472021971281      -4.120711236168027E-002
  5.127021463693491E-002   7.99753458125714       0.113712900052619     
 -3.755104739056539E-002 -4.292797622956515E-002   7.98892924606027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.13478933353456        5.57398256974332        6.64263306966334     
   1.27850150555573        5.90363638688666        6.64273852355893     
   4.94003981703013        1.62124938776385        6.61217354001229     
   5.00646197089252        5.87016856701431        2.93263275136102     
   1.02678060534078        1.58206475204005        6.86620352802444     
  0.995505404543477        5.49393476136067        2.62194942428976     
   4.88994065365645        1.69086727611527        2.43819779474065     
  0.915688376674895        1.73094107527059        2.64844124988470     
   7.14853013423327        7.64470809547954       0.736115317748400     
   3.09353298293567        7.68135435538554       0.688104492255141     
   6.86405167725959        3.68700202639007       0.620366205151900     
   3.03566193471302        3.67859418774292       0.591865999294424     
   7.11316254694524        7.80311236371813        4.59478104772515     
   3.11113156732850        7.81892537962101        4.57579038661483     
   6.95277444823542        3.74494750666232        4.65428106697639     
   3.12161115132681        3.67425700338327        4.56006517075864     
   6.48751936489510        7.34594600329342        6.90967147299900     
   7.08485053043038        5.68347123697622        1.18707546820825     
   5.08222325950044        7.96602401809610        1.11237734244927     
   3.26062305253888        7.93989422191646        6.62209049623962     
   3.06041194395216        5.75909157838021        7.77243867573014     
   1.07537975082671        7.61202747498859       0.174132303977766     
   7.27807052684034        4.11701697958679        6.71385535148527     
   7.24691851903639        1.83589289211825       0.297879599727188     
   5.00451945141662        3.70659261937916       0.117834440704456     
   2.68296419698038        3.28996624809870        6.76133353504785     
   2.88147840557938        1.49360834481962       0.890131829830110     
   1.07989794454480        3.60667318916228        1.06473133758088     
   7.56659452704513        7.91023313067540        2.45611015802551     
   6.76482646711696        5.85671395279720        4.22354740386759     
   5.26855183992713        7.96966695283576        4.26025737440952     
   2.60903205101339        7.36159137640367        2.63307182471172     
   3.22497703660312        5.70859164377668        4.96141614245774     
   1.10734905908549        7.62213579285321        5.00093936334772     
   6.63517818570655        3.20598396285037        2.65244796012590     
   6.97762695932850        1.53634958272958        5.24230711104034     
   4.97967418047816        3.82746054839313        5.16647648380502     
   3.67522808912893        3.99725870523176        2.41288284644535     
   3.00984707409237        1.93630028399774        4.19718560193077     
   1.06289295451993        3.66209158034999        4.27615462239856     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.713955937186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.503111468772969       0.850066057559593       0.267828578689979     
  -1.55498402750789       -1.79613999480268       -1.88412960197459     
  0.773935105707284      -0.319149173815687      -0.236500248885064     
 -0.147511225668460       8.020518862628931E-002  -1.59894124670146     
 -0.179936284718994       0.911180160258420       -1.60484157577336     
 -0.429736027239338       0.678501800548156       0.520822580709303     
 -2.335265569758000E-002  0.565876293666036       0.683937828755735     
  0.337288690468508      -0.319450131211749      -0.182997261033164     
  -1.66795455045904       0.258662799790090       -2.04344390529971     
 -5.670942257225069E-002  -1.01359751421192      -0.783212293647732     
   2.37917488549058        1.05773498245629       0.204245096849260     
  0.412014663040054       0.472835144017080      -0.156247979821417     
  0.344652342163209      -0.334866596177062       0.950953797371986     
 -0.643642471436146      -0.700739734732481       0.775648396690535     
  0.507281494532144      -0.459319356446942       0.743424556680503     
 -0.922141543137509        2.64775415506376        1.03507291098595     
   1.04906369753055       0.640763784665452      -0.285132082687685     
 -0.832358642642394       -1.45265584970270      -0.158975855042096     
 -0.133639349550738      -0.955397219372553      -0.183686435934616     
  0.579564302485836        1.43714407750118      -0.643972654125344     
   1.16022465761387      -0.180114425926587        3.61888566379863     
  0.131541919039155      -6.245146242578191E-002  0.877827694045357     
  0.263133953076937       6.073489041578280E-002  9.975619205514127E-002
  -1.07026934595976       0.252743563543302       0.473223178423169     
 -0.707137935848265       -1.09719869252709       0.550707096165903     
 -0.161223687943494      -0.452420234393227      -0.750123493068827     
 -0.133544147017236        1.29763132256314       0.307512188084125     
  0.519277499725108       0.213746520896245       0.356256043781749     
  0.569957106241779       0.770518021429222        2.29438494797016     
   1.68914009612755      -0.585373692773020       0.832443046671455     
  -2.13501377140979       0.109545124782643      -0.207326672290222     
  0.771416739239216      -0.257626796894819       0.345214287560601     
 -7.174376592368456E-002 -0.421444505622066       -1.12354599329401     
 -0.956640766976409       0.391327565864088      -0.327643639736034     
  0.672104830197764       0.387283737064752      -0.378055712330155     
  0.528271152996309        1.49367469179824      -0.533587341864890     
   1.09538620004467       -1.61712048297223       -1.47618121410186     
  -1.05834069442245       6.440542289907936E-002  0.510015945550322     
  0.357117601668230       -3.01810114767322      -0.554365048233507     
 -0.757463331109040       0.399911886612835      -0.338584407691612     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5979840639107        30.8259261273058        26.2420863497098     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.98803773321684       -4.33287163578236        15.9619881592440     
**************************************************
     Configuration num.   1194
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.505154658901995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98248088120915       0.135427217362896      -3.913306185513354E-002
  5.128141741432764E-002   8.00091630220567       0.116006490689142     
 -3.757789290745217E-002 -4.295866575197876E-002   7.99464058968041     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.14314933595479        5.56961402348927        6.63577887678613     
   1.28224948983955        5.88874666443148        6.63741399471232     
   4.93120823452234        1.58840185160487        6.61603802724191     
   4.99620522233095        5.86190568434224        2.93651227073674     
   1.00428663738743        1.59225205869311        6.86915255439639     
  0.990082600262195        5.48914191916155        2.62501133861547     
   4.87981093347454        1.69987109987222        2.43024250625206     
  0.905173461725728        1.74088925683843        2.63729077254407     
   7.14204744048968        7.65913521811039       0.725402086639763     
   3.08348963197280        7.66055661273867       0.671750004645445     
   6.86434248022701        3.68661029545018       0.627624690068454     
   3.01281284206696        3.68433614511355       0.608865665693908     
   7.08188326078130        7.78642516734289        4.61083806422393     
   3.10736201403087        7.81011469311547        4.59359994061146     
   6.94286832190335        3.74544960428084        4.70485773137462     
   3.12461075031770        3.67067638168836        4.56718104998107     
   6.48252987968046        7.31590525742901        6.90984729038841     
   7.12187404396248        5.73209793226413        1.21567643425741     
   5.13975736844776        7.88086891061725        1.12105333059264     
   3.25431787865290        7.94752378955297        6.67051173315634     
   3.05325964818826        5.69942408922530        7.75468748254406     
   1.15646049127730        7.55007635914968       0.215186380108649     
   7.29278481674505        4.14361705418729        6.77195411712178     
   7.21149620953664        1.84874035882996       0.282547287894547     
   4.99090827453802        3.68517383885501       0.150019874554796     
   2.71215278660421        3.25248354911839        6.82115879609553     
   2.85609279819175        1.50379856544920       0.888984249982795     
   1.14167139960369        3.58743204810934        1.08746850451314     
   7.56294986553651        7.91317916794234        2.45432100968241     
   6.73445301233541        5.85359782910743        4.24192791412592     
   5.21325951955736        7.94688026243183        4.24840525695450     
   2.68032683981185        7.35076540671234        2.63317921009384     
   3.17733684448018        5.72369182098369        4.98481181865755     
   1.11583591767812        7.64359930879108        4.94613686251085     
   6.63687067081830        3.17099803657782        2.67933511230847     
   6.93111234548780        1.56216930949716        5.22206128242139     
   4.99156919786639        3.80318274881878        5.17259901563236     
   3.63367450056764        3.97475139077320        2.41037534361864     
   3.02728734173082        1.87027649445942        4.18680109894413     
   1.04792726517779        3.67858983953952        4.30140098236213     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.056129421057     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.761740663551041       0.300468699636091       0.530819618856119     
  -1.76716249541678       -1.82035893521744       -2.21056062802336     
  0.752032160689678       0.276503888101402      -0.140864998697823     
 -0.235518937176353       5.475216181668776E-002  -1.79962611516512     
  3.099184160658385E-002  0.874055463372510       -1.47159321639080     
 -0.293074317812137       0.825499940357769       0.622478058138388     
 -3.739958884884485E-002  0.328090243093324       0.659296093441377     
  0.353297966653777      -0.412130463115700       0.246590506789447     
  -1.18207023910657       3.658182422712852E-002  -1.48213487979358     
  0.154791323439742      -0.616659681140960      -0.193714614331023     
   2.06155763455354        1.37985532682029       0.437500807811486     
   1.16615924926781       0.188758463503261      -0.271866135087340     
  0.340050735363248       8.636077550716233E-002  0.728899886228157     
 -0.317119345615258      -0.373865584360725       0.488209421746677     
  0.683816850653707      -0.569572491060559       0.307044863517179     
  -1.08816783075184        1.71599768567708       0.853592855418601     
   1.38963872971727        1.01494659477001      -0.356587805783008     
 -0.820526880411360       -1.82433704182271      -0.255802261345147     
  -2.02414529604691      -0.498196873221447      -0.162474982338002     
  0.488111098467906        1.03070303595510        1.03284731370829     
   1.30350942299662      -0.199028535860517        3.60717595640831     
  0.360408287075488       0.539813454792177       0.869047372940828     
  0.302148113990647       1.171123047920376E-002 -2.127012887050847E-004
 -0.606973152598124      -0.580947971548035       0.302713418493312     
  -1.02010363465405      -0.910459019671117       0.342872241451177     
 -0.581884310001844      -0.660035353974547       -1.33466534181198     
  0.148542876150842        1.01445601974495       0.233081609392694     
 -7.186937452105815E-002  0.348340835682187       0.329199133020468     
  0.523502825729319       0.921738476252803        2.05272989009119     
   1.77365550207410      -0.664307328377359       0.954614486913611     
  -1.50827003069398       9.368936024244341E-002  2.022169926037827E-003
  0.601359225191335      -0.510814850961665       -1.70699310165657     
  0.222814710232609      -0.362252644346930       -1.17783330666427     
  -1.27924521917156       0.261622274675482       0.123957601299346     
  0.700683396345821       0.541977291996991      -0.684641148471745     
  0.663072620612141        1.05759684249360      -0.361158461603466     
  0.664074752743249       -1.35993548799507       -1.31043908579505     
 -0.790539271760399       0.264984065448768       0.750146887727286     
  0.229295174137925       -1.99104368759782      -0.263302879963019     
 -0.497390622046306       0.223425267189696      -0.251218746927140     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8071728407923        20.8293337714654        27.4584711221677     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.37442023758686        5.31732815451959        16.4955228558800     
**************************************************
     Configuration num.   1195
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.505154658901995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92097120724339      -9.251524101077258E-002  0.163472504899127     
  5.328918350975681E-002   8.09168799522219      -0.188313501328811     
 -3.754463813227672E-002 -4.292064923019977E-002   7.98756568587470     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.27726855529875        5.04990683259795        6.19312486977031     
  0.354593180065941        5.14674993994110        6.45621319472222     
   4.38602723152269       0.832432126656677        6.54038913155890     
   4.29448840472731        4.75584139546148        2.59241025979292     
  0.296335265282096       0.869159654621045        6.54884099521113     
  0.545688831033974        5.41753826392844        2.17162996344055     
   4.67602230469154       0.922530340589968        2.53489125122198     
  0.406691543394381        1.31900010374989        2.22023234451700     
   6.34696879155209        6.91304514305973       0.448022116677118     
   2.60019955462245        7.08164131047441       0.283533028756094     
   6.37242662597985        3.01669813971797       0.497511467581783     
   2.43700234147881        3.24143800753075       0.112481486283756     
   6.36927363835782        6.99413590545027        4.49825857075065     
   2.37734206517255        7.42697611772302        4.28820073773306     
   6.51156950976822        3.04144407860760        4.69526207361496     
   2.40159098812947        3.15809550134327        4.34420810411754     
   6.28456877419524        7.07846041431627        6.36637626395905     
   6.67696902461239        5.03521905772349       0.587442181282975     
   4.43065724205584        6.90303931340240       0.556279121554780     
   2.74509372368117        6.91121798715709        6.26121408581391     
   2.41930361897455        5.04041172672719       0.796414829880184     
  0.676592144837741        7.22373568290330       9.587486128448239E-002
   7.02238790409101        3.02403759792038        6.53644412677758     
   6.38874436109023        1.01825461812909       0.469081562911113     
   4.36386216460622        3.11048755194413        7.79852088826742     
   1.98411321778755        3.53112931295225        6.15285634164223     
   2.21069419580422        1.29047520990758        7.84583833883798     
  0.563974012780175        3.12180923429813       0.860383284256839     
   6.67291692560452        7.01560408258224        2.38350528906452     
   6.37302840987642        4.94403012739144        4.43955184086653     
   4.35169562663911        7.54395001326917        4.20918779984857     
   2.30038600594645        7.58119487886346        2.27290737776400     
   2.94187762629670        5.02798486219708        4.27558112456646     
  0.594015495109085        6.75188667992026        4.28045948548069     
   6.27163876519420        2.88322186388173        2.56036875022338     
   6.56713581403971        1.00087089371681        4.74489217366201     
   4.26135530990565        2.86230835600675        4.86053475740021     
   2.99583212187741        2.98912036690717        2.57593083149974     
   1.93225608773453        1.31870244401656        4.66642094384129     
  0.740814101470932        3.53328025498004        3.64658410156864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.780472421276     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.247021608209764      -0.985129336919839       0.520515621697152     
  0.244333315974758       8.043483060851450E-002  -1.24985875817074     
 -0.363352220514550        1.33234815789445      -0.603924386289310     
   2.05882868963586       0.742743990170615       -1.72887276364811     
  0.371027044225292       0.888095468676831      -0.955218669340074     
 -0.582746251423183      -0.937551655263106        1.21858451723035     
 -0.691879568295352       0.301380847528237       0.872386996482069     
   1.03326981731596       0.218411540573859        1.25723116050819     
   1.06436340828404        1.27846334814352      -9.199918735775194E-002
  -1.11747416605487       0.638835576002722       0.728196564592271     
  0.665144066768803       0.937689254272902       8.016523428254660E-002
 -0.511517596453606       -1.47913236253425        1.62226761517720     
   1.21682582203753       0.341797748729457       -2.50448682258394     
  0.384852708224550       -1.29569030554743      -0.707372194353367     
 -2.505880319644586E-002  -1.08674334065945       -1.90722215870085     
 -4.215083002845202E-002 -0.717667689939431       0.899620454918922     
 -0.356281044995960      -0.690059720614096        1.83891923484145     
 -0.106079947279612       -1.91655090677133      -0.663216901578537     
 -0.901552292644410       0.855898547477061      -3.073457832645100E-002
 -0.107412640006728       0.229866498005095       0.560060438037790     
  0.542231085573747       0.564240517935124      -0.962710189383610     
 -0.170847083450735      -0.356881703625531      -0.326003521983995     
 -0.235692516801360       9.218672571861422E-002  0.215142458739157     
 -0.555040417216687       0.547412173363910       0.312508120254309     
  9.039368617193362E-002  7.910335619988265E-002  0.338902013834939     
 -0.150478614395476       0.991176476160355       0.428510202488181     
   1.24902689490346      -0.682165544211091       0.385949686631574     
  0.230030320214416       7.925239625214982E-002  -1.08441890683927     
 -0.807203541392940        1.15321079170988       0.368830409823320     
  -1.20770079476069       0.408324517242006       0.895409142792378     
  0.107104206168946       0.155634079216163      -2.817306427151535E-002
  0.173604760267261       0.162649881495359      -0.489665095896997     
 -0.430816495180327       0.812245215596759      -0.165145298552692     
 -0.210816713855755       0.564896880024507        1.28910577235311     
  -1.36806950120361      -0.719118394540268       0.104428061318683     
 -2.569772891757179E-002  0.574407615411535      -0.440728779263470     
   1.05230333691788      -0.427337424555450       0.373928025483626     
  0.448957995221758       -1.89828767534532      -0.957457979663648     
 -0.128717986688016      -0.436751838490503      -8.163875150624755E-002
  -1.09178622812353      -0.416458288619136       0.658467537670059     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4132471092134       -25.8563656736417        2.75628910958863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.41392613989769        14.4262841063882       -13.2782517605836     
**************************************************
     Configuration num.   1196
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.505154658901995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91896637697133      -6.589333739086593E-002  0.169331491727905     
  5.325431109534026E-002   8.08813483297944      -0.185771853908314     
 -3.751107990196990E-002 -4.288228580192496E-002   7.98042622249969     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.26576838824174        5.07583535623898        6.17634729569308     
  0.348470440453863        5.14414055229962        6.45384102316561     
   4.37423874125620       0.826754245140545        6.54069388381373     
   4.29286827811200        4.75516100230606        2.59874558681775     
  0.282951110140769       0.867818362718386        6.54161326012851     
  0.554270499154078        5.42105402057301        2.19250355218975     
   4.67985979067096       0.941065661615488        2.52708970691466     
  0.423856710753944        1.31356052574993        2.21063460226919     
   6.37293873641374        6.91867366341771       0.445555714992326     
   2.55794595407570        7.07697225669064       0.287199562019694     
   6.34577168310598        3.02779592501348       0.500002483360699     
   2.43612826648550        3.25771841566496       0.101786812641909     
   6.36129347053857        7.02137050319063        4.48163305655379     
   2.37557043221428        7.43073161200045        4.29520308331000     
   6.49560138074577        3.01697988094255        4.69161801950585     
   2.41169289736354        3.15163087820955        4.35747576156060     
   6.29812924374549        7.05766775149387        6.37243311411758     
   6.73974451216829        5.05087377057882       0.613366150033499     
   4.46763317547940        6.90053051747074       0.538970382247021     
   2.72637514548121        6.93585849204954        6.27442375171791     
   2.40383492253189        5.02545952428703       0.757630133530391     
  0.682342343508952        7.29322241143418       4.917578415396680E-002
   6.99672171578898        3.05657349800165        6.53271778072230     
   6.38791874816946        1.03721720555049       0.481963728859198     
   4.35190005903873        3.14907195778261        7.81547978741671     
   1.95345505222281        3.55393883821046        6.10456034775205     
   2.18255745767628        1.28035797216340        7.87010806729433     
  0.563607028359729        3.16429139654856       0.839306125591647     
   6.70009638957707        7.00501311854753        2.39237476951394     
   6.35398981855661        4.95840020591506        4.45743772826425     
   4.30207422300900        7.56635401341316        4.20092303733291     
   2.32502103724485        7.53044209892920        2.26006571631646     
   2.95733870576192        5.04008599190179        4.28406041161949     
  0.594655929079558        6.73374550271786        4.28175591273172     
   6.24042205470977        2.91210216530184        2.51181156898271     
   6.53629454785442        1.09577290448641        4.70970132164870     
   4.28001404429828        2.79379279409061        4.86477072140262     
   2.99845057711053        3.00455487645639        2.56951937485867     
   1.93067241810061        1.30537688985839        4.64572534739982     
  0.792818889094004        3.50126677171931        3.65600767970362     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.631119654776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.472979635794887       -1.00250178405994       0.842981426386363     
  6.885771577715602E-002  6.759822828020418E-002  -1.21634408494391     
 -0.462561771330605        1.36746013994806      -0.462499181781575     
   2.12287831719068       0.904864555528647       -2.05782821479685     
  0.538285796485946        1.05796507416772      -0.983706285093981     
 -0.393915729800246       -1.30897562312053        1.08157883413546     
 -0.867506421108500       0.269004285394599       0.793745316211913     
   1.15645263483475       0.586046982212893       0.899772844173147     
  0.888615406488144        1.22868382296925       7.396050813486091E-002
  0.245321104776477       0.738069798370521       0.713925495512506     
   1.17711963975660        1.08531756654412       2.694594889863263E-002
 -0.783522625177108       -1.87082539636785        1.55101016289524     
   1.15356521123041       0.120309369128251       -2.20589510776900     
  9.510191980601324E-002  -1.43770596433541      -0.792927778570799     
 -0.216642807605859       0.167838678526379       -1.77901180196743     
  0.423468621337321      -0.929552696304080       0.450924259660227     
 -0.387616617171840      -0.373265319769129        1.64045044937010     
 -0.302348429757669       -1.69031127133581      -0.769925949926434     
  -1.77892995139869       0.872620156888623      -8.616461385875576E-002
 -1.932235801412244E-002  0.125727207036644       0.416476594822433     
  0.510872453019091        1.16528752231446      -0.793666458049618     
 -0.539910456001195      -0.726261909294464       0.114200413080090     
 -0.330742883624632      -0.101343017286723       0.657536728788759     
 -0.553377088713373       0.487764024919200       0.240780599547696     
 -1.402916256938947E-002  5.401026821788596E-003  9.715820158950364E-002
  7.505301263070890E-002  0.655271051093440        1.04361603559643     
   1.35992266641476      -0.364870339207645       0.251661581232529     
  0.336242316195911      -0.410918313331386      -0.823929081765917     
 -0.919180364624692        1.41317841233449       0.129764724324417     
  -1.16816996838927      -6.316701604028126E-002  0.751939967201724     
  0.741935259994440       0.164377997915580       0.129285108626499     
 -0.105071590112831       0.246124978868371      -0.484968396691174     
 -0.468508399121855       0.617221630550294      -0.134049034681144     
 -0.134310258779873       0.764957455960467        1.30667715118733     
  -1.17590784638063      -0.696372854604180       1.730158999371981E-002
  0.152112587296249      -0.520855937251025      -0.376005588585311     
  0.769069587896118      -0.132147676214055       0.345257778486499     
  0.540075322393144       -1.99325051605327      -0.813821199997984     
 -0.207048926440857      -0.329360165993950      -1.630041097709501E-002
  -2.00877713171646      -0.151115130460782       0.240921851852085     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2016949914862       -18.7730017712324        4.53690519379167     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.73299424368650        16.1078720521894       -12.6556952525082     
**************************************************
     Configuration num.   1197
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.505154658901995E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91831236643506      -3.889264577458517E-002  0.172996710143608     
  5.320251922454989E-002   8.08346511163349      -0.181153851609653     
 -3.746894877079107E-002 -4.283412192033412E-002   7.97146288726123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.25613093579196        5.09854765938103        6.16003950646531     
  0.342405778879487        5.14277123893161        6.44748805604737     
   4.36201275519425       0.823496673911134        6.53741342085871     
   4.29575064408569        4.75520967157200        2.60056739581817     
  0.270484783129770       0.867240961908749        6.53082022320519     
  0.561778057571565        5.42106886089541        2.21608622577656     
   4.68219309172282       0.960634083968840        2.51858416745116     
  0.442768851454252        1.30694288607406        2.20282855378638     
   6.40538508689624        6.92798419819758       0.444546803000175     
   2.52083601581322        7.07523058733939       0.294182092436859     
   6.32431072133344        3.04413075584031       0.498763589160784     
   2.43585154481927        3.26561511176433       9.727564102345140E-002
   6.35900308719391        7.04920563306653        4.45566755212349     
   2.37456941993393        7.42999022603370        4.29889017154220     
   6.47804346363437        2.99370843697666        4.67689390228340     
   2.42412003184428        3.14125360006647        4.37021924685790     
   6.30689985692689        7.02741015691374        6.40255324847453     
   6.80423128601425        5.05986561282284       0.627078716724775     
   4.49491421769304        6.91009716506134       0.525322855484683     
   2.70933023573579        6.96195728230326        6.29508434071767     
   2.39835304116733        5.02429764787392       0.705720819714051     
  0.667833636109413        7.35622848821520       9.723973309842600E-003
   6.96635092140090        3.09367447045825        6.53457001087398     
   6.37936060556475        1.05274643391221       0.496781344506268     
   4.34483621756645        3.18771513632596        7.83289398104909     
   1.92739369215713        3.57976214937597        6.07040269559274     
   2.17521022869241        1.26758489098858        7.89343571050208     
  0.563357697983014        3.20356182923460       0.802568026160374     
   6.71658166665393        7.01523404388526        2.40496585984141     
   6.32347256993845        4.97131951985775        4.48310705805709     
   4.26969821180272        7.59055993545261        4.19724435690043     
   2.34957072617145        7.47877407052031        2.24201985889833     
   2.96131897411565        5.05143082245487        4.29093479692417     
  0.589638657808051        6.72497613723849        4.30763947177094     
   6.19475533529549        2.93309796080165        2.46868299008978     
   6.50811149808403        1.18183745254764        4.66740742011056     
   4.29921656704995        2.72469769224505        4.87360551385315     
   3.00585413189907        2.98747674429857        2.55255777178356     
   1.92713356430499        1.29387695979462        4.62269514001451     
  0.821616741188765        3.46798621491686        3.66976664943327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.518559380449     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.739276084453811      -0.894571522165420        1.21323812712236     
 -0.166894074807440       0.107992282999747       -1.12275072686969     
 -0.463352546268991        1.25286438065950      -0.236429919353120     
   2.00489296313654       0.953440360059461       -2.26837950877714     
  0.599411634987673        1.21488413693244      -0.989284611775115     
 -0.238302953109509       -1.54757461109362       0.894521393379875     
  -1.00529396955419       0.166976577088427       0.610644717231049     
   1.19329609286092       0.842328164845503       0.565108702997940     
  0.521356248147814        1.13454151043607       0.245401668812847     
   1.07151956051014       0.847669590964843       0.566451524770391     
   1.55957694350130        1.12401181246110      -0.113575760862790     
 -0.917046165644612       -2.08438080629093        1.46308832771107     
  0.983508076120989      -7.937173879847714E-002  -1.42667296109015     
 -0.114230379252158       -1.52746434021370      -0.741983903421219     
 -0.364320558972468        1.97461795219054       -1.40115155937373     
  0.674395976536476       -1.09599243333656      -3.718692378329629E-002
 -0.394743384632560      -5.259092536271161E-002   1.02964460810890     
 -0.520475928510197       -1.13408286909624      -0.693821967575246     
  -2.05400111771556       0.808812539340120      -3.923163647982962E-002
  6.973612231834671E-002  2.083096337462032E-002  0.182785075084329     
  0.382699300616074        1.49991293711940      -0.505488828064611     
 -0.631472643315432       -1.06781276856178       0.588703771012831     
 -0.440869464801509      -0.372835093613919       0.898206481604658     
 -0.465328467134728       0.394600453609850       0.152230782919652     
 -2.624250828060352E-002 -5.034627322728889E-002 -6.564992018284033E-002
  0.368830101734130       0.226530233851133        1.38755863898865     
   1.34945952597201      -5.458342974928657E-002  0.120913832660657     
  0.341486041305252      -0.891186779079561      -0.445889507845789     
 -0.845253144837361        1.45378525561212      -0.251531728543775     
  -1.13561863757142      -0.430576680068457       0.471870222073991     
   1.13240066134441       0.102452727163612       0.259552507825347     
 -0.422216602857175       0.289879658055461      -0.351383805001232     
 -0.450751116161734       0.404262699978522      -0.295347165578511     
 -3.734474452245806E-002  0.891956344134043        1.13812283360967     
 -0.920615424964882      -0.549839396519486      -0.143558024940702     
  0.444975996620800       -2.12556709293205      -0.303531643922957     
  0.400039238943198       0.213657292493737       0.242939834078244     
  0.583157219475892       -1.75634189218802      -0.485305488598793     
 -0.267880376034351      -0.263481952055216       5.980851483154941E-002
  -2.53326882193951       5.223794848602941E-002 -0.149742828486377     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.9062097334495       -4.76805402341547        3.98772884267952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.99477488932385        16.3810683419666       -12.3319213528506     
**************************************************
     Configuration num.   1198
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.514729338053244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03091740564264       1.788646789027015E-002  0.131141684646479     
  5.270360146099728E-002   8.13987982677364       4.100866375683132E-003
 -3.761136259604745E-002 -4.299692796084689E-002   8.00176121596236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.76342560006613        3.89913631751532        7.16790064336547     
   7.75235712407115        4.21677003537936        7.02436079236479     
   3.69799943766984       0.126746852136515        6.80204812149024     
   3.93780927483797        4.30338448473293        3.22156288452052     
   7.62837820210820       0.180952730418120        7.04229398083822     
   7.82581331560922        4.00583493172241        3.15639868353303     
   3.69310664365446       4.423162697548053E-002   2.97910968769074     
   7.77185419026526        8.07139267297442        3.27754146568101     
   5.79080398663515        6.14874118786537       0.890777634754024     
   1.68704296860003        6.29821512654816       0.931303702735874     
   5.78751388514262        2.05909172159130        1.13408967980019     
   1.65851074578399        2.17421500485399        1.05943506710720     
   5.75106802856404        6.20025046083604        4.83343966375933     
   1.79167691725964        6.15528005784698        4.95703371742621     
   5.72608894734909        2.21373945310795        5.06362810645750     
   1.71902022030012        2.15415261184103        4.84422019266239     
   5.79487405757433        6.99313209247839        6.69499353266255     
   6.11361402617682        4.32291048935932       0.573654578077923     
   3.82166514480870        5.59531437662862       0.722227250804149     
   1.65091387562402        6.12430470629100        6.90685189347914     
   1.39038604657428        4.04524106053678        1.50012496595089     
   7.66782724367983        6.55455683546505       0.937273077501107     
   5.27724875325784        1.96963229760613        6.97712874932145     
   5.48784387850441       9.541845913242305E-003   1.52774258394176     
   3.93461106462542        2.57042594490209        1.52902750382855     
   1.82251015006129        2.69297160549326        7.12006168479848     
   2.11616655696079       9.267042564329392E-002  0.632105461695615     
   7.71367473403019        1.86426054636440       0.746045052897679     
   5.80459806647925        5.78107298610712        2.98021215655842     
   5.29142376016608        4.16946572172822        5.21219834029311     
   3.84532858289207        6.47988171202594        4.70129836620634     
   1.87628159279771        6.62993152371432        2.94006797857751     
   2.05646487721772        4.31768547382300        4.53155997662559     
   7.66024639180766        6.01784366893082        4.75503358486166     
   6.26402749905319        2.24211770244038        3.07345788155639     
   6.11780809600223       0.142879711258205        4.81690907438401     
   3.78724512073002        1.86649673656259        5.03266475471598     
   1.69548051040393        1.70847707397468        2.90070387949915     
   1.51214798171213       0.162102530787999        5.40191036906235     
   7.67663522274966        2.70538408924525        5.31673432834139     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.519049351940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.429038725273580E-003  0.579495588969888       0.164628147797339     
   1.01404377062737       0.386118418153653       0.805345107343813     
 -0.575798938242531      -0.607636233886932       0.175975885658521     
 -0.793252577271592      -0.613633083911600       -1.84992170150061     
  0.638526200323801      -0.580819871285345       0.319564237178482     
 -0.242766610971219        1.01016009628997      -7.966052759528251E-002
 -0.381854800396324        1.14551519684981      -0.536041572488739     
  0.343340299740344       0.284442791624623       -1.91206858671007     
 -0.672632302480909        1.02490681355147       0.486549529983522     
  0.919794413530190      -0.297725315385088      -0.154188350826379     
 -0.187498875141154       0.525287678488383      -5.696377297276127E-002
  0.742683899031696      -0.418702175975519      -0.721532101079901     
  0.238640242908147       0.822211967895925        1.62424104438554     
 -0.346071345154960        1.30195333053335      -5.518252194571494E-002
 -5.194002428942710E-002 -0.723388237279334      -0.228616583012216     
  0.233350056445285       0.330832523987944        1.20998894366169     
 -0.492903685769826       -1.90167293429179        1.48568459302731     
  0.293283449396705      -0.670793252411559      -0.306807868610114     
  0.618784983262786        1.29542679137102       0.942007218609311     
 -0.346830350713296       -1.32219728563154      -5.140157444431739E-002
  0.265787225266010       0.712126550799223      -0.917881202246870     
  0.135786988075434       0.220295946734604      -2.101150990925752E-002
   1.17050680640020      -0.435405034268034        1.17530898075104     
 -0.232876838428763      -0.577144204177860      -0.742147895477835     
  0.166481195257717      -0.660474140299005      -0.825572772077848     
 -0.390269794169742      -0.549284620111214       0.179503465115144     
  0.219903853900896       0.847620586741973       0.201448484868182     
 -0.461088693056586       2.802284933111212E-002  4.761617600872680E-002
 -2.704368460684639E-002 -4.285922438431701E-003 -4.311994147374153E-002
  0.656380529575410       0.946673223990834       0.214449083262737     
  0.255999204069982       0.521090798206019       0.629061172934321     
 -0.450140158362274      -0.142463316758684      -0.233609242853055     
 -0.835248722589849      -0.127789386967785       0.802495721599220     
  0.657366135045031      -0.549472465591521       0.627863929884933     
 -0.463416696489156       0.397466571401866       0.591997024543924     
 -0.353136784739056       0.591020346373202      -0.802404439279770     
  0.872485887085578      -0.283847051417220       -1.37739277741565     
 -0.994997202844946      -0.493198717577140       7.279306056682518E-002
 -0.325957164235085       -1.10420035411969      -0.725903928972780     
 -0.818177704847177      -0.911266238089964      -0.121376584176638     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.8727447627421       -30.9157442653667       -21.0662159606968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.75450808149625       -4.56949627489665       -13.6229090741273     
**************************************************
     Configuration num.   1199
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.514729338053244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01537951539631       1.996301416826463E-002  0.100068043008922     
  5.275893055404979E-002   8.14534206916844      -1.750546723592109E-004
 -3.757195443683240E-002 -4.295187695319297E-002   7.99337718894364     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.77011076430473        3.90324018042251        7.16281576604120     
   7.73236783395377        4.22120174800693        7.00115173843580     
   3.68232652864914       0.111347321925062        6.79017871607128     
   3.93813333759761        4.31246975662062        3.20419333323278     
   7.61554717219317       0.180825638941354        7.01489255624969     
   7.79934349338961        4.01627430921774        3.11755818507588     
   3.68132552322057       3.731007878014526E-002   2.98201594370703     
   7.75432258976519        8.05113899865566        3.24849446871207     
   5.81391297521105        6.14196252787689       0.839005272282484     
   1.70048995054618        6.29350662182027       0.909877289555084     
   5.81054005757487        2.08751485006046        1.09675791709840     
   1.62645290418696        2.15907445542771        1.05664982314509     
   5.71995631284228        6.20431503537618        4.81830193260294     
   1.75313926996475        6.18365875839589        4.96722530481904     
   5.69748238055136        2.21489239848565        5.04169264766079     
   1.70277877936764        2.16360396103295        4.82227303686909     
   5.74435276936047        6.97783215660320        6.65186997932380     
   6.09945165814875        4.30027645065658       0.525808671064245     
   3.78175118108079        5.61383689119953       0.675156643332836     
   1.65075471135701        6.11481772571971        6.86273727416628     
   1.36085499678836        4.04948238939197        1.43686863201442     
   7.62627922694992        6.52083053933369       0.925208805902947     
   5.25289481819521        2.01630191373811        6.95640355086295     
   5.53470554753527       1.098892780142456E-002   1.45604445715311     
   3.85574671931101        2.55330068796475        1.48459533993637     
   1.80095502251564        2.73320870381632        7.11970001730738     
   2.16295249267128       8.106716677210762E-002  0.653704914741922     
   7.70949218078314        1.92620553297683       0.746908394634506     
   5.74372753928894        5.85084301026027        2.95508449335497     
   5.26328835668875        4.14978831718462        5.21693334381741     
   3.84773658429710        6.45221137276964        4.66691082598956     
   1.84307025345180        6.66134979241005        2.87761478784284     
   2.04233436993594        4.28647352006923        4.44989196456163     
   7.65848613233563        6.00963012652562        4.67698433778781     
   6.28138693316002        2.21809815177208        3.08616907609499     
   6.09911696389439       0.137207027366401        4.83512717206567     
   3.72436723376806        1.86787497275479        5.02889887574642     
   1.64281293750529        1.70686580294957        2.87706530134962     
   1.49497029589307       0.137218637707000        5.41930692312410     
   7.70959984035088        2.69113135482959        5.27071590939371     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.140120579417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.433363174105640       0.509007660479964       9.014079302245590E-002
   1.35192811294989       0.106773522299621       0.519951325956626     
 -0.451775204051247      -0.403109341210059       0.325073023518228     
  -1.03681760588927      -0.707647373515574       -1.88595712765462     
  0.338483084504612      -0.488495210833863       0.336296136645708     
  0.188942253411614       0.933319069187266      -0.174939405272520     
 -0.113689764783526        1.09457943184348       -1.05999024236623     
  4.464830582908350E-002  0.461682782177521       -1.90350513704262     
  -1.69728515784932        1.22074680074818       0.672681330937238     
  0.835627111387719      -0.332017844248787      -7.795282188142406E-002
 -0.988755423851314       0.280832192238528       0.290285795063252     
   1.31242584302978       0.156641494755789      -0.935473447943921     
  0.680054221903159       0.725239798556289        1.39657253779238     
  4.121429336588243E-002  0.582926081905285      -0.696093568179691     
  0.306283426588528      -0.903762595120360      -0.137791932638987     
  0.275949793874196       0.348626547747135        1.28578506874159     
 -5.624993431314236E-002  -1.89947669920867        1.79318777755985     
  6.465592259704835E-002 -0.605002062991138       8.197808385806116E-002
   1.00828961253129        1.31217650451314        1.07623469826766     
 -0.485910524737463       -1.21527876824244       0.170561391357508     
  2.716930627155371E-002  0.798495657810033      -0.584179499462763     
  0.967123352917541       0.323459748730056      -0.280652502745005     
   1.41056933496386      -0.850872756762618       0.679804854328119     
 -0.513871403757635      -0.295131513459972      -0.496993350255647     
  0.734912324104141      -0.584168916592535      -0.653455471960784     
 -0.476925933365223      -0.851475223134563       5.096969074651055E-002
 -0.128603377208958       0.759023577066493       8.969424763237312E-003
 -0.433656890794566      -0.407524587523836      -0.372063252998824     
  0.108355161624766      -0.205743013115086      -0.148877173945110     
  0.843721496358363        1.08222509756598      -0.103419139965519     
 -0.414471236675849       0.740999830611345       0.693869980392951     
 -0.213695178867289      -0.152815450164767       0.427818943430152     
 -0.909149323843958       0.586804525363659       0.953385351109146     
  0.312925298874692      -0.442889544052985       0.841171993890553     
 -0.870332299025745       0.447180234464579       0.495523012261206     
 -0.253494642871063       0.848556159165159      -0.917117271489638     
  0.951306919455823      -0.503412608772340       -1.42982626201486     
 -0.893829706161396      -0.655200116473715       0.382185704500591     
 -0.343670369949082       -1.02403454704833      -0.819222504294289     
  -1.09088432100163      -0.785912051238866       8.957108864612676E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2994934084077       -29.9514967192430       -17.2347348412658     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.13581934976745       -4.61836437890969       -9.16676274988421     
**************************************************
     Configuration num.   1200
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.514729338053244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86598733130089       4.290133827638767E-003 -0.278033748417648     
  5.242673838088451E-002   8.10408494106422       1.374947822602971E-002
 -3.723396809779201E-002 -4.256549440113964E-002   7.92147110015684     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.78402845991923        3.94962127239560        7.09986447994684     
   7.68618874742378        4.17147401518855        6.73518401278613     
   3.61557729755541        8.02997004127758        6.73077096345540     
   3.81600230273064        4.24643433255165        2.79711471948145     
   7.47785692612712       0.145266773441407        6.74325428635776     
   7.57218283735198        4.08340547374055        2.66602078524341     
   3.48459295895242       3.468413023769932E-002   2.78110288014716     
   7.52443833836936        7.79512864746232        2.72339188167692     
   5.63764618675113        6.38774643719912       0.796391392942683     
   1.80951717451497        6.12007355253019       0.830424154234325     
   5.60058094713364        2.07391143225494       0.812344785453800     
   1.74238133980938        2.14113884382144       0.894856793306893     
   5.50745026377239        6.14908690117917        4.83402404313088     
   1.59371310583513        6.05455050559309        4.74438095621834     
   5.57953288299229        2.04687013615946        4.78535912484134     
   1.55763479431418        2.10575644767152        4.91568892673771     
   5.69690078020112        5.89722381751748        6.65122005439901     
   5.70709390912039        4.30347999794070       0.878974624409212     
   3.64916713806849        6.10768406333630       0.785989759706596     
   1.79812940339599        5.57344920163081        6.74242607773527     
   1.43155898664382        4.06487814168973        1.23480102361631     
   7.66611180533075        6.65676673078686       0.590597590731121     
   5.26979040384335        1.68632330255779        6.68437202043873     
   5.54733379676965       0.166095856527510       0.697945447963088     
   3.54136886631433        2.66372106325790        1.13251885962352     
   2.20339409776796        2.16650150168392        6.58818319622390     
   1.98322868539297       0.277503018197707       0.497387154221555     
   7.67684725278986        1.97295625492406       0.226125093339624     
   5.52119724854398        6.18725327603843        2.85712698878066     
   5.18597204804237        3.95329678566409        4.95546405091443     
   3.52412352464258        6.58547339605239        5.02207252328602     
   1.85951986272587        6.38124245107967        2.83945536071674     
   1.86946498002176        4.25531848063787        4.26392914894146     
   7.50984372181505        5.80547411861435        4.67218566520316     
   5.52548632732958        2.63579731712018        2.68839902801476     
   5.83278378362164        7.99195134494737        4.62688630529644     
   3.55733590654161        1.67034497590647        4.35712135376216     
   1.09087863908145        1.67275069369636        2.87006637782871     
   1.11007918335050        7.96716253263530        5.16480620607031     
   7.42980286360185        2.49095824558537        5.06464210096425     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.976877241003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.194894793222918        1.11225366656349       -1.85380577325078     
 -0.968015988322189       0.328375193765916      -0.253411795518164     
 -0.210992651348567        1.06206864273172      -0.222409584258414     
 -0.446582056141140       4.640688081337305E-002   1.00678282133951     
 -0.148850654275205      -0.101123450273837      -0.939665129211204     
 -3.587198576303625E-002 -0.986338323246008       0.496409588500591     
  0.118829631572825       0.324038443224927       0.463558782841225     
  0.768587775081894        1.60297865104769        1.24797522283316     
  6.235707021958463E-002  -2.37938716381481      -0.822651670726885     
  -1.61391915235379       0.657115712347233      -0.248699755773454     
  0.399748992828451        1.27846091982089      -0.407689041991911     
  -1.62650733688811       0.161936888929638       0.211493758312810     
  0.433319559730235       -1.52557508317948      -0.640554206090966     
  0.609867063043699       0.284579175084209        1.91383166125631     
  -1.50858792444923       5.351798484168406E-002 -0.891137619958910     
  0.391205553518847      -0.976401356540537       -3.17943751725667     
 -9.982132175512143E-002  0.899327324254076        1.10338460837045     
  0.918367859225571       0.924740650683109      -0.909117171826774     
   1.02119856802523      -0.137409326730941      -4.652725824105215E-002
 -0.580491744277310      -0.230787317142652       0.893753708965102     
 -0.624244356222527       0.315948111509921      -0.571369045676607     
  0.484850154419554       -1.21755161552883       0.608575133753201     
 -9.827240494266659E-002  0.689428160891041      -0.398610138736182     
 -0.800494541577730       -1.98697974955661        1.17630201811762     
  0.394671388928831       -1.37444939920384      -0.575525525776882     
 -0.276115112080159       0.868358225650979        1.87120908356556     
  0.285402922124622      -0.877761968870721       0.510889810550568     
  6.734003310449881E-002  0.940029695427677      -1.896649491602587E-003
 -0.169826691358173      -0.205519518764347      -0.214298434621247     
 -0.539411207006547        1.80681437509262       0.140135412534155     
   1.04866150223765      -0.512371131163157       -1.55735533202824     
 -0.699351107715526        1.06896550166981      -0.544285556858840     
 -0.403303387136870      -0.769098394458572       0.469476253440356     
 -0.469602388392429      -0.811019038381794      -0.907525348709433     
   2.00952528598661       -1.58149474147623        2.06606897617059     
  0.516884170065627        1.67739045116203       7.202826942996704E-002
  0.251304167790393      -0.122091775799863       0.197527135377869     
  6.093919190119415E-002  9.224111163037102E-002   1.34889167881832     
  0.672596156259758      -0.148435433893774      -0.391466358185835     
  0.656540351700312      -0.240398327200665      -0.231198198648565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.64167083336595        9.52790171119152        31.4267210041017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.55230988161327        8.67292760740187        22.3769325093257     
**************************************************
     Configuration num.   1201
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.514729338053244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10393677248791      -0.223534632886253       0.186362984258520     
  5.118283306881434E-002   7.99421234556372       0.127829715011417     
 -3.771535859905917E-002 -4.311581513482490E-002   8.02388620993724     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.60287170680483        3.74599777610158        7.18515615540125     
   7.28025797620809        3.27464025809984        7.26805703825817     
   3.76456040682825        7.57823657810942        7.51616125804922     
   2.99399118944125        3.92802227315232        3.17225160295282     
   7.66339331468199        7.63662394805494        7.25155536576057     
   7.14496205391273        3.97433299040114        3.37562753404301     
   3.13424542660082      -7.761142304666112E-002   3.19387451465465     
   7.32299646279420      -0.202045804232416        3.11468824523765     
   5.38805756801854        5.66841393095323        1.31154588343593     
   1.41788237616812        5.86442209079341       0.976303586390619     
   5.18678099622152        1.82606983537819        1.09959404971764     
   1.29223052024211        2.02898448488987        1.13540666959306     
   5.21451708299384        5.80949003303980        5.17504331730173     
   1.25247451951418        5.63363867575078        5.11784177056007     
   5.37870145164381        1.75377014222913        5.17225193043380     
   1.35356603884970        1.72886463544776        5.13171944771067     
   5.30233379671670        6.22343642922494        7.09943582001059     
   5.44530477991189        3.61681475856349       0.951335325904950     
   3.45743583240033        5.46736053899482        1.04169416667880     
  0.395344293890581        5.56194994320072        7.11389311444289     
  0.983909556291869        4.01946620237049        1.59325121757872     
   7.29949998325868        5.62567812395045        1.59517227977700     
   5.13370696690628        1.45996442492729        7.13125655190109     
   4.81560616091901      -8.119720093499383E-002   1.41904652326647     
   3.21321354322976        2.15321800114300        1.42663953153568     
   1.44137373378089        2.14509347753303        7.22625631394988     
   1.86120109718889        7.62717744325722       0.781987058042362     
   7.43885372587235        1.25834724854834       0.717964650883215     
   4.93455818215072        5.36003232526023        3.38191456225637     
   5.58932635840838        3.77369049963393        5.74117617822322     
   3.21388905578423        5.38736292667434        5.37704872082674     
   1.49680827086150        6.28720843993640        3.10840899118274     
  0.843024231308582        3.62044814629034        4.74417454010489     
   7.09804119275697        5.93016074525840        4.90547860451240     
   5.90820148390837        2.08078845998766        3.21066607598789     
   4.97491781832683       1.542057560191436E-002   4.69129812281267     
   3.17668553540113        2.04357406565701        4.83316339041171     
   1.11416354289888        1.59455599155687        3.00892214719696     
   1.66777017905260        7.82703490865142        5.47038715282262     
   7.52562345411855        1.36826047938895        5.63322114988543     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.721213482888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.880230407800349      -0.750514610719834      -0.344746892566340     
   1.64214045327871       0.540102369634675       0.300003640845279     
  -3.31771016672952        2.15028389146102       -1.66596310908010     
 -0.341912812749177      -0.427282794288128      -5.010004307485661E-002
  0.299324602130681       -1.43625160777964      -0.144359428218748     
  0.965584410675007      -0.285135655379296      -0.329076664257176     
 -0.447309051643445       0.486750957419864      -0.174268957999099     
 -0.147012914345263       0.342184736943013       0.246669693845486     
 -0.182671431891580       4.088367569790831E-002  0.204851123263542     
  -1.27561468391691       -1.41135979719083        1.08006873326150     
  0.577026683555060       -1.81844418707216        2.00010752995519     
 -0.328151598919348      -0.794194959997696       -1.10273412181790     
 -0.193218117277326       3.051201493658388E-002  0.722451662865425     
  -1.29185917585365        1.36988720805709       0.730942662969895     
 -0.396560505590138       0.812120320636401      -0.638321980376232     
 -0.725832143872218       0.966600557446940       0.270661613581169     
   2.23222160932374       -1.89560347583260       0.624497770222683     
  0.675717939042120        1.15681728564900      -0.892147233309477     
  0.214717421108925      -0.461857366866209      -0.674559281145459     
   1.68569428052798      -9.194852636213695E-002 -0.483578182121798     
  0.589935490025472      -0.256535024569891      -0.488387468239093     
  -1.72052210470350        1.85660012722282       0.411138444351804     
 -0.150894315613717       0.700361598460644       3.819799805133352E-002
   1.27862457059813      -0.209577637846477       0.553903826293528     
  0.480183042127923       0.278131689602590       4.906616996345636E-002
  0.688164475417000       0.746263171827870      -0.431837997207117     
  -1.17872152236212       0.983170897846665       2.333566362322665E-002
 -8.077040802121187E-002  0.504679681456865        1.69591816516709     
  0.302287161987197       0.113209292074817       -1.63476844666293     
 -0.396624521722587       -1.24377040136055      -0.597105054904850     
  0.902981500182949      -0.174230498714980       0.660302262933659     
 -0.193361173986652      -0.688302094273354       0.574652397346300     
  0.570364482483882        1.18665751199244       0.218043990470492     
  0.839963860746038       0.859421818461067      -0.549761364268419     
 -0.554893009962805      -0.783160667520625       0.156902224352868     
  0.535416642720963       -1.60677049589321       3.285259977288487E-002
  0.437702458880299       0.744897161396129      -0.214825145622103     
 -0.501468606305464       -1.15156084521318       0.165793631774020     
 -0.375985327447709       7.380518718471112E-002  0.248603840338516     
 -0.232895558604452      -0.443022649110259      -0.602113346117124     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.35986031133302        11.1192391899733       -12.2679147037980     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.24621116123576       -2.57043621428430       -6.31818881198149     
**************************************************
     Configuration num.   1202
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.514729338053244E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10488710417468      -0.212506048284843       0.201108582171843     
  5.121254197543210E-002   7.99440555297493       0.121730263967973     
 -3.774844920997616E-002 -4.315364398536638E-002   8.03092618798633     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.58474913997776        3.76960402204355        7.18417671322043     
   7.28853898543045        3.29291618053819        7.28229931007500     
   3.75633508245317        7.58651183087962        7.52565295141726     
   3.00405417856983        3.92741666773223        3.18858270540561     
   7.66989660451040        7.65025011831306        7.26393274734219     
   7.13120537512988        3.98011116337341        3.39808920256087     
   3.12230656015571      -8.272043457374439E-002   3.19436382534844     
   7.31279223843529      -0.196413457364171        3.13256809908380     
   5.41153864489019        5.68459505338241        1.32265498418273     
   1.44095355318138        5.87701342304949       0.967722237480616     
   5.18496348151254        1.82663378689587        1.11255760052322     
   1.29969988758246        2.01757179140160        1.14736860399037     
   5.21145654033439        5.81330501946827        5.17449300912591     
   1.22044008829320        5.67427356647960        5.14170310720520     
   5.36584493380082        1.71813483450922        5.20823794437259     
   1.34078014271753        1.72908810024754        5.13587105750297     
   5.28705445109853        6.22140603730657        7.13190070368148     
   5.41426198986976        3.66985874506943       0.961236231325788     
   3.41364316481124        5.51055057566256        1.09695119634329     
  0.387531235831978        5.56442191642160        7.08364041260223     
  0.968069454088066        4.02056779297661        1.57015561892820     
   7.27357086490114        5.67370845678614        1.59835036245641     
   5.12135061111614        1.47440487638860        7.17847848916149     
   4.82698706971519      -0.101120880658922        1.45296699422396     
   3.21808518288021        2.17399524005139        1.44071487458296     
   1.41543630957196        2.13420023182326        7.25194264527248     
   1.92182775977539        7.63429865125471       0.822477386847896     
   7.47362820622940        1.25504442092781       0.832499904035280     
   4.94168717445100        5.39277929774477        3.43852829033563     
   5.59001835337206        3.77139396373381        5.77651137949055     
   3.28434618360081        5.38852805612472        5.28941261535527     
   1.51422234702534        6.28832932136642        3.05540376224261     
  0.842958909519569        3.60746891428635        4.75269383108546     
   7.10440121409742        5.94467474331333        4.91515027217212     
   5.91770433114756        2.09717120871693        3.19038761733331     
   4.97200551860300      -2.298877530335004E-002   4.67207380940582     
   3.18590415348343        2.06718253041107        4.84681264447002     
   1.08881619755536        1.66680128678386        3.00756564641148     
   1.61581188185340        7.76162723500829        5.47711298540814     
   7.56831164450867        1.36382901282366        5.64653678959792     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.493576567053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.672220244414517      -0.708716997379460      -0.238692914257019     
   1.59009354045418       0.488675931950607       0.529526094139657     
  -3.03805381026909        2.03739370074642       -1.55759163712431     
 -0.426815930467184      -0.191300805658836      -0.153626632022083     
  0.195425397672335       -1.30315608149517       0.267961919674946     
   1.17059412917912      -0.282833858243235      -0.445305239061371     
 -0.472270306389077       0.339718816006584      -0.285825191660172     
 -0.103113123009356       0.513443172880381       8.954120390715822E-002
 -0.988267426822526       0.143975119241343       9.820003505593605E-002
  -1.47516806048697       -1.58607540573161        1.23164487693527     
  0.768272728591613       -1.16336598173797        2.22554680354062     
 -0.424070645202447      -0.532404769117209       -1.06860144139532     
  0.133491085015955       0.245349961407743        1.44704506723427     
 -0.637347440977673       0.944636705100798       0.339398691575317     
 -0.379446021868203        1.11853687475560       -1.02338371194814     
 -0.162310938361472       0.795908078844033       0.173042474375099     
   2.15755169773536       -1.84645758262692       0.392194654490017     
  0.676625692360736       0.393060347518280      -0.897720549813504     
   1.01420526993896      -0.753119817374004      -0.928955869645690     
   1.62297289254001      -7.055541874474651E-003 -0.182319636914913     
  0.553266718932536      -0.195084579928424      -0.556421906889039     
  -1.22201985023299        1.64441622324218       0.455047206976590     
  2.254340172731789E-002  0.532032249225559      -7.587953995376446E-003
   1.28044502475464       6.872448907644624E-002  0.310724898336282     
  0.305823269360082       0.125140265834093      -4.207911345088450E-002
  0.764684604299957       0.735979939508948      -0.389551204085790     
  -1.43215326365798        1.26376127045656      -0.105998505810640     
 -0.189659288735960       0.225719135783576       0.928594511870747     
  0.454254613632845      -0.257476636938877       -2.77792014847596     
 -0.352855232077196       -1.23706792756623      -0.641274389830037     
 -0.235681150248283      -0.202866342737038        1.25295292100917     
 -0.491211206474238      -0.646097502736766        1.00314279765849     
  0.538906669891531        1.79383995170739       0.393882858421602     
  0.722724199111743       0.795957443571280      -0.483818703834321     
 -0.750773848280600      -0.929621662128783       0.387730141026112     
  0.681847869106787       -1.18050293159852       0.369079733867709     
  0.331083992993473       0.399651671655680      -3.272947486478437E-002
 -0.329349631784439       -1.48841633781577       0.245498671699586     
 -0.186407592713316       0.320462973809826       0.191454857680172     
  -1.02100328184140      -0.409731028841400      -0.529872686440281     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.13867107640366       -3.09932282308773       -7.44428394478330     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.77759178277860       -2.38143675306461       -10.8207804800843     
**************************************************
     Configuration num.   1203
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.573275961680781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06917495458472       7.477245951254199E-003 -0.156264973247853     
  5.194380029997950E-002   7.95841802507597      -8.496483293223372E-002
 -3.753596511236396E-002 -4.291073432249996E-002   7.98572051363177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.19151335494431        3.64022868082450        6.94520964192828     
   7.20242018898408        3.80043348393156        6.96457290171926     
   3.24307149090920        7.63011206091485        6.84289034847243     
   3.06046256238178        4.10343287059804        2.88574657323618     
   7.28062345593884        7.84158034569535        7.10418441130115     
   7.27465432210209        4.06929737690596        2.78888266430042     
   3.21961204335951       0.285889270662512        3.10862102036891     
   6.83670104270807        7.86618624772376        2.90269309452757     
   5.20542966470789        5.86467640419211       0.963220562830540     
   1.21795091607287        5.89854468360998       0.965180936767297     
   5.10914023453961        2.03405145800294        1.07842171545714     
   1.04803983110162        1.97929746438163        1.12958301812615     
   5.09014600895729        5.75194322678670        4.90792784373064     
   1.18855732062963        6.04160704274160        5.00664469952114     
   5.12831015832978        1.92846570557489        5.01760124242535     
   1.02697612330244        1.88754336910413        5.06352011615151     
   5.57009260872219        6.17248263462063        7.09543762992299     
   5.69936950865871        3.88977270682717       0.837366861643125     
   3.18264076940089        5.84094128360103       0.450698206184635     
  0.750992167809174        5.78390354187261        6.91750756938463     
  0.988233218966425        3.87826289547061        1.28768567278058     
   7.20255966271782        6.37291286960466        1.05969593568315     
   4.79706787568366        1.73550848508638        7.00560808334359     
   4.96626359926052      -1.581618969464632E-003   1.54732602702675     
   3.28381988248084        2.20607926148219        1.42964501560984     
   1.47800806589815        2.24108671929087        7.21909486279094     
   1.59536031688301        7.82018060737457       0.611907943717270     
   7.04628802393104        1.58028745085438       0.641044298310454     
   4.77744717553863        5.59796264004757        2.80154326174075     
   5.44841477171338        3.86502703225290        5.23136257422305     
   3.00337767176872        5.54558354991586        5.45899582811200     
   1.60243050831396        5.85990443800427        3.10540468428091     
  0.717860945103622        3.84140965542752        4.94202591659969     
   7.49608625196111        6.38658985251848        4.29069975482496     
   5.52848664767604        1.94988068749407        3.09075111429355     
   4.64266908394141        7.65145598899114        4.76647913275166     
   3.20952885811550        2.26442487990618        4.53666467010567     
  0.502813106436009        1.61591625292916        2.98709191174008     
   1.51719694832575       5.626573263217389E-002   5.42001264056934     
   7.14869892431753        1.76700928809406        5.60933467382831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.760534992587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.503580796083491E-002   1.17803854981810      -4.472854596195982E-002
  0.618537787103954       0.170130090298133      -0.793195733144402     
  0.436812318608268       0.141233410858698        1.57491425315753     
 -0.264449394705305      -0.342065674364493       0.972034494187937     
  0.398014568182541       -1.03273138869473       -1.26108678508117     
  3.068594150994153E-002 -0.344033669732061        1.23333813342220     
  -1.36741100729971      -0.917238279841509       -1.25039751631203     
   1.16734503615656        1.81179006461172       -1.04980954710507     
 -0.543972495416614       0.927146106521891       -1.19834668559042     
  0.315797512896301        1.48509152779601      -0.227555379083820     
   1.68677833432785       -1.76581023200749      -0.500354163840787     
  0.556573198400128       -2.23859062679940      -0.469275341124633     
 -7.741675327575206E-002  0.398538331760553       0.816422662554512     
 -7.454124795488126E-002  -1.49836850167762       0.165568185010079     
   1.00881075663224      -0.228000324148689       0.436405846581255     
 -0.323812688111804       0.907324762919637       0.178713706641785     
 -0.733359712593018      -0.472279250711863       -1.20531064078771     
 -0.377570395742532       0.224653106914428       5.433101290597999E-002
  0.536018173084115       -1.83690212199881       0.459100837360126     
 -0.797979389724521      -0.408003773448884      -0.289699946701813     
 -0.565511846214487        1.47975933392815       0.271404420184752     
   1.08477841412152       -1.16547477872425        1.24587277526072     
 -0.807720636331735      -4.907593979986045E-002  -1.43116536994360     
  -1.07730587854790       7.650985871226129E-002 -0.947498271431990     
 -0.860489487536507       0.509114011110757      -1.199700918649556E-002
 -0.813034017740538      -0.386635526760340      -0.317557941505924     
 -0.999420450985324       0.847075768865677       0.963823362739535     
  0.127774700777989        1.36314471627682       0.676230947100006     
   1.16151459792779       6.115999674314190E-002   1.06534330227391     
 -2.180595287668902E-002   1.35084906793796      -0.133854006391601     
   1.03694312752796      -0.333508986316530      -0.432539317044978     
  8.206398783859560E-002  0.712919369263217      -0.413661092489377     
 -9.906156266433366E-002  -1.30260664519426      -0.617731889243765     
  -1.38468512403112       -1.95187255465026        1.51716519287393     
 -5.513162109189992E-002   1.02911501836035        1.88254392107374     
   1.16189135162780       0.724155002409180      -0.205421601042975     
 -0.399477826698325      -3.878444934931046E-002  0.603475431515009     
   1.15069133807987       0.613230885093486       0.444966532466194     
 -0.428425450659237       0.860873595603568      -0.961643651457300     
 -0.558337921551902      -0.584915734086689      -0.823482793280876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.83321647668407        15.9480321927727        17.3303627222127     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.76246466805284        22.3963505612563        29.3748239465866     
**************************************************
     Configuration num.   1204
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.573275961680781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04977085071064      -0.314406888694295      -3.823233051944411E-002
  5.206542799582702E-002   8.10816570983886       9.685635505612605E-002
 -3.767307017720051E-002 -4.306747144113895E-002   8.01488941146095     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.20639687209971        3.94301591578763        7.08804901901116     
   5.93673959453425        4.10950701763727        7.01418911743169     
   1.87860120440029       0.208831722317715        7.35365006483590     
   1.93236830724596        4.25014599085130        2.97318150184334     
   6.15270656732704      -3.989289221395043E-002   6.87588741129473     
   6.04476267489878        4.13925059526745        3.01307286997584     
   2.14448465217088      -6.526038873015635E-002   3.29922479238521     
   6.26117839564838       6.034786550101581E-002   3.04242010667351     
   4.21943223947323        6.24316338711667        1.08335698513248     
  0.159721909881531        6.16519879505261       0.899369968482951     
   4.08835760298914        2.12041896503456       0.960204743499187     
  0.103960333645450        2.26132015711323        1.30068476511942     
   4.16144421312641        6.00963589398501        5.12194524249288     
  0.152504013613885        6.29336065523361        5.08535200243147     
   4.10376692340048        1.97598030969714        5.05943848382070     
  0.212382903184435        2.19145766808920        5.14470761139202     
   4.59021396476925        6.48741761833645        7.07747670719071     
   4.38430186987552        4.00326221319827       0.744416901364124     
   2.01825221880073        5.93986300627459       0.678324746214674     
   7.86101093280215        5.76385592395501        6.88789580257652     
   7.97280551905062        3.74521553044750        1.28351338124071     
   6.31385175115946        6.08072520989753        1.34531028617207     
   3.70999738413072        1.62326240200091        7.07557736834076     
   3.75590018782657       0.289245261309173        1.40419025773047     
   2.07485778529231        2.60064611894061        1.10669875645164     
  0.523988171664354        2.02626925551583        6.94104078411242     
  0.384159924797672       0.188777368413224        1.43263661426553     
   6.17737478801273        1.70262343013048       0.759935638407152     
   3.63023435739738        5.56902641407207        3.51024686440515     
   3.96183822357380        4.05395344119682        5.58525465024139     
   1.99430471894444        6.76118925565276        5.52260684999520     
  0.614687716281795        6.29078725872830        3.29034339164642     
  0.402714554876956        4.25866287953547        5.27990896422253     
   6.32399301035843        5.80636900065611        4.64918322931738     
   4.41708923320459        2.45770912088620        3.24324618516139     
   4.42732071415348      -9.980812157411449E-002   4.67190855720561     
   2.09677536577721        1.86024667675376        4.75241055521386     
   7.80155333937807        2.00670337197076        3.35330469091846     
   7.72099179543827      -0.130151682978920        5.03152375813931     
   6.08124357982775        2.15071175396015        5.53910625465027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.253689282770     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.30719698776468       0.447876098644747       1.899239049948800E-002
   1.24943721317141      -0.532439153998943      -0.266553297666536     
  0.994685019790209      -0.901076934561857      -0.387582422881489     
 -0.454061197693543       -1.45293734537015       0.556283304247272     
 -0.363048984997138        1.02411649849079       4.387075221461637E-002
  0.438561824066080      -0.822233947076481      -0.113074323535713     
  0.507249269288425       0.690987982359325      -6.029165520139401E-002
 -0.191647492296217       7.084042067105366E-002 -0.101708892695386     
 -0.481019768204756       0.113969065452026      -0.264545580055531     
 -0.586622442836358       0.385036187460093        1.28853419985627     
  0.649567556512017      -0.781031052691399        1.59609891754687     
 -0.230901066318649       -1.97603642000135       -1.15965299956235     
  0.440214078791154        1.82412059165374        3.36941988230572     
  0.419227299350548      -0.760289438020460        1.42390297204481     
  8.495763468180381E-002  9.470255149869450E-002  0.560670579859848     
  -1.24853484330014       0.554743208056469       0.160861195436525     
 -0.244802332036810       -1.06163682238140      -0.713663661319573     
 -3.765536845611784E-003  0.184838865173664       8.300761595651091E-002
  0.372877810735436      -0.139379440364310       0.420589416817538     
  -1.05674387158974       0.957345482428390        1.52799529471621     
 -0.595513559208815        2.63788240790017      -7.161296938428417E-002
  0.105873317317022       0.197655646366613       0.384099618232058     
  0.240779177840452       0.422053026907626       -1.35560393806800     
 -9.282457529848506E-002 -0.981330934291647       0.217720956942270     
  2.781992660972283E-002 -0.226213290028593       0.694720904455341     
 -0.120276676616519       0.139450790474229        1.57926502432297     
 -6.272779135729892E-002  0.622837793733601      -0.828328301188445     
  0.211094865688669      -0.279873861923735       0.393067489916893     
  0.322112729664301       0.546682706913710       -3.78406811828591     
  0.378326192107239       0.889981921087084       0.396623212440819     
 -1.776672153768839E-003 -0.235436392185738      -6.107590918313331E-002
 -0.204123254983183      -0.641124025066913      -0.768695142502625     
  0.621568931790530       0.995185946550242      -0.820169277827599     
 -0.626184105474855      -0.453706559612504      -6.738450764388879E-002
  0.186834890907509      -2.018892161925494E-003 -0.559403942011599     
  0.243695047439754      -0.442524981942299      -0.520911878168354     
   1.39139439391396      -3.751057150266227E-002 -0.411443224643553     
 -0.574986040535740       6.791916983998010E-002  -2.17304278809508     
  0.134667752208647       -1.09706734125206      -0.404844667817999     
 -0.572546938687115      -3.921574528504113E-002  0.176926553509655     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.3337015374680       -39.9401764404088        2.08798240832114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.0747656188183        1.85562490329335        5.93466780394415     
**************************************************
     Configuration num.   1205
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.573275961680781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03311647197224      -0.328625682708341      -4.456103495547094E-002
  5.208169596372731E-002   8.11364409466632       0.100975032340980     
 -3.766874964445600E-002 -4.306253225195830E-002   8.01397022457264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.19051090339794        3.93980086550090        7.07915447663141     
   5.92571443280344        4.10946286864136        7.00405368517390     
   1.85583342820366       0.201065235713324        7.35043949706555     
   1.92966884208334        4.25609033529830        2.98420118157838     
   6.12930471644603      -3.394615319803739E-002   6.87203409394500     
   6.03916042552948        4.13493006870054        2.99630961966948     
   2.13450671858782      -6.138425906450633E-002   3.29711803971149     
   6.26488526795864       5.564625650962546E-002   3.04152627013725     
   4.18694774228269        6.23989497312230        1.09890510339587     
  0.169399197054657        6.16060949460095       0.884853481712746     
   4.07532984253079        2.12143050142373       0.962199881941584     
  8.001826430219755E-002   2.24622080293327        1.32390902425095     
   4.14916329297998        6.03078884460357        5.13813240514227     
  0.152705685437707        6.28436400387188        5.10383601100108     
   4.11245659301237        1.97166955628098        5.04548672962555     
  0.222627129076285        2.20793965323993        5.13474354388837     
   4.56237516386284        6.44185729853393        7.08131994603523     
   4.36956134390822        3.91582647020413       0.743729101727809     
   1.97047294650874        5.89339879806371       0.667491061527389     
   7.76541433465078        5.75558006435146        6.89218444398767     
   7.95871860503479        3.73845199398630        1.27463498625819     
   6.29620471883395        6.09246305719655        1.32718908620636     
   3.68246602086643        1.65980410586233        7.03747981287435     
   3.65346890566218       0.315561522312272        1.41915265184721     
   2.03106389254617        2.59477552285686        1.12406994734261     
  0.492093072885390        1.99488286559597        6.95143305383624     
  0.413527239094500       0.199325648986251        1.47588172956306     
   6.16874727518550        1.68383806430571       0.774196741703122     
   3.60350610471956        5.57860246334335        3.51686158570343     
   3.99015942482779        4.03388895107503        5.66182357090754     
   1.95293330768570        6.80843169155235        5.52540692386874     
  0.556024548962711        6.24777604265949        3.29934652699117     
  0.415563944242405        4.26574433774797        5.27408872870733     
   6.28179871104393        5.76986814006528        4.60945057051506     
   4.40447991964436        2.44158541983437        3.25880273992127     
   4.46984749661769      -0.100190660189628        4.67835900026969     
   2.01639122337402        1.87244030484531        4.66467669532753     
   7.85297573696588        2.03498459852553        3.30642072568964     
   7.69292988061190      -0.196764358164393        5.03177976262176     
   6.00751750399734        2.13883462113286        5.53073238735723     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.254436930467     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.22726970301718       8.874440292863556E-002  0.293948703612512     
   1.17419053983760      -0.637298975115113      -7.008985762125905E-002
   1.14308019358444      -0.513256503396713      -0.181565458688918     
 -0.846857267027279       -1.87393514705857       0.340091538635779     
 -0.412904540158063       0.848805287303326      -3.546283090304239E-002
  0.563167042336922      -0.788080436387433      -0.183457287377137     
  0.191442584833543       0.605506622083605      -0.176326305458094     
 -0.135729918681681      -0.111801784623530      -5.316827371813367E-002
 -0.339819309767319       0.128130319786459      -0.329633828684870     
  -1.48350382968598       0.302163274457100        1.56600917606492     
  0.116246160390902       -1.56324174767350        1.46057944756320     
  0.239723876293267       -1.31784846549654       -1.42705055126080     
  0.550982729436093        1.33685553476477        3.04476326068736     
 -0.274428174048399      -0.699723140241369       0.947940803328911     
 -0.499109626005614       0.147127498577817       0.790745550180677     
  -1.76424819029254       0.345968643848325       0.148307535111578     
 -0.203105424417161      -0.682638600532334      -0.562753711550480     
  0.182530018089820        1.60142891350010       0.116207903631987     
   1.16359663971605       4.411028534168394E-002  0.302771205586284     
 -0.625309109887389        1.04986244986753        1.39630529724080     
 -0.766402889417193        2.33918583989180      -0.190154151141088     
 -5.589067315817214E-002  0.200940970699089       0.396450170792379     
  2.788047047243135E-002  1.702365027046165E-002 -0.974960062628182     
  0.246188066539631       -1.43455311138955      -4.678218765995906E-002
  0.365380220446150      -0.124608827947778       0.467289343394365     
 -0.151108422902525       0.192033741435569        1.14899717165007     
 -0.267014762478417       0.413183672802261      -0.940451837270332     
  2.220828172889052E-002 -0.482035714245948       0.378916643733411     
  0.512833108011633       0.679535793925575       -3.38331875002633     
 -2.585987633915795E-002   1.20941600861944      -0.274607548974670     
  0.308312636746955      -0.487549210627560       8.858631537354865E-002
  0.173672145576665      -0.324020296325187      -0.800364543786261     
  0.590460252816732        1.15666847768219      -0.533250483626418     
 -0.361985155243057      -0.367457053392059       0.247896939970939     
  0.287711155893163       0.104512981610554      -0.808205681125777     
 -5.587381013350701E-002 -0.485266811599930      -0.385474638570550     
   2.37749751115591      -7.492721716082769E-002 -6.719695371290152E-002
  -1.05499419340905      -0.108407066482418       -1.32370100204156     
 -1.498330709229271E-002 -0.608270138182675      -0.470836279636402     
  0.368138239491513      -0.131427586220610       8.927566099053628E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.62893544245952       -30.5151739632251        4.97717900277053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.0996845369965        1.56258821410690        5.98867616976662     
**************************************************
     Configuration num.   1206
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.573275961680781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01652952809457      -0.339199978117859      -5.118007779567624E-002
  5.209561551570280E-002   8.11991144992210       0.106692363236243     
 -3.767300346150389E-002 -4.306739517242709E-002   8.01487521779567     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.17219153645029        3.93649301615638        7.07447432563949     
   5.91727187797269        4.11286953824392        6.99488882999788     
   1.83557833113566       0.193517237984859        7.34948267082396     
   1.92495462504991        4.26034403351253        2.99623142020505     
   6.10330173968538      -2.465110442501740E-002   6.86950769156650     
   6.03342598748901        4.13380133548709        2.98159525893151     
   2.12478126952519      -5.507297822485985E-002   3.29334413825063     
   6.26904899644938       5.320702364234467E-002   3.04039453165022     
   4.14992771648095        6.23709957803005        1.11394272871056     
  0.168731229293967        6.15640511520432       0.879175495145188     
   4.06353283176728        2.11797998237124       0.969054801431907     
  6.039024764425547E-002   2.22632708848317        1.34306881860370     
   4.13623265537005        6.05923339638728        5.16829998178838     
  0.151230487895190        6.27181340314098        5.13128570251849     
   4.11991067727609        1.96794512737249        5.03785540430495     
  0.225712141820995        2.22727953262802        5.12782883945495     
   4.54112719707542        6.38892495098639        7.07202980934088     
   4.35736538242726        3.85475496400940       0.743424494371791     
   1.94115331175985        5.84809431367288       0.660444265994509     
   7.65936214800925        5.76865663264892        6.92135311230103     
   7.93380577622293        3.75977350038997        1.26326633309039     
   6.28491853911939        6.11188537230800        1.31662476787621     
   3.65315629774831        1.69770240351968        6.99279031907180     
   3.55401482254823       0.327351952710600        1.43332053081940     
   1.99409797057607        2.58657829520811        1.15351580001351     
  0.455856426864180        1.96966752461763        6.98420900596115     
  0.440007174543056       0.228422775803081        1.51006240950361     
   6.16148117322505        1.66204540676297       0.790048397113055     
   3.58582283663014        5.59556296139926        3.48514144323898     
   4.01715911085387        4.03116941039076        5.73148574765758     
   1.91393033715335        6.85293013888595        5.53745460645614     
  0.501008447248399        6.19964876972242        3.29556990454559     
  0.440220374624459        4.27772490713786        5.26136947804613     
   6.23253330971512        5.73621115269430        4.57709129439978     
   4.39377329682532        2.42932926315921        3.26105466518616     
   4.51653774383399      -0.103546351033188        4.67821591217551     
   1.96773608129823        1.89023685519410        4.58103449116393     
   7.88906133693925        2.06909141251233        3.24530998418736     
   7.66571959184330      -0.260427295606104        5.02453905901225     
   5.94335426596976        2.13043708019025        5.53022074774905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.112654324366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01636872864127      -0.165446458128834       0.589494219840806     
   1.08780950915555      -0.740731768594837       0.274076817716080     
   1.19712065531509      -0.209478139574632       7.574538288020849E-002
  -1.06320515092339       -2.10210014174563       0.107793998817950     
 -0.379908037461113       0.620504041577427      -7.116684616742341E-002
  0.610995502150504      -0.694256455781511      -0.349318433279995     
 -4.630277941039493E-002  0.409879129804172      -0.267587599759287     
 -0.147994062812127      -0.381444595738546      -9.422330736468221E-002
 -0.195737950213652       9.387894908800036E-002 -0.305469670649227     
  -1.97871693487238       0.179762344974602        1.89798867595348     
 -0.355065137889133       -2.32359508600917        1.38307135737335     
  0.653996768264280      -0.320586808074299       -1.90462196256222     
  0.388427405169748       0.625041104168836        1.67917201045254     
 -0.900612071182815      -0.594881159936708       0.272534706610608     
  -1.08962584212168       0.247190362609887       0.732791250492033     
  -2.01892424313918       0.171410105702613       4.960546610665434E-002
 -0.168348932418575      -0.186761755839817      -0.163972632757238     
  0.372212627007032        2.72256198622068       7.026458824447064E-002
   1.59337972522521       0.267215902705417       0.143397680381356     
 -2.218441458192157E-002   1.14465076516350       0.739710250512390     
 -0.839648296062145        1.57795339117481      -0.320652832189408     
 -0.307796505955506       0.276528327391222       0.408745730958654     
 -0.161653207548168      -0.399817046592502      -0.429218190611554     
  0.665849284707699       -1.61502314384676      -0.417549290187736     
  0.628223408151408       8.708130755463865E-003  0.182730786990753     
 -0.191767283831554       0.253293883311212       0.432029403820115     
 -0.482072175520499       9.164506195757791E-002 -0.992654991438596     
 -0.233575685012772      -0.648789640133023       0.326648506046736     
  0.900189050031066        1.02987954333484       -2.23260330571530     
 -0.562593052843941        1.35792239975237      -0.929124332898604     
  0.627009371298648      -0.755347841160288       0.182286491001410     
  0.401719516188433       4.116609469369363E-002 -0.437082288073839     
  0.486571211109159        1.20292984520688      -0.140455492081228     
 -1.616065007098554E-002 -0.248951250527168       0.640251460168786     
  0.372265321144426       0.128382137043790      -0.929664172681009     
 -0.381536731503471      -0.485867639318345      -0.155058744864295     
   2.81811183131879      -7.554604917329798E-002  0.367150309805745     
  -1.44254385849902      -0.241936211474473       7.781365438157370E-003
 -0.112834429726689      -7.998706873158971E-002 -0.449557928299241     
   1.34445263330874      -0.186408064852798       4.297998680457532E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.83883936045386       -20.3045415828714        2.35309834591293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   25.3862668666353        1.13042891544182        6.16841287202091     
**************************************************
     Configuration num.   1207
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.573275961680781E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13059333184111       0.107759850636688       0.339703773483850     
  5.197949169556688E-002   7.82962649423919      -0.271412282446070     
 -3.855872260361981E-002 -4.407994030392166E-002   8.20331064198672     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.77430309102639        3.83012730496178        7.42773935115801     
   6.13870185433758        4.37962606637616        7.32147454089199     
   1.74792886514541       0.108573584844168        7.31022239111407     
   1.95096572732546        4.15614643855810        3.57974738660110     
   6.11416804186841       0.410530946169242        7.28521691958575     
   6.05684045259513        4.38511888261733        3.05229118025273     
   1.67717556186133       9.070400104167559E-002   3.23659544977047     
   5.78514707120803       0.571486174240676        3.32858060741423     
   3.57361618215665        5.90164190336374       0.994917000763134     
   8.01992324997195        6.26467052663582        1.23123979796847     
   3.84961458955044        2.30344156564745        1.25577929522286     
   7.92572662829374        2.24469148067390        1.37594041443864     
   3.85698431100425        6.24915423970284        5.20524491920566     
   7.99463927244239        6.10992961073960        5.47816528996472     
   3.88384300204246        2.25321627643303        5.43163751742097     
   7.97875627827084        2.13736546544699        5.33575094377749     
   4.29762824361827        6.48866110626016        7.38168781175254     
   4.35906668645520        4.15246100054472       0.861280412995874     
   1.79726365871422        5.75480527439951       0.306280943548896     
   7.84190841947132        6.43724956005322        7.37804748049701     
   7.77828605987777        4.16799417073527       0.844364860559119     
   6.26218135887121        6.52760309410089        1.51074451822516     
   3.44844030837987        1.94385576256744        7.26360288706287     
   3.47274508086866       0.235044196298083        1.50378110647942     
   1.81224235908573        2.74927646634909        1.29035719816011     
  1.311997495040261E-002   1.78646741700716        7.39607285940773     
  0.160139154531127       0.210379290775968        1.51041198331564     
   5.79757692197684        1.90057549935305        1.24734924225019     
   3.50164242739832        5.72017296918570        2.80343371492596     
   3.36564723969056        4.34584914398068        5.37087477778336     
   2.02877567132488        6.71683332353312        5.05852278856720     
  0.138140186325836        5.79077329109688        3.07220455493308     
  0.110982009748436        4.16677914686824        5.46214706614917     
   5.75812611252381        5.61405105873182        5.13007804914729     
   4.16584142860178        2.50015013947166        3.51111128299191     
   4.35416033480128       0.288114432832179        5.19312132609965     
   1.69784020710333        1.59238315719285        5.06159086226738     
   7.41817391219915        2.46911557832693        3.31512899171320     
   7.59961847379173       0.200424117220650        5.37749670367754     
   6.21505179394594        2.32791672579036        5.74876015478079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.187747518707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -6.592151040501108E-002 -0.802510255213632      -0.922853024737849     
  -1.28541498200882       0.142502056343874      -7.553200034249459E-002
   1.27610093861270       0.131843457683376       0.923196009084024     
 -0.130731305978150      -0.519966447931389       -1.31008575786663     
  -2.12126050313199      -0.355876730206264        1.05354990347922     
 -0.939510842848630       0.422041448632018      -0.157957566822416     
   1.41007041104891      -0.328522712296576      -0.133221622972278     
  3.731263888993733E-002 -0.408169678285564      -0.870382266759245     
   3.27206703737296        2.66251858211368       -1.39293554860784     
   1.00534539995588       -1.08566658512019       3.371946739220330E-002
 -0.268161607795468       -1.37167643331027      -0.125181078550114     
 -0.130737375541926       2.952450468362039E-002  0.833137750077442     
   1.71867786078067      -0.627430951148250       0.557435725510761     
 -9.745144301277114E-002   1.10809272982820       -1.90277433924822     
 -1.571087127959291E-002 -0.176348833015533      -0.967790088507151     
  0.112567080937608       0.494483974423259       0.970959751718890     
 -0.199998657096602      -0.768592446991044      -0.339197886066718     
  0.434593012396953      -0.158586060900202      -0.386589195808715     
  -1.51302291056120        1.63371677428796       0.759714141467517     
 -0.893678954268664       0.341450354733551       -1.33818058284650     
  -1.08399507320406       0.644737678276700       0.612580702992164     
  -1.06566534640629      -0.635705370902800       0.486863498235036     
  0.256182006545656       0.272296885988327      -0.343803578060851     
 -0.751990722838586       0.538691775432881       0.876880017782417     
   1.30384447922984      -0.514555720401199        1.14334158704116     
  0.207042706514730      -0.325641204623397      -0.513820363214043     
  7.936245712408668E-002  0.731290802499928      -0.553070130350028     
 -5.134740016172155E-002 -2.336072521474171E-002 -0.677525354580955     
 -0.380987222434236       0.168682618194051        1.77468697751143     
 -0.173115319930386       -1.26089830043855        1.04722237672260     
 -0.447441106356887       -1.06343612026268       0.335139151224709     
  0.354225512315428      -0.571110737501874       0.794240414558884     
  0.617142716381545       -1.07715722743735      -0.153817975253298     
  0.328246290715231       0.257916498717144      -0.236787886773360     
  7.931936260607043E-002  0.222781117136991       0.196477881571278     
  1.656284422479085E-002  2.065266403996635E-002  0.140755369536920     
  1.193927342580681E-002   1.57678237927966      -0.517176942792954     
   1.04265282865931       0.242372985687340       4.465287167084960E-002
 -0.132546886205605      -0.484517668257277      -0.361267520765090     
  -1.77876913035068       0.910845507649518       0.697447659344914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.12960929211771       -5.32822778744614       -15.3053110235752     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.13149812641974        25.3020305106744       -3.79478686821219     
**************************************************
     Configuration num.   1208
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.550206615703399E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27643911618838      -0.167343269359980       0.141613898579557     
  5.215903688045753E-002   7.92772407880512      -0.173709194653101     
 -3.848670238941078E-002 -4.399760752604680E-002   8.18798844897342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.78930163946899        3.78872247220769        7.38276760468825     
   5.91237058707035        4.11393964680510        7.29122217301450     
   1.76055348245446       7.439810929185189E-002   7.32890739095970     
   2.03036691967973        4.00851605364289        3.32141941727578     
   6.05810522421710       0.261304003988637        7.22451416904334     
   5.88759343058371        4.34593660045868        2.95526671097836     
   1.74161301417980        7.78015488489347        2.88990357133903     
   6.02987307166195       0.301053801960911        3.23189846828648     
   4.20045162480929        6.26173276242704        1.14662296030332     
   7.99374027612968        6.09981133952285        1.07665957170367     
   3.83459364633157        2.02281168635455        1.24985645686573     
   8.05017112385654        2.10536450954301        1.28326552377298     
   4.13886953159252        5.87123119539740        5.28689370506266     
   8.05492804103501        5.93098069887380        5.11234242097686     
   3.81400991643180        1.99879086551108        5.26414009482112     
   8.08315956557879        2.20850896923118        5.27095909209402     
   4.72337684969025        6.26450766032611        7.48930607579407     
   4.27474753984795        4.13329610573848        1.14072744282422     
   1.53578110920441        5.98000621835312       0.643789061358570     
   7.67231075409486        6.30710244222006        6.99702861518909     
   7.74933516021334        4.19083812504108       0.889939342653566     
   6.13627699314648        6.32240707945624        1.58282878953565     
   3.27144542083187        1.86540842758405        7.34876967746251     
   3.37906960579990       0.131856210123231        1.22560322595065     
   1.91316580998300        2.36838624401845        1.63309319696129     
  2.035644959395176E-002   1.92242185913356        7.34700947997198     
   8.13786657594629       0.217919794421143        1.57177882320870     
   5.56657503813476        1.34354515418455        1.01946341919683     
   3.63512361461604        6.00741776795973        3.01242530192446     
   3.68153986105727        3.92343851597400        5.39348053577878     
   1.84981256819403        6.50537952759993        5.29166839686711     
  6.706321636410932E-002   5.98542045107210        2.97949778282809     
  0.245370370396354        4.18937337055876        5.53533442475905     
   6.21439710820729        5.65986305165701        4.86198898247346     
   4.49676904006000        2.25876316553198        3.40314754254781     
   4.27197138029828       0.200893047226037        5.38507690829065     
   1.85375757816411        1.79971490898469        4.76367871529749     
   7.70855930202817        2.49199178354510        3.13718313879093     
   7.75576360349708       0.262761105447458        4.93331482845911     
   6.20634661129662        2.31639487107942        5.77831258520635     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.846390494036     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.355459967531369       0.887382334283712       0.239508514657122     
  0.942644132110805       0.626593910116039       4.818945945804307E-003
 -0.332655587268908      -0.841720955831716      -0.236344348387476     
 -0.483722487856293      -4.863043494374814E-003  2.119663415338823E-002
  0.304469105639511      -0.514859493307958      -0.861194344085953     
   1.18357687101426       -1.59320970995290       0.196346985425268     
  0.246838351900474       0.644323944624506       0.892560216296112     
  0.270978255318372       0.796608556802277       0.748053125854784     
  -1.33409297820711      -0.609460689761992      -0.726983647410939     
  0.167041413347077      -0.123369331460824      -0.286562914063980     
 -0.232434628172217      -6.267923370934661E-002  0.261240370554017     
  4.037499699849612E-002  0.824140062152308      -2.679807153840518E-002
 -0.922614132318740        2.20478472307959      -0.259640459467234     
   1.35734703606308        1.18740137043035       0.879602939462525     
  0.583105114600851       7.563960939850979E-002  8.956253507477785E-002
 -0.106020818852127       -1.98722026280739      -0.338249113888533     
 -0.995597503073562      -0.876250551547281      -0.885684959138672     
  5.363496016804609E-002 -0.326483814879131      -0.866070271903473     
  0.907745137661010       0.192327416305734      -0.512731336597839     
 -1.247795809570888E-003  0.245217512990171       0.461152098621296     
 -0.937684428943306       -1.88775383283650      -0.716263978272343     
  0.309066055759714       4.438258192624225E-002  0.313081844558954     
  0.190854180975651        1.06417549614686       -1.03431597762012     
 -0.939750070807138      -0.794598506529586       0.639529003396160     
  0.453898814967322       0.855666230458166      -0.341730360929383     
  0.804771371623327       0.250559952641768       0.632841647413463     
  0.290317043079541       -1.10255294323032       6.022135290608129E-002
   1.29180490494442        1.37824690251531      -5.181578089021741E-002
  0.154015318413408      -0.134643848853922       0.168662779638576     
 -0.568831496272058       0.551890412462710       0.476334307887432     
 -0.344380365298487      -0.362891974807854      -0.230297989977681     
  0.781858072851945      -0.459174587494868        1.47572204198826     
  0.405621506044076      -0.568366982717738      -0.395335382126957     
  -1.46326644296145      -0.151951245611577       0.133862443192303     
 -0.633654617488952      -7.850686973042471E-002  3.842581113978866E-002
  0.538983624706995      -0.969864971251171      -0.335942659993452     
 -0.502568217191897       0.793797708540254      -0.133631565412821     
 -0.362740541476652       0.242168004116931       0.168520964547102     
 -0.153498240473791      -7.192044921670143E-002 -9.411936501758812E-002
 -0.604729856381238       0.646693059382414       0.428411316786419     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.7561843261256       -41.6334807318121       -61.2374330815259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.3681137932701        8.34814011907828        13.7125552754187     
**************************************************
     Configuration num.   1209
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.550206615703399E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26877565143607      -0.174623647851134       0.119809178036282     
  5.214263588302518E-002   7.93101075878992      -0.165631075977716     
 -3.843038110567355E-002 -4.393322160614075E-002   8.17600617997892     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.78048115210124        3.80857625551036        7.37534980869588     
   5.88482631912989        4.11276190116221        7.27139410129783     
   1.75269816822083       5.560642929526698E-002   7.32134689804050     
   2.03450082702008        3.99975253913980        3.30180339252472     
   6.03135531504041       0.246798957176295        7.19885438740740     
   5.85796899078985        4.32779941817523        2.94364551661147     
   1.75327246083123        7.77667510808032        2.88555385199456     
   6.02915990361004       0.299135472905160        3.21156006168834     
   4.19180695007316        6.26615801254827        1.15440507304710     
   7.98181780471264        6.09781747214771        1.02476816163977     
   3.84481819299432        2.02770290909545        1.22145982625643     
   8.06329675427224        2.09057939537633        1.25300043385309     
   4.11354423469127        5.87586440364695        5.26383417073156     
   8.03782844728091        5.93607151097585        5.11548924718804     
   3.82645235267457        1.99095398126345        5.24721815369854     
   8.09388125274233        2.20469673069315        5.25132132572389     
   4.70982468259877        6.30460531412354        7.45986621849504     
   4.28272197019103        4.14610922733473        1.14493130661924     
   1.51467802091044        5.96890145815408       0.626409556529859     
   7.65646854625497        6.32242373478045        7.03410998133721     
   7.70359808043017        4.19660302593226       0.812269656046699     
   6.15513379875431        6.32833845359632        1.54634110560960     
   3.30270220662329        1.92764688549118        7.31982691171989     
   3.35142265243022       0.164878785929259        1.21444329485402     
   1.90177636916332        2.32713474297800        1.59773110969610     
  5.903049981987625E-002   1.92143583150472        7.31859669184983     
   8.14863592142005       0.209414679347361        1.57149004713796     
   5.51154658860193        1.39007933850438        1.06711455589162     
   3.66434730800809        6.00357175032780        3.06615062320230     
   3.71008271691888        3.92067458823497        5.32293982751802     
   1.80156885889929        6.49436282646001        5.23162626200637     
  9.562034888690486E-002   5.98691287527921        2.99824142853537     
  0.269154924672485        4.16056052344345        5.51365457202290     
   6.19392553954136        5.67245263137054        4.85904931075346     
   4.49800123088775        2.24064444185276        3.41415158742186     
   4.28156592441003       0.164425357484874        5.32945632513087     
   1.84410545125393        1.78498248469735        4.76475863699857     
   7.64774589568915        2.51287674682292        3.10005641813192     
   7.72902535100992       0.240338628062446        4.94633091166803     
   6.24475321430261        2.28918178762516        5.73760745034713     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.883505085680     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.402698726140234       0.624949296578443       5.201107015540257E-002
  0.953407537183834       0.527577874377170      -0.200648216718463     
 -0.224567057602662      -0.374547302643081      -0.450471668332822     
 -0.616332730934678      -4.692986635753668E-002  0.213522913988919     
  0.461140776128918      -0.175276600208622      -0.808693980680838     
   1.44290771163325       -1.42783124768574       0.478358325003082     
  7.663734676658042E-002  0.688050089797325        1.16799076719220     
  0.360413488131332       0.734213497160617        1.04773992381250     
  -1.10600369299286      -0.344767718301458      -0.731840012835912     
 -3.412720504004644E-002 -0.143540425357867       9.673454574764129E-002
  -1.39317380510623       0.354423853382331       0.520763589105865     
 -8.917695605238930E-002  0.947749316537529       7.192674338680524E-002
 -0.749838883736979        2.22128803862199      -0.349037199652996     
   1.41219762733239        1.06565702716841       0.393227988026915     
  0.463372893551403      -9.623408047439330E-003  6.659776325987896E-002
 -0.127256387200321       -2.51135182636853      -0.428538209188535     
  -1.27189500732087       -1.15099922210909      -0.618219008829176     
 -0.166252604914294      -0.206654686331913      -0.925270888577855     
   1.32482104152035       0.187412242787175      -0.502433040149357     
  6.871539131772821E-002  0.216564405502645       0.435969927168339     
 -0.743885895854159       -1.92736536050063      -0.535992548039583     
 -0.121252258073322       7.142469175419722E-002  0.371927711534660     
  0.165308997227557       0.623992479205026       -1.08737810604077     
 -0.753773206148689       -1.54009061666649       0.538648530349848     
  0.406446300799020        1.27760740940671      -0.164693689791246     
  0.715563129984599       0.129494840609026       0.859139335190225     
  0.140595436268846       -1.10056547171296      -0.127796823343117     
   2.62899775145582       0.711684289170782      -0.771922200909994     
  0.113616066032102      -0.119279993260967      -0.443271707877779     
 -0.610836812605392       0.665463249662539       0.593075568590347     
 -0.171026593063904      -0.236509186930962       0.250895804228227     
  0.588637116036975      -0.508893536413404       0.877327672262562     
  0.453401973777035      -7.596115311730395E-002 -0.227885809503988     
  -1.23662442770460      -0.279095835126900       0.169416246497153     
 -0.725951133653156      -4.634414181363368E-002 -0.133723532504825     
  0.408655957784921      -0.638133778082704      -7.388591880248681E-002
 -0.494027841187365       0.826029552651773      -0.252408955184555     
 -5.953769865699209E-002  6.266981634877138E-002  6.650746828263442E-002
 -0.102695726652939       5.845511155191695E-002 -0.181125351921393     
 -0.953023052415722       0.868474702120792       0.698882766301257     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.2175871474213       -41.8406032799485       -66.6399761208566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8131082369145        8.43608356364719        15.2768143376686     
**************************************************
     Configuration num.   1210
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.550206615703399E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25806279593666      -0.179382248378397       9.778750698673205E-002
  5.213029948596117E-002   7.93419027135572      -0.158572923104898     
 -3.837556862414662E-002 -4.387056053360824E-002   8.16434490640264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.76926117245341        3.82996725548800        7.36767374155634     
   5.85650690206889        4.11407774197422        7.25032462741492     
   1.74329381254073       3.566307765659551E-002   7.31273847377975     
   2.03651386768811        3.99265551615125        3.28104042305394     
   6.00303933994483       0.234440288936421        7.17236964944058     
   5.82916790154935        4.30697969400144        2.93181951273374     
   1.76595499061409        7.77651221368424        2.88077458072853     
   6.02669880248714       0.299921532488256        3.19259708534010     
   4.17667456793104        6.26873872608171        1.15783112691741     
   7.96754467775163        6.09824335528775       0.974875495959779     
   3.84869643932371        2.03398187261690        1.19646941818677     
   8.07147371011958        2.08332333562444        1.22317974734291     
   4.08334756118401        5.89306157859917        5.24131988753146     
   8.02508095438329        5.94681660355691        5.11957420942485     
   3.84055039546488        1.98626195081402        5.23101761814386     
   8.10356137526278        2.19154121103607        5.22885997856415     
   4.67379545473581        6.33241893915216        7.42259260185529     
   4.28640934697703        4.15336459052709        1.13270892139934     
   1.51697403615687        5.95932156009572       0.597991526653741     
   7.64385588277469        6.34353117501256        7.07420508181818     
   7.63719915548192        4.17585150426888       0.727767067366370     
   6.16749802375075        6.33682634274551        1.51768825720143     
   3.33796131871445        1.99963632828573        7.27026546632682     
   3.30455326389805       0.179374477950401        1.21473911106496     
   1.89788157948680        2.30422508003312        1.56110803261387     
  0.104843814109431        1.91779110069147        7.30593193884983     
   8.15634717051542       0.179975396184186        1.57111930245979     
   5.48827354853808        1.45158145429172        1.09926851118508     
   3.69507044012739        5.99927022058025        3.11416387690051     
   3.72940500603528        3.92825896805430        5.26027506963878     
   1.74678439950298        6.48031227575450        5.17569269499291     
  0.129622853246781        5.97850056148822        3.02518649171579     
  0.298003935936358        4.13258272535410        5.48614002084305     
   6.16075756067862        5.68308082932345        4.85320526441839     
   4.48739510702514        2.22211974523068        3.42029980160810     
   4.29271923691847       0.117306832022807        5.27658965666892     
   1.82244814916209        1.78794782891518        4.76099393961234     
   7.58068589795832        2.53512213689054        3.06576240723220     
   7.70153801615324       0.227626802207064        4.95783949452422     
   6.26777269264823        2.27155177594072        5.70279904223642     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.042291315120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346026643591149       0.381461598717837      -0.181234560610042     
  0.775078040031865       0.381779923224792      -0.434099461410213     
 -0.154687860030448      -2.737473994386129E-003 -0.563602924551792     
 -0.709436907880259      -1.580686024068285E-002  0.511594321603908     
  0.565045888583238       8.992079740797444E-002 -0.828144979744150     
   1.57434366035210       -1.23603564917235       0.741732331725240     
 -9.962070533138231E-002  0.687730052083253        1.44981388564995     
  0.413510344951126       0.649108392275420        1.26437077219454     
 -0.910593508029117      -0.242416585224225      -0.724922671798823     
 -3.354521674653467E-002 -0.374142064429892       0.461509786716451     
  -2.36672784371208       0.656262632073940       0.584101838073276     
 -0.293940323207200       0.785593406129268       0.181183238890043     
 -0.534696970376064        2.07394384462565      -0.399249104048568     
   1.10903484912149       0.753921239354308      -9.149811895208665E-002
  0.298768608793734      -1.237165348889336E-002  0.116297093668644     
 -0.215126988559952       -2.77997111757856      -0.433737639684146     
  -1.41730520804295       -1.26582284968010      -0.415747113149265     
 -0.370488560103081      -9.568623469188610E-002 -0.876462082735700     
   1.23066735611054       0.139251971573822      -0.398275705788327     
  0.135063411435089       0.203030290733591       0.389877603892512     
 -0.322199803391770       -1.54057683746094      -0.211558335983550     
 -0.437654370418927       7.051984574746858E-002  0.343980665467955     
  0.207877269439525       0.150473801177875      -0.886840394476911     
 -0.289947708300638       -1.74033120696584       0.314428079083752     
  0.284005362991768        1.54188495305648      -4.780236280011774E-002
  0.573816484396614       1.848862687205301E-002  0.845161524954946     
  5.290356669660882E-002 -0.766649423604466      -0.306616912613512     
   3.52330114221995       6.529211864944273E-002  -1.20762847634158     
 -5.238998127011882E-003 -0.123455626087662      -0.953458101283009     
 -0.599465487409579       0.825075196099916       0.626406006159135     
  0.187195066620110      -6.816248684213118E-002  0.717194089044498     
  0.401908048073775      -0.535533869890281       0.130777864357396     
  0.463793450544284       0.324048971015358      -6.293073503384074E-002
 -0.786624061592477      -0.337420487859453       0.266675458668939     
 -0.758782719130359      -4.944792959123749E-002 -0.340677408462171     
  0.251514202866721      -0.262792341413011       0.151970614024249     
 -0.476893619055081       0.762305470753796      -0.399329801773006     
  0.289097729302060      -0.166337618687066       9.624786433407308E-004
 -8.414646444373111E-002  0.104425603048246      -0.233641232743189     
  -1.11642127624381       0.963959651058726       0.884742919793237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.2186576214143       -41.7865525724263       -67.9574617658629     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.77915969573423        8.83629290202581        16.6523703554883     
**************************************************
     Configuration num.   1211
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.550206615703399E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07892436380478      -0.174905195825590      -0.266013027107135     
  5.218628170663294E-002   8.04016916380830      -2.344450858278919E-002
 -3.721707821866609E-002 -4.254618606076629E-002   7.91787780290040     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.38118446742358        4.09464873450949        6.94888085096963     
   5.63606386452749        4.04469415204673        6.80997997125293     
   1.57461423736543       0.149307348781712        7.18129106734154     
   1.51042080031486        3.92761183825625        2.98985093486723     
   5.39844708696293       6.794445674025885E-002   6.61474732954469     
   5.64477228047699        4.09118290778941        2.61453375749941     
   1.36004571338606       0.180321430590023        3.06988314941779     
   5.49062303400988       5.558148855310381E-002   2.66920147344103     
   3.57079868636088        6.00530744351881       0.912793060282602     
   7.70862582829702        6.10339988935573       0.783786997156539     
   3.54766490006074        2.12857298557507       0.787017109170384     
   7.67012402571550        1.87510806219503       0.627490837470264     
   3.51334626345148        6.19997035838255        4.66716036755035     
   7.72954868796278        6.10061654240277        4.74153066732941     
   3.43990721065161        2.24478720356382        4.72780980575960     
   7.48609962446264        2.10292295113293        4.66566098418727     
   3.72994151761227        6.49413504658342        6.62552727854910     
   4.05172886446842        3.86413735813947       0.624791150957794     
   1.74455201035594        5.94911306865668       0.637754544395569     
   7.49083540951869        6.58025520688498        6.56762957689058     
   7.22479074391155        3.97365616422313       0.563506591175590     
   5.43786202831753        6.10546991773451        1.12225719586867     
   3.04958471542465        1.71429792755602        6.73880215842986     
   3.10410350405401       0.332260806386304        1.21534390150041     
   1.40403613513729        2.81892514363911       0.840716923427773     
   7.66041893625666        1.92804411344408        6.67175980926107     
   7.85070572782088       4.182099550700569E-002  0.878311170996274     
   5.71623742062897        1.66823965631624       0.807257379435278     
   3.38352299293905        5.80925585978891        2.82845523547996     
   3.22807427897534        4.12680768019602        5.09937698650504     
   1.48622984455580        6.82008738341258        5.05807183661494     
   7.96413144527999        5.67360701224964        2.75957850110403     
   7.77614131116534        4.06364040268191        4.97159751686187     
   5.61336304988774        5.78050972043068        4.50176462025946     
   3.69354457105071        2.75787221480501        2.53306557328165     
   3.72151822922896       0.298514227139535        4.26809422400011     
   1.41162409313227        2.11079225072313        4.56968276384200     
   7.40281479934333        2.19100748535396        2.60173882375471     
   7.16244179055286       6.442477560639152E-002   4.39453937837127     
   5.35930765453533        2.57008731092440        4.74446470623559     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.825734042708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.771553320157620       0.107571588258175      -0.961837188621495     
 -0.518435200327763       0.454122436204324       -1.55598978601241     
  -1.04927496392448       -1.48654592900995      -0.948085533169909     
 -0.120331800814288        1.29021450947383      -0.221163043557512     
  0.682340560396686      -0.278788964363033      -0.685044865728899     
  6.457241933516059E-002 -4.908935078187093E-002  0.680664463949809     
  0.516350955564222      -0.447638374551258       0.779349469546044     
 -0.158184042866156       0.337367934159267       0.327493500178489     
  0.166145573696304       0.273392503765149      -0.576953187684780     
 -0.403478057880562       -1.16858400757041      -0.506034124069978     
 -0.134086585360427      -0.113472590976233       0.186698230493247     
  -1.99029258541303        3.14711585887033        1.59241722199767     
  0.695316026201358      -0.546441294908017        1.22110408238402     
  -2.01693814823612      -4.596865013544747E-003  -1.12953089084216     
  0.546577183314345      -0.163704403655300      -0.118952703853367     
 -0.622493601616009      -0.709578937113626      -0.291605352918776     
  0.601096335857803       0.363010877018161       0.838371566615934     
  0.401138396955976        2.64997149503604       -2.61196503563827     
 -0.919358385060098      -0.232209584434771      -0.384609660555103     
 -0.602841342396842      -0.776172006609223       0.406444741766470     
  0.358995607318198       0.573139283034842      -0.389724597929656     
  0.773978704331960        1.18861255595127      -0.440039557094914     
   1.75104885553265       0.660727107210795       0.910352656757346     
 -7.639878892449155E-002 -0.781862205150961       0.183510184118105     
  0.321128960302801       -1.62611724533458        1.08269197579078     
 -0.242491577952828      -0.631754664344719      -0.977140193821193     
  0.794519275391762      -0.454804565428810       0.525054381362874     
 -0.771491587605179      -0.920225257340950       -1.64780409805712     
 -0.686218058650250      -2.921460646976095E-002 -0.129520119666672     
 -0.954272538682059       0.274860789982806       0.256995645066669     
  0.901064560477427      -0.270747949018665      -0.203577134224905     
  0.125333285057096       0.729284282621007       0.781241983522344     
  0.396428153423882       0.353468669702389       0.336990478661226     
 -0.123971362550939       0.614068340927184       0.298075192872771     
 -0.956366806160409       -1.37179897981883        2.24667106168814     
  0.189508841656395      -0.163921979021634       0.297255580382516     
   1.09276071130070      -0.576963025027609      -0.491479322722609     
  0.767736065058984      -5.919231727871739E-003  0.559123392479405     
 -0.186637239362509       0.458888689926733      -0.175730075787082     
  0.657506871306509      -0.663099550200889       0.954860338298593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6782019987763       -6.68949482169110        3.65786749686285     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.8060477842146       -15.3650211204226        26.1227707579481     
**************************************************
     Configuration num.   1212
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.550206615703399E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08395198356031      -0.184540507545712      -0.260735065845272     
  5.214861496504700E-002   8.04679063041353      -6.178797969180139E-003
 -3.721893146078525E-002 -4.254830466835693E-002   7.91827207739473     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.36689746032901        4.08081166844340        6.95065124923761     
   5.64684099449720        4.03473388109618        6.82414893251918     
   1.56212441936887       0.148471334199987        7.19885687339482     
   1.51106503615781        3.94844413313027        2.99242606808191     
   5.40366321568440       6.658373085984058E-002   6.61601025243807     
   5.63526267508434        4.09923075158974        2.63016454635762     
   1.34448007254772       0.177285063037684        3.07072494347271     
   5.50194351926128       4.969371312273650E-002   2.68379149441537     
   3.58887774903721        5.99953463273521       0.899524887005875     
   7.71548158201496        6.11241612903705       0.807968849518290     
   3.55509388251593        2.10321812095958       0.812444546513047     
   7.64680671804054        1.85580409926155       0.640508618359797     
   3.51232002915158        6.19158566993291        4.69359428066539     
   7.75948600498770        6.07516415592147        4.75680992990659     
   3.46396400320372        2.22770653604062        4.72663042722203     
   7.46857650661134        2.07727521467447        4.64725619747415     
   3.68858351699017        6.53215685648940        6.67916800412837     
   4.02452142706426        3.83625429200217       0.666908759714430     
   1.72811138718747        5.96116770459021       0.664059528659048     
   7.49965655243482        6.55983597958451        6.60347144182060     
   7.29366250197816        3.97796226755384       0.602104077759224     
   5.47630690184235        6.11282591726733        1.15576797459757     
   3.05426864455666        1.70182524595402        6.82599347685271     
   3.08396521646112       0.267917119795438        1.20846798939468     
   1.41502094058241        2.83041565832606       0.820195997043489     
   7.64808181709257        1.88784659488232        6.65886424109011     
   7.83507083796418       8.959685106296193E-002  0.898829244555402     
   5.73299905322597        1.64866808119493       0.785340788980547     
   3.41424349903139        5.79816879274889        2.89279550053172     
   3.25548599105800        4.16705913553365        5.10633853283418     
   1.45656421405294        6.81754668839906        5.08657549337442     
   7.97669344589053        5.67266170640604        2.79045374007178     
   7.77749673952822        4.11286347105015        4.94323901025988     
   5.65300757013652        5.79944383041322        4.49280336552479     
   3.64683339772681        2.72660696070509        2.55203487477614     
   3.74847609706297       0.342787402617635        4.34267292773371     
   1.35870355359426        2.10320322098162        4.54529517894536     
   7.48333992612000        2.15815002009224        2.58085494802994     
   7.15137899259499       4.129464329422154E-002   4.40965663021575     
   5.36057662344862        2.59879743806273        4.78262115461945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.678472123109     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.806509162826044       0.217130914042534      -0.722689763364258     
 -0.371475367620682       0.391630663689106       -1.20452621619955     
  -1.02766163246228       -1.46089578944072      -0.948956006320564     
 -0.152859562743235       0.952638982165397      -0.457983866786323     
  0.643140522591285      -0.274651704783070      -0.676813362756802     
  7.240873033132841E-002 -5.073491558536750E-002  0.709494616242787     
  0.500775826135874      -0.184161512449169       0.667111583631057     
 -0.204638028950155       5.848386044196442E-002  0.288285936103237     
 -0.294351591566953       0.439826298240669      -0.147996167640211     
 -0.370222317875415       -1.11263812416568      -0.543689380047842     
 -0.553381063293130      -0.590004887700030       0.167189359331236     
  -1.22203338933297        4.29094262878619        1.03954614364844     
  0.689769313896350      -0.423654687598630        1.64651054124424     
  -2.96768533980464       0.378636752485836       -1.04541163739346     
 -7.286666672041942E-002  0.568806443194434       0.216601307892897     
 -0.413965004554068      -0.377643824591072      -0.138444835227309     
  0.800819320852864       0.132068396433568       0.578940833867285     
  0.929789674722628        3.22090967355906       -2.80157712853005     
 -0.436996119873514      -0.363917861379572      -0.311305702926549     
 -0.654187061975502      -0.842015251010469       1.499710210673120E-002
 -0.289591177523814       0.365940531359489      -0.709900211160628     
  0.374513671158360        1.01634970863624      -0.515249681063050     
   1.83301081724606       0.834603276175594      -1.157009773079007E-002
  0.174952403188418      -0.292497832213618       0.455851467390541     
  2.423883575132598E-003  -1.84220789737138        1.24195393085698     
 -0.320894275340342      -0.339215716442430      -0.688511769572550     
  0.975380190455127       -1.81186610531927       0.540970369857156     
  -1.04907019412044      -0.759349735991063       -1.33577837443261     
 -0.636548631623266       4.690588451484618E-002  -1.07840603942137     
  -1.01601776323546      -0.221956785437190       0.357476497772313     
  0.909146435138415      -0.280025218731293      -0.241193343667853     
  0.148431925900273       0.876286548641723       0.847261157300975     
  0.591147852117369        1.09701088479203       0.629590548015154     
  0.153251038526489       0.473184323782011       0.439378738641939     
 -0.527541232928424       -1.33678862571688        2.54093796857776     
  0.222743302585290      -0.847581949168226       6.677904890953362E-002
   1.83333630110732      -0.464495247851887      -9.855172834452930E-002
  0.128951054930453       4.626309676460764E-002  0.739258178683059     
 -6.402390525041327E-002 -0.837735252882805      -0.276721707323672     
  0.879790429952090      -0.699998919981850       0.759434449119901     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9732200956667       -7.81662403280107       0.895979555860684     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4408789098330       -14.1656159644174        24.3606663035005     
**************************************************
     Configuration num.   1213
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575552537278875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12764655841268      -0.308002408496463      -0.192115019092588     
  5.145771259631720E-002   7.99829128730877       7.457593180853792E-002
 -3.791492357755704E-002 -4.334395579330476E-002   8.06634336098707     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.197663799552034        3.86224754551127        6.35892015705158     
   4.25295666698366        3.61026232000433        6.32959770549503     
   7.95284260944365      -0.219520926239120        5.87224989745612     
   7.99679640580870        3.81586446474871        2.14769480428839     
   3.96384118586064        7.49247654977167        6.32389787334709     
   3.90227355304149        3.56022712026074        2.33910689779935     
  0.144645745987714       1.187032043567356E-002   1.92337772881936     
   3.96707168489936        7.79562903604242        2.45920572197850     
   2.16848360136036        5.81965843908079       0.454027662334805     
   6.18075611444488        5.73741062154867       4.454661968541405E-002
   2.09395510018749        1.64666084490950       0.258913927791507     
   6.12481029679404        1.80949719221727       0.298128039543567     
   1.97214412449261        5.88762283986738        4.35498242603329     
   6.14328762973969        5.64533240024225        4.01418505445180     
   2.04420787560485        1.90747749726443        4.48029882865795     
   6.09820260439282        1.76394592907318        4.19905719769598     
   2.36169438776286        5.93008923766042        6.22364244262258     
   2.50067311747208        3.80727694550981       0.243132622811987     
  0.254681046889894        5.63487360887229       8.808623345403400E-002
   5.62780284311890        5.57299062465422        6.34612269038918     
   6.03848768203126        3.95291640175593       0.658445410027466     
   3.96999639977349        6.14148306087469       0.630696505989685     
   1.56244747760726        2.01694072437723        6.55249494450552     
   1.89594936366634        7.75023639353541       0.260333594410400     
   8.01920551415727        1.93887837605953       0.383568973866309     
   6.51389102106702        2.24931621181382        6.06156977434164     
   6.29468970289473        7.65841196542463        7.91686162718623     
   4.19210425726684        1.72741638303539       4.164955713238805E-002
   1.35259435114713        5.98093312708808        2.41096934734395     
   1.88102411496159        3.79474050947478        4.17976091575344     
   8.12909455621833        5.66768528890785        4.75789549790630     
   6.91370335200947        5.93308454205193        2.22828874831945     
   6.12232177422194        3.60353299673704        3.92495282577220     
   4.15313992734353        5.66259351827914        3.88501334485215     
   2.30705885699320        1.54013328784976        2.09026274155071     
   2.07296809556740        7.81355328748478        4.59218201140996     
   7.94854815693783        1.33846355823182        3.99517655277330     
   5.65697104277680        1.27136240414617        2.38177911546538     
   5.91778455778093      -0.121300627217214        4.62138006901341     
   4.00416603628359        2.05913814104020        4.44269409732129     
==================================================
     Total energy (eV)
--------------------------------------------------
  -310.154489714470     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226146308068631        1.79328508220140       0.820166181941090     
 -0.278807035321006       0.237206629166901       0.566932573095720     
 -0.130325416647689      -0.767119554188893       0.496852242759935     
  0.248126568361037      -0.120326658873415      -0.555275953225056     
   1.24339615258118       0.422549031493121       0.644651081837463     
  0.616117401911173       0.396849278560303      -0.484333606756424     
  -1.13723213067014       0.227640075144774       0.770102187372335     
  0.600078994892738      -0.702053750846740      -0.370869751021066     
  -1.87746088553739      -0.855161717219597       -1.17597819065310     
  0.840497758414361        1.32965250318267        2.34464942416520     
  0.334639747210259        2.40077167717234      -0.758913480187266     
 -0.537563460609560      -0.610458919462686      -0.667133603752702     
 -0.444379322680753      -0.564815100269006      -0.193204044371803     
  0.505767089903002       0.411238356527916        1.84240161386273     
  -1.01458585303583       -1.09958006628032      -0.603879597454275     
 -0.700654811539227       -1.16781498775985       0.391460561028502     
  0.666178874895248       -1.62931831622407       0.391447490063213     
  9.771174925467234E-002  0.482986398531022       0.791490874571548     
 -0.148241118472973      -0.480230366548130      -0.200048790732391     
 -0.732094242254351      -0.863819325870155       -1.68512367582363     
  -1.09211041564582       -1.77238165373849      -0.243309818251893     
  0.950962516843885       0.222753634344905       0.559628092214764     
  0.778897926065711       -1.14293865643034       -1.98884031883163     
 -0.241511114607269       0.724870950673093      -0.275551330030166     
  0.564602137306402      -0.200270621206338       0.883774654990477     
  -1.53528978847646      -0.656078260045073       0.927915425205972     
  0.658756917828436       0.132427683549240       7.354820669931028E-002
  0.179103822503825      -0.193863073641965      -0.803268380127478     
   2.46174175980416      -0.212002544960307       0.742547600750074     
 -6.304674736735099E-004  0.169019935929382      -0.114157183822917     
  -1.66283859315468      -0.274722088871534      -0.631055187055328     
  -2.00149705264068       0.167779826747289       0.206868777429091     
  0.222366805435450        1.97569913533227       -1.19966714008969     
  0.294948626195322       0.130660921538824      -0.703774808623670     
  8.367454143724384E-002  0.369916499453700        1.76837979749908     
  0.835139692374358        1.84389075253786      -0.641768360619797     
   2.74534046100998       0.340690334378377      -0.643730439810019     
  0.246076957384371       0.884729674948259      -0.950095117211867     
 -0.956592759276276       -1.11972147538009       0.105590207607734     
 -0.924847448795935      -0.231034140255222       0.561734181485194     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5031600957099       -37.0523730051983       -43.9909558089428     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6361915267364       -11.1586678071078        7.92015766611525     
**************************************************
     Configuration num.   1214
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575552537278875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13223488663527      -0.312457798334989      -0.185469955254840     
  5.143699187934391E-002   7.99151737508405       6.961309422688652E-002
 -3.790723396322928E-002 -4.333516510425244E-002   8.06470740702282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.210671351679788        3.87513731370628        6.35860889694576     
   4.24815290373697        3.59878747078943        6.34701476670526     
   7.95123511130691      -0.233817898786176        5.85468928477660     
   7.99846384421218        3.79793058814795        2.14872155335612     
   3.96415381685619        7.50197312354881        6.32298459771564     
   3.90820378028924        3.56518941423369        2.32531812640666     
  0.137229049458766      -1.471920889439746E-003   1.92944301437922     
   3.96292487120271        7.78377937774215        2.46158725535962     
   2.17946062453131        5.80482833777460       0.412565601437483     
   6.17452940925439        5.75697928980293       5.747254899830488E-002
   2.07596283870301        1.63884464322965       0.244092919395581     
   6.11724718720999        1.80134424819599       0.311532410414307     
   1.96962796267649        5.87972380111142        4.34439962545307     
   6.12057654503569        5.63523225163843        4.01518081984361     
   2.02937621685650        1.90383247602464        4.46313829138531     
   6.12605840752278        1.75339529193123        4.21729702709358     
   2.38311994320168        5.86897889548967        6.18452410218556     
   2.50081005485648        3.81702495011234       0.180207282381106     
  0.313493109816563        5.61110353750822       0.116116028395763     
   5.63814272419213        5.58452072295842        6.31379439789249     
   6.01120843433042        3.93646120033427       0.660407690316092     
   4.02754052149045        6.13188342780736       0.638726411824423     
   1.58425648154904        2.01826787994056        6.54165269974768     
   1.88720901968174        7.73420581023848       0.239625371768142     
   8.04345752891066        1.95632621759133       0.452964839976240     
   6.50191249127870        2.23280186352303        6.08889492246970     
   6.28814684523689        7.60377780511527        7.88144402513501     
   4.17169591748796        1.70875562251961       8.133515562199838E-002
   1.35214250022066        6.01384995158219        2.42323737114363     
   1.86605401313137        3.82578755969108        4.23703471886015     
   8.11266711594756        5.65799795800605        4.73139778399516     
   6.91782978581259        5.89148211170543        2.23697491439257     
   6.16311604601072        3.60253642499478        3.92561357799937     
   4.14833644364909        5.73789710571219        3.87991032389674     
   2.33094793750427        1.61190168757738        2.09359566145632     
   2.12727279201064        7.75605110454175        4.60791607421513     
   7.90757736118128        1.38013991695012        4.01659359203953     
   5.59388594746490        1.25801109125416        2.35747031577625     
   5.92492609619756      -0.155814749281825        4.63261066961349     
   3.96236008130727        2.03944948015249        4.42854204198858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -310.344067866776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.136646885280598        1.65686444051626       0.752378537447548     
 -0.327512767571499       0.400586322877867       0.527622926331054     
 -0.167936921093491      -0.897900663800823       0.625137225622798     
  0.375290720352332       6.353080173216556E-002 -0.422096397648849     
   1.19351549109036       7.599747028199534E-002  0.547433179687649     
  0.658813770253276       0.269714336915298      -0.579852717276470     
  -1.01415681411377       0.100990928176883       0.632975956286225     
  0.266382843162016      -0.660512341424745      -0.415624296635584     
  -1.00652838021555      -0.704176717711565      -0.784861688040360     
  0.432088040450146       0.371238226166179        1.89136275426565     
  0.495940252102036        2.47012255126123      -0.181875215088260     
 -0.414243222336225      -0.530790761170347      -0.601429322621691     
 -0.363203441540584      -0.743475193700127      -0.209744340748235     
  0.684245146731081       0.635446197763955        2.07883776188555     
 -0.800635962214498      -0.743583745848676      -0.554361390913537     
  -2.06694057714525      -0.903533938519728       0.193519961582984     
  0.703887018992138       -1.40185692177656       0.899943812471071     
  0.257924593515258       0.406221452086835       0.852954788135277     
 -0.710286841183083      -0.470324946635246      -0.435879351036082     
 -0.646657141437342       -1.06735721044543       -1.19561522648854     
 -0.921729772900420       -1.36441441909623      -0.346379417431361     
  0.119488654368752       8.717803527809295E-002  0.381675698382758     
  0.511931220134909       -1.22409178392843       -2.11354948323479     
 -0.232467817339411       0.852760273248953      -0.265371648433160     
  0.237686529471793      -0.438535926943697       0.556637313562402     
  -1.36483427585143      -0.612878530162805       0.985962199407757     
  0.911936237751849       0.747058122760247       0.193493022600932     
  0.263215974536078      -0.185198757516473       -1.06259584833715     
   2.44340565259981      -0.407128730069272       0.606967185957253     
 -4.834013460914112E-002 -0.161760830488052      -0.336177253157791     
  -1.50741290142006      -0.172827371661385      -0.402528918123057     
  -1.98589253665970       0.518751091925532       1.892375608918587E-002
 -8.732121096789999E-002   1.48858715962362       -1.20158349213086     
  0.428721364590635      -0.340996203552159      -0.721833936468857     
 -0.232724013444753       7.590593207072212E-002   1.59174099206713     
  0.402042454573042        2.43398252087559      -0.728296334844762     
   3.62531837841401      -6.577288696795222E-002 -0.825714346370843     
  0.894592190011868        1.13226918384476      -0.463942019048613     
 -0.813509502827765      -0.587245626926243      -0.133478942124063     
 -0.337974767652562      -0.100464819196912       0.650627070150318     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.7174608369531       -34.9927053979727       -46.1104860688894     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4642748019297       -9.19492279381497        7.08672553124408     
**************************************************
     Configuration num.   1215
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575552537278875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02951324345381      -0.185805874856551      -0.188781081302645     
  5.241064630262828E-002   8.05336921850662      -5.320857075844437E-002
 -3.838791541992797E-002 -4.388467526617975E-002   8.16697166896463     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01500654483335        3.81939156029780        6.02521851629093     
   3.95252194380299        3.93476482749288        5.98245657343022     
   7.57063508487929       7.033630314410384E-003   5.82548506687418     
   7.76824558171727        4.02775512759457        1.61882498584053     
   3.44786181867165        7.85180389996425        6.07495614148479     
   3.53831036606742        3.62394688182209        2.16068728337851     
   7.75130778765138      -0.144919281308994        1.46604604772973     
   3.81634436110760        7.85364938102904        2.17324630951500     
   1.85976397331450        6.01856809967344       9.589822629332390E-002
   5.64665406017641        6.08927425894286      -1.039839689613741E-002
   1.77671329664885        1.84660979820889        8.04606384023620     
   5.50621630985159        1.91856654407672        7.98370622778557     
   1.51680008303705        6.08403685802812        4.04457478608770     
   5.67035537789441        6.00847082958049        3.92871753097905     
   1.69778336843090        1.90292962497788        3.92657401602036     
   5.91353018489834        1.93825037165397        4.00071928563677     
   2.15715651464215        5.71991296999279        5.74472109666811     
   2.05615145080409        4.12282059379331       0.118919303432997     
   8.03836862611683        5.38072680539673      -8.185036531081655E-002
   5.46699210270436        5.87770006912152        6.09796396822070     
   5.13465679721484        4.11107923715672       0.194497677181840     
   3.73931664115142        6.63633992976313       9.271305329514742E-002
   1.31813308999753        2.22603645684104        6.07738807427904     
   1.39224264051432        7.76083230754509        7.89504843617618     
   7.61245083807273        2.08955024901221       0.223972340967998     
   6.29066497746632        2.04480458977880        5.73026553604921     
   6.07688830054524      -8.798630866147619E-002   7.83604835000262     
   3.79495327679052        1.75092739748110        7.51846664609344     
   1.35412894528145        6.35290990652774        2.09170433572070     
   1.12783622202531        4.09017095203821        3.80099787161896     
   7.90022709438522        5.97420124702334        4.64839606477180     
   6.06127742841904        6.57538318787452        2.14565532729079     
   5.92251136819321        4.03921722291960        3.64460348374353     
   3.44365889360777        5.70346149587038        3.55323072913369     
   2.19121645500914        1.61010421444112        1.96432198284380     
   1.91652067476749        7.97519036647843        4.18782064627744     
   7.72373696842166        1.11652306955371        3.67370023083586     
   5.29078815226542        1.62724302152176        2.15944356021781     
   5.13204995619551        7.87171384308501        4.20141683834242     
   3.77648299950895        2.02826233378441        4.32776030052579     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.505833501855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222542758212487        1.73596577736883      -0.607531076502780     
 -0.675244832162284       0.604492082604775       7.549261187585261E-002
  0.327113905717801      -0.816372972323432       7.778070242330544E-002
 -0.659726166650066      -0.499341832884337        1.52548819438302     
   1.15893061610384      -0.656851492465142      -0.812696391927485     
   1.37146481282993       0.811932584797072      -5.116351058326194E-002
  0.528554059995100        1.11507307578954       0.981075602230054     
 -0.386331957025520      -0.108595570633880       0.760650767037420     
  0.180741461729884      -0.200727599285705       6.115385363920348E-002
 -0.190503533347908      -0.539035134821466      -0.977264752465645     
 -0.400120465698433       0.555399881257136       0.525083502795981     
   3.47704389765274      -8.101254898926050E-002   1.54472206965903     
   2.15452576971234       -1.22229347950221       -1.11546391638582     
  2.174977406208699E-002 -0.344326070665738        1.30757849417228     
 -0.637355370087222      -0.721518929741836        1.27877000991070     
  -1.72840559863973      -0.548510968235631       -3.55081913368649     
  0.606240512898076      -0.559328066768084        2.13139436483811     
  0.546990597465470      -0.648774136737808       0.410003453751179     
  -2.05165055710797       0.558539409895144       -1.48602143619731     
 -0.445786079739190      -0.870026081957933      -0.768313175972484     
  0.886898087277769      -0.114718400557178      -0.214469606387078     
 -0.415284842360623      -0.299773277270239       6.486444150403010E-002
  0.648415384615848       -1.05040161945448       -1.04322592149580     
 -0.381488347927130        1.49360385900822       -1.08589334139201     
 -9.162079230756683E-002  0.464686050884474      -0.430731577696845     
 -3.922152470518591E-002   1.04466808929691        2.99062158603778     
 -0.429582815102031      -0.523796544911939       7.123912454248358E-003
  -1.74603367584388       2.291020451337628E-002 -0.314717918596152     
 -0.367781536084510      -0.310579679449136       0.354812176780098     
  0.714955802642881       -1.06660803365538      -0.477627897844527     
  -1.54715461170291       0.659858080302284      -0.206949805223710     
 -8.011584539733403E-002  -1.13608550386548       -1.38372533607987     
 -0.370442485689489       0.399129433140480       3.960941699584190E-002
  0.751303265367797      -0.654202944235566      -0.377366745519007     
 -0.907508022946126       0.928749042762036       0.651364801246062     
  0.402577100793208       0.169060623433367       0.653459463188301     
  0.622775589404879       0.894099154831230      -0.634432862781234     
  0.285074315601017       0.815900100392391       -1.12187423612507     
  0.844559548544980      -0.882029439425168       0.957244292818314     
  -1.74593373081315        1.57563975364712       0.266391449451372     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2546229232305       -51.8978431413316       -33.2385276121964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.64486632012519        2.11995576723700        22.5501760166773     
**************************************************
     Configuration num.   1216
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575552537278875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02689761778767      -0.200313408032908      -0.185343774688888     
  5.238983073367936E-002   8.05125365259416      -5.168403231482556E-002
 -3.838254057617824E-002 -4.387853079935758E-002   8.16582817898363     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.00589124817913        3.82027721882508        6.03629143165257     
   3.93324769063676        3.92403213787706        5.97339976675819     
   7.56262036781238      -5.432243123817191E-003   5.84506750664238     
   7.76282844843626        3.99985262155371        1.61264921847359     
   3.45000362813421        7.85236921671619        6.07136719590340     
   3.54060949717915        3.62275312839595        2.16582945287461     
   7.74333275674279      -0.143435786088442        1.45211923407894     
   3.81970281596064        7.83736104758048        2.16252798394931     
   1.85372681887014        6.03527512784243       9.750267334840806E-002
   5.65526152240488        6.09003529118758       2.165565363631206E-003
   1.78218535717269        1.85458868047490        8.05538233054360     
   5.51331890691817        1.90400404057752        7.99120996918902     
   1.51653476325263        6.05872728507213        4.03210329201110     
   5.65128934991557        5.97764769999512        3.93943855403436     
   1.70038880062309        1.92184874045454        3.92124170601917     
   5.92544415236588        1.91729941713493        3.97880491175259     
   2.19355121074026        5.70966227120964        5.73647496705733     
   2.05234213444650        4.14803889118141       6.060114560796884E-002
   8.05498565484480        5.30733140650224      -0.117205651070026     
   5.45207003115148        5.90695813319729        6.10855568390521     
   5.11955430275059        4.11165366561084       0.179138472768207     
   3.77604945959032        6.54604433334339       4.057065042253279E-002
   1.33014091172878        2.20808193982159        6.07507159235555     
   1.34519517615793        7.79907816042210        7.92907442469781     
   7.64995802031291        2.07660045361969       0.234507303423884     
   6.27022653897960        2.04391942445435        5.71965107900514     
   6.04451768074762      -6.243070804077525E-002   7.85088709264710     
   3.76825959859885        1.73138846190893        7.47508799288443     
   1.33606607731607        6.37542557347032        2.08577903340369     
   1.10156361302886        4.11559966161579        3.80237736826859     
   7.85391393945546        5.95805684172197        4.75041219827205     
   6.09949554347108        6.56528391178869        2.16020147222717     
   5.92307894715557        4.00287679866933        3.68749391862051     
   3.47307554261611        5.67140072163930        3.54577465740905     
   2.16113718159467        1.60109334263228        1.95312447785328     
   1.92087320935896        7.96083233024132        4.13318627655466     
   7.74495842073890        1.10623583533084        3.64704748929510     
   5.23648337910127        1.61849228207220        2.18664264415610     
   5.14392444590282        7.80114085475213        4.13650200353837     
   3.76086501788899        2.05014551630779        4.37309365043557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.391879479495     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.207132037493131        1.43310757959895      -0.682730437162857     
 -0.516201641167426       0.651159167174524       0.330635800878264     
  0.272726968448244      -0.652672794342323      -0.104265795336553     
 -0.667898326033416      -0.311715600538324        1.55539420872896     
   1.16513052814161      -0.798600004798000       -1.06983095007630     
   1.38136465207562       0.711970454122908      -0.199316996044873     
  0.669042731061855        1.17944340606324        1.35303612904185     
 -0.560462919386850      -0.247900104136749       0.597921802405100     
  0.356840645549267      -0.419613863718701      -5.613065233897642E-002
 -8.773484291814385E-002 -0.801624282775200       -1.10584610956641     
 -0.441360341054155       0.678985148188390       0.249998036913714     
   2.54089229214617       0.115755658025135        1.15635263596447     
   1.44762045507295      -0.691600810039592      -0.458217063760858     
  0.335415932661907      -0.486928575723948        1.18699106941862     
 -0.729291018315104       -1.13485351327290        1.38018489524422     
  -1.72255216285043      -0.346311508364327       -2.90047512209938     
  0.280552029665640      -0.366908256964298        1.78733594269413     
  0.735725494941323      -0.880787708379179       0.607985651028359     
  -2.19617942263657       0.953159017518012       -1.24192122870409     
 -0.402544308013595      -0.832617271850521      -0.887112411964616     
   1.06458500589165      -0.358309015080259      -1.032683412815437E-002
  -1.33637930079168       0.374875275214017       0.488309987239944     
  0.474221173323377      -0.918990181279960      -0.982584797150668     
  5.100521290086347E-002  0.915912134692282       -1.28162192832330     
 -0.220766066021987       0.480399252082698      -0.484417796681095     
  0.119330532571025       0.779522520171474        2.83571687583112     
 -0.315985380900724      -0.673364865384184      -4.026999912031393E-002
  -1.12471238624434       0.168581492796663       0.179834513962670     
 -0.209489019590344      -0.688077374248456       0.269603833890899     
  0.790447752595974       -1.13138801750345      -0.520768196522964     
 -0.433502645903383       0.542111593251691      -0.833996458245469     
 -0.260852023661409       -1.41187256933249       -1.47152960308593     
 -0.388987988011314       0.489651779702993      -0.167783485918489     
  0.435727843733355      -0.675445762276691      -0.487964887858412     
 -0.579657924048896        1.10519721388322       0.673337906651484     
  0.578079849967965       0.158666301629147       0.899490576959138     
  0.435902848031055       0.976769401249704      -0.459154256410395     
  0.447470791453133       0.936775613984422       -1.38830742355714     
  0.506788884186715      -0.106781940791571        1.37357513297350     
  -1.68636241852401        1.27672495301676      -8.606283689751069E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.2480633043350       -47.0830241254754       -31.4372464864790     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.150922179019120        4.80739920074486        19.5895260572358     
**************************************************
     Configuration num.   1217
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575552537278875E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02515950615316      -0.214096575448938      -0.180254804402448     
  5.237425365027674E-002   8.04913743349716      -5.128319441627819E-002
 -3.837321696790439E-002 -4.386787214500248E-002   8.16384459524817     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99873795011233        3.82429725129665        6.04656696210005     
   3.91299694216277        3.91354311901977        5.96491601505622     
   7.55636282412437      -1.780507145243103E-002   5.86503043367989     
   7.75724353301171        3.97287754442961        1.61076028790708     
   3.45618615154601        7.85105015777393        6.06424531695284     
   3.54567444324269        3.62362979527803        2.17069980953047     
   7.73850680823011      -0.138799871866279        1.44028507895227     
   3.82334030323586        7.82068737303383        2.15575064405027     
   1.85113730932137        6.05009526235721       9.707885546841558E-002
   5.66356128269285        6.08912575160046       7.704339480050781E-003
   1.78594529964932        1.86423670312265        8.06300867454095     
   5.53131741889981        1.88973755433709        8.00385359294680     
   1.52278863176899        6.02927800456428        4.01249848532069     
   5.63161133241671        5.94594282923471        3.95248961572103     
   1.69949425400900        1.93754353901832        3.92060642649050     
   5.93079923708818        1.89527957965454        3.94720599070515     
   2.23713904528523        5.69603456013877        5.75213359812707     
   2.05597117345445        4.15334026370879       6.849738856765780E-003
   8.03385082777232        5.25423419280779      -0.171552470108350     
   5.43074736081304        5.92840183677975        6.10139452301746     
   5.12046019792328        4.09614739985443       0.165332633860513     
   3.78800140034139        6.46923301836382      -8.941702159053754E-003
   1.35365555918433        2.17507148484373        6.07089056158405     
   1.29754059590048        7.85856001105897        7.94265846920099     
   7.69106520170006        2.07160680855605       0.245204888751456     
   6.25349471348726        2.05590333889474        5.74878037227194     
   6.00768446221472      -4.046312672371580E-002   7.86212232332638     
   3.72656411070003        1.71199526722614        7.43638493654215     
   1.31049390567820        6.37931547427993        2.08364050145047     
   1.08302266387391        4.13409126446275        3.79257282273454     
   7.80035861083862        5.95272841734335        4.84111003912938     
   6.13325518316714        6.53141595146846        2.14803218139427     
   5.92063605745552        3.97542931423749        3.73348739586362     
   3.51067359326736        5.63145348214967        3.52855542700637     
   2.12638867567089        1.60439348259182        1.93490036450496     
   1.93467197309390        7.93870303356504        4.09255561148962     
   7.76647791013972        1.11124236714038        3.61944626174375     
   5.18750369940701        1.62452624432081        2.19188264922514     
   5.16057621716077        7.73333429234919        4.09269614968718     
   3.73325305326448        2.08791000763477        4.41489021525670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.499092088379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.199683146991352        1.01062422734557      -0.781789759740348     
 -0.299994384342395       0.662978023996174       0.708965476414788     
  0.181174015479599      -0.421131354666759      -0.173960900699088     
 -0.703261055166005       2.797315451516131E-002   1.36470175636165     
   1.14624335246442      -0.904212647328511       -1.15011633584777     
   1.36593769036928       0.608016100627588      -0.424102494049685     
  0.666580612159534        1.12142328342468        1.62130718982484     
 -0.686871087891594      -0.341956369337392       0.433264228735827     
  0.126351082545187      -0.655039660696730      -0.356900998758497     
  6.561536975421273E-002  -1.06245315127300       -1.14422018840573     
 -0.422768165358763       0.842975243595456      -0.100174522958610     
   1.43023372702076       0.469729153704100       0.643002397963679     
   1.12771304438648      -0.125172024975198       0.311006768132211     
  0.729023001789732      -0.785588050830257       0.965312124015322     
 -0.751503315516998       -1.41486580193116        1.42649039518351     
  -1.50131233440692       1.899601254984107E-002  -1.26143253757491     
 -0.233691169158466      -0.143028774376596        1.09370916564774     
  0.680063351108841      -0.730552499105356       0.811057303254351     
  -1.75631862992589        1.28081507783409      -0.683976843270248     
 -0.381437880094808      -0.746668982268937      -0.867506882563693     
   1.15024809898274      -0.497906176244865       0.185057779888457     
  -1.97650987044327       0.863263627886554       0.889652656537070     
  0.178711515738049      -0.685137620747697      -0.855666656560063     
  0.420220008554946       4.080589843627466E-003  -1.31934944181554     
 -0.183137666183903       0.424499919186431      -0.512940314538085     
  5.873035866773110E-002  0.381217731819370        1.60605771949776     
 -0.139099665524131      -0.891946428182236      -3.501931332857822E-002
 -0.518387273183230       0.306158011822551       0.735893446580140     
 -3.482848153791892E-002 -0.957957852712659       3.997116684288524E-002
  0.834012779379977       -1.24874895750311      -0.456994709652535     
  0.346880669873760       0.342402566445769       -1.36055725537083     
 -0.465436949691210       -1.53350921698430       -1.32800879406722     
 -0.356386646668829       0.446244497731870      -0.377413738210156     
  0.119441599219254      -0.556627593198334      -0.490638406601964     
 -0.230957766092039        1.09438283069712       0.732398051012251     
  0.683940685651657       0.230882186481561       0.932000930984955     
  0.281721247511598       0.994327915754896      -0.306221025493242     
  0.606834391240755       0.893122952955722       -1.37325664750299     
  0.198969308583645       0.837499677956740        1.46387314924699     
  -1.56106355840803       0.839247188375081      -0.598221429957739     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.4076801415959       -41.1760337627334       -37.4998742199987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.12249308321215        7.26010417725999        16.7158166568949     
**************************************************
     Configuration num.   1218
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.601741564183420E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02402175336796      -0.241724542300382      -0.171773677363205     
  5.233512299800723E-002   8.04311672536718      -5.125447693931470E-002
 -3.835642565589355E-002 -4.384867648754763E-002   8.16027226869658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98897730895938        3.83242624688667        6.05980412232626     
   3.87679967544487        3.89558038222665        5.95422797263107     
   7.54770479369802      -4.552184406998133E-002   5.90194793681649     
   7.74671963893543        3.91946453572768        1.61592731461978     
   3.47508185101324        7.83975608042146        6.04772754608241     
   3.56296093524554        3.62388330673042        2.17968346549320     
   7.73424714397921      -0.123185260827508        1.42447802193437     
   3.82654770187622        7.78581909967857        2.14790206227461     
   1.85119909855616        6.06753734182618       8.639244414435181E-002
   5.68174179938728        6.06845388487538      -7.852971375070434E-005
   1.78544756743656        1.88789669693435        8.07298543925891     
   5.61811896073455        1.91231110486814      -0.126501155180770     
   1.53963907543522        5.97296491424779        3.97280682793623     
   5.59940584539797        5.87493734635790        3.98435135143959     
   1.68520391108392        1.95372174908794        3.93511753211043     
   5.92358600732967        1.85403449635951        3.87097706116645     
   2.31032384736731        5.65925012445859        5.81611066068078     
   2.07238903193527        4.11699147410349      -6.802395245591385E-002
   7.89921790960019        5.16202098247820        7.86048602442339     
   5.38096599932715        5.93828779942394        6.05998640734188     
   5.17005146082232        4.02874292223834       0.163515005446207     
   3.74387417155527        6.35534478168059      -5.928925391734129E-002
   1.40702292642645        2.07969327727897        6.06295567760889     
   1.17103854873679      -7.382620076615842E-002   7.97634829305182     
   7.76057808135454        2.06550584141584       0.247997299460492     
   6.23020195245838        2.07517494878340        5.85320144370071     
   5.94297502853175      -3.717586807903171E-002   7.88022052732671     
   3.65015306405342        1.67869594821084        7.40766496291018     
   1.25507639720850        6.33791687223472        2.09390730013086     
   1.07636116992016        4.13286752204845        3.74975756759309     
   7.72233160864768        5.95663304969440        4.96443108719398     
   6.16921365058489        6.39758694285515        2.06532450607839     
   5.90081543567217        3.94556848236190        3.79870167585974     
   3.60107223064235        5.52703244019359        3.45954678410239     
   2.05079229200861        1.66049113551973        1.87743057102723     
   1.99204076368033        7.87694040551606        4.05959634031559     
   7.78273193042598        1.15736853792576        3.55985692514707     
   5.12989215580246        1.66875216499439        2.14012469544788     
   5.20092469297304        7.64201652666631        4.06827650223724     
   3.65327282678122        2.18132022912911        4.46256536186314     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.600743937881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.569876717839641E-002 -1.244250040645604E-003  -1.06484873197612     
  9.559843573704599E-002  0.591275282860354        1.60316698266180     
  3.387779530357825E-002  0.207350909930536      -0.187474326150838     
 -0.755679494683032       0.733089847212867       0.742228817474884     
  0.967730179261052      -0.856882688100713      -0.962041533454234     
   1.16072098517989       0.289885193189611       -1.12462181613312     
  0.543108834822347       0.602248251358431        1.89490567946086     
 -0.727597533078078      -0.357870399045005       0.245480533506991     
 -0.617462319233866       -1.34700125720815      -0.940109382593681     
 -7.123479721515133E-003  -1.45562304354924       -1.02538678638002     
 -0.324102551337434        1.10545922865995      -0.781220726170515     
  6.983535518973573E-003   1.11245368050554      -0.172137657397114     
   1.02519488916614       0.623641711709393        1.18891521538884     
   1.33209508743171       -1.08143294505772       0.422597232704885     
 -0.642915695529781       -1.37053882296176        1.33297285627222     
  -1.05041481219672       0.667559994154716        1.36044716428026     
  -1.08567204662120       0.296468590012210      -0.179185641593345     
  0.174773841712851       1.136588885533702E-002   1.09023884374428     
 -0.548344346022921        1.60783498194198       0.805718125908735     
 -0.436585480451703      -0.611656235850122      -0.537092720326783     
   1.05691874147321      -0.502543508045555       0.301297792146405     
  -1.68224194328188        1.36384829473120        1.40192084627902     
 -0.518507187638939      -0.160247532272029      -0.791424739894244     
  0.775118320654824       -1.48412340577246       -1.03820084236338     
 -0.265457054505755       0.247010215242450      -0.523023513671392     
 -0.161208672736120      -0.229147023383599      -0.374911163524074     
  0.159997884697390       -1.07091931138527       4.382584849939765E-002
  0.275793452001885       0.358740456845723        1.34984074846690     
  0.174136237864868      -0.895301872169667      -0.668683735858687     
  0.790611149036931       -1.41851080686893      -0.122367378339280     
  0.728088034848176      -0.128091063338942       -2.00940123596076     
 -0.672514711835251       -1.12227053245534      -0.683954740719364     
 -0.127986305078367       9.957364075337352E-002 -0.539471114398561     
 -0.217738465769336       0.292802732047982       1.477378895942761E-002
  0.389848486351111       0.544705074285055        1.24716972283778     
  0.605630983193994       0.477802753851138       0.593012665852391     
  0.217559459434454       0.679921697710338      -0.119842893864740     
  0.765197189748263       0.302132154121467      -0.972623003660213     
 -0.180512539078623        2.04164231947082       0.851871337202436     
  -1.16437964576770      -0.166831292572116       -1.65640317325314     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.8019400974034       -26.9523319592092       -46.8446264177703     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.80983979252011        10.8605589081234        14.4133111177540     
**************************************************
     Configuration num.   1219
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.601741564183420E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02281197360921      -0.255282543824432      -0.166235300799009     
  5.232595709924846E-002   8.03898528146879      -5.502546153684273E-002
 -3.834646177531279E-002 -4.383728588040369E-002   8.15815246798471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98210633255886        3.83665031383326        6.06122415509382     
   3.85843860803432        3.88597522549744        5.95098018907013     
   7.54144708740767      -5.853053082362870E-002   5.92174995589853     
   7.73757685692826        3.89512817521874        1.62021571051559     
   3.48546941812932        7.82940203905172        6.03301163196654     
   3.57718237397486        3.62363701953818        2.17933733588456     
   7.73156046213712      -0.111025970130018        1.42111890722187     
   3.82664339996815        7.76609333033242        2.14185775187773     
   1.85164794697439        6.06944889714373       7.260689965229987E-002
   5.68937352197519        6.04765326999076      -1.368135831971720E-002
   1.78430772052866        1.90749492583251        8.07544274707165     
   5.64235054611459        1.90880609738908      -0.111313539975821     
   1.55403017947778        5.94739772243716        3.95384879941100     
   5.59035513377093        5.83133065104220        4.00111598876078     
   1.67020091831641        1.95385964755306        3.95085146476128     
   5.91000981621792        1.83487517629418        3.83778611056975     
   2.32785861007483        5.64908054194950        5.84672339805820     
   2.04526813144631        4.03745820948907        8.06981336034704     
   7.83183204121703        5.17759242302949        7.79912294286836     
   5.34962979637619        5.93202391218748        6.02703540618942     
   5.22189058371399        3.97175876563784       0.171917904425295     
   3.69397669321610        6.32195794161771      -5.604797647399962E-002
   1.42723895807659        2.02621226089942        6.05964183715446     
   1.14608966709179      -3.387525307428172E-002   7.94224714018892     
   7.78286325882478        2.06439090498284       0.239421150730764     
   6.21564852599170        2.08056669500221        5.90606241331418     
   5.91271511949340      -5.786011649509291E-002   7.89381717482744     
   3.62147986430143        1.66951691273487        7.42047630597305     
   1.21869584463748        6.29556858557813        2.08934995480081     
   1.08743628571858        4.10959273583933        3.71586749678008     
   7.68883487958983        5.96061614806040        4.99826150531786     
   6.17492494790271        6.30066283795788        1.99249321878177     
   5.88748921122935        3.93608685643063        3.82382321195310     
   3.65696895275366        5.46542681379239        3.41782676230604     
   2.01434217666751        1.70497632896260        1.84861607974559     
   2.04313958491951        7.84404022103306        4.05316669797360     
   7.78439871882727        1.20178889468416        3.52262938548379     
   5.11625314034070        1.69945340181437        2.08659537869747     
   5.22198295185351        7.63173060274126        4.07798298756565     
   3.59878340702728        2.23301757904025        4.45827243724373     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.736780013205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.352410841673145E-002 -0.250822981368989       -1.19240126530444     
  0.234133222147197       0.585456513193122        1.90967561984654     
 -6.198437725263643E-002  0.313695963628900      -0.261479758189573     
 -0.750249180511051        1.07038662034888       0.580925215083755     
  0.854240346941816      -0.760378561279323      -0.772631285185707     
  0.954698210524365       9.241292013292166E-002  -1.45703847356607     
  0.509729387646940       0.119419056200462        1.89533373393956     
 -0.612472177051447      -0.343535055333016       0.263686077986483     
  -1.24050539666799       -1.58872149829620       -1.07855158992476     
 -0.138160157801712       -1.60645703256136      -0.981926926112721     
 -0.364868112417119       0.957088101801643       -1.03906816144215     
 -0.387766322873902        1.11514850216441      -0.454419956652990     
  0.795164844646846       0.727187591302868        1.20024292643479     
   1.46687090170568      -0.615470892431502       0.288309197962820     
 -0.528210456790440       -1.09078785908192        1.08921485260398     
 -0.906664073092964       0.775870884052968        1.82552535505679     
  -1.26866801757407       0.400370520691836      -0.479292353035264     
 -0.115514525235164       0.271849675820613        1.06104539559028     
  2.488038092797520E-002   1.48079863506331        1.30031221419788     
 -0.615125384303050      -0.612572247717643      -6.812140491931830E-002
  0.866941767012394      -0.322100920724127       0.181402632028589     
 -0.775364690386860        1.42734533118990        1.49525499122117     
 -0.761123784556941       7.849929437728975E-002 -0.482455797988887     
  0.852818057289473       -1.66134352285579      -0.643645358645143     
 -0.424529416462669       0.124143908149751      -0.551255254035382     
 -0.262895791042231      -0.369480187617346      -0.627120159440546     
  0.239502982606720      -0.752077794407784       6.138485241220225E-002
  0.597375245569412       0.267163059227037        1.34785424494017     
  0.319087589830822      -0.573723419056422      -0.937319505245351     
  0.718984818902437       -1.45319533418453       0.139226098870061     
  0.482874101295045      -0.300992546025923       -2.13885447556514     
 -0.627062832510571      -0.626204239504015      -0.342763085457082     
  6.288106907067816E-002 -0.164174947943605      -0.493378952978710     
 -7.401029271499027E-002  0.923846851610023       0.343368890952901     
  0.561554441538816       0.108013377528642        1.14133486965585     
  0.452342981287632       0.732275786167747       0.274047192577430     
  0.343069615248932       0.409742000303567      -2.151821515624238E-002
  0.801640603582529      -0.141180112540989      -0.687042879583681     
 -0.175819421432310        1.85393815717069       0.306876230854312     
 -0.971800038025538      -0.615038122628236       -1.98261682559282     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.0901739296544       -25.4210997281236       -47.8851045285583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.1467710726609        12.8894969050198        11.6279378623493     
**************************************************
     Configuration num.   1220
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.601741564183420E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02176412547165      -0.269394059768995      -0.160547050188825     
  5.230268162474244E-002   8.03216139949069      -5.951009526874329E-002
 -3.832387133527853E-002 -4.381146071866105E-002   8.15334638560991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97491903144093        3.83770239265651        6.05706819670853     
   3.84321610721028        3.87477877308870        5.94809186244463     
   7.53484547719204      -7.133989974452601E-002   5.93855420835544     
   7.72778019607675        3.87175086404064        1.62538283192475     
   3.49633716713092        7.81680636471189        6.01494309691947     
   3.59468988955979        3.62117311738056        2.17575786782727     
   7.72874659929144      -9.972957601312384E-002   1.42129657195872     
   3.82554124217677        7.74316055965116        2.13393388711488     
   1.84765183834933        6.06481598901615       5.521062223500014E-002
   5.69514692068800        6.01927815278138      -3.094884367134146E-002
   1.78115600046225        1.92917920576810        8.07130127205041     
   5.66333812667519        1.90737549193662      -9.912311782597460E-002
   1.57309187900641        5.92443997240484        3.93731070747707     
   5.58708459293924        5.77959849216771        4.01641646551705     
   1.65457961675030        1.95130086582448        3.97004729138979     
   5.89251818403774        1.81686272621160        3.81204812725958     
   2.32336237377304        5.64591064452998        5.86651076970478     
   2.05561314749611        3.98654942500892        8.05743030161311     
   7.76246026757116        5.21773872771005        7.74903370068732     
   5.31057192164872        5.91792950877757        5.98807193988383     
   5.28152614695891        3.89875112013503       0.182571844761041     
   3.64083300879930        6.30325176438761      -3.334207278653372E-002
   1.43757088137965        1.97596353202756        6.05543499822350     
   1.14156812267563      -1.296256131950504E-002   7.90330395566746     
   7.80688801392364        2.06099865744128       0.220512848641518     
   6.19654919646134        2.08343501159418        5.94535060304326     
   5.88515025988122      -9.267683813743266E-002   7.90968984749891     
   3.60402917378405        1.66332619150394        7.45003578607449     
   1.18223004498234        6.24805852377178        2.07384052919163     
   1.10973657089433        4.06611010484501        3.68420947223060     
   7.66074096240272        5.95617283877383        5.00094967452358     
   6.17519445172130        6.19149774342118        1.91360483853788     
   5.87425474973119        3.92870851590563        3.84184104328662     
   3.71539504297047        5.41578560454973        3.38197275598347     
   1.98790201772608        1.74670348695163        1.82417171208229     
   2.10239694344045        7.80838294982116        4.04962099382232     
   7.78185137453372        1.25405062564037        3.48011752244113     
   5.11024194456226        1.72708608877706        2.02131168819559     
   5.24073701045406        7.65033914935342        4.09642035432256     
   3.53429146285312        2.27750697857475        4.42886700601036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.975793123311     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.167069720256763      -0.446498567760070       -1.20392245636097     
  0.351449339395280       0.370160399194173        2.01038125053746     
 -0.254456219977726       0.434198764430878      -0.377219298764451     
 -0.793703394963383        1.18423771941833       0.552496976676750     
  0.840875568796975      -0.511494018418578      -0.519676292604876     
  0.757214398987841      -0.362909978821513       -1.80191597821568     
  0.417690722760622      -0.246434554589668        1.82981796198048     
 -0.351418400799954      -8.729547329264757E-002  0.317712836168226     
  -1.90921511358863       -1.59167203649499       -1.07048988794600     
 -0.229814024293984       -1.74693610070976      -0.987883713474868     
 -0.461091675805622       0.601966338844842       -1.09615606470035     
 -0.668839978453180       0.870796655707331      -0.672440438344521     
  0.531164599584296       0.551895961572302        1.08975137070711     
   1.50850172077069       0.387069881196947       0.169246086101178     
 -0.541281409888394      -0.715555561353946       0.675692458452269     
 -0.766703605349029       0.608090854605950        1.88339739040580     
  -1.29679551840822       0.345712524873555      -0.575056674953546     
 -0.310521596813427       0.346462921208977       0.843880921144233     
  0.597495771336050        1.17792153050223        1.39339061436863     
 -0.730906161948844      -0.678819145220203       0.396167896603062     
  0.618311738989045       7.200418523130649E-002 -5.627480959414027E-005
  0.140221288931048        1.30813410092080        1.44012321056468     
 -0.898791763304198       0.297248418581422      -0.304658058325326     
  0.938532412428078       -1.37588704577952      -0.188892170200559     
 -0.591140553136989       1.996217805762640E-003 -0.553844556564623     
 -0.299047540302195      -0.401438168654520      -0.318430057638030     
  0.352453771034912      -0.243381411899179       1.790199391143932E-002
  0.801219597627419       0.129954302428338        1.08871843979910     
  0.522846233985757      -0.251218093610999      -0.925057375552119     
  0.673042735357253       -1.05824684604488       0.404487805986719     
  0.330332364869055      -0.429599044044238       -2.23719491856580     
 -0.496198594633858      -0.112972975142208       0.118581807468707     
  0.236731380566054      -0.308177351218936      -0.387879002927433     
 -0.161965000451009        1.59195160523843       0.731057619238797     
  0.607159918589797      -0.277438933622533        1.02023222414849     
  0.183482164811934       0.782945268078250      -6.863987538883654E-002
  0.644041164403251       6.462337912506652E-002  6.509270535230835E-002
  0.696760257427876      -0.579106602707110      -0.610546159903145     
 -0.110633847855844        1.08232225851465      -0.198693671756299     
 -0.696305795842607      -0.800083797030432       -1.95156051334922     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.8010150650513       -27.4556175276752       -43.6282346646097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.6716004897716        14.1267711326833        11.0218126675329     
**************************************************
     Configuration num.   1221
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.601741564183420E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02126842461020      -0.282976131556861      -0.157644899828682     
  5.226990802273869E-002   8.02321685572503      -6.490299519721252E-002
 -3.829889718062954E-002 -4.378291051855674E-002   8.14803317150948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96765556425991        3.83756312324328        6.04523495349737     
   3.82899307755973        3.86335594397544        5.94571433976536     
   7.52794728289423      -8.207838035358590E-002   5.95117346055684     
   7.71707678848307        3.85046488904644        1.62872774282885     
   3.50719341098952        7.80298546705360        5.99343783639087     
   3.61404304454004        3.61747966894283        2.16765699924918     
   7.72839941168866      -8.762003414950205E-002   1.42252898430422     
   3.82302284571411        7.71769892899646        2.12492767932491     
   1.83494176376118        6.05256724253776       3.322888416838796E-002
   5.69892264523787        5.98491768020918      -5.528367121284539E-002
   1.77490298014200        1.95186565466310        8.06075322370103     
   5.67873874802055        1.91219341539513      -9.137840937861827E-002
   1.59507796574936        5.90235334966635        3.92407437651820     
   5.59095368149063        5.72740552400963        4.02947971448205     
   1.63729644812259        1.94701049849090        3.99237958645562     
   5.86985733870466        1.80000185651395        3.79422620551064     
   2.29394414177793        5.64758669884440        5.86871928592103     
   2.06325393906532        3.93221131855589        8.05381292380730     
   7.69866788366685        5.27881955967764        7.71871866921899     
   5.26875726771968        5.89323393824773        5.95408108520873     
   5.34641179338490        3.81883033816371       0.189986612875308     
   3.59921724599953        6.30428447598011       1.303887891028343E-002
   1.43468288576970        1.93200561686100        6.04737038132638     
   1.15226062390676      -6.954054007925063E-003   7.86677939985065     
   7.82875641681068        2.05624065000779       0.194686371576000     
   6.17786511496841        2.08258172937613        5.97173357568108     
   5.86384189834286      -0.131318514201612        7.92734888971659     
   3.59423444132384        1.66033654724853        7.48900725606008     
   1.15059088041188        6.19760849089288        2.05493587192627     
   1.14106743717380        4.01504008806683        3.65669881044291     
   7.64005652539116        5.94693105906421        4.97160246383313     
   6.17273159724910        6.07948992479026        1.83306568264708     
   5.86686396018784        3.91103444040151        3.84935505926677     
   3.77065357922439        5.38483348136425        3.34873849764625     
   1.96945713651753        1.78490824418454        1.81294075797796     
   2.16032918434333        7.77210704773530        4.04403063488124     
   7.78030500407156        1.30643759460907        3.43428304611254     
   5.11229356866012        1.74658299721283        1.94982417602909     
   5.25602470038405        7.69047529155464        4.11034786336161     
   3.46703929043856        2.31291232001569        4.36930365328488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.265019694198     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.380922259181201      -0.341974273191772       -1.15366184852190     
  0.405042230817045       0.146591159790632        1.79674544485095     
 -0.464162776293128       0.288680552597930      -0.541836015418276     
 -0.782761401140855        1.20811251378934       0.706830017347124     
  0.870806985753016      -0.357491243603769      -0.238507141828416     
  0.525810909230076      -0.675394313034328       -1.97012580360047     
  0.330322267288907      -0.597498264966023        1.72594068396738     
 -0.126646043845843       0.137688314759592       0.381283598647564     
  -2.31918694307996       -1.30615973210778      -0.929074199262477     
 -0.272554862539892       -1.70031063042652       -1.03630592375780     
 -0.450191253772549       0.158232312691762      -0.965201979560393     
 -0.834918482091042       0.278864555455236      -0.794450817265084     
  0.233987655521066       0.306994004925443       0.891664132886475     
   1.54572480853786        1.26344254417842      -0.187480782575572     
 -0.665143733514374      -0.344028063592450       6.946351924820721E-002
 -0.675335813471378       0.364393785967748        1.70307988604225     
  -1.07257772610069       0.129531868601700      -0.373082814667584     
 -0.394773857528020       0.278075875682763       0.499844007717000     
   1.15137570722749       0.660957277244915        1.04623178256252     
 -0.806419731348498      -0.688850280440731        1.46013840699010     
  0.331173773523768       0.662152084759185      -0.202404751695246     
  0.657414849208504        1.00765317350198        1.23599294964213     
 -0.894688409055642       0.509994183871889      -0.230336855433691     
   1.00796263254440      -0.845387099650689       0.228479420076963     
 -0.469742301747208      -0.137954609364633      -0.603416291915494     
 -0.285209331792255      -0.343507300765942       5.406268005322771E-002
  0.449770794562844       0.353454693285048      -6.199020855801452E-002
  0.531455438695714       4.021450153972677E-002  0.736403524534546     
  0.708633683520698       4.727957698808596E-002 -0.832037139811871     
  0.577173334228505      -0.528779488539856       0.635525244114350     
  0.282804342913038      -0.473554544002999       -2.10055215455852     
 -0.353114403222693       0.352784497287857       0.184584173180651     
  0.381401346767268      -0.568449312189799      -0.283836835096619     
 -0.440665208566811        2.00188990210113       0.931644819824973     
  0.561995300014330      -0.578319122621956       0.791952079822024     
 -0.110591841158863       0.799158920122542      -0.358217412610307     
  0.733814473497199      -0.282952065755664       0.151556122200519     
  0.738367642367945      -0.899731630749066      -0.416420595676797     
 -5.882315070913850E-002  0.396448905235432      -0.510688079739392     
 -0.155453565842185      -0.729828344412806       -1.44872678157366     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2095441103109       -32.7365503741967       -36.8223377176173     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6663149741097        14.0164941267373        11.4811411241291     
**************************************************
     Configuration num.   1222
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.601741564183420E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02052708636662      -0.296863523076577      -0.153961200092946     
  5.225821480441036E-002   8.01520594876482      -7.351803038039714E-002
 -3.827174561933269E-002 -4.375187112926864E-002   8.14225671739781     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96085254129611        3.83717047147416        6.02896847503630     
   3.81527326101447        3.85330689456853        5.94576416644011     
   7.51869305266135      -9.237222326453834E-002   5.96356282383754     
   7.70462772481329        3.83139492404234        1.63078964718744     
   3.51877568367716        7.78913212012825        5.96759579749547     
   3.63425098445086        3.61344814417873        2.15503279709163     
   7.73065677957816      -7.754119842947121E-002   1.42792285346758     
   3.81964725202123        7.69312114454316        2.11577875788392     
   1.81359783317413        6.03473261970613       6.696583275639017E-003
   5.69949622721519        5.94700793962849      -8.652882912988692E-002
   1.76536190561661        1.97237090567395        8.04688328187386     
   5.68761235215651        1.91819783567754      -8.736357616546987E-002
   1.61921055920129        5.88387537766744        3.91342655284626     
   5.60293925314672        5.68304071850794        4.04140574821405     
   1.61731424205081        1.94392736819399        4.01298845508661     
   5.84166639782864        1.78435677139684        3.78367295221033     
   2.24281036768024        5.65374430721384        5.86032286883638     
   2.06720897511925        3.88344501808615        8.05936919161713     
   7.64355271167299        5.34905963077093        7.70653335977330     
   5.22008943393667        5.86281042506691        5.93781137311011     
   5.41543361748924        3.74453965535968       0.191885075447399     
   3.58084365568297        6.32165555936041       7.168358279393137E-002
   1.42358831211767        1.89219269549650        6.03843996572023     
   1.17473035931669      -1.049701414796127E-002   7.82903584057480     
   7.84305487925420        2.05308019203277       0.162171807292015     
   6.15218851413719        2.07546347074039        5.98968156802092     
   5.85131201604424      -0.160209128821360        7.94218874321364     
   3.59410110310662        1.66005647346638        7.53154573774123     
   1.12691202042668        6.14551244011996        2.02743568909184     
   1.18347596404833        3.96786925415243        3.63595240921681     
   7.62376005426340        5.93049161945707        4.90967458773081     
   6.16496990122665        5.97391390738968        1.76125047847185     
   5.86007319281304        3.88603635388469        3.85043384542634     
   3.82137758122184        5.38396291119065        3.32460230724191     
   1.96450164714012        1.81320054656747        1.81514878598015     
   2.21043612537720        7.74409375895773        4.02939879296216     
   7.77736282927239        1.35016749137611        3.38613626469805     
   5.12716506787000        1.74807217302489        1.87964929078005     
   5.27525395264648        7.74158449847448        4.11583162345830     
   3.40378003684174        2.34161342331965        4.28998744678647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.531587205602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.589368726951584      -0.236730439278439       -1.05573412563702     
  0.343604537867694      -0.112878879900367        1.43798480754947     
 -0.566971281508699       0.106615416496589      -0.604494131868855     
 -0.655254063649298        1.09945593842050       0.919723531883647     
  0.855641155044528      -0.183156111527474       0.160760079498651     
  0.299472706451872      -0.777177023316954       -1.99186795869119     
  0.318882403002748      -0.839677938116689        1.48344800699497     
  4.133133349644852E-003  0.370093249868597       0.352451375002129     
  -2.03599315431955      -0.813252081182078      -0.719547822090402     
 -0.285991674103821       -1.40585608929841      -0.903533571683392     
 -0.248888537827169      -0.474604576012450      -0.619540477489531     
 -0.889867986429823      -0.624620452522676      -0.946038787776368     
 -3.289495763769437E-002  9.554918799971568E-002  0.586875159612957     
   1.62426830381900        1.76173540276838      -0.708620305912355     
 -0.823115398594233      -8.060048992926623E-002 -0.590058020726169     
 -0.527465752904582       0.211969693288599        1.46754486371685     
 -0.744329568268628      -0.140942498345907      -9.236582245671833E-002
 -0.406534223771133       0.723186009135235       0.152714765686687     
   1.53331665767229       0.113545888268791       0.436182879435769     
 -0.789160723595068      -0.606218535825207        2.68719517382864     
  1.969807508473667E-002   1.41020894739795      -0.355893946857120     
  0.562015240641840       0.524519302064215       0.840436340444588     
 -0.833806916067267       0.727804813633726      -0.254777496994121     
  0.845027289929890      -0.621923127532397       0.554862148037526     
 -0.409076523465233      -0.257290159475033      -0.575194475316250     
 -0.200582299067260      -0.232364619330934       0.239715646100417     
  0.547526568912076       0.764714070537366      -0.151077657740545     
  0.293254223498779       2.727618218790989E-003  0.298304165696324     
  0.842257547018661       0.306068237730964      -0.584615044585453     
  0.384073244892419       4.057069772891756E-002  0.795615311451543     
  0.131900405366114      -0.469419524163595       -1.81792393134206     
 -0.297198383267544       0.706904430352332      -0.111056716992079     
  0.487866520343990      -0.964388634151889      -0.255143809691532     
 -0.705906929842769        2.05437106092154       0.987460713477282     
  0.430699171463617      -0.787906463288406       0.457585963256714     
 -0.404241327088287       0.729721239819973      -0.529152451219716     
  0.584284423176697      -0.528796978808760       0.275486411786464     
  0.783887707514747       -1.03232314664762      -8.036965217583647E-003
 -4.545342844461008E-002 -1.459865196491482E-002 -0.586179362209949     
  0.602433909882474      -0.546494850923513      -0.675260931819658     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6589783239710       -33.7862035684890       -31.6523198547151     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.0948737771384        13.9566332899878        9.13398296727727     
**************************************************
     Configuration num.   1223
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.543276027079227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10373339773961      -4.641597295043140E-002  0.377733722427943     
  5.281883263851694E-002   8.09096813189638      -8.849994779124121E-002
 -3.753049932251681E-002 -4.290448588653483E-002   7.98455767487400     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.50693804271970        4.03569955244032        5.84701426876899     
   3.61633546712127        4.06545740266947        6.22256238000548     
   7.77459635373541       0.252792882820680        5.96131285528371     
   7.85849391366430        4.47588137072486        1.92483328182788     
   3.68352176881259        8.02344869691119        6.14890551406528     
   3.50071395753107        3.79494542722857        2.07674849430613     
   7.56223336916975      -7.711589409018696E-004   2.30925161029821     
   3.43311618805714       0.110782069945575        1.98135709188183     
   1.43618300172467        6.23044706555747        7.78836025328248     
   5.71142250323658        6.12911589824598        7.91197310778471     
   1.51701676756240        2.00069801440636        7.99438589102158     
   5.86922003343579        2.00503064181391        8.05156711650047     
   1.73557060457869        6.04387743948540        3.94188700423620     
   5.70774327874607        6.07164775261984        3.98111534692527     
   1.52718823052622        2.15929543338711        4.03219287175689     
   5.56614198379795        1.94793966070944        4.07558017174323     
   2.00397114239268        6.05776257759599        5.86950596482384     
   1.93826361113786        4.10219449221122       0.310877427549700     
   7.61768249011029        5.55240809773888        7.81045869733041     
   5.42841488061498        5.77513949730642        5.91566084892170     
   4.98619773988200        4.35949631370972       0.427891964211780     
   3.56674165404539        6.72470816280897       0.176271913453323     
  0.920464735419326        2.15918777355035        6.17711605035883     
   1.02367234274620       0.115567325500626        7.83001207791741     
   7.90872082692751        2.37523669587011       0.931271580327393     
   5.73968816174185        2.57548797355324        6.09065729144708     
   6.06082084284132       2.920318259823193E-002   7.98033735198729     
   3.38881010555844        1.43098264786346        7.76861478206572     
   1.24886127604221        6.35610043411036        1.66510915918492     
   1.07059440055261        4.18492551282659        3.68217464845594     
   7.73229325972202        6.34755949634270        4.38263891229029     
   5.99597229814192        6.51704499161357        2.10689951498457     
   5.99719429053803        4.16523517085215        3.72340843629256     
   3.79285724611614        5.59857625372047        3.54308493489213     
   1.93959829516552        1.95000587476463        2.00668960330338     
   1.86741517801823       0.128779313046981        4.23059214688204     
   7.67129293887494        1.80128887026647        4.16033473732457     
   5.38110016074825        1.62811759007448        2.12580535698172     
   5.27888895063430      -4.336432659882049E-002   4.62714028400680     
   3.50539081529511        2.56346953585272        4.56589431921029     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.922951591063     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156264606313705        1.30093404451149      -0.716667679429625     
  0.335132916584404       0.887359943850441       0.452592093402410     
 -0.562517247316012       -1.92776362209707       0.987086896585369     
  -1.23643135654488       -1.15757588427852        1.52561464315520     
 -0.571475618399746       -1.29675661627213       -1.51376699347996     
   1.21127354725100        1.00009141805798       0.635943653477824     
  0.406699126754898        1.40151126859543      -0.973514719868510     
  0.714532112208616       -1.19771827522758       0.463604666887650     
   1.79322054568668      -0.169342001864223      -0.783910251582289     
  -1.21016942321170       0.457424756314082        1.34770581841583     
 -0.647039809786510       0.208281526561675       0.753492997578605     
 -0.735077854471462       0.473267453752548        1.34417331534174     
 -0.178246213786986       0.801562696508116      -0.997920424325375     
 -0.875279237360628      -0.451505465381153       0.532098442627759     
  0.558744676176345      -0.182403123915629      -0.310022381448377     
 -0.460798353104223        1.14564228118347       0.403083237699961     
 -0.124212836728974      -0.386912967834216        2.18221729825758     
  0.130038854879913      -0.488853180088095       -1.17473014405179     
  0.904629000084381       0.265085844081878      -0.178455781238188     
 -0.407025515565001      -0.450202058382711      -0.316007074134446     
   1.20520650163402      -0.731177061710368       -1.05930818938840     
 -0.208755347978830      -0.267244056015515      -0.549688410277563     
  0.944506994045563        1.21740421893028      -0.971675455374400     
 -0.276923610986975      -0.304599394461999      -5.331522735958735E-002
  -1.26058546948837      -0.306390134829943      -0.524276351356483     
  0.205640170694626      -0.933337827065649       0.201338143769723     
  0.192290427184729      -0.892466168980566       -1.06321435593193     
 -0.109512546402396        2.31026131098832        1.05732594487994     
 -5.185456046079281E-002  0.639938780655285       0.436854380850323     
  0.841761456538778       -1.76435712492144       0.161597666034917     
 -0.263019941185012       0.496732682755538      -0.193061078538509     
  0.204513861520356      -0.217871942227733       0.615937815412937     
  0.640320756436424       0.231719157170691      -9.181018562460679E-002
  -1.18839822384660        1.05505473772751       0.495794488790846     
  7.728508388808271E-002 -0.571195677825039       0.230479919145893     
 -8.654376578911457E-002  0.817354635016615      -0.296490883982519     
  0.672207378277287      -0.468903892705532      -4.007760609432949E-002
 -0.509951524798428       0.288361767285278       0.511535750869655     
   1.06502773857055       3.987863901795657E-002  -1.15389531883234     
  -1.29719338972534      -0.861152809946700       -1.38362877937649     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.3479605688562       -21.4154465640809       -22.0729794198588     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.18254413884825        7.77250417308043       -20.9281418521911     
**************************************************
     Configuration num.   1224
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.543276027079227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09860256300393      -3.498393621051908E-002  0.381318165245325     
  5.274906427946451E-002   8.09101250587918      -7.348450414408070E-002
 -3.752103722198077E-002 -4.289366890923694E-002   7.98254462711604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51225469929048        4.05367138930333        5.85878298587246     
   3.63778701449088        4.07418688447607        6.23822682202857     
   7.75941190516591       0.260199877523790        5.96801746900631     
   7.84153571127924        4.48153465713265        1.93205333657250     
   3.68046372177429        8.03334735804434        6.14937588137677     
   3.50899620224662        3.79419878494655        2.10290337522854     
   7.53299712885512       3.205960372184786E-002   2.30327135160124     
   3.41937102891011       0.119595273262130        1.98339130412081     
   1.42972679164847        6.22976636515679        7.79298235399196     
   5.69235371529873        6.13422998219948        7.91188070638200     
   1.52982104107420        1.99561558660070        7.97252526819039     
   5.83680340510930        2.00341104599365        8.06223116646841     
   1.70785839801884        6.03745601538176        3.90247493087548     
   5.70571001930842        6.09927629842770        3.98226007097066     
   1.52083719614492        2.15930977221351        4.02923483973523     
   5.56207322320314        1.96160432451854        4.08046248297064     
   2.06498678009061        6.06673909461378        5.86825761931037     
   2.01753334726796        4.08627683351072       0.307015075654798     
   7.61869088986421        5.58700866754494        7.87597892035963     
   5.46952552276580        5.79291533320238        5.92827308244799     
   4.97099649714902        4.38069546439441       0.495600653191013     
   3.60020446394272        6.70649352388214       0.222517714007198     
  0.931406996886094        2.16057893152633        6.18286729310998     
   1.04236476328588       0.112481437618977        7.76046129027005     
   7.91525300477713        2.36838975408254       0.913621622478621     
   5.71922914139916        2.56498507276167        6.09819162796283     
   5.99064096846192       5.387403028447054E-002   7.92785896976397     
   3.29139578765148        1.41471212029757        7.84723445502226     
   1.22061528528236        6.37046603697156        1.67447464927356     
   1.05158682646500        4.16771069177008        3.68894802813038     
   7.73523549815457        6.40543368354014        4.43419812553303     
   5.99760932738170        6.50401883621011        2.15625087290566     
   5.95769856807710        4.20345810974058        3.70463878249096     
   3.73680594987726        5.58750750515767        3.57749656458887     
   1.94133480169740        1.97219429506761        2.02610487066268     
   1.86270655664922       9.993573581894896E-002   4.17774704869423     
   7.68938691586124        1.78757001503716        4.14821581673785     
   5.34232148857082        1.66045056696668        2.14366311915408     
   5.30830555801151        8.04355938628545        4.52538210467241     
   3.45833153690971        2.52322029878154        4.52202411993629     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.032860661027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.825655219996200E-002   1.18163482315785      -0.677292315959086     
  0.131991440112473       0.829408336693695       9.655292994491642E-002
 -0.444105494264650       -1.77804322698366       0.971603508824835     
  -1.17197003755174       -1.42161720622772        1.51504570198073     
 -0.665195925511251       -1.14197981659436       -1.11795834445494     
   1.09207602850389       0.825920625168219       0.805105396586281     
  0.597009312769410        1.24561065056955      -0.954612623325751     
  0.593848325268472       -1.14554584681270       0.738991421166733     
   2.11341365106052      -0.142360459123473      -0.674549039952288     
  -1.29472103314696       0.533861849561052        1.59182820769618     
  -1.26311610305875       0.409926863251114        1.30507305882739     
 -0.557201990924247       0.699869169875274        1.38548619731281     
  1.760482918514205E-002  0.933031455018184      -0.355074881237895     
  -1.13403701260066      -0.601119902899398       0.932009952658258     
  0.714660557714680      -0.397047945137497      -0.440049695584601     
 -0.555830440099285        1.09501679969946       0.394623076218625     
 -0.361845622499594      -0.496820631758486        1.99463969806151     
 -0.474589048850310      -0.358518947393437       -1.38104323570862     
  0.728409314759852       0.172911693262388      -0.656587828334877     
 -0.549724876430547      -0.640980078417827      -0.312512585565349     
   1.59689817044125      -0.809555737939653       -1.60968292578585     
 -0.285548384176283      -0.136638397412563      -0.880744948983973     
  0.863477787052505        1.30983385713563       -1.33693042713188     
 -0.538056884859888      -0.408798073558710       0.131598228258781     
  -1.54338946909114      -6.180232659407487E-002 -0.391706558082263     
  0.287994685585793      -0.681538088945024       0.190232228936863     
  0.300613531487040       -1.01176618217665      -0.839912496421500     
   1.23481221249265        1.76164563935214       0.143072561531746     
 -2.836376908069073E-002  0.564022076565691       0.310738400007343     
  0.676605873703990       -1.34843163907315       0.237268066840732     
 -6.271101595301011E-003  0.110290508674745      -0.351935840523158     
  0.345429765618570       0.144861369027163       0.108012774970948     
  0.876460859218481      -0.114973082122969       0.111821102720021     
  -1.12818907709321        1.16101682016941       0.516488531652180     
 -0.169275121432691      -0.692344202739296       0.121522120690326     
 -4.821902346001573E-002  0.812496017292275      -9.616460310523607E-002
  0.217212606161552      -0.308519332520376       1.928290185989970E-002
 -0.223986627024615       0.162259253119945       0.212041131394674     
   1.03987741631270       0.200027165180469       -1.06840972324330     
 -0.959707203782086      -0.453591198728440      -0.690530719150927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.0359449017699       -21.7994210802429       -20.1829067533520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.98538555635059        3.65769419721294       -20.1328188403232     
**************************************************
     Configuration num.   1225
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.543276027079227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09194272204205      -2.266746982204809E-002  0.383025909199456     
  5.267177827865728E-002   8.09045014685417      -5.770007219644208E-002
 -3.750877742027778E-002 -4.287965362837037E-002   7.97993637261588     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51660405989230        4.07518419385264        5.86719365398102     
   3.65749030126387        4.08418721779101        6.25369948124472     
   7.74173083843361       0.267184515924590        5.97433144777496     
   7.82217289786921        4.48415384633265        1.94019006534480     
   3.67610875174280        8.04111871656355        6.14793383752119     
   3.51882380668448        3.79615568218846        2.13065356604805     
   7.50273703903316       6.857638924743953E-002   2.29496114483469     
   3.40771542635542       0.126487899856948        1.98458740173988     
   1.42982472012170        6.22568106594551        7.79652809684451     
   5.66875487404917        6.14282471935869        7.91320470379051     
   1.53704583346966        1.99215343463224        7.95666196565461     
   5.79886524400178        2.00259102399568        8.07756662000456     
   1.67952742779148        6.03498702256352        3.86068217308567     
   5.69808054790737        6.12322659864058        3.98311497914260     
   1.51749343349893        2.15598962944854        4.02369197428831     
   5.55561031150362        1.98165357323694        4.08361740161845     
   2.11756541720747        6.06332709852576        5.89197189098493     
   2.08648948188709        4.06509625514900       0.286678706235909     
   7.61295315878855        5.62581479601327        7.93210030919890     
   5.50508129568207        5.80347793217864        5.94672949817355     
   4.98063596000451        4.39310199278185       0.536955044475134     
   3.63755168560104        6.68264601854911       0.255476190227676     
  0.951433925039923        2.18190931210187        6.16564908984545     
   1.05506081904183       0.104677623547450        7.69095472865489     
   7.89447098991301        2.36859011402910       0.884837752776267     
   5.69692205764821        2.54517707083751        6.10122284125866     
   5.91807563628165       6.853079781778271E-002   7.85783096075075     
   3.21708494461649        1.42470323015296        7.92746159985046     
   1.19258219937960        6.39065466258397        1.69841648541845     
   1.04633993113962        4.13831849270723        3.70119226010985     
   7.73606829423224        6.46742581521553        4.47912966966716     
   6.00242413515237        6.49307666443833        2.19907242615844     
   5.93350833604794        4.22654861731015        3.69193339177517     
   3.66489970323034        5.59133040212787        3.62079397802631     
   1.94332307716273        1.98251174578153        2.03985224984285     
   1.85696994275957       7.288663547145570E-002   4.12966484204915     
   7.70600613512457        1.76873022634750        4.12859488235364     
   5.29964006616844        1.69480691524297        2.16584666434133     
   5.29960349293620        8.04256691847734        4.49935818718813     
   3.40508376904221        2.47175189792518        4.46894631997635     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.135451936309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.142776628759719        1.00830613724166      -0.564558787144922     
 -8.976703714094204E-002  0.761086319473337      -0.158178786259919     
 -0.370310583329579       -1.49244019984631       0.944685038863589     
  -1.14499832064881       -1.52515170332631        1.44249959652943     
 -0.677549799500515      -0.924032694208547      -0.816578781212940     
  0.940978745742330       0.729366044883450       0.794599979259171     
  0.772049340278092        1.04116184210921      -0.843578392564050     
  0.481195422040586       -1.15329803767272        1.04790576144817     
   2.21548876746367      -0.109789603540352      -0.431944249846616     
  -1.24919141167746       0.525229489257848        1.81148534807515     
  -2.34793854394815       0.829341799920002        1.45836816291582     
 -0.387481763991729       0.906794578057092        1.27834223532359     
  0.137369623387743        1.04433655575956       0.345524530703934     
  -1.21329010439893      -0.708914759203163        1.45466683241456     
  0.673185157984022      -0.608735175045791      -0.492965122473223     
 -0.577398185091172       0.991301989346215       0.449900796049855     
 -0.615385404697259      -0.515791226401882        1.65976719260277     
 -0.885120648454366      -0.212525017613803       -1.34656423956984     
  0.579437631744787       0.103345920232149       -1.00792788436711     
 -0.681521273931660      -0.755293313186039      -0.493624502690695     
   1.74881946446919      -0.879468170945952       -1.82953201387373     
 -0.385795981594641       3.759978992771679E-002  -1.03064056964406     
  0.793454107284125        1.20867713407191       -1.38722690513311     
 -0.613833184503495      -0.411368776581387       0.255626794091576     
  -1.56601418908943       5.849847825937737E-002 -0.294143008368916     
  0.353622441787229      -0.444502865084570       0.126862185364777     
  0.356029743348210       -1.02868616370286      -0.567763675492177     
   2.87271670373722       0.931603284691222      -0.762846063941066     
  6.771394449172917E-002  0.410461619774182      -1.916483810788631E-002
  0.501475285720955      -0.758870953699724       0.221528082425197     
  0.215343383669370      -0.354452091319025      -0.508757531882910     
  0.410449074962836       0.425218511026324      -0.477653606801652     
  0.906111147656213      -0.349906080867094       0.258833848144585     
 -0.910518964270080        1.04203841284281       0.345508857780789     
 -0.444606391889134      -0.648142211843654       5.594419334562248E-002
  5.318613253144621E-002  0.684998266751713       8.122843834253743E-002
 -0.235195924740939      -0.169192661569273       5.255524175064431E-002
  1.666726004975636E-002  3.418168324856691E-002 -0.106840661081654     
  0.846268928373182       0.327429359550731      -0.853655159558990     
 -0.392460909432519      -5.260423409666004E-002 -8.835971089424567E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0323827620423       -23.8412786461168       -18.5711326794422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.83883394273476       0.177990935955170       -19.0061913566384     
**************************************************
     Configuration num.   1226
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.543276027079227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13567070577524       0.132516137209592      -0.112710745847070     
  5.301922950230813E-002   8.16452107401107      -2.934072659159793E-002
 -3.772179957787090E-002 -4.312317839585760E-002   8.02525651840258     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.116255342204035        4.46874715245198        4.23076239437047     
   4.10842543987036        4.70867588601566        4.12634437491616     
  0.374798499959703       0.555513542577584        4.81137336565232     
   8.10985393522087        4.83079019578084       0.292875904665136     
   4.45361836190075       0.705682672994345        4.87790719719269     
   4.28634715885096        4.55825793171335       0.377896721714415     
  0.217373363173363       0.604277306948068       0.899512544317271     
   4.59413383021322       0.592176003275882       0.446297992409599     
   2.43172770658968        6.73001925120699        6.72411306817966     
   6.31453244736067        6.74746558951557        6.24301463282428     
   2.16815780856851        2.68210928310216        6.53184560517831     
   6.28487505949812        2.75434271800898        6.43612578113341     
   2.26796817420709        6.82251185405855        2.53314087491134     
   6.33108073986060        6.81451527572796        2.44243968955171     
   2.35365050239158        2.44302803157483        2.57917483556329     
   6.34103913074698        2.70816954271845        2.43319293414720     
   2.51137957928309        7.34405292565033        4.57757422928646     
   2.61034406296003        4.86736429992076        6.36069188197426     
   7.96977526813410        6.25256490476024        5.89748307251997     
   5.98469481866741        6.27447152602335        4.18145893764288     
   5.87605371422690        4.88059129759108        6.67381702097349     
   4.40822830496992        7.03472970344381        6.61651800335289     
   2.67830387198359        2.28623068579206        4.42154798300314     
   2.17708796724165       0.451731644876137        7.11083139836500     
  0.127428647857994        2.72563141298758        6.21453765918206     
   6.27370688375961        3.16287343426620        4.30259537679848     
   6.54411445332346       0.507808112648826        6.06495163247934     
   4.47452194489117        2.39514500103316        6.81191443301542     
   1.60272384792667        6.24224238617926       0.542649105566389     
   1.88124505684994        4.55922692982207        3.09718828659317     
  0.318895055224619        7.18209633484223        2.87887629499448     
   6.68337962372295        7.30988383796762       0.588968309121533     
   6.55706341939855        4.97316281566631        2.08108086926336     
   4.14188023758436        6.27102288813533        2.25135136712283     
   1.91212309305405        3.22905681983194       0.786671559261000     
   2.45396487566176       0.602270326880957        2.14558415246120     
  0.306300911230381        2.34827527036083        2.61352086963153     
   6.52689058504303        2.35679730918200       0.417929108409690     
   5.96245930104074       0.879171041474092        2.66367782980243     
   4.50379946919945        2.89164869646898        2.02256247503959     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.923293453350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.52263518578925        1.04616036804213        2.00561344431806     
  0.389483200688008       0.462717878497908        1.33891287794062     
  0.711712041322987      -0.763135624627944      -0.554811902956247     
   1.16342950322773      -9.994162923222254E-002 -0.818556500389066     
  -1.26600506891788      -0.787199817499307       -1.46861901500061     
 -0.983373271407262       0.541465302231648      -0.665051121638131     
   1.21278329042776      -0.169747954532367      -0.490760386155681     
 -0.600428823452597       0.493391147467655       0.790565219636112     
  -1.03325787406379      -0.349064160414168      -0.546523654124668     
  -1.35005816919322       -1.19263191640638       0.424161193098503     
  0.436553663890722       0.237227654403370       0.869689205335373     
   1.57222616067785       0.368857148249956      -0.339455137933378     
 -0.920643040278555      -0.613985902973091       0.300979649903982     
  6.967761354033028E-002  0.873513632537307       7.076364218827935E-002
 -0.702595435770854        2.05983534647604       -1.54368278353611     
  0.337129705163723      -0.283068423520960      -0.625165267819168     
  0.179835572342792      -0.262538749466363       2.788147613208902E-003
  0.455011111416346      -0.885561595492741      -0.418037435287414     
   2.80397909498555       0.327882070292476       0.338844714412832     
 -0.501966238281418       0.800498470701603       0.502421185824752     
  0.343435457931618       -1.44489336285863       0.883596455660547     
  0.375204228824158        1.10867370288409       0.578928905981449     
  0.229574401694696      -0.191489692924148        1.18505152687588     
 -0.644307396382314       0.515707150040269      -0.288040516769311     
 -7.204609302644675E-002  0.185609317437806       0.198024117867150     
  -1.29910727135264      -0.630525639400911       7.331004989794716E-002
  1.233800293338610E-002  0.877878054488788      -0.102333567040839     
  -1.36075798327869      -0.344291607432379      -0.491497364533036     
   1.12800531550692        1.23796169838993       6.648902905026434E-002
   2.45077392123929       0.399335048564210      -0.803685159446371     
  0.105005822101647       6.719251490440502E-002  6.475636832340376E-002
 -0.726086218960517      -0.402055263859257      -0.116335943777884     
  0.509320748481806       -2.03473523866891      -0.742855228542666     
 -0.578518224447966       0.359871588390809      -0.704174488034175     
  0.971443096600817      -0.821951963448466       -1.18078552381177     
  0.731299875448146       7.917652303891386E-002 -0.734650417579193     
  -2.53863710145335      -0.444055577897709        1.16086917554521     
  0.480616067948179       0.467167603744751       0.364330368810915     
  2.104258818939493E-002  -1.46822010998032       0.685831483648916     
 -0.581431285629950       0.684375046068175       0.723267666488090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1875590833844       -44.1021636446678       -30.7129177767565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.59600840324904        7.67155935763047        18.3355563230671     
**************************************************
     Configuration num.   1227
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.543276027079227E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13802258285649       0.146874577569392      -0.116399245636246     
  5.307986461434951E-002   8.16575064205871      -4.063001415210010E-002
 -3.767118393366788E-002 -4.306531510515012E-002   8.01448811569774     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.125617690767385        4.48135997230610        4.21305174938407     
   4.11825932635991        4.71764257303869        4.12358588843986     
  0.380310266600364       0.566113673915819        4.80902198244818     
   8.11509584126012        4.84968062133504       0.253022377755469     
   4.46271144128075       0.702698216853774        4.85088190475738     
   4.29741276547936        4.56280110297147       0.389855114757025     
  0.221609830787541       0.602824900175844       0.898488282869156     
   4.58058014537963       0.607999706035754       0.430911938946655     
   2.42580360555911        6.72644571796499        6.68485908698812     
   6.30455954067628        6.74392490349447        6.21838886043461     
   2.15150037319511        2.73094533112055        6.51678685685123     
   6.28224736317672        2.76702950471339        6.41321785132710     
   2.24130242863265        6.84345120793240        2.51710856596480     
   6.34409715915282        6.80559806300522        2.43389880817439     
   2.35340934082152        2.47017630464088        2.57312332920566     
   6.36445888911512        2.73943419884851        2.39761445381037     
   2.56538130799368        7.31839772293735        4.51602207933099     
   2.59658996171986        4.84123976796825        6.33844544200836     
   7.95560241924978        6.25648925938957        5.89823776925485     
   5.98611238669538        6.27841365819481        4.18020175202680     
   5.82857713068802        4.85283424689463        6.63088361262397     
   4.42862036319478        7.05659655892482        6.61447134642082     
   2.65047423377127        2.29129279180902        4.38661513139159     
   2.14861276141548       0.449063538149747        7.12423933154065     
  0.113224163029095        2.71210782818159        6.21025283218109     
   6.22694754620480        3.16091611616083        4.32543475577693     
   6.59157833933670       0.478267423432787        6.00722569978071     
   4.45931246361423        2.37994018488191        6.78564032194434     
   1.64441063213396        6.26666683804009       0.529945172199554     
   1.87338137034706        4.53999872263465        3.09975374634529     
  0.350117077625082        7.19558006907559        2.82390181108933     
   6.68184015203150        7.31691094832996       0.568074790403968     
   6.51565519936464        4.98722054763662        2.08358373375794     
   4.11994373092051        6.26331166790901        2.20895713523570     
   1.90385154959797        3.20485389622235       0.741314944139017     
   2.42514146790570       0.563146131936613        2.16826593251181     
  0.278263215505472        2.33948772240217        2.59057389669537     
   6.53932286690552        2.35983150429037       0.381342219091176     
   5.97908292212067       0.869179311272037        2.69350512972580     
   4.45890916231170        2.90789239319719        1.99988882964937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.129014040205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.11059848699584       0.731045003454752        2.18976266336803     
  0.541016393082150       0.450888462376661        1.19717295376899     
  0.547919599724434      -0.610284476059646      -0.669028892797245     
   1.10419076151114       4.345705400680951E-002 -0.599924131667792     
 -0.880045774849295      -0.564946916876708       -1.61312516852651     
  -1.09117170877971       0.649534610409092      -0.724388520729376     
   1.00227696542363      -0.186986055260197      -0.708416684515612     
 -0.406696396521784       0.382437445424258        1.09657049635833     
 -0.822003116017353      -0.274567067443454      -0.279624019997342     
  -1.47764775737756       -1.15637884429406       0.474051957505501     
  0.586383806867855      -4.692687812066546E-002  0.864280774656172     
   1.23657056804586       0.262067149244462      -0.445414580370969     
 -0.155329329183787      -0.953389602057836       0.135136892688910     
 -0.231926201124317        1.67506732200194      -0.157824226969185     
 -0.873818366528329        1.61216921767134       -2.07339173580917     
 -8.663482629027539E-002 -0.315110941087840      -0.145875910436543     
 -6.006348247222502E-002 -0.343973116793098       0.165479079560306     
  0.345490787667077      -0.492703956000906      -0.452289687538750     
   3.17723284091449      -1.474122979358798E-002  0.324819740094450     
 -0.473017925753165       0.758090585059036       0.542650324285150     
  0.607250220937197      -0.910838797075407       0.873899811214324     
 -4.137161158609832E-002   1.05884852248873       0.438936867855651     
  0.251044656534000      -0.271342185836093        1.42600487515489     
 -0.543064042540615       0.300687947212840      -0.611788615191932     
 -2.911592761811468E-003  0.346400810235107       9.788523032942419E-002
 -0.980073361195340      -0.452085510023991      -5.573812859241296E-002
 -0.248440127936607       0.899491541123814       3.210021243502000E-002
  -1.10760317023114      -0.384719568959653      -0.535421709562023     
  0.783330839918900       0.855860154527353       0.120759408975629     
   2.51707878051782       0.607157610287551       -1.10542188193997     
 -0.167510430195965      -0.135147337033811       0.407380208597883     
 -0.648210764717477      -0.532560949369713      -0.147299307601041     
  0.883755463394784       -1.92429552107986       -1.01644960777894     
 -0.672651915986907       0.366881393836035      -0.437266621882485     
  0.797307769258301      -0.672284953388864      -0.776943654082992     
  0.784683515308423       0.705309521125173      -0.716589502220829     
  -1.72925623671023      -0.222739533937664        1.26594460859661     
  0.338397646849278       0.574381836020561       0.277923241593458     
 -0.198661145867003       -2.18328669422982       0.528119785764502     
 -0.501019482427566       0.374243165376245       0.836465403077099     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.6943882400229       -39.6844084711967       -34.8207156510636     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.85964839931198        7.78078850631048        17.2550138393372     
**************************************************
     Configuration num.   1228
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.555969635148843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12852030389883       0.238827847370472      -2.148158500752516E-002
  5.375118287986125E-002   8.18005695683566      -0.164656354631022     
 -3.704827235886705E-002 -4.235320891567607E-002   7.88196460856647     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.154881666715179        4.68385992990459        4.13068399959803     
   4.22822866084009        4.81070128097995        4.26684471390108     
  0.511319949964522       0.675908190589425        4.67605966492523     
  9.349612104375510E-002   4.75940047845964      -9.525895061949075E-002
   4.42876021657159       0.641378337761331        4.49501003978698     
   4.24992359740089        4.67783911594516       0.528373424611213     
  0.348234846545114       0.522794517881347       0.770423030263062     
   4.34336685717177       0.753753476709258       0.483393429029252     
   2.20524040964046        6.63792792286976        6.23259684517394     
   6.26945247677192        6.69580328208547        6.28757785983461     
   2.24493949030031        2.77002944117542        6.34467304323868     
   6.23623430606300        2.68955275131522        6.22841374830572     
   2.33947797566501        6.69076292404773        2.31222483955775     
   6.32409637139911        6.79012551053443        2.30213680053564     
   2.16641440022241        2.82393544382405        2.31775700052266     
   6.21420815171589        2.82502947601052        2.34694195466547     
   2.64952223121071        6.87041923952585        4.34023814659342     
   2.74970469225583        4.84154717060573        6.01304908869095     
  0.118124095501273        6.10416807189535        5.98859629341339     
   6.09144530550851        6.24808923742808        4.20920894641623     
   5.97254358417464        4.85334508288601        6.76085110484050     
   4.27074381144389        7.18791912036114        6.48187138004090     
   2.20812573855915        2.35594977177355        4.60939360811751     
   1.38708060817281       0.284328941658495        6.58525424923615     
  0.140203049789762        3.23599734631544        5.90169581184528     
   5.76399756122161        2.84805406463081        4.31618417490582     
   6.52298563853173       0.532647451515677        6.00042435587383     
   4.22263132160756        2.20404608665928        6.65617383699786     
   1.92795098674851        6.47575607785194       0.308249267914659     
   2.04062445053824        4.68209921481253        2.63117678465756     
  0.422395600378429        6.91042449098186        2.74427268006837     
   6.60473065699788        7.12738427412157       0.378675179875512     
   6.76456903080488        5.07912766003512        1.96242389758914     
   4.33548494276663        6.45966714487111        2.05703088590040     
   1.86406890439025        3.13521176291557       0.419466408325159     
   2.55675486113663       0.955372155006387        1.93503266090779     
  8.514119797530727E-002   2.36376904980455        2.94357081650298     
   6.65913187949046        2.51322459546817       0.381292487928240     
   5.83921057562281       0.566184703754821        2.73280502145418     
   4.35841439494121        2.95485761241792        2.17285538943430     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.479806175339     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.316500594061226       3.073654223972284E-002  -1.35251932284065     
  9.405881391386080E-002 -8.063563679082793E-002 -0.266395636673244     
  -2.28860223182430      -0.636287416840905       -2.36215599035362     
  0.157466499380929      -0.773967450035422        2.64565041094228     
  0.226447894257824      -0.107564248586742       0.325008512223007     
 -0.183293277918489       0.668593519472867       -1.20326200886407     
 -0.977732196460093      -0.163170707840374       0.175849423206917     
   1.36629177161354       -1.10097775050181       0.748031687568697     
  0.401351148553482       0.684369472072299       0.537859079439480     
 -0.505143512122358        2.11725257220582      -0.590451076847896     
 -0.549903825156497       0.575302172628735        1.78874108489076     
  0.593771298330235       3.368942164989248E-002  0.904267423905856     
 -0.688778064516961       0.179295051291215       0.319381642834947     
  0.393565203021361        1.69957463671357      -4.808398638520942E-002
 -9.810495115908473E-003 -0.942470164469651       0.616979656135735     
   2.40644312533402      -0.863679902025653       0.909375665547258     
  9.458143320773887E-002  0.966513755556239      -0.589781794364336     
 -0.206415694105029      -0.935802623528859       0.894916194661626     
 -3.510119345070206E-002  0.687606790955075      -0.139334626070786     
 -0.315825489107884       0.450348012475144       0.714677021104861     
 -0.865306677653592      -0.529590277633762      -0.606085958380043     
  0.419996873096539       4.473031991909538E-003 -8.424467332337358E-002
   1.77036298556838      -0.558478499605662       -2.07032993253485     
   1.68153108022042       0.408968376264926        1.73325591667914     
  0.361780411069859       -1.53430724710303        1.09967084868313     
 -2.964025767243630E-002  0.645609034224807       0.134554020354369     
 -0.255327910519204       2.567657439772593E-002 -0.208599595498216     
  -1.06941530836389       0.836268901669159      -0.555659518226367     
  0.299174716893112       0.126918569110761       0.137796507107814     
  0.873843774738957      -0.583180832177325       0.268716145050769     
  5.518105695019488E-002   1.15544784136892      -0.550584650976812     
  0.447426050534209       0.977260165594372      -0.373484546368534     
 -0.149852482181734       -2.18320284754476      -6.310150078784020E-002
  -1.40776369737730      -0.237354104194492       5.069259572890950E-002
  0.599660392127085      -0.265350315411894       -1.46398675481113     
  -1.01902409416859      -0.877717776170740       0.576446473095486     
 -0.313189098265953      -4.190288706560996E-002  -1.16696197306231     
 -0.257753842127397      -0.220988964350301       0.504597308322743     
  0.275202636739570      -0.645878004068986      -0.591534516467607     
  -1.06791400102009        1.01004324557720      -0.789063748087315     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.0840730385919       -12.3836680666536        11.0659509251374     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.85585080677523        3.87906202424870        16.6502768730116     
**************************************************
     Configuration num.   1229
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.555969635148843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12066679510981       0.238068963760076      -1.143301568212296E-003
  5.380096520423355E-002   8.18236655140813      -0.172120134612769     
 -3.698900578043374E-002 -4.228545596477368E-002   7.86935573252631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.156623805539183        4.69939346005285        4.11786477334545     
   4.23268335316162        4.82034821434308        4.28777726500295     
  0.514473815498957       0.678895428073707        4.65527708738667     
  6.832618762033518E-002   4.71725323866098        7.75719880865727     
   4.41285281020346       0.630097812898651        4.47295801891542     
   4.23291259133415        4.69544785858121       0.537609639036103     
  0.357374633366407       0.515457491893956       0.751571917046045     
   4.32209931304614       0.755905648852205       0.507539390161740     
   2.19454518008699        6.63942423477300        6.20886403133623     
   6.26971078627026        6.74483935839208        6.31140684147685     
   2.26383227778830        2.74285113813032        6.33395729358028     
   6.22876402279580        2.66039126955284        6.24159869949267     
   2.35607815796492        6.65611141045419        2.30744037114486     
   6.31750509543234        6.76253908909805        2.28558638125610     
   2.15201589849028        2.84283146077130        2.31271290484054     
   6.22454883544260        2.81164355586110        2.39355156790619     
   2.60822260918457        6.90392192843098        4.27336684759154     
   2.77713657683600        4.80530039410746        6.05066865209321     
  8.451967591188697E-002   6.16671946040997        5.93416771548214     
   6.11713117028835        6.22723789051220        4.21361948304313     
   5.95907465029309        4.84119275869598        6.76885150055491     
   4.24363522240417        7.15474522504164        6.44690131832998     
   2.24289075780327        2.36686163046367        4.52868078514479     
   1.35077258481558       0.265169693291730        6.61022535472861     
  0.144000690731492        3.24867398001134        5.88346216853756     
   5.76755316483589        2.81225097618235        4.29421617102084     
   6.48282527425202       0.552910111787116        6.03518852479086     
   4.19271421544866        2.26306336839660        6.67119818570290     
   1.92075443079542        6.48490354676734       0.294290291171523     
   2.02169223589677        4.71057412505039        2.60919288998222     
  0.479612929347387        6.90240131435424        2.74531796792862     
   6.62401587271298        7.15151977891322       0.371001705699237     
   6.77279496235289        5.08835319715183        1.98525591800580     
   4.38575642606328        6.47794228129117        2.09752691476519     
   1.88645104829649        3.14857783093203       0.432089418157257     
   2.54476386523217       0.916807999138037        1.91693220867980     
  8.122678614870163E-002   2.36608511308632        2.89888383639913     
   6.64209245434190        2.48047784662326       0.433076543924049     
   5.80631289646921       0.632977861845109        2.64769611213011     
   4.30665191176128        2.98028665530617        2.14050708636657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.538929303169     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.348390347707558      -2.685139096949178E-002  -1.33665574929852     
  0.203965405857552      -0.280557536487093      -0.209151240935201     
  -2.00133863857207      -0.541076314779442       -2.28923825713207     
  2.933529989779531E-002 -0.708633468777903        2.36275302052555     
  0.323320901941943       8.353853396344287E-002  1.217068604403730E-002
 -0.134232850738925       0.300578820532466       -1.38538579477771     
  -1.20388014084387      -2.899353049452121E-002  0.722417006222268     
   1.51518478974926      -0.781947339489702       0.653879401791737     
  0.494221514092311       0.349185878009534       0.556286557774465     
 -0.702019772593185        1.27374741119849      -0.876447395099864     
 -0.683754649602341       0.752509547469984        1.14463369066023     
  0.496512087457575       0.299130582261852       0.974408368288463     
 -0.756792393818701       0.806549913892576       9.718087045509061E-002
  0.596632718870781        2.68018878539824       0.201031111190425     
  0.188773895421248       -1.35492924140886       0.769773661282746     
   1.47590443031846      -0.964782085996572       3.926935104941221E-002
  0.413636883781879       0.753594269766062       0.310953946583162     
 -0.540839202222286      -0.161631629140864       0.573797601339481     
  0.142140548985239       0.306685284460858       0.283477524065012     
 -0.459885018052763       0.701821807582389       0.742687445012719     
 -0.610129510217378      -0.226605108115694      -0.621068609186115     
  0.745272928838267       0.213512378313945      -4.734010486784479E-002
   1.53156122332203      -0.599587323631488      -0.969290993632182     
   1.84940144280201       0.619152165962610       0.835653242179167     
  0.564516546606159       -1.62020921031343        1.08482615104713     
 -0.194191709496144       0.785085076337658       0.529438274858314     
 -0.199799872195032       6.661946097921788E-002 -0.405476107910305     
 -0.904991805392725       0.416476919757504      -0.607806737591102     
  0.380326098595085      -2.878037247946251E-002  0.119469421875079     
  0.959140242203648      -0.931297269857664       0.269276422369071     
 -0.533479766742938        1.23907610861839      -0.618537022547362     
  0.360466482534560       0.656344260777583      -0.356829701223395     
  8.607296920357635E-002  -2.59045498422085      -0.332030182236510     
  -2.05050725940969      -0.368421015884132      -0.100285111801146     
  0.358807856690413      -0.264604420431410       -1.84623411171947     
  -1.03960562348209      -0.453288833944153       0.714074621147869     
 -0.312652632006381      -8.683304485705122E-002 -0.776897613830812     
 -0.177956609427574      -2.787444275125094E-002  0.295428232487957     
  0.205673198500409       -1.23786475361049      -6.100374882184537E-002
 -6.252124003433152E-002  0.959765482099338      -0.434552137539868     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6691470318302       -14.7781708666336        9.06763283084531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46687091576763        5.43932497226426        12.1514848947658     
**************************************************
     Configuration num.   1230
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.555969635148843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11047094536594       0.237180195342325       1.553266430605670E-002
  5.384540497581436E-002   8.18584787982311      -0.176812131723707     
 -3.692933651629158E-002 -4.221724266765574E-002   7.85666118570312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.158237909583214        4.71447111763958        4.10658305618250     
   4.23410619841188        4.82859441091434        4.30747424098958     
  0.513825483897563       0.680173525259117        4.63074567239338     
  8.105815907918897E-002   4.71862135874746        7.73504267191091     
   4.39435039375942       0.617703005043439        4.44983467802371     
   4.21301645027870        4.71519400577980       0.543508176285127     
  0.364020903065727       0.509668013674430       0.734769058900238     
   4.30346122400315       0.758145623922917       0.531121048282378     
   2.18647976031925        6.64467677353033        6.19073212489838     
   6.26473495273264        6.80047819747490        6.33014833691719     
   2.28124135075611        2.72239273019875        6.32807240089324     
   6.22004247328878        2.63335442144294        6.25732861418709     
   2.36772734797530        6.62571435650559        2.30499382157175     
   6.31268280624867        6.74443793627710        2.27084367695208     
   2.14000089925738        2.85480958083552        2.30792557474830     
   6.23980694652468        2.79330215162148        2.43938694972864     
   2.57403389403903        6.95048186184001        4.21101434086726     
   2.79672936029670        4.76912921994840        6.09595365694505     
  6.058560074607552E-002   6.23654030312730        5.88285806036387     
   6.13553190041278        6.21544212080103        4.22058093299763     
   5.92810927100473        4.83156726170942        6.77011523636403     
   4.22432592598938        7.12747266920088        6.41259928181714     
   2.29942711087603        2.36786834864987        4.42890895946427     
   1.34036463646907       0.256861897947578        6.64577849062754     
  0.157278879588600        3.23293630596207        5.87661669267766     
   5.76506655575377        2.78813937613104        4.28277533258487     
   6.43996470937803       0.574571303349100        6.05998409906369     
   4.15119592275135        2.32861212172185        6.67647791903798     
   1.91391284742267        6.49164618159921       0.281006295228282     
   2.01569181608442        4.72775100536250        2.59595932491949     
  0.527463574700565        6.90447980603169        2.73810024593949     
   6.64470307274042        7.18298811925440       0.363799517415817     
   6.78060559155405        5.05594678527147        1.99870579673614     
   4.40858368684927        6.48843796336090        2.13312909861678     
   1.91313846300467        3.14941908290148       0.425767546647729     
   2.51265187215980       0.877421257224191        1.90999937428689     
  7.333191855651011E-002   2.36501334917209        2.83898461714212     
   6.61629905195698        2.45267375059161       0.482045388850374     
   5.77297791590591       0.680163366669060        2.55810175704015     
   4.25585484276826        3.01526392058490        2.10347661584812     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.447650667978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.391974692879859      -0.102012066950074       -1.23392303677990     
  0.296112740937727      -0.432935333426225      -0.139238187305725     
  -1.52732765168769      -0.462920246056448       -2.00803617781495     
 -0.153094412627800      -0.676214751174642        2.07473722855959     
  0.281531499852888       0.234159121727611      -0.247889702095624     
 -6.745208632746189E-002 -2.805518604283854E-003  -1.50420655149631     
  -1.42882551712445       0.127122689885985        1.29753451340916     
   1.44184262225377      -0.424611130218093       0.522619969110949     
  0.558372286806457       0.127026056875537       0.619915805559447     
 -0.804393215072864       0.400614765551731       -1.17258249378560     
 -0.955924265088707       0.839711520468983       0.360172482739612     
  0.344017550403378       0.625927416684241        1.06030807826124     
 -0.779701388652140        1.43435946419820      -0.219021960289346     
  0.987127220976180        2.56502923648256       0.253457854350310     
  0.345868372003535       -1.65345644579694       0.774871317861507     
  0.681975061546514      -0.800840009363822       -1.00966482633488     
  0.712818894567168       0.593145048660596        1.22911805774128     
 -0.838683568212731       0.508322533243795       0.127681181824107     
  0.353583723071371      -8.632712224155700E-002  0.567347944252538     
 -0.571486141526371       0.867953293194355       0.704768993646388     
 -0.174942352908852      -1.652521857252771E-002 -0.642784793313171     
  0.901098211578748       0.447144362104684      -3.209361007267843E-003
   1.14001624264923      -0.619297793681615       0.251609532745789     
   1.97007358794740       0.814152822379384      -0.372958003600179     
  0.683115065487862       -1.50587702230709       0.882613537194930     
 -0.269237990083040       0.776440952262673       0.998050741585063     
 -0.125545952079086       0.131142408973190      -0.562815574516314     
 -0.414042956441270      -0.105613278740358      -0.545663265187082     
  0.410439991860215      -0.205767910420786       0.146547321848498     
  0.866907731932590       -1.17045453374383       0.307987319720990     
  -1.04190815620911        1.21364319977836      -0.636894817449150     
  0.247662013963624       0.289934851994207      -0.331827985726288     
  9.386692734248291E-002  -1.98213399967595      -0.369471874245129     
  -2.56336414051674      -0.410086751599633      -0.194469810701749     
  5.871774766730705E-002 -0.210833246973950       -1.86157368053844     
 -0.803640520563362      -0.176953019548895       0.718687691171219     
 -0.201771644277004      -0.189172623946316      -0.235376128807058     
 -0.106501654497318       9.750360186275600E-002 -7.944302354718318E-002
  0.121129310146741       -1.58349397595504       0.532005130363162     
  0.729287082229769       0.708141485094204      -2.913530789450032E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4526947621266       -19.5883851744299        6.72295569664555     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.06566714284404        6.80155883967253        7.35259782705287     
**************************************************
     Configuration num.   1231
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.555969635148843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09695476630752       0.235061861480395       3.190375354340419E-002
  5.388699015948202E-002   8.18970783576399      -0.180366651610045     
 -3.688019310127384E-002 -4.216106241441935E-002   7.84620599755934     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157412052759971        4.73014902836317        4.09584931519259     
   4.23547309687782        4.83642100794058        4.32768517903153     
  0.510536478826588       0.681256052771166        4.60397354808446     
  9.411343993517844E-002   4.71920279385703        7.72045552367164     
   4.37415101951234       0.604998538734399        4.42870084280527     
   4.19171232290148        4.73395707002883       0.546811470994793     
  0.366465594141143       0.503134027057957       0.720590683117021     
   4.28657121759297       0.758501555106142       0.556969745727525     
   2.18021990002813        6.64872904014519        6.17868811183144     
   6.25425799846890        6.85703102809974        6.34480550446765     
   2.29325974526645        2.70492582274334        6.32681546838298     
   6.21309837154617        2.60768460825776        6.27896260269821     
   2.37246086567226        6.60282332832267        2.30358004877484     
   6.30861116017175        6.73652228539729        2.25919140919427     
   2.12895825531666        2.86053692514715        2.30680374791892     
   6.25649789642801        2.76922023105815        2.48151427561535     
   2.54575906400417        7.00666266379809        4.16251169880857     
   2.80167552062173        4.74420800927145        6.14123490162765     
  4.863188146530946E-002   6.30443741622168        5.84101433880495     
   6.14215185789506        6.21239535123406        4.23396509403635     
   5.89078458539858        4.82155300365373        6.76766145072480     
   4.21143317626534        7.11426183106442        6.38349005278824     
   2.36517256453649        2.35427762885813        4.32609881891934     
   1.36052507894899       0.261643546193741        6.67839606071823     
  0.181989993282784        3.19484049715412        5.88145297830848     
   5.75342083707082        2.77447274800487        4.28653738644915     
   6.39568398608459       0.593126839262496        6.07414216992646     
   4.10108506784234        2.38959148327262        6.67542833644529     
   1.90862315521830        6.50021126873883       0.274874188270767     
   2.02157439166591        4.72758106648382        2.59174363116002     
  0.558548490759361        6.92560902354703        2.72013733825706     
   6.66718284171530        7.21727972776618       0.368231030514951     
   6.78452123226004        4.99121909438283        2.00668390508435     
   4.39693903787747        6.49669135239633        2.16920178282941     
   1.93993742709940        3.14414927055829       0.405401972158397     
   2.46289357937207       0.838507947837925        1.91440012344280     
  6.577061394905294E-002   2.36024399810231        2.77486865544210     
   6.58744132903749        2.42565298260071       0.528641892406234     
   5.73893123074433       0.706720171896161        2.47806307015234     
   4.21800086017121        3.05289186122458        2.07303419896827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.204866139691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.429283759633489      -0.171864686536707       -1.03639174799990     
  0.342959188229159      -0.582829140276468      -5.835057781690273E-002
  -1.01675462665116      -0.459527557467995       -1.65918727090647     
 -0.321647413522079      -0.670637259242747        1.81830337450479     
  0.111552224785101       0.336902649419154      -0.361776601378416     
  1.395330321757999E-002 -0.244281922601895       -1.56688796995948     
  -1.56137383351250       0.272586109980054        1.71808701466956     
   1.13202387830261      -7.073507581628334E-002  0.302448777528484     
  0.576973272101472       0.138608632725831       0.698692642367988     
 -0.835873850998541      -0.399088430454746       -1.44022047492265     
  -1.41501818498708       0.916048111570207      -0.232362373121142     
  0.147081335243559       0.979755972102005        1.10310238292470     
 -0.810906951842769        1.95621036301833      -0.478479335578466     
   1.19744766528336        1.71882553785177       0.212465924183290     
  0.494196968682920       -1.94707914611855       0.494314784380307     
  2.001032362212822E-003 -0.475451812921343       -1.91348517951380     
  0.896855890827467       0.440420474601334        1.90956705430237     
  -1.04235207561608       0.950639873632599      -0.359120740822403     
  0.520683815803533      -0.403360054948107       0.691617314797686     
 -0.590414928606917       0.967225604082891       0.340831987132633     
  0.254267905166309       3.096417389860076E-002 -0.648345000280008     
  0.949240088187834       0.589247434209539       4.636431681194102E-002
  0.716752358486963      -0.589108298133636        1.25264267905088     
   2.03616158089911       0.931589978063696       -1.45193296560747     
  0.715926764084288       -1.24824840419773       0.544529884372608     
 -0.219166989500767       0.680563581415308        1.35398452160073     
 -1.883550126192041E-002  0.283551456055469      -0.657767485547096     
  0.385840355775259      -0.635101245081127      -0.376769090636569     
  0.403772704600918      -0.406463538669114       0.189325045059655     
  0.623432479191097       -1.09775635919043       0.414950236872297     
  -1.49830379123919       0.979157920401171      -0.590379859548362     
  9.104238694148434E-002 -0.110432598477694      -9.685184260027212E-002
 -5.243107825247330E-002 -0.684468887824733      -0.245013374916939     
  -2.45862296633823      -0.376524203458968      -0.250923379712657     
 -0.228602141983107      -0.147102614701881       -1.46679593409664     
 -0.368782312801354       7.050398451321743E-002  0.621318779968518     
  1.805575332375774E-002 -0.299216613281770       0.330546662214422     
 -6.643223397510206E-002  0.169892787978210      -0.553793654679845     
  0.111080765918755       -1.76369085499621        1.13386987966495     
   1.19973543256408       0.351137997773337       0.287251380430315     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.36032878606479       -24.5242930343621        6.16727771599742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.668363354039627        8.59309852083348        3.30845789928123     
**************************************************
     Configuration num.   1232
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.555969635148843E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95099577065686       4.153679470529726E-002  0.251537445847354     
  5.337247828120240E-002   8.19457141134331      -6.333649865767818E-002
 -3.710165943676800E-002 -4.241424048080394E-002   7.89332262959266     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.94339546051102        4.84491337712837        4.47698704182292     
   4.30290632982989        4.67573487012877        4.80393136464739     
  0.306592326093333       0.588088288052017        4.42326507657856     
  0.183156611884857        4.61206767267842       0.164327959280384     
   4.15014813001575       0.344828499268514        4.42934403004080     
   3.93079715706577        4.72142177060390       0.488662190233269     
  0.164245403736506       0.432274305826947       0.591911294623150     
   4.23042631618403       0.721042825822336       0.684117661394732     
   2.26762582937243        6.69319915037545        6.46738599385400     
   6.26002446726241        6.86895101131819        6.54704731537764     
   2.13532502716800        2.60346592300545        6.57408587950625     
   6.26299544420089        2.69807879049467        6.32094886058119     
   2.32227450538832        6.66544482521833        2.40617224229069     
   6.11000391638416        6.70761310529389        2.43905944639091     
   2.20338643871859        2.67992599531439        2.61002783858041     
   6.17917172048802        2.61402676792895        2.40168156172661     
   2.54911023460813        7.13694109011167        4.52477544969948     
   2.61147479173013        4.83014794880137        6.61371529783155     
  0.387560902005869        6.52963021825252        5.92949725175966     
   5.85353914524736        6.23980427826195        4.34026524644807     
   5.94866855126997        4.62347304580203        6.82458183023621     
   4.30877315905762        6.89038835869933        6.62635519220103     
   2.37646635107251        2.03713139485983        4.89865758543187     
   1.81525554768914       0.472671281448856        6.95064686012561     
  0.273091195450515        3.18523588312955        6.09301368933227     
   6.18922538994667        3.19666977365899        4.26832139888547     
   6.13753165224595       0.850544519464665        6.04550891437385     
   4.21893809352424        2.75874684622335        6.54410478090160     
   1.87861436011835        6.39970613314690       0.383622346181977     
   2.00589080059086        4.74438497890890        2.73139384411225     
  4.977250579732725E-002   7.00383243780183        2.80520144263351     
   6.52322862187817        7.24269516669656       0.511040181397767     
   6.66380010285859        4.83572087819810        2.15576833005786     
   4.12930859530329        6.67161325171322        2.18207190847044     
   2.01465336233284        2.98552104425324       0.461722605585133     
   2.42935175925041       0.693160325545365        2.46481829967004     
  0.332556295025071        2.19708230804125        2.45692399264795     
   6.22193282474091        2.25203709297672       0.660622154448811     
   5.67952046322538       0.340049524820040        2.87423303341103     
   4.25011976090128        2.77940129627546        2.07572212139488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.287516437616     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.404846488100004       0.340720738514309       -1.01043945579643     
 -0.886052866241069      -0.777008017604148      -0.176577983839367     
  0.812799053643472      -0.177580305487847      -7.730083924339536E-002
  0.133336935177202       0.430680949379009       0.150379142391905     
 -2.420269106184300E-002   1.61957397039407        1.83611473625383     
   1.61093605312929      -0.850946903249162        1.04730159018937     
   1.58869390994179        1.27523625871477        1.04550483334076     
 -0.145452718381809       0.282537111362612      -0.412866077941297     
 -9.175433430207559E-002   1.65504546759799      -0.390587585317014     
 -0.160609846423477      -0.687307044000984       -1.79738532985615     
   1.00809257253171      -0.536893424771058      -0.765790225892942     
  -1.78710102839960       0.860192115766131        1.42004827406802     
  -2.70405904126621        1.11260564463564       0.919518277695420     
  0.942703683801101      -0.493290841594226       0.419674371012690     
  0.607932537996668      -0.352831910715631      -0.631338038085671     
  0.472243528956331        1.21843236171552        2.46741169070328     
  -1.02937489175466       -1.63889338890307       0.446347473841975     
 -0.781842151446217      -0.375818704814459       -2.92345443436063     
  -1.49414613379909      -0.197701605479989       0.207247232274610     
  0.132037800919297       0.534928836988339       0.567641552450524     
  0.645406555394992       0.380455613367430      -0.468961740506075     
  -1.17403886932998       0.402389396560685       0.491396918469627     
 -0.290046946994230       6.706976988274831E-002  -3.16539231658404     
  0.606344264666548      -0.153654368659496      -0.205347496275552     
 -0.349632219699737      -0.788685602279360       5.062948235801256E-002
 -0.584945218904118      -0.193522779241162       0.520095257866223     
   1.27475821822382       -1.34474965537542      -0.202830343078541     
 -0.112730127573235      -0.477667393225935       0.464524370653652     
 -0.221949181883400       0.653398346183227        1.13959743935962     
  0.209557215899521       -1.48367090369008       0.547524944515652     
   1.57969168357255       0.520403674977320      -0.539001543191455     
 -0.942978064041243      -0.688635791170492        1.73328688536147     
 -0.708058804582652       0.446937076081387      -0.184243474982666     
   1.44302435169027      -0.741344113485223      -0.807249578587383     
 -0.209080786758096       0.342410933042990       0.957702664633461     
  0.281168439639988      -0.413427993674460      -0.697462124805083     
  -1.66108977077755      -1.056729524041318E-002  0.459157264469500     
   1.23853318387375      -0.985472576184560       -1.92057648134740     
   1.34598239766443       0.883504034152621       -1.43428332013417     
 -0.963006186972831       0.328818552595621       0.921880310934149     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8658459041457       -10.1650168586495        46.9201527545823     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0793429102103        17.7013548531743       -20.1179882359081     
**************************************************
     Configuration num.   1233
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.625088858039862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94873935090012       3.214909722768113E-002  0.247103941570733     
  5.327920613848893E-002   8.18840770127541      -5.190185972652923E-002
 -3.715870440814075E-002 -4.247945371306546E-002   7.90545886205051     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.93752692226121        4.82701620717881        4.49304267975570     
   4.28590223310093        4.65699958683587        4.81242529550703     
  0.294571519330667       0.580831442284614        4.42914781428578     
  0.175684463706965        4.60330149011642       0.181411211658491     
   4.14423204682720       0.341998136720776        4.45379242379390     
   3.93311508582356        4.70346069781039       0.489728889133060     
  0.153219184098250       0.434612293584634       0.598730794282136     
   4.23918616274953       0.717810760523522       0.667974224397782     
   2.25028767334019        6.65451086927168        6.48431733951812     
   6.24142849769990        6.84990818081843        6.59470622330793     
   2.14226724505005        2.59648307197241        6.60286439277155     
   6.27114171130150        2.69421452054600        6.33408030696229     
   2.34028643858028        6.64293206850633        2.42720146170595     
   6.12773084256745        6.69579479952541        2.45393989271663     
   2.19646123056650        2.66280998388132        2.59823431703807     
   6.17379924502911        2.62289256684863        2.37834281628852     
   2.57665121946852        7.11255782673773        4.54664796782475     
   2.61801095122259        4.80610281965553        6.65775702740311     
  0.340506728081056        6.49653627491894        5.92758748283928     
   5.88763799592209        6.21551072034420        4.36204994013694     
   5.98324703931770        4.64825771879472        6.77944996060802     
   4.26642780478936        6.89065208823346        6.66769140893759     
   2.32824841326088        2.03611259274791        4.95267232099300     
   1.82670178533251       0.439802551369526        6.91883552958697     
  0.272987797288802        3.20790214724297        6.11279282192282     
   6.21307194107804        3.16257654229675        4.33430912456350     
   6.13478439398892       0.810209830430597        6.05585573284716     
   4.19643751326137        2.75464927421747        6.47009876990436     
   1.86613550476188        6.42285135262551       0.368305831715565     
   2.01622955560940        4.77932006743428        2.72200726226915     
  8.225532504813433E-002   7.04928771949842        2.82279682541340     
   6.49332605113751        7.30825787035618       0.535417931399454     
   6.62616595492701        4.80449528081259        2.11065439064625     
   4.11575641514829        6.69227326830715        2.17556547738291     
   2.02078121698049        3.01823879069706       0.462222901166734     
   2.41764629151945       0.699811204367014        2.40435589077219     
  0.331764283040900        2.22597055607712        2.47851395336878     
   6.23961383499716        2.28928456601794       0.617968612882385     
   5.65993163966465       0.364465989837893        2.81614095107144     
   4.23588976164187        2.80307419542279        2.09272700899355     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.134644504498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.363513432037518       0.283683021752310      -0.873772539967401     
 -0.553900449199302      -0.683354384440739      -0.192596791743827     
  0.755824648777776      -4.543949327377515E-002  0.158580704555939     
  0.367167059775376       0.430101668635507      -0.143733203520927     
  0.297534182313506        1.74703434150329        1.44081957372818     
   1.74361030144949      -0.571277036405763        1.24208626969548     
   2.22934149675634        1.43441240809850       0.882276834600959     
 -0.246123891112074       4.653516524471458E-002 -0.301104579184587     
 -0.143700720182003        2.12695696263694      -0.532031200006219     
 -0.245926490926609      -0.750861667340223       -2.02275903782677     
  0.601156218338407      -0.432784567634349      -0.669654071655332     
  -1.76076628462086       0.569138029555617        1.27801159781490     
  -2.96234004195287        1.71074069167466       0.705761757285602     
  0.484399159782640      -0.144679890039068       0.293379853601108     
  0.669437415630437      -0.132533871536246      -0.714981023003859     
  0.485036326797671        1.14589151220185        2.88166761807777     
  -1.12313770888077       -1.73825765021411       0.280223832750027     
 -0.918709807474423      -0.278905614288346       -3.22334729907436     
 -0.859948243650184      -6.818860194654162E-002  0.401686187414199     
 -0.191712472458094       0.522130741933162       0.365842907464104     
  0.258200958547591       0.195313297732091      -0.142327045202885     
 -0.759687745854731       0.315190133187385       0.443625339318599     
 -0.118461193391714      -0.301991102284605       -4.19338089693456     
  0.270718926734285       2.298927988357912E-002  0.118189345525718     
 -0.184194813117215      -0.876070788550821       0.221647208090746     
 -0.714336664112484      -0.174759070738593      -0.411208635825633     
   1.17648287211552      -0.930030643750998      -0.106561046711710     
  0.321258667955459      -0.425017266295937       0.762839600126865     
 -0.390425246535618       0.402221812425323        1.54877234006346     
  0.142149746962443       -1.94042470863553       0.598523451922185     
   1.54145121823032       0.155057345203848      -0.713654695036584     
  -1.12020220553081       -1.08835429246050        1.46774202809462     
 -0.735932368979665       0.712255366689808       0.195602467369351     
   1.52354496601670      -0.909535685525890      -0.769001097874076     
 -0.194818190603445       0.140326280961700        1.31869242142018     
  0.341461645197233      -0.507261639576584      -0.361689003031573     
  -1.54339748328665      -2.357397191421641E-003  0.337173029052713     
   1.00804596243242      -0.813009148261468       -1.63503549160589     
   1.14323809855008       0.680640200855986      -0.832530135338008     
 -0.917202793489084       0.219705896861953       0.851685646190526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.6180885550142       -10.2245435109322        47.9067851376209     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.5014419397019        16.2483782969414       -17.2439430987620     
**************************************************
     Configuration num.   1234
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.625088858039862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94740211134615       2.093085768426418E-002  0.241836973459169     
  5.315841139014714E-002   8.18001768822773      -3.765885889301240E-002
 -3.722881927885143E-002 -4.255960832159044E-002   7.92037569607101     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.93410896399735        4.80630902873242        4.50868172870544     
   4.26744395919208        4.63697516139707        4.82332882838787     
  0.284911941395852       0.574464081676294        4.43628708727111     
  0.168478437003925        4.59247569624505       0.200057248170256     
   4.14083877557069       0.340233222523396        4.48281753642328     
   3.93887896484336        4.68408842171179       0.494808043864050     
  0.146617853096189       0.440119406974448       0.605277264704633     
   4.24731083127236       0.710873329730758       0.651162065797849     
   2.23265439735763        6.62159883543997        6.50428141852567     
   6.22019066035524        6.82375083212544        6.63717802561406     
   2.15128946489065        2.58412758149643        6.63339775467292     
   6.27350984654386        2.68821254326428        6.35354479896170     
   2.34560522599963        6.62793244008267        2.45556222892548     
   6.14654058946321        6.67845586998358        2.47276171308961     
   2.19254805531230        2.64616532456359        2.58751607963127     
   6.16730471620041        2.63651799595813        2.36776633515719     
   2.58756932426639        7.05664247722720        4.57227277617198     
   2.61970768198530        4.77741343895509        6.66434689891768     
  0.274885140843044        6.46289568042756        5.93539189508127     
   5.91586825441531        6.20217027071477        4.39571665027392     
   6.01780243012576        4.66985366744219        6.74042717678819     
   4.22214527029073        6.89630831037152        6.72261395613402     
   2.28017653686517        2.03151203189859        4.94291480919701     
   1.84593699414408       0.404076991629719        6.89003932135406     
  0.266967689566376        3.22217629554115        6.13766905415530     
   6.22489774668519        3.12614527042797        4.40207782919752     
   6.14649821461376       0.753445960772321        6.06412671135434     
   4.18011907642851        2.74080464576301        6.41216883610732     
   1.84726624053627        6.44998051070561       0.383181653153823     
   2.03033094623011        4.78482783254009        2.72754594318893     
  0.136176244595301        7.09437358234578        2.83320782171087     
   6.45093571798509        7.35322760734996       0.578768927657103     
   6.57670243835436        4.77632030718222        2.06821875476766     
   4.13260667046752        6.69906821276717        2.15558850936386     
   2.02633679513843        3.05519724414079       0.487103387090201     
   2.41163114338032       0.695661529746516        2.33510719293972     
  0.302842570753390        2.24991534942911        2.50423269821202     
   6.27571775656198        2.31278867716582       0.547885099792004     
   5.65339555152765       0.397627630665598        2.74769100725766     
   4.20765501166817        2.83191039189367        2.12828032384099     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.634618006123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.400979654080543       0.201838704895829      -0.683506096437888     
 -0.364117215220230      -0.551853389776712      -0.366442019163635     
  0.660680469483916       0.112134522178444       0.339027305121905     
  0.532789752859332       0.468921989631620      -0.368019776813622     
  0.419940927677014        1.62297142529995       0.960286632423607     
   1.62166502317232      -0.220293935857080        1.29992827898053     
   2.50802509520156        1.43396953394673       0.791590979336921     
 -0.268623198788873      -0.218524403325369      -0.117806722998478     
 -0.284042194466439        2.31256504750344      -0.401667824714688     
 -0.299046551041956      -0.666823350176764       -1.87186524228230     
  0.277578547190586      -0.523920040276963       -1.25365368048781     
  -1.59472730878765       0.198558624976965        1.17389211778699     
  -2.49203769242835        2.03926577569532       0.392986060353478     
  9.169866685114061E-002  0.304680208488602       0.212376719018397     
  0.513895712218483      -2.949335541202223E-002 -0.599263384307341     
  0.485611505274210       0.732576525226603        2.42977588741542     
 -0.857636322719770       -1.48250754330853       0.143170579682221     
 -0.915418301087150      -0.101283732474435       -2.93659600803739     
 -0.140119686430050       9.140865332361016E-002  0.608914551867842     
 -0.414850167563163       0.530034062869109      -5.911085583050157E-002
 -0.160371596845048       1.214729114604661E-002  0.173382840140921     
 -0.300770844852773       0.191460391565729       0.319458602470681     
 -3.101581396862448E-002 -0.189723642519629       -3.54670635308727     
  1.668922642019880E-003  0.315565262437525       0.272440796850217     
  7.155724123697951E-002 -0.968535672063742       0.358217760012404     
 -0.775722670730780      -0.111637265963778      -0.903700553810798     
  0.945132122781423      -0.460769066245033      -4.855988102258502E-002
  0.500460742708712      -0.492932215358214       0.972551230847259     
 -0.436536161649314       1.221785395432721E-003   1.31007536895787     
  3.939546723300152E-002  -2.08369061102359       0.625194274806902     
   1.20423451252119      -0.298470499506776      -0.861803447568718     
  -1.03001577581069       -1.44750414109046       0.869909271937211     
 -0.693458757948301       0.924619848614662       0.540792278675653     
  0.877207495010682       -1.06072144438801      -0.554707263101214     
 -0.146183147399505      -0.167077750566665       0.791005124334786     
  0.325436138991556      -0.481481077458992      -7.584380441395509E-002
  -1.07944739617302      -3.148165457747112E-003  0.189120655461128     
  0.644566838013524      -0.496120310859783      -0.830817285542717     
  0.861402276249620       0.468181485952729       3.562600567487672E-003
 -0.666738651683706       0.111707448109490       0.685714993614884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9509925850187       -13.8947892345929        32.1138331745924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7087563620627        12.9938739501967       -13.7810987924573     
**************************************************
     Configuration num.   1235
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.625088858039862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20223237026023      -0.263012249154300      -0.155924950026308     
  5.229461440956380E-002   7.84170956491760      -0.322179714567043     
 -3.743349892011716E-002 -4.279359601060702E-002   7.96392098410864     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.07061728387145        4.31783151349189        4.04567196978083     
   3.80592712892262        4.17768665805070        4.11596141830003     
  0.181881645714184       0.393311882039846        4.37348987293620     
   7.96047497999563        4.00108792446297      -4.690345616884677E-002
   4.18049128223367       0.173980296049712        4.40609094616137     
   4.02061150968251        4.19876485194383       0.250555530109745     
   7.90893610157120       0.178502382713224       0.461443731719227     
   3.95080710093301       0.331644270950508       0.147559221314587     
   1.88423292524065        6.16973146662778        6.40669637750478     
   6.13188879657274        6.08963469806408        5.99040654265794     
   2.00648430400322        2.23497661364548        6.16636804470989     
   5.96418438047807        2.21211094401608        6.25078540467281     
   1.99267533861794        6.04444138595010        2.02273273045054     
   5.90129586395615        6.10870106871839        2.01252128006825     
   1.97043083476150        2.14319433570462        2.13312556685893     
   5.95064581738048        2.19376604914432        2.30967386681922     
   1.68535281761037        6.37300212466442        3.77832773704806     
   2.27895388839684        4.21711524714530        5.72130204721977     
   8.15761696157064        5.78181579949677        6.39335646065436     
   5.97923174884459        5.61258414547524        4.07841892420187     
   5.73789329147298        3.98422135240638        6.70223616838555     
   3.90459593779502        6.45196004569419        6.02655292683926     
   2.53425413022075        1.92480860165833        4.24155495156891     
   1.73185031395125       0.171944147249539        6.75111665755292     
   8.01634168913434        2.70717387178498        5.65881347425040     
   5.67252417984119        2.61883248130519        4.31896485827484     
   6.53683168429131       0.232866960095351        5.80350701454685     
   4.12242312485332        1.73937360308532        6.43486662149689     
   2.01520121332585        5.35195836569432       0.180386516900101     
   1.53285940537904        4.15694318042189        2.64780253885349     
   7.86515650655230        6.47627922126053        2.14197548908134     
   6.10712325247365        6.47009480359338      -5.985693318052122E-002
   6.26876365056693        4.10913416977173        1.56507629477593     
   3.99139354270645        5.99185712257723        2.20541077179132     
   1.82365348312299        2.47089897968526       0.158262777427659     
   1.89026363345590       0.224673017427875        1.93650711876803     
   8.01755984342156        1.75362039276001        2.45107140935510     
   6.36367746611930        1.86843422911646       0.206226459266896     
   5.56147352541625       0.292665979945995        2.57344114602322     
   3.94732754841303        2.54133672963426        1.93330876773657     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.776716596083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.213215454036742      -0.860483983129280      -0.452658869808839     
  0.589575346558354      -3.312208475562469E-002 -0.424815488478398     
 -0.577072235198170       0.701769391470763      -0.382946369170671     
  0.740707076649234      -0.525060173280431       0.494359873816737     
 -0.388601764990140       0.169268494189956      -6.682913692069249E-002
  5.028498153886360E-002 -0.625225106459861      -0.220474834454309     
  0.750588058364181      -0.706604134490062      -0.303771659057397     
  6.906748378148657E-002 -0.440430463334958        1.71483374479458     
  0.943513720534879       -1.02415177617154       -2.05203307476243     
 -0.757707524473652      -3.004937086259844E-002  0.431363909745603     
 -0.327884045069413       0.424914867303234       0.356587330579378     
   2.04288279200817       -1.18508274628613       -1.99843372527816     
  -1.28329487045264       0.117460659867548      -0.381521576379141     
   1.76046455257081       0.418822017794837       0.612364770232179     
  -1.04054937678365        1.07515002125446        1.12760883429505     
  0.386850244889997       0.204502073294889      -0.588484864165376     
  0.745343365312603       0.798039522205242        2.30255066272919     
 -0.496039035097826      -9.035878700957455E-002  0.920421207291637     
 -0.325371740390736      -0.250368483988501       -1.19978571642227     
  4.674886750477215E-002  0.378361982534289       0.990195597951033     
 -3.691503157305860E-002   1.29399907294772      -0.748425264562949     
  0.376373965310748      -0.110004817293249       6.529011254281783E-002
 -0.977344859679397      -0.666785524927501       0.490555089970004     
 -0.447857293795885        1.68525756928070      -0.452051664501393     
 -0.206943397942541       -1.08790115052029        1.42583325324600     
 -0.404326915067582      -0.441657438311530      -4.073259993504421E-002
 -0.821947134870247       0.306703930657403       0.188187810435405     
 -0.156893379345604       0.544540956394316       1.916951603200101E-002
  2.885007887596372E-002   1.01994221122711        1.71971649056641     
   1.03664817595609      -0.486743540664459       -1.17250103845493     
 -0.760202764157838      -0.668567494020951      -0.893229993438518     
 -0.904052676286427       0.431913012568787      -0.207200811219893     
 -0.417086222630014      -0.428576688899222        1.46703551634208     
  0.161161104682079      -0.711576639056541      -0.462575456426705     
 -0.320966890683948       0.463523340801826      -0.509821930372603     
  0.800071017910794      -0.201969258363910      -0.503318253834193     
 -0.690434428764325       3.732247874307459E-002  9.955296705776040E-002
 -0.475815024518370      -0.187757385005310      -0.852481322659511     
  7.708592392605565E-002  0.748255032379094      -0.414357682968584     
   1.46301158495712      -1.181306278420971E-002 -9.872495095760904E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8510694162302        13.2439768509122        14.2109577462397     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6787589368899        16.2659024409784        10.0905756818606     
**************************************************
     Configuration num.   1236
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.625088858039862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27221500886845      -9.710516759478621E-004 -1.587600603101395E-002
  5.049920528843743E-002   7.76376020905663      -4.557449886788234E-002
 -3.771511138920078E-002 -4.311553252683569E-002   8.02383361628475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.96479825953202        4.14795691557243        4.42081305569267     
   3.90781462320770        4.20839611039636        4.16304330870853     
   8.17253290765415       0.492432124325828        4.60435217615745     
   7.99671149254519        4.18563014661552       0.322811213522658     
   3.75651457742674       0.431286706887008        4.25082847824578     
   4.03580816722744        4.19117544963402       0.363012550372253     
   8.04854634802013       0.174249187938888       0.436410890819315     
   3.96040421527577       0.242004671711878       0.399499602703035     
   1.82186650762807        6.17707360883143        6.27369766845609     
   5.77481400327546        6.08674389878668        6.27915973687783     
   1.83687484014153        2.28156783585051        6.46367522771027     
   5.78945254947383        2.11515226876498        6.32443576083449     
   1.88271028156230        6.22127915186619        2.48880838095220     
   5.94388027971456        6.11525782147905        2.47140375506044     
   1.74079689921436        2.45241955877979        2.39943079917956     
   6.09821046217256        2.18666523771164        2.40812374274814     
   1.98018976951513        6.91883485063249        4.43869670759686     
   2.37998263644088        4.30648226944969        5.98328893781338     
   8.03070672961483        5.61218841371946        6.31990138232051     
   5.64324073061329        5.68854643418310        4.33568434808166     
   5.66017862056858        4.07774986005705        6.87908056035900     
   3.68974282100747        6.57643676963328        6.49208833738883     
   1.93175644036746        1.93251651683333        4.64132642927898     
   1.33972605046279       0.228908195936836        6.93715840984513     
   7.59475580452737        2.37469161263831        5.97077608818604     
   5.81048287429996        2.69577738393948        4.30329523774707     
   6.15638766609450       0.408071549426381        5.99210772520793     
   3.94475028521295        1.81446822140927        6.65419968721659     
   1.66654426253685        5.83460892270786       0.493748022918339     
   1.56488107981964        4.27992662627297        3.17792541691942     
   8.17108843952227        6.61543099746792        2.58181370211178     
   5.86594321271285        6.29558127273060       0.478009610573668     
   6.31703401402727        4.20734283384567        2.12950880924014     
   3.68963371918390        5.96932837582742        2.29963939681999     
   1.72239011624745        2.75951073474247       0.405262187420742     
   2.29063361858357       0.388096794605855        2.22231571982808     
   8.19347743454711        1.97013182809481        2.57814814846765     
   6.26132721135391        1.85159859086463       0.338232505497174     
   5.62990666079788       0.333916562163298        2.73967837150494     
   3.72830185293526        2.72451920795259        2.19148926588276     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.316840716056     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.27959962606601       0.306655474966349       0.169872508822901     
 -0.578095862061804      -0.472369781921433       0.455385640352143     
 -0.482059175423619      -0.796337918458996       -1.01111890137956     
 -0.376707094014487       0.317571548879155      -0.543546910598229     
   1.11679738456369       6.412548971771845E-002  0.794625917615969     
  -1.16639896827021       0.436774085003595      -0.258328801343012     
 -0.606070951793474      -0.103590108788506        1.30599661778316     
 -0.104521842154373       0.233623904807701       0.521831983012322     
  0.179210647179933       -1.18589707961745        1.64857756024979     
  0.557343477182132       0.358872893761378       0.882710235617002     
  0.715369695952087       0.554849993064760        1.16990716817205     
  0.522107870480356        2.37217918894638       0.895144930495057     
  -2.00411460400404       0.600130814453203      -0.622666264278592     
  0.375438620589984       0.606956205314774      -0.784713741299023     
   1.50071373085913       -1.13966855388996      -8.906563443806051E-002
 -0.437973340782242       0.659213918270042      -0.561873096713295     
 -0.746889312529576       -1.49239825831706       -1.05279688931070     
 -0.789230439009611      -0.950952002861932       0.740177741784429     
  0.592599812752250       0.681382102116138      -5.810369774778656E-002
  0.811297366165826       0.648093604070518      -0.878685656529802     
  0.137608468978921      -0.413602804685752      -0.587678560336779     
  0.715126745015868      -0.249946382687141      -9.191511577254374E-002
 -0.263002127268943       0.171194232714455      -0.492143234654752     
  4.334462054444500E-002   1.42577218264469      -0.755177379051067     
   3.01469332878129        1.14368356953579       0.902425024913855     
 -0.854694586908342      -0.613091173401760      -9.107100065376138E-003
 -6.170479125887796E-002  -3.06256268671174      -0.310551319421696     
 -0.681516787411578       0.356224068573904      -6.742779069361141E-002
 -0.423272839687740      -0.223818108812330       0.882968789302232     
  0.262687856797478       0.592933830874502       -1.21342136884842     
  0.142651423658185      -0.474719446117671      -0.229583923128383     
  0.482085860828419       0.645671096333850       0.437496825743327     
  0.180447360968537       0.225082446008049      -0.307189906031410     
   1.42761178973793      -0.800007328874138       0.233824433846091     
 -0.838817856623837       5.096092871532340E-002  -1.55281723514916     
 -0.417063996255933       0.508040967834227      -0.741692070106004     
 -8.254473805450217E-002  0.270139139391149       8.231368683620477E-003
 -0.203714461652617       5.730349178066280E-002  0.819266888613019     
 -0.204870910925803       -1.01989101143052      -0.238629899137612     
 -0.152206480344949      -0.271441502473538       0.583963850143049     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9717204771841        21.9216072676133       -11.7201180919505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.79560935504227        2.00217118607025      -0.879952320838619     
**************************************************
     Configuration num.   1237
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.625088858039862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22445877160503       7.672695751239049E-002  0.141068739502824     
  4.967899123644316E-002   7.77268567771738       0.142617509046993     
 -3.787705844534305E-002 -4.330066875763187E-002   8.05828761059173     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74916909429392        4.10127953938200        4.65910034319481     
   3.80227984798060        4.25415934804222        4.36665888064543     
   7.97001342327261       0.505887820691223        4.73600613931686     
   7.95614739067474        4.27538884921298       0.535919281918366     
   3.60984114020916       0.466312778469896        4.35439821461739     
   3.81120439898594        4.28369784924439       0.471831544031505     
   8.07403933665414       0.146500617651667       0.631532810544301     
   3.96862057524862       0.233208159829539       0.614545041700951     
   1.85800340648619        6.21224537007971        6.69742581809953     
   5.77295207025703        6.08521866693331        6.49048620529568     
   1.82436599745522        2.39303429928400        6.52355795313282     
   5.67839056547858        2.22262161488669        6.79433799996203     
   1.80353510218630        6.29199590196962        2.54553381104209     
   5.96362546671013        6.13201602477161        2.38474959454152     
   1.85810348015289        2.39242653496174        2.50060991703040     
   6.01228629694753        2.18122383438119        2.57609193886483     
   1.82114264780636        6.60395978759913        4.30016750785569     
   2.23869941864853        4.15415316139186        6.42775323137942     
   8.16473031914771        6.03395527686277        6.67310655043159     
   6.00682716306661        5.71642250850529        4.46224791505266     
   5.51481787879761        4.27743531544344        6.69631083845686     
   3.73677313966285        6.50879889063308        6.75908225686483     
   2.06824827896026        2.26566196929402        4.55001690323852     
   1.36003270316017       0.444776089733895        6.65057266669505     
   8.15412944707701        2.80558055207116        6.60658674214413     
   5.49128810616752        2.54606290646192        4.52007529362249     
   6.03770224205725       8.301612028841884E-002   6.10761708267147     
   3.68151632762850        2.09877898631808        7.02176334373825     
   1.49799782796624        5.74121873642419       0.485104039273590     
   1.42035226384596        4.42030126191113        2.83245305034412     
   7.99738491591671        6.77906112018074        2.67782907786872     
   6.27168310153931        6.44503528179629       0.475010076310048     
   6.24374110375803        4.07733590129334        2.07160766924640     
   3.83651546500968        5.81712143692214        2.25524449945617     
   1.36223566970215        2.63844032740056       0.302749530240195     
   2.15762045007740       0.384940105031597        2.04766537575789     
   8.13742173902759        2.15658059940491        2.92015647277754     
   6.02580325454241        1.68003871311385       0.721127657022839     
   5.40927036227381       0.343959073301666        2.70274035610713     
   3.66813317917399        2.75185428309583        2.48579900764250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.622811188783     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.303224904008843        1.21450470244520      -0.401433874866735     
  7.651052875760694E-002  4.842095225901080E-002  0.448043183122917     
 -8.858237623318886E-002  -1.59595535211133       0.234400611529044     
 -5.624990632087578E-002  0.123393080852538      -0.645802863431975     
   1.41522930110923      -7.756666490881953E-002  0.737783844640267     
 -0.559481442219960      -0.706116665580068      -0.624496526655562     
 -0.309402784818986        1.80550148623703       -1.39009755347347     
  0.955070043830462       0.849111441070094       -1.00130767562755     
  -1.53079986201245      -0.422665294644703       -1.42770271591445     
   1.10191383056590       0.523981521629501       7.425398316383640E-002
 -0.743976600002714       -1.17730686902834        1.49778351282326     
  0.793286394902106      -0.502153091319739       -1.02995081139119     
 -0.965504420662492       -1.92949477504551       -1.79665758804072     
  0.572752206558188      -6.730198386106802E-002   1.78805791530115     
  -2.11412149893648       0.540057957346366      -0.656108892577517     
  -1.02583571861935       0.219854104252464      -0.367552763511535     
  0.835508768218992       0.734924125672742        2.43903725378002     
  0.800844933448334        1.78050722159416      -0.784118516295664     
 -9.135654271781496E-002 -0.299314804683695      -0.930510094938250     
 -0.721150977978693      -0.259831608413999       5.432620475618723E-002
 -8.847134948800207E-002 -0.927867678863347       0.842651454471828     
  0.162935869264558       1.619467349289837E-002  0.181275819173567     
  0.137933488843777      -0.782900657111820       0.877786173019007     
  0.368311569503546      -2.781721014334313E-002 -0.647420160896859     
  -1.58548013270402      -0.435953667431395       -2.07389092807371     
  0.934912688833236      -0.239445114722960      -0.256793897562927     
  0.190834541030686        2.58431642833357      -0.552715299883796     
 -0.182041546304490      -0.795948931852708       3.351782027337798E-002
   1.39062580925980        1.18336146781973        1.99437020735770     
 -1.845801999076828E-002 -0.693808699730057       0.371842289932332     
 -0.334289027510450      -0.537740952374099       0.784768552359625     
  -1.16668602842115      -0.304009491752574       0.187746032584519     
 -0.550900247009315      -0.148682787146924       0.622353282112643     
  0.434893586118624       0.492399300290488       0.322438281402369     
   1.74180547235284      -0.718713176555413        1.37226038547449     
  0.136145720369401       0.357199050005724       0.214837500142848     
  0.143393323462071      -0.397750379402685       0.559253223734885     
  0.276972384724862       0.565927591214671       -1.11894327037923     
 -0.888682451217871       0.180504986966983       0.997240745381848     
  0.283049949208292      -0.176302042387391      -0.916640280125068     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7441082830450        44.2130224360962       -16.9552833661719     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.1934830398221       -17.9597022262802       -9.39866250871267     
**************************************************
     Configuration num.   1238
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.677153989689140E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21906307044281       7.454460940460815E-002  0.154575357665867     
  4.961214089519743E-002   7.77435983530955       0.159270098598422     
 -3.788007255064581E-002 -4.330411445221722E-002   8.05892885699283     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72467683352316        4.09516684964974        4.67332347269261     
   3.78638699400408        4.25299062107258        4.38595380973800     
   7.94660459831586       0.487983419780043        4.74559848338393     
   7.95532520767274        4.27388207271615       0.540678526167130     
   3.60687512261471       0.460834563915299        4.36204823190330     
   3.77879787888468        4.28428477580990       0.471930248665396     
   8.07459034069195       0.143654788332923       0.643671492029602     
   3.97596981679188       0.235906695840137       0.632295822355041     
   1.85037531447715        6.20181958399107        6.72493800832929     
   5.78581919213882        6.08293377902561        6.50185365957020     
   1.81058546235153        2.41390448585272        6.55859767006691     
   5.68220388966877        2.21566892161428        6.81881788974628     
   1.78158473831302        6.28751061912814        2.54460709023312     
   5.96946864416026        6.12426789004594        2.39528317459774     
   1.84048899791665        2.38232973248762        2.47994819444528     
   5.96863044953845        2.15967733426314        2.58317132202163     
   1.88620087544586        6.54360206253811        4.28501917521282     
   2.23676535146782        4.14948149350757        6.43207022898616     
   8.10875854285566        6.06429524211693        6.68293962211332     
   6.03956214415979        5.68370498821178        4.49487070967954     
   5.50110683801283        4.28699633694455        6.69583634201688     
   3.73456843942681        6.50897289537500        6.77835999152587     
   2.08769202648958        2.28627172719854        4.61165655052224     
   1.37055122624239       0.422676257710087        6.59789827993577     
   8.19400576225866        2.80144038985217        6.63958606643247     
   5.49025574745901        2.51213512245825        4.50707843240297     
   6.03173785539174       0.133500764127711        6.12523579559721     
   3.65526070481137        2.10660141529084        7.02856566233946     
   1.51620766864337        5.79969016221520       0.460524670192318     
   1.38049671021868        4.39783160773381        2.84068654088333     
   7.91888697631437        6.75357203727765        2.68480058339531     
   6.34094029385884        6.45180937529081       0.482780734791847     
   6.20519793431831        4.09543343539322        2.11079167268528     
   3.81230821207023        5.80408985181365        2.30039304571911     
   1.35806730747539        2.60671592165920       0.357645847335205     
   2.12747146875491       0.372378153951977        2.05484236752821     
   8.13584292352661        2.19391102248536        2.96516070523723     
   6.05045426258680        1.68083908904808       0.735722901185738     
   5.39571584904948       0.322805873876698        2.70076085519311     
   3.69109753170467        2.73886181651828        2.47926172740040     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.625001749264     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.507373946542533       0.951589165927227      -0.553621248565299     
  5.492503715851289E-002 -8.252476506481432E-002  0.245741865506014     
  2.883817803913170E-002  -1.45368043305526       0.347827268299573     
 -0.289630399521924       0.173842346313373      -0.201940651136397     
   1.14886281852789       4.472715858760195E-002  0.913360814207992     
 -0.313371724429481      -0.680406563860595      -0.388007353445995     
 -0.131013096128187        2.06939540000649       -1.64725692770560     
  0.765953609655684       0.800877410010277       -1.06841617722641     
  -1.45371975037020       2.812896763365467E-002  -2.29615137764657     
   1.17168297133926        1.21330661406411       0.106212374853618     
 -0.257093186300220       -2.08523832930188       0.953328664111247     
  0.523559335278384      -0.425772712852800       -1.10702082538224     
 -0.828079587152335       -2.18104005191007       -1.78329407926116     
  0.420295975477048      -9.054664709558433E-002   1.73564348205236     
  -1.63241961382130       0.710451122849058      -0.151891508885057     
 -0.674517481381059       0.726729044700278      -0.273841044624804     
  0.572539149235221       0.827194091738108        2.78248861031722     
  0.716577421221544        2.20821847778097      -0.438752759530509     
  0.423832782191951      -0.504662024297927      -0.915859781215192     
 -0.971506564629512       0.143390503794874       1.121182816316734E-002
 -6.114878026375631E-002  -1.21422189677133       0.931372719162801     
  0.244056569515054      -4.322582233718338E-002  0.264575231154099     
  0.195687620649117      -0.807514326184771       0.253110547794272     
  0.213665768970964       0.239317371095230      -0.456834616027209     
  -2.22806142387854      -0.222926231541974       -1.97003647780451     
  0.872787084201492      -0.128642564251405      -2.910154858933707E-002
  3.524143181093181E-002   1.74581605803966      -0.537918296778094     
  0.251760851384971      -0.807654973624943       0.318600750050964     
  0.982332290645025       0.522706801259295        2.78403972280891     
  0.125418189190955      -0.445488727592243       3.428324623569557E-002
  0.190073429284451      -0.516001134986436       0.972650767516548     
  -1.66786381169844      -0.497555976404684       0.308712000889076     
 -0.249290682955267      -0.486911232846653       0.224974710497089     
  0.713425132136569       0.505189554965269      -4.035920433306110E-002
   1.63878521757140      -0.440908801587172        1.07822076033973     
  0.205234290101987       0.523614524315479       0.170290667939607     
 -5.766372916267453E-002 -0.723346652511319       0.500734673910476     
  0.182210582762470       0.534616491613693       -1.13322036051015     
 -0.977785902130739       0.142398667919208       0.948949942314992     
 -0.340163979153017      -0.261726115029103      -0.891091986438875     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1161816325682        42.3008215741833       -13.2578741561199     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.5802428670450       -18.7788737490366       -9.01631276195739     
**************************************************
     Configuration num.   1239
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.677153989689140E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99326854445270      -0.111512287245470       0.452489438943148     
  5.188010004680751E-002   8.09174933709283       0.113788354074804     
 -3.830517539949332E-002 -4.379008771407781E-002   8.14936885313575     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.39039337072131        4.08067292285064        4.47836516065106     
   3.33694778292064        4.21786107129440        4.24225231758560     
   7.66939687798335        7.93845504730753        4.93399358519469     
   7.22029053649554        4.17174898165809        8.58761599445564     
   3.70511467478493       1.374368578426226E-002   5.25608108211354     
   3.22048308184407        4.09295773950470       0.448783818588707     
   7.69134704347502       0.498912041176014       0.780043360655420     
   3.90622742335916       0.310648528362045       0.727149790908129     
   1.44655006908574        6.20201570562060        6.64964833485873     
   5.50174477062457        6.07771285453180        6.86653023320187     
   1.51670430175336        2.08956090993182        6.44857714788724     
   5.56054090170412        2.25179654593264        6.69255833024772     
   1.61731841291889        6.39046187463223        2.39983397080593     
   5.52676565375822        6.26413783715225        2.69531880970787     
   1.41494291809337        2.23365066001966        2.21659162264746     
   5.52151081535040        2.07842070792165        2.64193316595146     
   1.92602246461865        6.44640315419260        4.43485642774976     
   2.04107861960897        4.48075654649895        6.31356824368199     
   7.41072721006920        5.64510706484671        6.51209820650058     
   5.38152656185872        6.01883745150346        4.58778335909641     
   5.24649461192646        4.07754822583572        7.07362699079850     
   3.59039502725478        6.63493743127221        7.04450401204803     
   1.89916695347303        1.60977983921364        4.71865587452500     
  0.985686733866732       0.131849593729621        6.45981220962976     
   7.50207643554751        2.53052008519640        6.76173174390894     
   5.38510544654930        2.40265778839061        4.80842158029592     
   5.96149550287683      -9.578546947046543E-002   6.25582707982780     
   3.53319579723892        1.70147399748515        7.26120720991298     
   1.36488813955946        5.69117196131721       0.579272856843331     
   1.51541258597420        4.02836475048127        2.73228262219475     
   7.55213688659264        6.26908596862385        3.06922937162274     
   5.90194464310025        6.53389992517383       0.803143164242746     
   5.92236756052756        4.10085296441213        2.73926755871646     
   3.62706453489434        5.91040014122011        2.22960605499000     
   1.17515667825529        2.83382078648818       0.232760436829211     
   1.74384439174676       0.322175135965614        1.68784402291515     
   7.51053346508832        1.88867024312486        2.95229561617521     
   5.73447684161685        2.01461045008903       0.673031628521705     
   5.36647635688640       0.225453228798027        3.05832733173317     
   3.54047040904449        2.17683906855857        2.25059615749209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.615111891391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.384293826227815       0.496602422343658       0.937084888012844     
  0.754426409751234       0.410251275505778       0.580554919954819     
  0.349847790364486       1.899157695631169E-002 -0.618410820166790     
  0.627146466206359       0.532095997948112       0.789527597796516     
 -0.119911296026007       0.753709745293195       -2.73473386457809     
  0.147359977425469       0.899188684175861      -0.459878954752332     
 -0.594503510326265       -1.48098617370017      -0.435124237482127     
 -8.565871112926496E-002  -2.00411574572246        1.15025356340647     
  0.236049451508570       0.625540283149344      -0.512192697897012     
  0.703617330661280       0.179139677970728      -0.648823443638949     
 -0.309659113836657        1.32522055296692       0.832758699602904     
 -0.204463782999925       -1.37563878095712       0.259217465303447     
 -7.191570622442287E-002  -1.00529057012220       0.116489632253313     
  0.840744587029732      -0.275162849375726       0.251403734484764     
   2.05181185286719       -1.27668978535651        1.06071665565320     
  1.493567605510382E-002  0.809203101143418        2.15646578512767     
 -0.210171706991484       0.340413631410360      -0.431569414257735     
  0.384161959483212       -1.78918415940416      -0.272411354967545     
  0.478798469223239       1.588392737727767E-002  0.360204364092587     
  -1.10108413089627      -0.574423887577934       1.828788466336420E-002
 -0.779986025795253        1.90894999791356       0.656121825900896     
  0.149182830818685      -0.340663882201485       0.612307189440983     
  0.173427961347087        1.14332932976167      -0.933368759155600     
 -0.143454274969798       -1.51060277719385        1.63038509241291     
  0.628991743365046      -0.393424797223923      -0.688851033829215     
 -0.548631996958741       0.286110157537477       0.102661223093691     
  -1.22881711579071       0.724520901621241        1.47438153767867     
 -0.529890930891012       0.892807371924859       -2.13727554992231     
 -0.323402384065117       0.690913369098319      -0.972881590995660     
 -0.294586454109345       0.167183496696631       0.610140479826945     
   1.32801490634026       0.569664443670532       0.427091442132350     
  0.381735495873257       0.393779181191193       0.197998978507358     
 -0.862331584712798      -0.905631337172696       -1.41593999638934     
 -0.826150128291973      -0.200422404589116       0.116660315220395     
 -1.208058127997134E-002  -1.33125421708938      -0.579735064737161     
  -1.45801737552392       0.327026020698096       1.130049935874444E-002
  0.211227951715293      -0.435206277475385       0.147346599570410     
   1.07572120200299      -0.361009699266805       -1.12678074643144     
 -0.218113045410763       0.238280561458594      -0.666295114560453     
 -0.243101828886744        1.51530024628529       0.119477916374913     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1824913710589       -18.3643881061213       -13.5270404933758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4178483921607       -11.2144551586586       -9.32114824355876     
**************************************************
     Configuration num.   1240
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.677153989689140E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99048716468310      -0.110466998589059       0.460040846008574     
  5.188479643778674E-002   8.08426807535963       0.102395733717631     
 -3.828480365662680E-002 -4.376679894441939E-002   8.14503479526984     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38942137289371        4.07959149909622        4.48925989656192     
   3.33359326487873        4.21166323637749        4.23271837153396     
   7.67702625569716        7.93386321821051        4.92591298821410     
   7.21090384409288        4.15193310737358        8.57759408495513     
   3.68345916672948      -2.667503093096006E-004   5.25164428365724     
   3.21136605179376        4.09521125862794       0.438209910801021     
   7.66075871471812       0.497709339375585       0.787157827683107     
   3.89524920304654       0.304415895307602       0.721562019368902     
   1.46314368261169        6.19755997724404        6.64192930256715     
   5.50964365324868        6.07108770375195        6.83457768934327     
   1.54250955839712        2.11593655978004        6.46826088736837     
   5.57220879696808        2.22305673226481        6.67513361232530     
   1.59878158040865        6.40017678001279        2.39193860484371     
   5.54793524459470        6.23299510249926        2.69443328743142     
   1.38642617109539        2.22653662744275        2.22438511023967     
   5.51547338874880        2.08017075568571        2.66383948170483     
   1.90740080608220        6.48561805100592        4.41943859446070     
   2.09293039620094        4.43449502669477        6.22865514861216     
   7.41017813165417        5.62769895843684        6.46114102724978     
   5.35057634639581        6.03748623027427        4.54480696715623     
   5.18886657595129        4.08521550534420        7.10676791223137     
   3.57860942996634        6.64389762326540        6.99101795534764     
   1.85241382345723        1.59678755469993        4.73438412521009     
  0.963553831662099       0.128357307125790        6.43841104168534     
   7.48336240480986        2.53620166391095        6.73560890666310     
   5.33900628113500        2.41720345427707        4.81734087437726     
   6.02033105447896        7.96293870590210        6.40461556258254     
   3.53070411884443        1.72326511705664        7.29746929799196     
   1.32295027676792        5.71547177957268       0.556165292193930     
   1.50670293267789        4.07728565709676        2.67276486855827     
   7.57094444607329        6.25299758827948        3.04926450123480     
   5.87512027293680        6.45253154633086       0.796166988035149     
   5.94291393681832        4.07747391492763        2.65875307679224     
   3.65974261743140        5.85854288557124        2.20680381126378     
   1.18290721277847        2.79615054908546       0.239312108616539     
   1.73766436738680       0.289777101605310        1.68706506188809     
   7.48847860652724        1.89514768747633        2.96458348548000     
   5.72182679613424        2.04335376925561       0.685535652527466     
   5.35448564599742       0.191305474442379        3.01442498065561     
   3.49941829541563        2.22490536424700        2.22470533056853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.807566416363     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.292000958796956       0.503394789744035       0.570001952218658     
  0.724023311699056       0.394517122268961       0.196549872117243     
  0.370711091655344      -1.510069426034294E-002 -0.446353229576162     
  0.395887263317013       0.744882519945403       0.883637013693396     
 -9.838671096058704E-002   1.02959842931788       -2.96760047601885     
  0.368079515736409       0.828319870553840      -0.157228676415447     
 -0.436698776137486       -1.58053141643010      -0.502636106855133     
 -2.028417896080335E-004  -1.97016038631531        1.42348271310308     
  6.820948839470649E-002  0.218467824645564      -0.694292437576991     
  0.525273003936160      -0.127380199629692      -0.357706326411635     
 -0.588583685599817       0.950374913573477       0.569494971044819     
 -0.665691193198241      -0.692045032527957       0.853582064286799     
  0.224991753572177       -1.39471904521748      -3.309683903546375E-002
  0.518177358703499      -0.263153951203600      -0.410070561710914     
   2.45119127744631      -0.794942998165391        1.00124905339716     
 -0.232175617865722       0.723933678415122        1.61283340632391     
 -0.165477322076153       0.282837947019152      -0.413404846765024     
 -0.132417584407201       -1.22240523848225       0.227822913371333     
  0.451575192985742      -2.611272331413165E-002  0.367977066674636     
 -0.934410751420482      -0.802892829476166       0.542331831491995     
 -0.300005249273061        1.63197315238578       0.246654889348737     
  0.147742598338159      -0.502642491163973       0.929364940738657     
  0.364490305431120        1.21835446656061       -1.05335717621242     
 -2.431892276390068E-002  -1.35958681824320        1.91869068920303     
  0.785860561593836      -0.391875208518284      -0.620637070701393     
 -0.410524685580046       0.183466973921130      -0.287491646954406     
  -1.17455608484820       0.861441537165800        1.19566435253833     
 -0.506584856103728       0.751826398876458       -2.46889478734347     
 -0.117900884241325       0.588170586210373       -1.22719281754107     
 -0.484128015871568      -0.341883506613188       0.876094035582528     
  0.931910637647001       0.655949331174432       0.629016049458913     
  0.590662994399549       0.655914825827209       7.254205566969125E-002
 -0.677198634164284      -0.742831168235145      -0.670510766277436     
  -1.13984051317899       4.031877402337752E-002  0.265405377723347     
 -0.270631144209283       -1.15662381556817      -0.872134595918698     
  -1.46957671023135       0.631502509855119       6.339329950144512E-002
  0.298469652834623      -0.583085784314189       0.246814356108059     
   1.17800720898546      -0.704092282867652       -1.15393205061077     
 -0.184097682309481       0.670672175515882      -0.610932336294495     
 -5.893023333019756E-002   1.13209424097647       0.268692477804011     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.3435924216199       -26.1045831550345       -9.98629046393592     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.55822218562850       -13.8518156389033       -11.6800239584936     
**************************************************
     Configuration num.   1241
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.677153989689140E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98544785040908      -0.111080794032144       0.467761875190736     
  5.188957782438647E-002   8.07661413740921       9.074517443730981E-002
 -3.827097318568543E-002 -4.375098809040977E-002   8.14209238323300     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.38529021530577        4.07643829851629        4.50199186796329     
   3.32946932098282        4.20445772134318        4.22445056386412     
   7.68519203591725        7.92810320580162        4.91878957877734     
   7.19991782368329        4.13250586636619        8.56989009307013     
   3.65912002199921      -1.392506566188239E-002   5.24248820938115     
   3.20333775935401        4.09862925240112       0.428331526058296     
   7.62621752689281       0.491050769900651       0.793411418209996     
   3.88332394677901       0.294561895990098       0.719725850115863     
   1.47851434676830        6.19195845735613        6.63460933131590     
   5.52157199831448        6.06204739382339        6.80321736689580     
   1.56815103461684        2.14669916858719        6.48928905652853     
   5.57977280934546        2.18853276159677        6.66159194201056     
   1.57800940299272        6.40341950927912        2.38497943356880     
   5.57060019588729        6.19917588876385        2.69424073357831     
   1.36965400870236        2.21652840148883        2.23518812419818     
   5.50565076451938        2.08470128803195        2.69252871601792     
   1.88284236115101        6.52506407666463        4.39858823490582     
   2.14089108223526        4.37277579909545        6.14838368121418     
   7.41088971406156        5.61273231832396        6.41983954194882     
   5.30466964147085        6.03410198715469        4.51057080382992     
   5.12915579693267        4.11718232561217        7.14068395527268     
   3.56957671330091        6.63972665998510        6.95210353648307     
   1.80922867797699        1.60025517684174        4.74352311806681     
  0.938623306014485       0.111506613986919        6.44298985463377     
   7.47072351278717        2.53801551384594        6.70751348250618     
   5.28062122561922        2.43424815212750        4.82213186261715     
   6.00537637374068        7.93851799212222        6.45758174130773     
   3.52532626453907        1.75886470647053        7.30329511970255     
   1.27841053122341        5.74771766874472       0.517952054190001     
   1.49123611954050        4.12283594145126        2.62665837479359     
   7.59385555107258        6.24856777415287        3.03482580231698     
   5.85575369566039        6.37942823442926       0.788369172516287     
   5.95245344289908        4.04866098600102        2.56276081896752     
   3.67578761625471        5.80690347567481        2.18572258364157     
   1.19284723290140        2.74636160244900       0.235354796745574     
   1.70683212737981       0.264003283897402        1.68266155791536     
   7.47605361415100        1.89229985665814        2.98048692799460     
   5.72401983680696        2.05839342848449       0.691129564338777     
   5.33652355328764       0.157567024104825        2.96341543199169     
   3.45624898217610        2.29422798567161        2.20059025662155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.073044496537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.173019941815719       0.431274598096815       0.254588957052793     
  0.805328231335991       0.313157463236671      -0.267543240864544     
  0.347319884050424       2.728667489884577E-002 -0.107454079163094     
  0.226960272230143       0.871946799545899       0.858222806888587     
 -0.103032325919939        1.22966714502619       -3.01450280658813     
  0.516641133201521       0.829792344168916       6.785250007164717E-002
 -0.278714213197647       -1.68581748714505      -0.533860482419619     
 -4.179339367296105E-002  -1.68299774077299        1.37483652863628     
 -0.118889683809954      -6.667450373160491E-002 -0.784028735715957     
  0.182368101291153      -0.352546551072853       6.690104511982280E-003
 -0.793520113574823       0.519807384540454       0.157044091225292     
  -1.05019400907250      -7.892426809141856E-002   1.31272792987817     
  0.534555641569411       -1.73332962081634      -0.259565670629777     
  0.119297859248612      -0.230947998847124       -1.10771619698068     
   2.62530138922974      -0.331484059912778       0.881236056886543     
 -0.318072042061411       0.602155857294858       0.919688381117672     
 -0.127716620830713       0.229745665005354      -0.342177977140474     
 -0.760993306317456      -0.644351949304953       0.831587105959673     
  0.427501771010824      -5.935705151434858E-002  0.281917595662948     
 -0.696774553118640      -0.907573726405885       0.974213215957736     
  0.279340533130207        1.15970587708833      -0.162355399242381     
  0.129615272757321      -0.517888161617617        1.10848383442298     
  0.488637465684532        1.11417550351800       -1.02235355330641     
  0.163762150145466       -1.11892395129612        1.87603277622886     
  0.766761477421160      -0.349755516008573      -0.604707010139551     
 -0.209180484584645       7.779467796563803E-002 -0.611791209406187     
 -0.908183191122665       0.984975633486306       0.711950678916277     
 -0.346684400192246       0.314789446684038       -2.36447607199445     
  7.368220713479492E-002  0.435045768853003       -1.24335395825838     
 -0.687581497192616      -0.695964674780686        1.04595310177769     
  0.367219944667344       0.659075519866531       0.831162511452369     
  0.724091121151273       0.894622394063418       7.307741792978145E-002
 -0.505292398399204      -0.519112860996519       0.172329747111667     
  -1.22664671695984       0.360654947999217       0.384073662801427     
 -0.498942234153895      -0.863209265451293      -0.960015351355299     
  -1.13208685011203       0.854734763594621       0.133543239981321     
  0.255638909840878      -0.658724707153069       0.380945847620255     
   1.04768095106510      -0.993313667313019       -1.08042131357658     
 -0.190186674785525        1.03265495097230      -0.500346283133499     
  0.112974220688985       0.555581660525826       0.348716274923999     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0437517482910       -32.0544802425128       -9.30693842927382     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.59218901490052       -13.8959228106636       -14.1066431173103     
**************************************************
     Configuration num.   1242
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.677153989689140E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09960322984854       0.194370777588099       5.946688946887008E-002
  5.208073505009261E-002   8.04671085626329       8.259532779027051E-003
 -3.756661243037127E-002 -4.294577002303569E-002   7.99224068442294     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.37189847040233        4.55028270966965        4.70102651678029     
   2.94192307642010        4.83181824909261        4.43266699246582     
   7.25860794897398       0.771256153957264        4.26763179280933     
   6.98111021997370        4.31653218334303       0.648307886951460     
   3.39140736219498       0.499425341054866        4.73845330811289     
   3.05990658848625        4.22316543518128       0.561528370129295     
   6.58374117298033       0.397542069492170       0.116502161171497     
   2.81481568730995       0.252201821034194       0.484571512679699     
   1.01001809027055        6.24849461073359        6.63852366642523     
   4.93196336608348        6.43151238966246        6.41633250128550     
   1.08079768986954        2.31556041683841        6.65715507954572     
   4.98035853861034        2.55543414766213        6.29604526118552     
   1.05342457154284        6.52489962552590        2.49146171382078     
   5.20925573543281        6.57399676645859        2.58234840515116     
   1.10567432927911        2.38740049731389        2.47839587885876     
   5.06103799382446        2.58914361534208        2.57075511100697     
  0.488038666666696        6.54121729927774        4.67736173978489     
   1.34508565057563        4.36036024832991        6.20029576259491     
   6.82206126957924        5.80457737612780        6.81989762725993     
   5.41473849541652        5.87660646319454        4.46795708472659     
   4.40769835769897        4.63774155124867        6.63631410065430     
   3.13807936309291        6.97189941410963        6.25071173250248     
   1.26983988631203        1.58042555539139        4.47363712238373     
  0.949026019961555       2.689405815821110E-002   6.91247446531961     
   7.32016666379473        2.80348664288244        6.32845947850856     
   4.48028669663955        2.73543602076786        4.46778285853614     
   5.40511924899693       0.462349467955180        6.10422411052380     
   3.03544301454856        1.92442175201684        6.78714194164073     
   1.53524996851427        5.96696814933891       0.501087653989027     
   1.15454554656127        4.25198533540900        3.14301710562543     
   7.33781759953613        6.52475042505336        2.13425570690043     
   4.74527975103224        7.19709849020915       0.373997535224253     
   5.04173434823440        4.69785439020528        1.74232818789866     
   3.00154716756852        6.56758953970680        3.00319895345461     
   1.08590584613622        2.70589406931699       0.548069024824847     
  0.891802920498829       0.526845095388204        2.09771148671435     
   6.93427727366287        2.83566996776097        2.84611886644837     
   5.33829685573323        2.39097991754678       0.326122426031178     
   5.23984649874624       0.620885247148899        2.90104509299069     
   3.34779263428462        2.39068119299788        1.97522223671535     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.533400114989     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.193510923735771       0.964876889537437      -5.164376522964848E-002
   1.12534282650474       -1.29003307308841        1.44359942240536     
  0.570767619045216       -1.01201892051556       0.326326121121960     
  0.822387670535202       0.381652684646043      -0.589654139232932     
  -1.65640767108287        1.20564766595091       -2.54018175241803     
  0.157378522645591      -6.957531062033312E-002  -1.04988017889663     
   2.16703007153633       0.238369928643485        1.43776197692673     
  -1.51792066307230        1.23726334485317       0.595255702017384     
 -0.337010512329046      -5.311986340586567E-002 -0.847111678448711     
   2.01909002366877       -1.09682720634617       0.376267921106851     
  0.766759777919079      -0.923825110809241       -1.93011286290649     
 -9.375088866866074E-002  0.848362299384207        1.90788085999887     
 -5.130422349247195E-002 -0.387052218975243       1.168608859419485E-002
 -4.195957018240892E-002  9.481907489432052E-002 -0.790811311360674     
  0.415355192919975      -0.918922715030509        1.11076180745316     
  0.188327094528856      -0.232743426169751       -1.04939679292323     
  0.372923245950170      -5.318162038786740E-002 -0.405642048262530     
  0.112505294351406       0.283842698898328      -0.110851436664548     
 -0.262953282919737        1.29129603457393       0.525181708193188     
 -0.979087361746321       0.928116845770900        1.00707902452729     
  0.159691935911888       -1.01475693684986       5.031515239368606E-002
  0.288050226514349       -1.68009088848139      -8.568866916814906E-002
 -0.281409900213193        1.44576348146878      -3.122203903597909E-002
  -1.84631106166166        1.38156116243644       0.537721086065621     
  -1.02268792855455      -0.748205808049808       0.151784622269754     
  0.412105944858846       0.561245460451785       0.286216704751998     
  0.564772581051215      -0.332045131331361      -0.689869812639725     
 -0.465866081059652       0.645837486791631      -0.171884079790230     
 -0.199320521667501       0.514130094358110       0.707334182858994     
  2.047329657600005E-003 -0.312885946968633       -1.36554677165375     
  -1.11518826471398      -9.790800424810558E-004 -0.129205536777590     
   1.45364173081234       -1.55542745326941      -0.263306470029693     
 -0.317490915801821      -0.362494758748242        1.41380904502950     
 -0.206796356689465       0.930599681700246      -0.817328504977082     
 -0.928520927681497       0.608370684314760       0.495366554610932     
 -0.402974993282441      -0.479107799471283       8.634162677411959E-002
  0.383727389277855       9.181692155087046E-003  0.256623973157124     
  0.960225626459282      -2.516389988638347E-002 -0.522037307760274     
  0.369484397763527      -0.712988485098827      -7.956425049144809E-002
  -1.44169920580764      -0.287355885176929       0.801767354025495     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.5932598116311        11.7300429695237        11.7257088283704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.44647788199718       -15.6272527716293      -0.850443569935364     
**************************************************
     Configuration num.   1243
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.597679169113882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09686752152359       0.203701226859701       5.087698211659264E-002
  5.207468792574735E-002   8.05085392411370       1.530734644572218E-002
 -3.763276509326369E-002 -4.302139507578710E-002   8.00631456464587     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36370892700476        4.57454014183706        4.71389946437828     
   2.94939532371432        4.84206419310610        4.43449619667646     
   7.24219834938745       0.781612936487954        4.26280004872937     
   6.98562964271833        4.31029704365169       0.651609431834605     
   3.39045882374995       0.502536187063421        4.73297527878173     
   3.06119144037828        4.23455665264686       0.560983748391221     
   6.57973751769733       0.410195203098325       9.879407333161602E-002
   2.81439093781612       0.259075076605281       0.485820898524229     
   1.03122530923327        6.25967328254693        6.65899959729071     
   4.95170006265579        6.44474599551235        6.42354509430325     
   1.06241055745194        2.30000065388874        6.65648680016206     
   4.96962596333498        2.56832410991849        6.30751884010040     
   1.03263455858317        6.51754488170423        2.50672493041055     
   5.21637587589376        6.59893531932844        2.59192778005032     
   1.12604150104042        2.40069422809568        2.47795478906773     
   5.07535816078726        2.61608235859542        2.61824016353023     
  0.510824423608214        6.47093457052906        4.68747012078938     
   1.35127284918519        4.33481860571993        6.12809057490327     
   6.80882075166953        5.76761424642494        6.85572896148879     
   5.36574461103643        5.87888246459649        4.55764184540791     
   4.40483948474675        4.60916343047216        6.68678952479397     
   3.10533795110298        6.90375134619265        6.25352312626611     
   1.26602867840005        1.54770942487290        4.46701398562744     
  0.974631960119137       4.887728726375373E-002   6.94493782390409     
   7.32233426560123        2.78266042541473        6.30340264311223     
   4.48566912350097        2.71652580596115        4.50107527533288     
   5.42845120250087       0.506663317565244        6.10628262696124     
   3.04825668591580        1.97749476924137        6.76941119825462     
   1.54117921853867        6.00980254205763       0.472530100718481     
   1.09273744750732        4.21874309774383        3.18663874904563     
   7.33549754355848        6.47151337433202        2.17661902381955     
   4.75876444693650        7.17362444123558       0.444687225149662     
   5.06302112093571        4.72014950097326        1.78038983223569     
   2.95795652906126        6.61432771701250        3.05480419498288     
   1.08493669890129        2.71170247270383       0.579017898005947     
  0.901716589528614       0.560443345897259        2.10349318594080     
   6.92120029274743        2.80011844496561        2.91073978120230     
   5.32470290670890        2.40559188409215       0.362625340032252     
   5.21090780366129       0.627950211967266        2.94691596549064     
   3.30256060998195        2.39282838200297        1.96569646049751     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.471089190949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.208368165755299       0.706802419642815      -2.868789525281963E-002
  0.784777867754998       -1.35801604607597        1.46891999365026     
  0.840334856632792      -0.917772345320988       0.403956005929769     
  0.643908448394160       0.380227981624313      -0.474041507093074     
  -1.81675220639611       0.870451042243774       -2.08418982915594     
  0.288019481325065      -0.189752853230029      -0.955481417232373     
   1.97200873369462       0.298960082151167        1.55867048844538     
  -1.22769915336669        1.27860599102788       0.614643838037710     
 -0.330564605742985      -0.253126633003155       -1.42071603389801     
   1.26040074130335       -1.73766614270762       0.626259055932951     
   1.18136383483153      -0.652076202199807       -1.72300404682482     
 -4.842401830244880E-002  0.920512602621535        2.24825232281632     
  0.306249431106460      -0.162222922971442       0.216747988758460     
 -0.109289225025479      -5.820805418000835E-002 -0.540369277058332     
  0.329899641624368       -1.13034641033003        1.49726365169113     
 -0.861008558822293      -0.462280165454629       -1.60787864061773     
  0.208078524788883       0.518197935360141      -0.227842970338671     
 -3.446368581129704E-002  0.418598035056811       0.620339613616710     
 -7.254295416964189E-002   1.55373858757925       0.453023303683281     
 -0.846814652525496        1.16713907181980       0.374482283387296     
  0.377691748783874      -0.788601168962836      -0.178116980985982     
  0.871307457860594       -1.06957713527270      -0.188745934666611     
 -0.204970621826536        1.39349835229975       4.199783548183651E-002
  -1.97033343007244        1.20632791377304       0.287811449939185     
  -1.20143600418250      -0.740636778729753       0.333680556996081     
  0.323725280694617       0.770364663711075       3.477879375001424E-002
  0.325584703681917      -0.599375908103548      -0.492640893645048     
 -0.637620381594780       0.223393371222863       9.262904440371586E-002
 -0.165003085120558       0.187970147408612        1.17743789555374     
  0.560368847121683      -4.211179695317962E-003  -1.62284155939112     
  -1.26694418364029       0.212921976738131      -0.227409260427571     
   1.28645752305528       -1.04496752396076      -0.679786592348383     
 -0.504398213896017      -0.566112347433077        1.44697784286415     
 -1.865736251878193E-002  0.757607759406940       -1.05575525120762     
  -1.03108058647447       0.788555661374981      -0.227800926913480     
 -0.559329517641629       -1.09432295408593      -0.129045558201185     
  0.363711706495475       0.185888994947218       6.247795180713436E-002
   1.13927626831951      -0.177959582012799      -0.761318146838409     
  0.438931047828271      -0.789368585996327      -0.165981780407932     
 -0.384073468102539      -3.766720343819952E-002   1.22386926002309     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.9129910182236        7.05071222555408        12.1217385841815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.541419364626651       -16.2525699929384       -1.51524172422939     
**************************************************
     Configuration num.   1244
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.597679169113882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09629331914757       0.214155080960070       3.933279120900025E-002
  5.206788472649385E-002   8.05503305080880       2.256727329480746E-002
 -3.770002024458610E-002 -4.309828048213438E-002   8.02062299763690     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35597233499572        4.60154349437120        4.72229876584091     
   2.95769651572658        4.84924640199124        4.43826535777155     
   7.22859106040171       0.790813571942484        4.25727360571391     
   6.99294041933684        4.30593252694979       0.650415262404811     
   3.38910097558667       0.506751578936315        4.72319516589904     
   3.06544842699154        4.24824597803332       0.558454910901076     
   6.58032141591457       0.423161154900833       8.122688000874118E-002
   2.81242850112626       0.269154597674974       0.488752722831565     
   1.05095475418915        6.26992183414412        6.67531874624225     
   4.97486277066137        6.45166791041729        6.43535563216393     
   1.05023039731113        2.28213957830674        6.64465388832641     
   4.96055641992529        2.58553133883276        6.32565258684759     
   1.01221758855559        6.50778080045880        2.52250929737705     
   5.22381983954991        6.62293448477312        2.59672530197453     
   1.14979056339937        2.40986189833950        2.48449342153205     
   5.08767200268784        2.64235302275698        2.65645254749733     
  0.534252805827113        6.41190589250090        4.69618074023118     
   1.35779601354593        4.32094783060932        6.06213450068040     
   6.79984664342620        5.75063852047513        6.89874159702714     
   5.30917177229328        5.89657630932787        4.64356710782617     
   4.40839534449453        4.56099912776703        6.73296179488366     
   3.08711177009416        6.82359508116260        6.25162453391908     
   1.26020675896411        1.53986366133191        4.45699426008389     
  0.966803556070629       8.624004148119407E-002   6.98008308128807     
   7.31237126897732        2.75037278461683        6.27823057189882     
   4.49815632654057        2.70850219891974        4.53360089150889     
   5.45833493838608       0.544912788549378        6.09969587712163     
   3.05338168257431        2.03265544167479        6.75391387861232     
   1.54487050044510        6.05100685934652       0.458988197820830     
   1.03942029719432        4.19173106836085        3.20632827198219     
   7.31246747009397        6.42424342812824        2.21468679111068     
   4.78990048566320        7.13965526110947       0.517419922226494     
   5.07763216041667        4.73838594825707        1.84126312152882     
   2.91450057725008        6.67637006524599        3.08963315929082     
   1.07098025294510        2.73154542361588       0.605676774296697     
  0.906983030648112       0.579439153844021        2.10762279193481     
   6.92139546162767        2.76588685088720        2.97376246454315     
   5.33441354642505        2.41718004089507       0.384681668944430     
   5.18309353147308       0.614484652862597        2.98736580010903     
   3.25285937196723        2.39584488547858        1.97430349573226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.445507647062     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.305866926082995       0.393945606494515       2.920402058686060E-002
  0.506666425055572       -1.29641842805478        1.34450368197279     
   1.05734474439247      -0.845884059278417       0.581288210360480     
  0.505568706388803       0.371322729175753      -0.337807192665016     
  -1.86978108627938       0.598119594345633       -1.55474388623617     
  0.282862850392005      -0.309520503869761      -0.845257315649768     
   1.91459081191071       0.319487399624705        1.53020111095138     
 -0.922859890104969        1.15326957353826       0.617633950886052     
 -0.377357436404904      -0.151888337920860       -1.77533256195404     
  0.591371419305344       -1.89566028154187        1.14263496084521     
   1.30973428623001      -0.365946254602024       -1.46560632665252     
  0.108434495296918       0.861378455413619        2.39246694256902     
  0.406535285942427       2.918552401010614E-002  0.341517196604537     
 -0.204608863770338      -0.209538792781108      -0.416511517377692     
  0.126328667346603       -1.30045976505894        1.68964679933660     
  -1.36280466951916      -0.601851660882490       -1.83653009721379     
  8.928715754038828E-002  0.998257246534207      -8.610134713884238E-002
 -0.196860120114656       0.334552926723609        1.26882969696931     
  0.161364446594364        1.63688799725824       0.261226054441642     
 -0.466919477635030        1.12624223960186      -0.665782970087059     
  0.550361000753249      -0.797443623467140      -0.338233560493303     
   1.08918261552785      -0.369040591553065      -0.198557867184095     
 -6.030174407818845E-002   1.26236696773866       0.133360544218993     
  -1.79700567673418       0.787654218592527       5.263001041832663E-002
  -1.18669361201617      -0.541099492123677       0.402625065917956     
  0.200893342389172       0.886700199019638      -0.245138686919212     
  1.619303165049219E-002 -0.626251286054286      -0.262709932099889     
 -0.747651690241705      -0.232927779589590       0.358586605166806     
 -0.123512002110815      -7.109723700852313E-002   1.43739576308471     
   1.00482038293578       0.351892715548172       -1.70910894403472     
  -1.08885475004728       0.397763568468813      -0.238557744449353     
  0.808899589924794      -0.455956364720470      -0.898722589490691     
 -0.633273377598208      -0.609669027758730        1.42151537082815     
  0.162767070783087       0.394640740999228       -1.14150962118041     
  -1.03734819554139       0.891642663906163      -0.790854865920816     
 -0.641050314705155       -1.49524132017719      -0.339725044452504     
  0.116967153025583       0.392377841544674      -0.191494193639951     
   1.06044672466165      -0.229332332379469      -0.738990886474761     
  0.478152157543194      -0.926324704395934      -0.279534978771893     
  0.497909832863300       0.141326603616079        1.31543413739989     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.3473178489494        1.39419273589752        11.5324636105978     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.68186316965999       -16.1385542416300       -2.97796427360935     
**************************************************
     Configuration num.   1245
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.597679169113882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09713735743324       0.223433796206245       2.750055589735268E-002
  5.206594685265577E-002   8.05912318529683       2.866084260383340E-002
 -3.777217239346739E-002 -4.318076408637829E-002   8.03597325954365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34765673640163        4.62895855505896        4.72991303874666     
   2.96753247285009        4.85342255280220        4.44277563609542     
   7.21812566884525       0.795723286425267        4.25232952606289     
   7.00116305594268        4.30203010443936       0.646578602900513     
   3.38452583270950       0.509543461112891        4.70984025399817     
   3.07006335480004        4.26179012377186       0.554295288216005     
   6.58462928122020       0.436217742506813       6.664665225972995E-002
   2.81069576060546       0.279899972311720       0.491040680396771     
   1.06974478735573        6.27841959281499        6.68523142303875     
   4.99932721347214        6.45030999303372        6.45249623865984     
   1.04247732668258        2.26359018612920        6.62618626580105     
   4.95234041234601        2.60823368819436        6.35320884393023     
  0.993317416228593        6.50006791621977        2.53995114961834     
   5.22854728677079        6.64389472051377        2.59746899145978     
   1.17698041181701        2.41225519830187        2.49888503921739     
   5.09577679889725        2.66480421584569        2.68612975991837     
  0.554904453124714        6.37220224517785        4.69987248201958     
   1.36507215593185        4.31188350597373        6.01107612398732     
   6.79677142773595        5.75720759495839        6.94004032100063     
   5.25258410729701        5.93291472910635        4.71047782349180     
   4.41806838624346        4.49642858745538        6.77328664860552     
   3.08305326435077        6.73736608618737        6.24099538856945     
   1.25213192556521        1.55433805533665        4.44273674628048     
  0.929045276188775       0.135791767230289        7.02033413187769     
   7.28978731735044        2.70370957298589        6.25584422455834     
   4.51413144037850        2.71122116895841        4.56065173627765     
   5.49121029165219       0.575097707933159        6.08971740692153     
   3.04533064389023        2.08112565971525        6.75007661903963     
   1.53766672428215        6.09032380958178       0.467791660663686     
   1.00620600857739        4.17570189360500        3.19383861768683     
   7.26888496692453        6.38400513302849        2.24190604932212     
   4.83605579854847        7.09561363933511       0.578528649074733     
   5.08349100012234        4.75491224468494        1.92716419561041     
   2.87579557799204        6.74137951079281        3.10189670604282     
   1.04170080333403        2.76118079759156       0.620875993163557     
  0.906773712286777       0.575662358004484        2.10513456219220     
   6.92714567812686        2.73270063122189        3.04059943807484     
   5.35654942611870        2.42661860438695       0.392698248556893     
   5.16187608738269       0.579907407199596        3.02286861054206     
   3.20499886206531        2.39556812358290        2.00139362786522     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.600210692450     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.349262995082694       8.630069830588807E-002  2.345150399673180E-002
  0.346297700579234       -1.14244525985601        1.15370855180181     
   1.21384409258997      -0.878575816271294       0.910335660112359     
  0.394998252567556       0.471898288196876      -0.212895938523353     
  -1.77061165543850       0.403862372852640       -1.00257191918168     
  0.160989856697803      -0.378820486809560      -0.754141894920765     
   1.99790357517771       0.285458875520552        1.32236463235371     
 -0.784057874311969       0.920251953343240       0.640147796017736     
 -0.479637873558488       4.553292727482194E-002  -1.72217121940623     
  6.888215031758373E-002  -1.52597514921765        1.87056786753163     
   1.15176816537192      -9.707405055842369E-002  -1.22810858919278     
  0.328223163263344       0.520798092671973        2.28959626338881     
  0.234246507958959       0.138861651670159       0.315235584238926     
 -0.325381086822798      -0.417695066771302      -0.357526477073063     
 -0.258439438461494       -1.47019814696446        1.55124958437278     
  -1.47898443056942      -0.678354613872864       -1.70988643079413     
  1.158569677827343E-002   1.30201173783340       6.299039216541636E-003
 -0.392150411854726       0.170246476334901        1.72083872219130     
  0.422703788744192        1.48795676558645       4.288182344264181E-002
  6.529581201460014E-002  0.778101900223918       -1.99354624948203     
  0.614253917107711      -0.911088222705825      -0.366813438723979     
   1.01668709489484       0.338680003121321      -8.644114450790027E-002
  0.142447573919660        1.07734376771669       0.191257298917140     
  -1.36724256207945       0.231949932834711      -0.158812395004372     
 -0.954366297742988      -0.148531475409703       0.411775735448070     
  6.752662358917541E-002  0.885581853984619      -0.536308735100549     
 -0.353391835268822      -0.418358303132730      -8.441492328536533E-003
 -0.754727051591607      -0.664307152708615       0.541458831166398     
 -1.762821407750913E-002 -0.267314679205113        1.27983690710451     
   1.14837019389943       0.676347512411898       -1.53320230001577     
 -0.562567449002652       0.583026332310420      -0.131744988668581     
  0.171692203713686       7.043834817726277E-002 -0.895784906969802     
 -0.714636802662884      -0.493839725525020        1.23142414065202     
  0.328669685784819      -1.342001417375359E-002  -1.09196189521363     
 -0.914622072514952       0.876549472827991      -0.897833202607291     
 -0.648140864623741       -1.49547842785741      -0.472582312231250     
 -0.253047716148010       0.687276605926110      -0.562451413123682     
  0.816800866137785      -0.202580586498768      -0.430363526409008     
  0.466733755804167       -1.07857743407940      -0.490249496737684     
   1.23669230301503       0.245648498298598        1.11832162653758     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5125523368084       -4.89123332869471        6.69617099185007     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.28932682543762       -15.5161793882801       -5.15305259099123     
**************************************************
     Configuration num.   1246
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.597679169113882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09813667056685       0.230515872653710       1.711694571873178E-002
  5.207735036821957E-002   8.06376939880063       3.266686592536085E-002
 -3.784469205441980E-002 -4.326366782669218E-002   8.05140170909441     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33905740658842        4.65476012684724        4.73702734503934     
   2.97738360987845        4.85584331230055        4.44877055146145     
   7.20945579721449       0.796361379563920        4.24881504335546     
   7.00767936398396        4.29774839129890       0.641379513663474     
   3.37770780804745       0.510821438130076        4.69463347041038     
   3.07493744259814        4.27544503562606       0.549282553038682     
   6.59129922992439       0.447660796569143       5.394839350828100E-002
   2.80830762669151       0.291313539517059       0.494307190197757     
   1.08564997416859        6.28397512454866        6.68876138778047     
   5.02330006843101        6.44222547481963        6.47797866538885     
   1.03883370896724        2.24610505104901        6.60064579317546     
   4.94474515729774        2.63340571404176        6.38887406074188     
  0.972334207513999        6.49315428622736        2.55705279218560     
   5.23074821951129        6.66055415880477        2.59341975416853     
   1.20427824848754        2.40759423770244        2.51893630382685     
   5.09956909563833        2.68403249817714        2.71036996346583     
  0.579775799739132        6.34997488668882        4.70055712677153     
   1.36599559499889        4.30395802677410        5.98911497854237     
   6.79943444394452        5.78593274972626        6.97958116936833     
   5.19785917791600        5.97845695300439        4.74723107204330     
   4.43812656307481        4.41865899772027        6.80751068550215     
   3.09524331119365        6.65624955890371        6.22439524377593     
   1.24260287432231        1.58966656774996        4.42630466599149     
  0.866817092962979       0.192308300470355        7.05940726865136     
   7.25396027290081        2.65052076028358        6.23700339089248     
   4.53408428096339        2.72614960300837        4.57793452124445     
   5.52183292060434       0.596576034518984        6.07979624335577     
   3.02402341939976        2.11654846241849        6.75722609462595     
   1.52663510611016        6.12772011646756       0.496535537713566     
  0.993457931160802        4.16977960133313        3.15760951885152     
   7.21585900560172        6.35044212422005        2.26170979128228     
   4.88537131465354        7.05134993436770       0.619211080708006     
   5.08695592551127        4.76649844782840        2.03486108330344     
   2.84355989393808        6.80798648129480        3.09273956776444     
  0.995711082638380        2.80014318978547       0.627363260541352     
  0.896806176940465       0.552020333350946        2.09795768235353     
   6.93622648548944        2.70279651583043        3.10237130101895     
   5.39149316288491        2.43061826888152       0.391377347965128     
   5.14698266424425       0.519981019382859        3.04647057172265     
   3.16620195773234        2.39658486905610        2.04776956055877     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.825183996014     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.311201469124335      -0.246160259874725      -0.103848673392081     
  0.251315178316365      -0.983471491008556       0.828485983181995     
   1.26699118741823      -0.963576489022402        1.23746638199650     
  0.310376214451721       0.586257367429387      -1.727626331375035E-002
  -1.52709071178825       0.331431981531234      -0.590438696499113     
 -7.647845347896104E-002 -0.461686461081056      -0.526774004906256     
   2.17213209556795       0.272688019880860        1.09614980836459     
 -0.848359409477821       0.701790496771495       0.711199189907289     
 -0.587958221992613       0.225820849113571       -1.31321712390718     
 -0.310551763659372       -1.10564524941794        2.20948510471747     
  0.717556054956075       0.159624706328428      -0.963373939851792     
  0.731909802001088      -0.303144250345626        1.81538366475974     
  0.111636321628514       0.222858975190738       0.178911270266277     
 -0.463627668607725      -0.744801978443746      -0.211554073892007     
 -0.866106257444809       -1.53626735115378        1.15029634594135     
  -1.37890665110895      -0.706188672908858       -1.40199911390959     
 -7.139895153197182E-002   1.40269158581309       0.105332372306331     
 -0.527854079263209       4.282287719655406E-002   1.89177769188351     
  0.658713918500286        1.22686275140981      -0.220937653586721     
  0.559862235310745       0.416408460062439       -2.69346222327642     
  0.553301365185639      -0.310298556067074      -0.285971140661096     
  0.705079902479083       0.886005854299534       0.196274225746623     
  0.370034989817875       0.818903013002748       0.308177532441807     
 -0.762956368252450      -0.351552764550610      -0.337727653244687     
 -0.389745919355019       0.352087620820979       0.391983844357182     
 -8.776709634771061E-002  0.763203466422551      -0.744134574573899     
 -0.789815430369344      -0.336327863915373       0.221164625162265     
 -0.792542810721410       -1.04405912747720       0.676597760291803     
  0.121273069466289      -0.393234767882889       0.703630025486790     
   1.06128016690146       0.963730197605633       -1.12792345636112     
  0.109450968447611       0.737617381907499       3.633850808925224E-002
 -0.447746332168279       0.394141233454354      -0.940574019108848     
 -0.840132903573628      -0.293812275043559       0.794850731341434     
  0.437139879845731      -0.429159650227946      -0.919269930589096     
 -0.606078122939504       0.716828226082115      -0.752775405944442     
 -0.592846851706140       -1.16365442352679      -0.497938310399104     
 -0.577615875195881        1.03768793322337      -0.932450895224971     
  0.460087084685703      -0.139072134766753       4.561559212019636E-002
  0.442717381888401       -1.01896925705745      -0.691069437741578     
   1.82963310889818       0.274270301976443       0.671026338113029     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1344872489527       -8.96417852035431       -2.36639255202313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.29252333628128       -14.9726400247043       -7.35854651970009     
**************************************************
     Configuration num.   1247
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.597679169113882E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09904716279297       0.238543493169485       4.118162220852109E-003
  5.208334540014409E-002   8.06761474304538       3.672029627423411E-002
 -3.792163885136538E-002 -4.335163262393544E-002   8.06777202521549     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32947951507321        4.68135883824068        4.74414430633797     
   2.98833579011393        4.85567585078001        4.45738622195878     
   7.20161418223480       0.794714331943066        4.24605690691023     
   7.01396588975346        4.29534114638721       0.634029511704816     
   3.36931346517760       0.513990823466476        4.67831101810193     
   3.07908350527571        4.28891000552878       0.541354178020488     
   6.59953776567903       0.460960101550274       4.002629498225627E-002
   2.80603658378751       0.304487304806026       0.497238741724121     
   1.10009209617663        6.28868415193321        6.68475068438358     
   5.04760963295597        6.42635093020186        6.51373458071382     
   1.03719751002208        2.22871517255965        6.56887647284197     
   4.93906704002767        2.65637247315704        6.42946420458544     
  0.949768209752970        6.48786698106571        2.57490408394409     
   5.23041381604151        6.67508814622542        2.58734112267033     
   1.22866512757878        2.39549663527261        2.54375714832978     
   5.09844242269208        2.70113732116137        2.72692354747415     
  0.609782480824925        6.34674463067591        4.70082244828846     
   1.36227655053345        4.29297665425612        5.99596522206602     
   6.80709868468788        5.83106719411042        7.01161417583703     
   5.14731595996318        6.03371116053690        4.74782318744077     
   4.46831882787790        4.33964333684965        6.83671709194916     
   3.11623162936673        6.59100877284674        6.21315971899588     
   1.23969518563610        1.63637784570072        4.41290238490606     
  0.794919056210191       0.243071420170039        7.09635852889947     
   7.21247685412600        2.60231967862768        6.22420302683657     
   4.54975050030106        2.75277416333200        4.58947480033685     
   5.54265251443646       0.612733778951663        6.06603359594230     
   2.98990871081390        2.13208043973747        6.77525045456243     
   1.51610299366229        6.15917358787933       0.533341828829513     
  0.997085336448400        4.17659386270643        3.10473769916816     
   7.16740674258614        6.32709857284196        2.27836770717663     
   4.93291876314358        7.01571433113275       0.639498309747382     
   5.08238546944637        4.76804060484548        2.15323575045622     
   2.82497245272619        6.86750709920377        3.06533042791466     
  0.942343323550806        2.84401129879215       0.629409035662709     
  0.882397285713169       0.521006732410877        2.08352395781418     
   6.94462639258574        2.68867205545947        3.14546603565864     
   5.42643802659301        2.43618721429694       0.385827472341317     
   5.13732655831391       0.446165369100666        3.05758513108320     
   3.14168808195844        2.39968375665951        2.10696025933183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.848911433313     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.217137030933756      -0.506680042492936      -0.442191026418685     
  0.205761766745425      -0.846091035499667       0.334924495721222     
   1.19038444262879      -0.971828882982590        1.37071780928987     
  0.258666476533915       0.711399864998609       0.314509456695236     
  -1.14393640239171       0.226583332853320      -0.414185928586522     
 -0.450328775585109      -0.517782808769172      -7.432684711960040E-002
   2.29066889902103       0.233804872493087       0.950420594257735     
 -0.991128944168681       0.436915454088960       0.883953439801809     
 -0.656447192920188       0.307060774516426      -0.714838426526613     
 -0.688544348844868      -0.765488863398602        1.73448374903167     
  0.102135216105105       0.434579032624882      -0.631310043175635     
   1.15242505703916       -1.91018542556359       0.940494646188473     
  0.183650436115589       0.246384075394671      -3.468046657979541E-002
 -0.638557713625655       -1.30829590374685       7.153247393266723E-002
  -1.58942819020041       -1.30119690233261       0.601674639373879     
  -1.20315083378233      -0.666517925276274       -1.10782391140860     
 -0.185324258111879        1.31542180877194       0.245607463860052     
 -0.611749651522410       5.054301659574889E-003   1.81604911093965     
  0.867182125077059       0.910274493014188      -0.487348015707559     
  0.959685206859439       0.180335725686211       -2.26874211848696     
  0.305162044735905        1.29845779905662      -7.235967232255100E-002
  0.352701010819549        1.20224010049577       0.591123156560336     
  0.477799685188830       0.489504101627502       0.554780550909925     
 -0.130397443014483      -0.762490802939171      -0.523382837273811     
  0.179265556760069       0.840292185529972       0.328622652789461     
 -0.207088600002493       0.553675917867460      -0.652449560768266     
  -1.16955609629715      -0.433050430303166       0.442669778096597     
 -0.469017819443085       -1.19931133107799       0.702127333143688     
  0.282811531218449      -0.485981598658061      -5.206488189577607E-002
  0.876299365755167        1.12194978124100      -0.580176451063464     
  0.788966584968617       0.819673915719588       0.176901795853817     
 -0.954101977951864       0.527830859338066       -1.17847960181904     
 -0.969575254478207      -0.299736410435247       0.192032090482053     
  0.421292900794511      -0.743209837355395      -0.675456095291875     
 -0.159140509274647       0.430764263272968      -0.587040124013932     
 -0.535534111498707      -0.704504609188382      -0.406728639710571     
 -0.787548833109175        1.24181613868466       -1.14233339465288     
  8.987656363288958E-002 -9.628182548857205E-002  0.406909776418622     
  0.448804213174619      -0.263172203686512      -0.724928363675438     
   2.34285020932111       0.248813695468191       0.102184162379074     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.19774054756161       -7.40370575767148       -12.2808722946601     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.19943914430277       -12.6550556432271       -9.58690443698520     
**************************************************
     Configuration num.   1248
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575648808382094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08440323059721       0.208942072931697      -0.178207836852344     
  5.195406009699285E-002   8.06294879781066       5.795313937723043E-002
 -3.846409760152286E-002 -4.397176596100073E-002   8.18317931407763     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16526237468740        4.75667436531332        4.67464270066128     
   3.15117275008022        4.71209175082536        4.51174895112797     
   7.12475544429607       0.553974027161596        4.27962998559236     
   7.12248676007664        4.23557285921231       0.584754222234194     
   3.22819210847232       0.480938229730505        4.45610908568229     
   2.96584839363856        4.38750188649756       0.507466567045035     
   6.94589402607721       0.456626139008490      -4.721657692406994E-002
   2.67335599535070       0.388094033622681       0.614903509935093     
   1.09252158889881        6.36438834853818        6.68863543486458     
   5.00054412902982        6.34762201709500        6.73342400556460     
  0.946097089203388        2.25690468436498        6.51565345031370     
   4.96861552405434        2.34036486312458        6.66334712711209     
   1.02237376737167        6.45167354028679        2.54356014910293     
   4.93440995546627        6.42157220726474        2.54155745274056     
   1.01350463318777        2.42109983855861        2.52252278236553     
   4.99674388350299        2.55002853552334        2.64071950861789     
  0.779152871361417        6.73737853324663        4.78513447309249     
   1.13484366179249        4.25264014751140        6.37895645966094     
   7.15647654919725        6.34917611690983        6.79459107645974     
   5.39448242327264        6.34867562749547        4.72252927305704     
   5.15661577671467        4.14977623875885        7.19528315292688     
   2.91616847537694        6.70110542415899        6.29295146444589     
   1.31104834926349        1.85774440738386        4.33687270078566     
  0.607183211728780       0.286765858159517        6.68208732334218     
   7.14154433685502        2.77060506114639        5.97266981367132     
   4.54213449468488        2.84029095209815        4.81887279176996     
   5.05629405272215       0.440797918312358        6.40542421651917     
   2.81491569015553        1.95573032782223        6.96148676991196     
   1.52547165502203        6.18207066959165       0.256124356561664     
   1.58952322315509        4.43592202062805        2.85496821443745     
   7.09594516816911        6.21702303833733        2.38941865489083     
   4.69193673244283        6.79866769154467       0.638588595223580     
   4.33106849908513        4.39712649720114        2.32070585888622     
   2.99214873337308        6.87695281302947        2.80622238409601     
  0.978247152046801        2.61574601659285       0.710387170730473     
  0.374392110669858       0.386872521957539        2.14360840448340     
   7.02343507542891        3.22055271584755        2.71603305611703     
   5.56520861097415        2.34948705056030       0.392106333516920     
   5.40438833564861       0.844678147431426        2.76925737384109     
   2.97859098290405        2.04419005736890        2.21664274121088     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.367372176479     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.620228406235506      -5.973958973507455E-002 -0.127724316332640     
 -0.752925387484247      -0.522054551960127       0.499911330061499     
   1.16720218789741       0.157671457176582       0.458452479840524     
  -1.11143235868568        1.16603294360495      -0.772148866965476     
 -0.468632580101535       0.782510209590914        1.42753900474854     
  0.239741203642098       -1.16379592435510      -0.331735710156446     
 -0.338474635990490      -0.829948191406953        1.13732946330878     
  0.727889472939792      -2.884496197333650E-002  -1.24488426623624     
  -1.45230583221928       0.400665769012625       -2.33371466278160     
  0.166753292575014       0.539922056424870       0.352608185807107     
  0.642753057417773       0.357707927017098      -0.455798103133433     
 -0.140299838705821        1.04368951180423       0.165215508792166     
  -1.07173857851537      -0.284496896768018       0.638569913387407     
   1.73936608849128       0.503032302725636      -0.524141573376453     
  0.434857115881886      -0.817135098995415        2.31001136873731     
 -0.545793803874029        2.28237699041500       -1.01224922587243     
 -0.324154308291183       -1.07322805177105      -0.525132923129419     
  0.677642269891442       0.961979498689914      -0.312442583511276     
 -0.147562601040209      -0.163296762743443       0.682459767506138     
  -1.13403543843493      -0.363102536884128       -1.50729215587659     
  -1.31732018054352        2.66261750442449      -0.533132785000876     
   1.35991266037659      -0.801985660494080      -0.218985813546417     
 -0.440505605112401       0.141167735175278       0.331614608109217     
 -0.213991280860324       0.223947659027663        1.39518406656925     
  0.114131397519957       -1.26435415475789       0.506090526268583     
 -0.112138474240550      -0.411965902028857       -1.04058417210052     
  0.857620798292039       0.183686294264685      -0.398920333776688     
  0.370871427386814       0.383707941732752       0.231975757385169     
 -0.239795624275070       0.277343563588868        2.17835556136577     
  -1.11526823747762       0.593809969728034      -0.606360450309148     
 -0.450291386479002      -0.230742163669169      -0.399297972306520     
  9.257371931910348E-002  6.272682534250330E-002 -0.595721729639237     
   1.29464123287758      -0.117419426841712       0.738953956374940     
  0.182058901608697       0.142338082149593       0.209182365999994     
 -0.985652522829481       0.653837205751542       -1.55219231514370     
  0.704079138055050      -0.702123714434953      -0.233118536546161     
  9.489942350952223E-002 -0.516819856162311       0.159250008597285     
  0.319939713827633       -1.34827855763474       0.268437576752756     
 -0.154474432994048       -2.35149221629055       0.771197948103460     
  0.718570981121122      -0.479384839906515       0.266073463205905     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.4530289589433       -30.0793533082267       -41.2430890595002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1158371952449      -0.577647347165353        12.7624305832475     
**************************************************
     Configuration num.   1249
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575648808382094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10169726521087      -0.299519285732563       0.109214259275559     
  5.078206370431501E-002   7.94368279799975       0.143580148866758     
 -3.850175045241780E-002 -4.401481031796659E-002   8.19118990185405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.06535210939179        4.14464654968564        4.51865870068251     
   2.79554554442160        4.26158704190309        4.77226056284886     
   7.04288216625943       0.223748220977571        4.74590725563557     
   6.92296655477378        4.04390305625166       0.513167001861309     
   3.08304050094950       0.207883200717043        4.69275387460886     
   2.92429139534651        4.02057726197510       0.567511155328339     
   6.85604624084565       0.169913917681752        1.00546290703250     
   3.00887952121369      -7.815646638018947E-003  0.576480915254463     
  0.674729029786368        6.32243143104375        6.78634719004934     
   4.93214103559087        5.96505659111689        6.68295994222232     
  0.952755235221222        2.21077296429354        6.70572912785226     
   4.84022530751388        2.16532095824101        6.59759716442475     
   1.06355630922740        6.32780523348200        2.48284781499309     
   4.97573946391517        6.04930118901655        2.87908876419966     
  0.885016839442666        2.35789283282582        2.47550083586906     
   4.85547620259513        2.19646717647645        2.57159574658848     
  0.652574395456590        6.64261144988963        4.82338011064066     
  0.936120746595339        4.07031128051982        5.93489603971513     
   6.78479726879213        5.68711862113399        7.26738814728435     
   5.17636003753711        5.44444624731637        4.68162242914834     
   4.42476797085129        3.90898638713544        6.94649401004781     
   3.06882564199724        6.33122592562900        6.56562203586780     
   1.04116670004297        1.62133959727167        4.69842987988861     
  0.650176510299241       0.252706568858214        7.36793868800858     
   6.74841217434250        2.54020323030752        6.36962604626257     
   4.46684050835715        2.44660435879257        4.57003075026127     
   5.47047804425941      -0.103267326376083        6.27773413436340     
   3.02119071318391        1.93102858607678        6.93879193738895     
   1.57022501687410        5.89786831528186       0.592695670141216     
  0.959753604367961        4.19757040571066        2.81278586651733     
   7.41647166976955        5.93181130929693        2.05808455129294     
   4.87970243169969        6.57590860125389        1.20074365771409     
   4.93425685997287        4.14837885618646        2.49258694354291     
   2.86547273619784        6.47001981305579        3.08163885799701     
  0.777345523045740        2.80495686841497       0.299308006272069     
  0.836398081835368       0.327602638285895        2.30302718812991     
   6.91836749065695        2.25333736700247        2.79436150655202     
   5.30115605649423        1.87121128363312       0.662934540603535     
   5.26373838901515       2.044473685503458E-002   3.26081473637654     
   2.88344188460195        1.99107196535307        2.49342912217369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.073057655049     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.177946389825558       -1.06513429698619       0.258502246422299     
   1.17866097264072      -2.696681008152455E-003  -1.13311423337766     
   1.04170620119945       0.253354790413719      -0.216232866034697     
 -0.140943362382618      -0.804497090203143       0.876733896671550     
 -0.786392637398445       0.490277861754462      -0.606349635152198     
  0.118479013904216      -0.198628215390665       0.341661738819128     
  0.806730048246617      -0.957669327520603      -0.939106790188028     
 -0.980811183100158       0.622779190278625      -8.049728978861430E-002
   1.47926606468908      -8.341697884752579E-003  5.627118295297001E-002
  0.912206129142705       0.103010929727774       0.288359803082563     
 -0.951129595906651       -1.00202027484152       -1.63667075755828     
   2.13713387548385       -1.25104478656331      -0.300521872319772     
 -0.309565047480126      -0.542035927854173       0.962756792876332     
  6.740776137204961E-002 -0.256102453930322        1.87090186933750     
  0.150602032278919       -1.69562419988822       0.832793042661579     
  0.270320250168154      -0.377458342530179        1.66309971355082     
 -0.687959818302662      -0.451231456068070       0.411465385281049     
 -3.468826383066417E-003  0.665363928789819        1.50713756855319     
  0.111078823556785      -0.212822111959825      -0.656633548299243     
 -2.493673895262368E-002  0.697311507917711       0.347105074466764     
  2.287171289915495E-002   3.29921054863729       0.981706321398401     
 -7.422134084654047E-002  0.282154233193662      -0.211778205624839     
  0.570245672650438       0.829787343592831        1.37324489066564     
 -1.150808044289885E-002  0.493506652158762      -0.643456782473273     
 -0.373972545609676      -0.546294014252456      -1.157822534404386E-002
  0.208462728704215      -0.711913243617979       5.153888591252916E-002
  -2.03808907142863       0.826437173205532        1.06386494742959     
 -0.952389224077387       -1.27685275774014       0.450200355423262     
  0.173299981050475       2.215107046657918E-003 -0.907064726824029     
  0.854890579875059       0.708316856271248       0.560234836394986     
  -1.53055660646725      -0.509563723860361       0.632770439235154     
 -0.465051880699782       0.675765970760793       -3.37101343666592     
 -0.349991229961368       0.816558844363002       -1.62869662312128     
  0.434926792660667      -0.370208881896795       9.750517403787703E-002
 -7.697332402630594E-002  0.463325547951392       0.707528445499645     
 -0.534039184566734        1.25742537933034      -0.830590519484713     
  0.608409357509721      -0.520437705224043       0.185275306439333     
  -1.00508021251102       0.229580695787426      -0.146272480049059     
 -0.471744360491075      -0.159948905208150      -0.800408930137263     
  0.444883230614199       0.212031110989096       -1.39992365264126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0374543703120       -13.9477649763106       -25.9765188898337     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.7040343534227       -13.0299500389586       -10.5280930730131     
**************************************************
     Configuration num.   1250
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575648808382094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10441020235693      -0.290647068205846       0.111203961659199     
  5.079608915993852E-002   7.94209776662171       0.138373542252869     
 -3.847691690517111E-002 -4.398642085882125E-002   8.18590660176966     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.07778130913554        4.16778072692964        4.51739923351281     
   2.80457587928354        4.25390250380263        4.77334061342711     
   7.04036681948605       0.232481109643694        4.73639105759655     
   6.95042424669665        4.04771003821198       0.517846775885606     
   3.07258638059304       0.213553372726216        4.70743986725690     
   2.92698916794318        4.01142299303014       0.574674860719915     
   6.85464620877286       0.190260295563948       0.999203297629645     
   3.00109342147661      -8.547030500971848E-003  0.583290827716706     
  0.656147636496349        6.31842985369955        6.74607580043684     
   4.94098228096161        5.99640836539670        6.64452931491233     
  0.955342975769008        2.19145374994590        6.69743403942810     
   4.84797260802261        2.17608241844001        6.58481808140855     
   1.04487330299210        6.28570722027246        2.46492917866055     
   4.97423441322017        6.08150555458463        2.84490540825356     
  0.865909691400711        2.37268522780320        2.48733823254734     
   4.84342328896439        2.17938040581326        2.57127602770338     
  0.688106339578315        6.60952395044241        4.82035145157349     
  0.950392393463750        4.07089795711884        5.96902471839744     
   6.78983349632523        5.66016307979897        7.29631467515851     
   5.17753732221074        5.40116419947187        4.66214160225304     
   4.44912945073960        3.94698786017414        6.94638255800075     
   3.06846505422205        6.32239972469633        6.52698285000090     
   1.04910249817010        1.62820901552307        4.67447405999760     
  0.601689156912039       0.240677364843639        7.34380944379221     
   6.71741897310791        2.54239433922916        6.40768527663341     
   4.43054758938731        2.45345796224130        4.57014705830036     
   5.45001662627110      -6.250995662784468E-002   6.30178326106931     
   2.98768964398236        1.94731188199722        6.92387017484778     
   1.54977756557629        5.89789890008342       0.554503747213130     
  0.979149634164427        4.20207426232786        2.78014014647709     
   7.41557256178269        5.88023509918078        2.05255013361133     
   4.84399438537303        6.56412315385346        1.18963489634014     
   4.90307276272639        4.16272932154051        2.52998679379072     
   2.90026754341906        6.41379848185812        3.06696296271222     
  0.787489257365342        2.81853316268286       0.315909272177809     
  0.777555955539730       0.357367087584638        2.25707355203616     
   6.94149517406977        2.27933889843736        2.75729639125925     
   5.36212046035539        1.91041140616060       0.649920792457682     
   5.21755070425445       3.854782887877685E-002   3.25431189324696     
   2.89694536218554        2.00115551446035        2.49403333639491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.103462678235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.416575720106532E-002  -1.21782332188475       0.186002439400564     
   1.27318656273293       0.149466882866194       -1.19528129624022     
  0.926618103696899       0.296596859583643      -0.135003179736859     
 -0.336943512779367       -1.22030542025483       0.986847743334237     
 -0.753815966420496       0.375176089888628      -0.780581895121985     
  0.204706857755278      -3.163543158104469E-002  0.282497005563045     
  0.878094224288981       -1.06147657154958       -1.06934488077229     
  -1.15230196535877       0.519822599428413      -9.468557605199572E-002
   1.65262136823647      -0.216650836931084       0.569159619964891     
  0.875082960056809      -0.385835373628651       0.613988874541771     
  -1.06896387280195      -0.579894036003085       -1.18217840361587     
   1.46628796048855      -0.880849813210263       3.830654855882346E-002
  0.486892197858847      -1.853694149441906E-002  0.947039703469145     
  3.767525094264599E-002  -1.20676965069898        2.96355536635060     
  0.369627603392630       -1.92922566061709       0.550180141146405     
  0.516592650893951       0.194118843649745        1.53140574297262     
 -0.985387983855491      -0.157476489610215       0.149103738734388     
 -0.255206395434988       0.603376265882628        1.31512631981889     
 -8.727986874478885E-002  0.474826663068013       -1.27823512437732     
  0.157586443634858        1.25990108336714       0.403774420494584     
 -0.131358775633344        2.69643934353002       0.882793066953426     
  1.347030210411581E-002  0.465380177513253      -0.171979351666333     
  0.258179015338979       0.697203584969711        1.41318607769418     
  8.119476185131315E-002  0.563482593605544      -0.782954907071579     
  0.128825809367300      -0.499138756054218      -0.490412943835833     
  0.456299970688663      -0.952442711583431       0.143556710100355     
  -1.68171218738178       0.684699603347522       0.675635423440716     
 -0.297721463025793       -1.23031514635122       0.477710318545962     
  0.236087900940190       9.183625385908081E-002 -0.795927344836476     
  0.781292010628068       0.722495979824359       0.769896461517047     
  -1.78994769096011      -8.614067980176769E-002  0.807174147168552     
 -0.337026309341459        1.02988488359719       -4.05082539539118     
 -0.292769908600077       0.554929891276167       -1.83082434456580     
 -0.415559688779040       7.631443168244103E-003  2.422276094046393E-002
  1.441465498613048E-002  0.112597386160578       0.275425530415561     
 -0.292080317487088       0.677573816112326      -0.530769275020032     
  0.411678668994341      -0.583083240061500       0.563467937826998     
  -1.39443987851467       0.125696804242968      -3.946048364045195E-002
 -4.717692505883354E-002 -5.748959114028010E-002 -0.617990666712716     
  3.713100599444351E-002 -2.610845876129867E-003  -1.52205510667631     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4901929687655       -16.3126870679462       -23.7508455283379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.7844347567279       -14.4218062086977       -9.31755186481884     
**************************************************
     Configuration num.   1251
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575648808382094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04216197192447       0.248152547342675       3.832797817335654E-002
  5.141163210521764E-002   8.04644507556640       0.151303113927500     
 -3.803282032396716E-002 -4.347873415478936E-002   8.09142571740742     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20508598868800        4.68527538756194        4.71910104813025     
   2.88638724569971        4.78415171572328        4.55995992148275     
   7.08491102540980       0.866774458389710        4.43179469819563     
   6.75217370629250        4.32953948016298       0.773308970246563     
   3.18602707109693       0.779261084955174        4.52737005894904     
   2.90773450318980        4.52704119258235       0.563836268406787     
   6.77165649132476       0.428156129902667       0.559210130560638     
   2.74439408608899       0.478403341737255       0.494071383370839     
  0.887084409118433        6.53505507342719        6.73664109933098     
   4.94445636574766        6.59191211750155        6.61628610525945     
  0.860115474073707        2.46609228791090        6.65554237329154     
   4.97311376655677        2.62774192605131        6.74747101247666     
  0.907278260756578        6.40194841461241        2.44365039527862     
   4.79126782415721        6.69124263634639        2.62071626390001     
  0.809477474788567        2.42158282142470        2.44251827362746     
   4.90294111902251        2.64125049797905        2.73668764019994     
  0.287289058339768        6.69215596908552        4.37921048999453     
   1.14089165259094        4.53867630769480        6.52750445344370     
   7.04367980298710        6.20054155337248        7.28122372853207     
   5.06470699015284        5.87745667724026        4.69705585469658     
   4.52548105571804        4.68405625851115        7.04045215859101     
   2.70953100404840        6.98773849397188        6.22115239408704     
  0.987993454209798        2.38303938419806        4.33505280322666     
  0.430938791589497       0.395073141056489        6.59361414720902     
   6.93088681488477        3.00628186324192        6.17797467990725     
   4.52268892171286        2.99657712509699        4.53549788146401     
   5.31326816631884       0.299329528944253        5.65808098859240     
   2.87148954377966        2.13852692501993        6.85885280895428     
   1.71091274564584        6.49425631075568       0.455442692225942     
   1.14869576822433        4.52153724764497        2.69471468998509     
   6.90024721752343        6.40236238339180        2.18113641636814     
   4.77858296916145        7.35037714824914       0.388031270848771     
   4.60156226795867        4.60111668048987        2.12674519984923     
   3.05329443347516        6.82510452696680        2.83831858778163     
  0.469402471161257        2.65175067834114       0.558080792653279     
  0.736577466256931       0.133003306641374        2.22706347618440     
   6.79223824290717        2.75544495714654        3.08727825440536     
   5.37747187279120        2.26183426840161       0.717855982336085     
   5.28687278780864       0.531709710786141        2.95438554343097     
   3.03142166930350        2.09298464482330        2.22380891937187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.818913046096     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.668136272127713        1.37852012734818      -0.555278644254567     
  0.757072103393876       0.330509508897214       0.679128608993437     
  0.975907036546297      -0.882098679107706       0.838709813673325     
 -0.716640862094881        2.47094886674968      -0.675711402261451     
 -0.399397000190925      -0.498952279955567       0.126179796983331     
 -0.379416959981552      -0.897412461058255      -0.388102185982252     
  0.595817215609716       -1.16904811596735      -6.315865856580170E-002
  0.272223031672829       0.398451557495460      -0.232021383095602     
 -0.476780439472814      -0.381066543669745      -0.843185641529449     
  0.306166674087926      -0.357566644709679      -0.965109821870801     
  1.722466812057436E-002 -0.339197546924743      -0.996459953558939     
 -0.567042353745322      -7.637326970930607E-002  -1.15076436888669     
 -0.500872921442751      -0.348723162624530       0.881598635275157     
   4.35580489201960       -1.10617675372718      -0.224154341912346     
   1.07759078893480       9.549853717647712E-002   1.06408904507831     
 -0.317195749428741      -0.868767952602171       -1.88687020998896     
   1.01557309083758       -1.65985799548039        1.39811940433802     
  0.746688914373583      -0.135446169442340      -0.814334183628389     
  0.413830847171811       0.657559294803261      -0.531864297009048     
 -0.191950031363070       0.289390041642826       0.445000749629224     
  0.119468536827293       7.213108162779203E-002  0.595902126830091     
  0.477528880770135      -0.407996852918369      -0.641517160997139     
   1.03569881415403      -0.311564352691493      -1.000570988919518E-002
 -5.937554832400453E-002  0.336620297493320       0.985398991205534     
 -1.629111831727221E-002 -0.730986705536303        1.44433750240513     
 -0.683324175638869      -0.611294023613398       0.570210747101831     
  -1.52094961125985       0.202877997307590        2.17356069566284     
 -5.350071917169701E-003  0.267381776262199      -6.588180643269104E-002
  -1.30036402236889      -0.712367898788386       0.557430730777021     
  0.271064155310193      -0.449243276542905      -0.253619037055344     
 -0.855590028739138      -0.357507562036284      -0.370718649767191     
 -0.367470949122082      -0.463796358170022      -0.125588122077800     
  0.123204318126616       0.359539377737911       0.215645582679316     
  -2.18295029955943       0.135033208673085       0.817308084920233     
  0.747823344987988      -0.743339827910284        1.06458566422088     
 -0.656515883223034        3.43331749907980       -1.00738199481867     
  0.537494016147683        1.59085528389608       -1.33296446626202     
 -0.243998725282592       0.745367847757738      -0.540751305059686     
  -1.07707025572719       1.875306587083341E-002 -0.686639316638722     
 -0.627916844979429       0.691138079608560       0.510427644963053     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.45152407666987       -6.99484239970981       -23.0643258668947     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.3596851707268       -16.8926001321827       0.861457601102040     
**************************************************
     Configuration num.   1252
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.575648808382094E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03624476157886       0.246731789001531       3.623098284273150E-002
  5.133071674891451E-002   8.04020793475967       0.159987312336024     
 -3.797976994848268E-002 -4.341808750400424E-002   8.08013932925967     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21022705925013        4.68612986083050        4.71008755560002     
   2.87202596196739        4.77725513654736        4.57264559798181     
   7.10029240368476       0.871934755164075        4.43328529637119     
   6.74350026064262        4.32237830057118       0.769320869174844     
   3.18633187457548       0.791895776758272        4.54177056278946     
   2.90420993467928        4.51546489672026       0.552108792786987     
   6.77198896277161       0.432319105932049       0.549557510829126     
   2.74994482054375       0.497112742726191       0.486272114338214     
  0.896035313464573        6.52615696055246        6.72934240013980     
   4.94900064161788        6.59598800382284        6.62186351898817     
  0.859729416825742        2.46716411870154        6.68197385270617     
   4.98271362567516        2.63957188192549        6.74663371249661     
  0.914461753914659        6.41579276423899        2.45365554000305     
   4.80524640902799        6.64465675704019        2.61424994612671     
  0.822015957836280        2.40997079164162        2.44841056783073     
   4.86507240927534        2.66300338821055        2.73764611914154     
  0.280625416954463        6.64065227416863        4.39025214563116     
   1.16212275299673        4.56389759024601        6.51617988876734     
   6.99596429634007        6.24037022513041        7.27648079189923     
   5.01336106982670        5.86663766233345        4.72719061837007     
   4.47975315741530        4.70544791132922        7.00579341094502     
   2.67073235045588        6.93480401033205        6.22543353956257     
  0.994834654401216        2.39770304131336        4.31244099822583     
  0.430097547743900       0.385867867536599        6.58439230339214     
   6.88117575150776        2.98233397212401        6.12374100928663     
   4.48421323229567        3.00408832977885        4.51177921596436     
   5.28866751396563       0.259715648791262        5.56936457710645     
   2.84799864413280        2.09861442453026        6.84732206563449     
   1.67147047124091        6.48609678356615       0.390498604514870     
   1.18754223659036        4.52475806035371        2.70922099902128     
   6.85952722305575        6.41336102607284        2.18135047178902     
   4.81504183811922        7.30986829480828       0.420478365448450     
   4.58149203302275        4.59332635779648        2.15582880934924     
   2.99666172303982        6.86042872792098        2.85531271432828     
  0.459381694471086        2.62446329120806       0.583895780051516     
  0.737897254377258       0.164840633022452        2.20205599899333     
   6.74616844375458        2.79541664422573        3.05166871383262     
   5.40147435676030        2.23725188304280       0.743043965400100     
   5.25205747984091       0.515189845205622        2.92441416121439     
   3.04255581713221        2.07153829632471        2.24313864826512     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.892939067708     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.849973774898299        1.32650708759388      -0.599465705611177     
  0.721179066732339       0.565148304750886       0.680644825072625     
  0.566841484865248      -0.741745391871008       0.364418964648377     
 -0.651242224318028        2.45964300402599      -0.475284752201847     
 -0.422888897921877      -0.765426620806204      -0.184462255191536     
 -0.512181926513737      -0.602041274064975      -0.343749700610732     
  0.700141024193292       -1.31250242341758       5.669953704623495E-002
  0.430391356955626      -0.175104228554236       3.006251144314228E-002
 -0.922093878376982      -0.255504302877023      -0.996940377957795     
  0.194145115493223      -0.587492646992944       -1.18935445094403     
 -0.232499875977115      -0.360288819879480       -1.28181216990164     
 -0.847712937986529      -8.076714943598014E-002  -1.14403020698475     
 -0.432285399958841      -0.437285152892906       0.910163820673838     
   2.69284595683130      -0.342752903567279       0.121850088356046     
  0.928332419941156       0.217740091980511       0.934501168453585     
  0.112582730674042       -1.32285266550990       -2.00975189490609     
  0.887475830275356       -1.16969849354683        1.46310976148118     
  0.416181255663612      -0.402697137929063      -0.609367655699941     
  0.835434066890375       0.278606590830626      -0.582552294235097     
  0.137507792783346       0.221516429749267       0.156436650876266     
  0.179251625941751      -0.357042580390867       0.943679983755618     
  0.828103204081404      -2.771135275472763E-002 -0.789486776816797     
  0.850116330309444      -0.385110748709470       0.274717536598126     
 -5.090321983176283E-002  0.263005997552363       0.858127752735138     
  0.351261056909228      -0.631806555362769        1.56659345124906     
 -0.622174982743183      -0.716117111610368       0.857066915706808     
  -1.32040342867695       0.430000676139011        2.45879378358576     
  0.439201485001110       0.459498211986715      -8.772519793973838E-004
  -1.02864357694314      -0.550431961254134        1.17337254768157     
  7.855636531008932E-003 -0.307608054831969      -0.553685874234355     
 -0.484294352125735      -0.627254810474256      -0.212108774841897     
 -0.977866477277815      -0.218622059529977      -0.326558305053333     
  8.554582346286529E-002  0.391091818409606      -5.752076462550914E-002
 -0.673739963304335      -0.229573483426177       0.420266026697845     
  0.702532605179159      -0.490543660565300       0.790914846976286     
 -0.766877676358592        3.01903863831449      -0.814747146624116     
  0.854882514144252        1.28871021015544      -0.869773294216323     
 -0.627257863278029        1.16706060353865      -0.834899607318781     
 -0.645108911892931       0.178378340372546      -0.441473992410434     
 -0.825363644173911       0.818335642316123       0.266544939919912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.38862544098482       -6.68432304640114       -12.6814698765516     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.7166261928882       -18.5950699601216        1.09559393920189     
**************************************************
     Configuration num.   1253
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.697355569301440E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02969079141496       0.245120111876292       3.516500844407087E-002
  5.124221094819886E-002   8.03346873342470       0.169601416984631     
 -3.791960706144602E-002 -4.334930990220161E-002   8.06733976490216     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21213491861722        4.68884692744131        4.69844962218550     
   2.85669734087786        4.77036298531914        4.58627365422450     
   7.11639122957174       0.876560453659944        4.43427776001167     
   6.73444838317971        4.31824335671980       0.767393152270801     
   3.18697855125964       0.803051887189660        4.55471881972790     
   2.89976080121486        4.50160920325217       0.540581383072015     
   6.77163890379934       0.433479351218964       0.541034064174924     
   2.75388530378715       0.515442111944249       0.478980390339557     
  0.898573377565658        6.51753948529540        6.71377891938471     
   4.95409251194268        6.59727503975837        6.62403197125840     
  0.857642771377412        2.46629701865929        6.70125333314443     
   4.98791799557712        2.65196773334826        6.74022147619307     
  0.920006523196589        6.42727831120908        2.46542974823440     
   4.83090872021577        6.59666637625863        2.61047716999817     
  0.838096196842262        2.39834760654620        2.46166739817657     
   4.82676754259106        2.67709947948524        2.73274963088542     
  0.289991854796659        6.56701309769515        4.41694518261736     
   1.18903388985603        4.57387320325857        6.49076989560867     
   6.95509579438055        6.28443482795105        7.26233005285067     
   4.96452075417785        5.85862698266063        4.75180182429024     
   4.43739534684584        4.72526256340681        6.98007119553807     
   2.64898131424842        6.88185242208938        6.21736912819520     
   1.01632770188062        2.40265346406128        4.30193079243629     
  0.428187784916400       0.383217299952025        6.58150777070737     
   6.83820145093776        2.94240178973404        6.09841017369351     
   4.43325365041112        3.00864505950504        4.49259452114433     
   5.24913062876837       0.223969087521251        5.51979091650771     
   2.82771106691103        2.06738957478823        6.83489665591553     
   1.61921315020366        6.47133401791634       0.359584901207721     
   1.22690032251833        4.52729973501993        2.71563893873506     
   6.81073728487114        6.41348274242134        2.17953538257532     
   4.84017286821820        7.26124049495405       0.451864482229774     
   4.56779083615643        4.59355059864565        2.18469529367826     
   2.93484665662868        6.89299463106526        2.88533053573263     
  0.462245653793471        2.58648456258523       0.610191581879509     
  0.731090270252309       0.238811340410090        2.15776696527633     
   6.71057241443976        2.85800421330539        3.00624317208870     
   5.41480234740945        2.22322047255643       0.756328222932478     
   5.20237635632905       0.499674986958291        2.88708901430294     
   3.04310840534255        2.05725082615105        2.26528383402486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.982583598015     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.01917049948418        1.06719607803111      -0.512974243893245     
  0.634894524669085       0.801439561675159       0.621142094459384     
  3.656505044380304E-002 -0.728427606910695       0.108391308928868     
 -0.507533927133366        2.23642871582741      -0.287952885036271     
 -0.539713742078163       -1.02260252900087      -0.485655230419013     
 -0.655211507013791      -0.289197674743272      -0.243901146892358     
  0.733269954600498       -1.29848150320045       7.284285720728251E-002
  0.488097235586330      -0.723373560145273       0.334851023023504     
  -1.22942360752258      -0.184613841096444       -1.20034997374662     
 -4.356233737586448E-002 -0.824714159651259       -1.23480301799206     
 -0.402387590791315      -0.349953060739015       -1.44053590571929     
  -1.20261724856717      -0.122354148471607       -1.05633045974234     
 -0.254051201795827       2.989072009650630E-002  0.834782661233436     
   1.13886034466888       0.429203007670025       0.444239736156027     
  0.822994828198576       0.306135018574211       0.561877623642976     
  0.510084787232366       -1.51865307379883       -2.00440447912292     
  0.634670888581146      -0.410488794023063        1.33706947494230     
  2.242967250935293E-002 -0.620053270858386      -0.340665731050921     
   1.07788095132909      -0.108657283814412      -0.634318095449963     
  0.559894701906376       0.177726448999416      -6.638949395600707E-002
  0.331033846353775      -0.735210134529377        1.17906913059285     
   1.07404377291308       0.309412755445654      -0.761920391187070     
  0.530914794336515      -0.444963751962415       0.585363876814364     
 -5.012209749687387E-002  0.164522659096771       0.612366448914225     
  0.755697561931008      -0.358538778190290        1.34821914399240     
 -0.365167857552859      -0.859368868553200        1.04525786781938     
 -0.698052681840633       0.813003971794718        2.35571221399068     
  0.779479519529497       0.626991513734313       4.939601771331963E-002
 -0.670368799786816      -0.405589619890732        1.71108224546416     
 -0.302828797422635      -0.152330576590262      -0.790597362867616     
  7.639586952716926E-002 -0.801321919013919       2.908229937339517E-003
  -1.42352327737253      -2.852315352306019E-003 -0.534139697652155     
  1.127070882881875E-002  0.374543141661421      -0.355079693714260     
  0.425640394145572      -0.560127281794910       8.670692768382895E-002
  0.560784626215313      -8.121428782619469E-002  0.498163812517748     
 -0.870700038623928        1.73210516440651      -0.346826538469651     
   1.01706685800823       0.872473619225380      -0.324942767653574     
 -0.946238966152900        1.45182991962842       -1.02436612138262     
 -8.428233332243873E-002  0.267245524304729      -0.118784062062401     
 -0.937532675312279       0.923668043933385      -2.196554051236929E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.13076194302917       -9.30338181455808       -1.43074701657773     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.9294917454268       -19.9958928349252        1.20731569886867     
**************************************************
     Configuration num.   1254
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.697355569301440E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02311671032151       0.242824508194797       3.531217515693719E-002
  5.115891966788701E-002   8.02664782981055       0.177984439580538     
 -3.786333241196766E-002 -4.328497729411783E-002   8.05536741727761     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.21130498513522        4.69249900606078        4.68781530430283     
   2.84065791731803        4.76412761157631        4.60065752997550     
   7.13244162390213       0.881111542667370        4.43602244387895     
   6.72442793586501        4.31762617203641       0.767033859132094     
   3.18631258856539       0.811141131651820        4.56711428720889     
   2.89381708634789        4.48780239489752       0.528449925487067     
   6.77140152905108       0.431529441005103       0.535259840754202     
   2.75784958037102       0.531157030086623       0.474852560715624     
  0.894252372970521        6.50560435832181        6.69330132859204     
   4.95723564565531        6.59427402150467        6.62262261054676     
  0.854087398134968        2.46155786362071        6.71354934850617     
   4.98938402600728        2.66362845347948        6.72872367347426     
  0.925095194057541        6.43887527409289        2.47876471356488     
   4.86151055031982        6.55220777098635        2.60994533362701     
  0.854215723016268        2.38577574511998        2.47903363746921     
   4.78996571030495        2.68363803840853        2.72189404498293     
  0.307538999205970        6.48252890646196        4.45759882093831     
   1.22030559186310        4.57252334084446        6.45676105212188     
   6.92844911735041        6.32991617700347        7.23796362099327     
   4.92381278092034        5.86117234921548        4.77128673224942     
   4.40136817730529        4.73138037197001        6.97238838988188     
   2.65034161727079        6.83461142947385        6.19677290313125     
   1.04848441083254        2.39937350674866        4.30786372351919     
  0.426904795370198       0.387220632512600        6.58793193284279     
   6.81154604896614        2.89717185908926        6.09515966059137     
   4.38006447967533        3.00151948211899        4.49159568558297     
   5.20101746195096       0.195289802181214        5.50954928430068     
   2.82095975424480        2.04890017568307        6.82383238765108     
   1.55874034448943        6.45238198385123       0.362937446961688     
   1.25918477193645        4.52578801471776        2.71554994164629     
   6.76350609967921        6.40236144111249        2.17928530550822     
   4.84776464881195        7.21235613616112       0.473795900605314     
   4.55663480281041        4.59867354395564        2.21171868365389     
   2.87991416875545        6.92136892709000        2.91822543805551     
  0.471180357233816        2.54967267224357       0.633837504629242     
  0.715065242212226       0.338598925457522        2.10355249970904     
   6.68647780127529        2.93764718823669        2.95677287757097     
   5.42117890787574        2.22692359375906       0.757283135573300     
   5.14959460477417       0.483077302276232        2.84514176539757     
   3.02604421690147        2.05449988427043        2.29003515760969     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.968274151805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.18110908353609       0.648591666009120      -0.429979419559334     
  0.584166082034659       0.912664688305037       0.421917027115983     
 -0.468149855382787      -0.740018425565163       7.858972869783451E-002
 -0.328159054340133        1.88092110731344      -9.018731576741175E-002
 -0.715924981824229       -1.17558640221305      -0.749229915054770     
 -0.833730295948126      -5.788461537138874E-002 -1.564141949489377E-002
  0.634629716929778       -1.10523671596871       4.322933216376971E-002
  0.465165711940539       -1.10406941538619       0.604215372966682     
  -1.12545487687224      -8.935674924032522E-002  -1.19862139901360     
 -0.358552512273962       -1.09400263846201       -1.10045798159153     
 -0.426067889266447      -0.311270631108318       -1.48601228445307     
  -1.55308364030935      -0.194347734614350      -0.978241788134489     
 -1.630729844926291E-002  0.364274444833052       0.628344883236554     
 -0.100537052217031        1.07804358976258       0.724140075910076     
  0.748371647101904       0.560807065885719       0.120063129114007     
  0.848530072241689       -1.49209820619127       -1.69001701914537     
  0.399822662572057       0.466530955580447        1.26323322259592     
 -0.393109430496577      -0.727182961180292       9.784997437028197E-003
   1.01511407691093      -0.418204362755998      -0.695730846663010     
  0.969734032578640       9.841126332770768E-002 -0.172916339018985     
  0.638198579178758      -0.852558947661708        1.17685539588650     
   1.04343987073734       0.531614571835050      -0.469115733888952     
  0.126824460373833      -0.514081632285172       0.779073852123171     
 -2.722127267155118E-002 -3.154887192190987E-002  0.300939982112923     
   1.05711275634001      -8.457033619838704E-002   1.01161508155631     
  1.476538866071858E-002 -0.957216561018409        1.03986348671592     
  0.116029392126529        1.23477238467253        2.05773052301600     
  0.935687229577165       0.731714295549083       0.142867315315554     
 -0.411679052009137      -0.257421280299004        1.65123375969861     
 -0.570426166781647       9.881719801917863E-003 -0.907133808102387     
  0.843700222446661      -0.851084227601962       0.155823711009621     
  -1.60204611875014       0.155434434688446      -0.756178484925163     
 -9.499811249094729E-002  0.504082094724898      -0.650148403453907     
  0.847306190389559      -0.741161009343168      -0.136420275454418     
  0.415278198673913       0.393774639638396       0.196893997733921     
 -0.906103668493009       0.226851203978467       0.282458157920579     
   1.03554527081542       0.416702137525236       0.183964428065238     
  -1.14809212989804        1.47605594759765       -1.16458428411616     
  0.436164025518782       0.142026621643287       0.147876504772992     
 -0.897066627105812       0.940919989285177      -0.340981192260267     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.14427657334563       -8.78796914784404        6.19430751993179     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9933977855665       -21.7056387225795       -1.06391562589151     
**************************************************
     Configuration num.   1255
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.697355569301440E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01766630602214       0.238641438918567       3.200894518653179E-002
  5.109246856693542E-002   8.01912949539416       0.181789790071399     
 -3.780812002249622E-002 -4.322185905088761E-002   8.04362106388414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.20996328540378        4.69631525616952        4.67124199992798     
   2.82662026226735        4.75823693435849        4.61096654587833     
   7.14681694114485       0.882224546418262        4.43412575890233     
   6.71457551102677        4.31902495613141       0.760468078185777     
   3.18390204308061       0.816281573265414        4.57554658366827     
   2.88610482109869        4.47327406158233       0.512790117395501     
   6.77383980544593       0.425586254677344       0.527608278244428     
   2.76220810855282       0.543771598704055       0.472410671438948     
  0.886082248469485        6.49298166818649        6.66394106970227     
   4.96144397482484        6.58334459210272        6.61401264097676     
  0.851276820792434        2.45445690636432        6.71666606299945     
   4.98379835427465        2.67283920536741        6.70938438953813     
  0.928788370713929        6.44962857533109        2.49077737011402     
   4.89276313921772        6.51106962575524        2.60515512353676     
  0.873898953295586        2.37672919598718        2.49392059841281     
   4.75676102569011        2.68585669259342        2.69675015972326     
  0.330207052492989        6.40317102899733        4.50552798714782     
   1.24130496674391        4.55818411106804        6.41780815164165     
   6.91560882916661        6.36970236025911        7.20320946466443     
   4.89573571777750        5.87359205645918        4.77573178163736     
   4.37592675021804        4.72175660547394        6.97572690662877     
   2.67129735649455        6.79620921939790        6.16406105341325     
   1.08007322954530        2.39152820085845        4.32827146049502     
  0.421998490446502       0.397599751568100        6.59895977006231     
   6.80705714167171        2.85241005613497        6.10517433773270     
   4.33583432332372        2.97591221288108        4.50050072138234     
   5.15850963798946       0.185354178375987        5.53099969523416     
   2.82636992109237        2.04625222206214        6.81187617981352     
   1.49915707800154        6.42971617105911       0.401185920973165     
   1.28424525133719        4.52195129744049        2.70040854859632     
   6.72598771819236        6.37526630953163        2.17078128190944     
   4.83584395809179        7.16231080722455       0.479883261005490     
   4.55018334204293        4.60816227097011        2.22869498785271     
   2.84376446000943        6.93968969484672        2.94414051772807     
  0.482234628130075        2.52148806511275       0.655211508826494     
  0.693629353514803       0.433243151661910        2.05070361207301     
   6.67415713090961        3.02189288712844        2.90552675275260     
   5.41463095118658        2.25015025167972       0.736013819245277     
   5.09931213557156       0.467366873931706        2.80196566866130     
   2.99595233939902        2.06457153265979        2.31244333150903     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.909905457978     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.37248498975756       0.122575879205164      -0.351513541091057     
  0.643821920902403       0.906182243284739       8.702773407780676E-002
 -0.853419613779790      -0.672304219903814       0.193304220905342     
 -0.125103234769808        1.57837753328087       2.039351507641243E-002
 -0.837482048718375       -1.31107341128043      -0.947998995744900     
  -1.05475482126834       0.145399646829482       0.315936085928669     
  0.360964446438941      -0.844931262395929      -2.596881257974206E-002
  0.427244080539981       -1.39796082586114       0.809163227164595     
 -0.717095409398317      -5.803343486159954E-002 -0.729261900859643     
 -0.705329056733475       -1.24353520578545      -0.916494489629642     
 -0.372395373211358      -0.263795686759918       -1.46038944896945     
  -1.68888986634697      -0.296077754153564       -1.01275075446500     
  0.238996510767633       0.380578413028664       0.374815493598634     
  -1.18489642475003        1.57710396043560       0.980062182092374     
  0.641314961179855        1.05493842775458      -0.127287325778761     
   1.14952350096257       -1.33445668101995       -1.11974340406697     
  0.280034542087849        1.29217610465688        1.18288760218703     
 -0.720725012162093      -0.730859260489905       0.407273644758924     
  0.844485568434364      -0.633980087750105      -0.709783988220347     
   1.29533907431234      -4.229860161036458E-002 -0.220115867489445     
   1.02042057608035      -0.765188806346081       0.911706970511883     
  0.702384406370995       0.643210127632536      -6.227687046117407E-003
 -0.273310159604060      -0.587021847989639       0.729707466510393     
  6.994681160432580E-002 -0.240676315354650       2.195807946454108E-003
   1.10035487281295       0.142654893160711       0.719019669537550     
  0.428492289716817      -0.891303274733209       0.876061595624454     
  0.806414792436686        1.55618708673891        1.72927263761973     
  0.869181601426977       0.774308271734558       0.287854848695511     
 -0.281245567167048      -9.297387907465435E-002  0.803773010051125     
 -0.724470562709083       4.296846609146995E-002 -0.807463293591395     
   1.71935177309031      -0.733263410089426       0.247294146207851     
  -1.52692328548747       0.307134647417853      -0.855552661503595     
 -0.231697188173569       0.564664981408598      -0.864360794505467     
  0.780126723592418      -0.773320750890828      -0.251960642755704     
  0.333523532269312       0.834777125429556      -0.179983636895528     
 -0.883156736750046       -1.03309150713331       0.901773259355509     
  0.868119770031985      -5.763623869053100E-002  0.552042541135874     
  -1.19440995182200        1.20216688331812       -1.19242736939320     
  0.860016141990283      -1.594852712700518E-002  0.287495802915029     
 -0.679860786757433       0.867142948416554      -0.654784786257237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.68126570700474       -3.26602561294868        9.27638738052354     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8846224396185       -22.7688900748106       -4.23682218287333     
**************************************************
     Configuration num.   1256
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.697355569301440E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95629270835560      -3.473807120966840E-002  0.141774687632504     
  5.153151757326269E-002   7.95921614704957       4.510025514004860E-003
 -3.770892036060493E-002 -4.310845500400535E-002   8.02251648388496     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02393115168401        4.00935175359969        4.14808537643961     
   3.25554356099479        4.19499259433329        4.32148364922346     
   6.83701773449780      -3.549054476733175E-002   4.20710969219437     
   6.33810439376934        3.84364323625536       0.528236438503412     
   3.02907438115237        7.91328799706685        4.41643123389076     
   2.63232377321214        3.76226048155600        8.01269891714416     
   6.78889392978873        7.65986529984809        8.14206202023811     
   2.60864268904097        7.78692952967989       0.132994978829722     
  0.728329014207348        5.80883221124013        5.96157539140610     
   4.89578520833431        5.79004139201955        6.39359851681064     
  0.763874326376424        1.83600812912351        6.05063329982464     
   4.84928919935079        1.81494220512122        6.41440839115644     
   1.00031666313096        5.89247646698531        2.10467121692254     
   4.58607856392499        5.97255862949368        2.32105919353700     
  0.807724964028496        1.79307274051264        2.01421141450898     
   4.79796702891825        1.65072002233269        2.28888874607612     
  0.419275973014518        6.10452793446705        4.04085310920167     
   1.11220022954841        3.64053783417422        5.66960085403379     
   6.69403279274219        5.54895726796221        6.73656180831318     
   5.30528691481663        5.66559212507049        4.59153263887887     
   4.49250356008589        3.77023251627419        6.77448376483831     
   3.01475437084303        6.16480039182126        5.99301027486807     
   1.05419493210874        1.29893408676765        4.07382710667778     
  0.493786372179225        7.70680932528774        6.24276563471367     
   6.89150590729217        2.28141375042094        5.78007417856652     
   4.60082434375390        2.32494240107302        4.20538896298739     
   5.36387604184395        7.89974087319359        6.08230331479783     
   2.77810660489275        1.42564603154776        6.60236712581354     
   1.20063383284875        5.61920748457489        7.83947691266657     
   1.10219724382243        3.96291819827588        2.60884841295207     
   7.19680031018316        5.43592102073706        2.02604090389763     
   4.72922160635937        6.29216778881215       0.311103802453335     
   4.25734761438900        3.99887729912750        1.85919307154223     
   2.70972432327039        6.41811024533499        2.72624555610698     
  0.502719560313018        2.32894070728456        8.02906777212264     
  0.581873567611563        7.61314247554553        1.40366606369343     
   6.77797409477618        2.16598925832876        2.34857158942668     
   5.23629059383271        1.52574718721872       0.436546987375811     
   5.02829604126389        7.73933945192790        2.83460160529081     
   2.77927073279738        1.52213199526361        1.71377994465688     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.159442209304     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.743098471413318      -0.801235419197467       3.936000872071084E-002
  -1.95453368541187       -1.33800212325338      -0.784239597269091     
  0.641967436817780       8.779861649097051E-002  0.907850812068148     
   1.66811052156657      -3.558417971757825E-002 -0.970792112725666     
 -8.837413930741644E-002   1.29046208601528       0.337358615505010     
  -1.92418476974848      -0.619861138690958        1.33348307789238     
 -0.710181328727472      -0.773337577991283      -0.134866485332226     
  0.740777562670408       -1.03167146669005      -0.275423710175198     
  0.646741727831279      -0.636506398732212        1.05546391619393     
 -5.945582706011618E-002   1.44722860070295       0.976667351538793     
 -0.245643630355409      -0.114614387231138       0.221030140766948     
  0.586242294563530       0.155971492863087      -0.838634308575902     
 -0.906192075736898       -1.83805615676552       0.238050304796071     
   1.05364914114831      -0.598107420462790       -1.24277048393224     
  0.569746070935960        1.09864055902741       0.390257212249169     
 -0.512065119844148        2.21764918363196      -0.239244349395155     
 -4.616480157451432E-003  0.286486853035756        1.81017254397943     
   1.21506496137139        2.29529969421610      -0.282736056302984     
  0.866480400142124      -0.656417038703376       0.208687878245229     
 -0.711357726188196      -0.895298122457204       -2.27722773761330     
  0.430074799741232      -0.277434899196555      -0.932608622832474     
 -0.119410741499551      -0.556628571149185      -0.570714444245497     
 -0.228226171361603       6.506297536500659E-002 -1.317418204841426E-002
  0.310502439385478        1.49198799358464       0.247700489866240     
 -0.595682996119009       -1.28272094185561       0.687205482896934     
 -0.404586481031187      -0.831139797301323      -0.166173842551542     
 -0.749893850102690       0.479139677453434      -0.406894895357665     
 -0.177769514485786       0.739687607743181       -1.11369640621470     
  0.509699685678392      -0.558408500522277       0.628411475215975     
   1.35683389291318      -0.284943676407177      -0.343845161600922     
  -3.23604938884301       1.272414502228918E-002 -0.658758678223359     
 -0.446733436034420      -1.345200239202231E-002 -0.126278480156323     
  0.643104851141793        1.04474552313697       0.912038596901073     
  0.890373089062659      -0.868680853172634      -0.461136811508572     
  3.253332313511630E-002 -0.650671660815632      -0.258379930882126     
  0.695397674439676        2.00661827876946        1.41833704276769     
  0.878163804717718      -0.313015551020178        1.12946179665182     
 -0.685664481710768       0.238015449275315      -0.885477611803842     
  4.881154483450207E-002 -0.312002147864433      -0.100741475992587     
 -0.779928989115374       0.332032871239381       0.544097084801317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.6765083276564        32.8781510021314        31.3873955716757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.0061214717659       -3.62333120011146       -8.58070265454107     
**************************************************
     Configuration num.   1257
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.697355569301440E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95719065464061      -4.306185531481212E-002  0.161729341278222     
  5.167600803414994E-002   7.96411783996093      -1.965454202129101E-002
 -3.766448739152607E-002 -4.305765968472756E-002   8.01306343607627     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02079824269373        3.98631807583253        4.16298708663541     
   3.26725105222701        4.19471050981964        4.29406576336035     
   6.83180156151326      -3.404482860996373E-002   4.22886791608093     
   6.33003036922355        3.85022440022502       0.542844952717759     
   3.02382090793588        7.92129400179176        4.37807458118884     
   2.60256828057424        3.74631193769619        8.00370934082425     
   6.81691663718019        7.68599339753615       0.120583183332918     
   2.62040525702576        7.79401604320303       0.115160743969731     
  0.736071592494474        5.81876861134894        5.93089204181728     
   4.88660043311445        5.79369008521075        6.37470717925218     
  0.777288872085997        1.84004865940173        6.01856633324471     
   4.83882465189358        1.79666143138218        6.42276392332883     
   1.00181166392911        5.88791392808648        2.08812718865740     
   4.58163984437608        5.93291608168161        2.30806581539671     
  0.830218459462778        1.77985871148090        1.99588939979469     
   4.81153725580395        1.65301985374101        2.29252412359220     
  0.464404259218227        6.07083804266551        3.99046033280268     
   1.16435745799742        3.64693498554617        5.65291850850798     
   6.62129727104617        5.51767619691359        6.71545284007258     
   5.30994516570201        5.65960324643343        4.58775550954261     
   4.52524355012397        3.76844704931821        6.79270342289524     
   3.03208667005663        6.11869637203445        5.97444817347759     
   1.08375651525576        1.33020985373428        4.05652518975810     
  0.550569206766191        7.78557456599564        6.22695334770141     
   6.91717517222177        2.22290648327981        5.75614452000259     
   4.59541040851318        2.32838285325316        4.23367906269480     
   5.31006521160296      -3.939085939002146E-002   6.12616475864014     
   2.81785371789743        1.39904623241125        6.54293994279848     
   1.24092857200902        5.60726588407718        7.82744784469430     
   1.08225854549247        3.94474029201097        2.52345390467877     
   7.20814588583787        5.36197489856373        1.97413923200951     
   4.73219595912765        6.32362630066843       0.275288832085259     
   4.20238526809391        3.94193357961895        1.91496498745204     
   2.70013312313151        6.36896076156729        2.68285555121122     
  0.506886273249285        2.31923453788180        7.98335330072823     
  0.612137372335067        7.65624133602307        1.37773577582983     
   6.85636799662462        2.18976716141022        2.37146718987505     
   5.21191479433153        1.55514292100679       0.487692432516428     
   5.11805838837928        7.72472391391705        2.83390958782797     
   2.73154221057013        1.54876467036278        1.70504174551949     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.254520365757     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.771638790310367      -0.728809197095886      -6.604228594982935E-002
  -2.01919315776267       -1.32207137787331      -0.610196516353691     
  0.927152446669779       0.110204013490265        1.05247685451077     
   1.46017327905858      -0.357917653497194       -1.14407726647550     
 -2.383552247327230E-002  0.882208249900301       0.353235333507680     
  -1.38871607725704      -0.591622031584729        1.18344575008609     
 -0.597902966570772      -0.575930730650275      -5.502838130480169E-002
  0.815682649121367       -1.09716011602959      -0.491794452529569     
  0.692814230568096      -0.540950288459666        1.18472192508454     
 -0.709950657166542        1.27634091797699        1.02607222199532     
 -4.299259694658859E-002 -3.045867814939511E-002  0.321828736177376     
  0.655326014679404       0.766961729224909      -0.732089733657818     
  -1.36995121635505       -1.88097888985698      -1.646940204391835E-002
   1.23812622459000      -0.352344747569986       -1.18843554427440     
  0.215756269381124        1.40148519375291       0.469756834322049     
 -0.592565830510201        2.01902097001005       0.656961813007989     
 -0.284917543297059       0.603203200057938        1.45471604350992     
  0.791215833457032        1.85019653717809      -0.227294819161733     
   2.56155428989165      -0.442347891730882       0.435426251468748     
 -0.586206346530229      -0.829304723834848       -2.37522801947070     
  8.597934500645925E-002 -0.371288623917212      -0.906118269782175     
 -0.422712795311780      -4.973613528679065E-002 -0.810578132303780     
 -0.211922509363015      -8.541390655784654E-002  7.655683874093823E-002
  3.948189891847070E-002  0.635415153608567       0.181148748836222     
 -0.629596436733742       -1.03680133104188       0.616486961385907     
 -0.145707033656048       -1.11497544148087      -0.374287110261862     
 -0.612885561397427      -5.501818610459487E-002 -0.661287820134051     
 -0.406105747278258       0.744122105420466      -0.827071476358929     
  0.168457890091542      -0.185554439935726       0.918306741629348     
   1.50082558956646      -0.251426060181656      -0.145308271272081     
  -2.71806598887957       0.788686829450981      -0.287512430722209     
 -0.546416401240420      -0.149996897169507       0.126149024198031     
   1.00067583447201       0.697746285303838       0.456326332916571     
  0.955152370482247      -0.252613989102199      -0.241493755890376     
  4.953196967549631E-002 -0.641067043554891      -0.423718025784817     
  0.314106814115902        1.41479031726343        1.49123933307743     
  0.365412730969147      -0.565002987808408        1.02775928897525     
 -0.348626809103893      -0.226629625353837       -1.45151141457091     
 -0.497052808199735       0.492340699100740      -0.460469206643745     
 -0.438972729035093       5.800103844513112E-002  0.472875824778880     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   50.3866120914022        27.9596625884999        31.9201602152713     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.7062291831166        1.88372031357152       -4.74233330340824     
**************************************************
     Configuration num.   1258
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.765476068007601E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95840875460733      -4.722895348781633E-002  0.183678264333540     
  5.183229033038558E-002   7.96918605521013      -4.611534111664897E-002
 -3.763058435590492E-002 -4.301890207852082E-002   8.00585061588474     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.01901676438110        3.96493019580669        4.18004729308550     
   3.27722546053434        4.19416514096189        4.26765155291158     
   6.82881309583541      -2.828994678635643E-002   4.25593159896199     
   6.32453604433182        3.85941374649267       0.556087217042725     
   2.96801867719020      -3.646075681013695E-002   4.38566706522255     
   2.56917078162151        3.72971598202940        7.99905793537915     
   6.80730161820407        7.67135698220847       0.121621132341952     
   2.63231154048706        7.80109410368947       9.671612054285326E-002
  0.747647233700264        5.82626158881561        5.90665101536473     
   4.87487832453759        5.80454705729454        6.36095786486798     
  0.790487450009579        1.84711414749104        5.99006301449813     
   4.83215657466450        1.78554039779753        6.43039787006120     
  0.998277643973333        5.87645817770445        2.07230975593142     
   4.58232104075563        5.89390443627338        2.29214038834952     
  0.851856891653480        1.77519509452920        1.97972251830126     
   4.82089376900796        1.66857203010506        2.30231200347522     
  0.509362450068083        6.04273405912177        3.96571125962206     
   1.23008665954249        3.67936305641148        5.63341786968809     
   6.58265820367680        5.48265716766788        6.70695008942665     
   5.29853124913138        5.64702847660286        4.54239606710735     
   4.55841575218942        3.75945101091290        6.79676837317450     
   3.04125630571283        6.07221152275424        5.94645626747317     
   1.10703902116190        1.35731990522617        4.03381993147374     
  0.605952673941096        7.87779270695042        6.21593200889840     
   6.93514754805634        2.15811688603573        5.74604289335528     
   4.58302261163034        2.32217373384442        4.25464653989872     
   5.29760360576153      -1.554350243698943E-002   6.17339611706116     
   2.84941071915869        1.38954278284074        6.48004319487493     
   1.27943155382027        5.60369916741122        7.82417968979711     
   1.08331560964837        3.93001574031758        2.43817867746861     
   7.17659983111363        5.30207884939787        1.92247855978573     
   4.72665820787370        6.35664344398811       0.246137052866515     
   4.16658622997984        3.90506381721077        1.97704489982164     
   2.70594358145832        6.31928634450293        2.63736534724339     
  0.515360437072614        2.30058879118056        7.93892656971683     
  0.641836597500140        7.72287165728647        1.36702003925734     
   6.93341001352033        2.21038028665534        2.41170837619065     
   5.18668209604222        1.58269039546504       0.522921563739218     
   5.19645702909855        7.71499369217564        2.81996450845753     
   2.68822292642652        1.57769199280401        1.70908262677459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.373425727717     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.800639652561106      -0.619755888158564      -9.182898957615979E-002
  -2.13620232169928       -1.30833876800047      -0.323671296489740     
   1.21644207720258       0.141794413381699        1.13503217633209     
   1.21501593507086       -1.00270286007686       -1.56680968751757     
 -4.419635043501211E-002  0.611420752282772       0.344816152387313     
 -0.836619970597054      -0.567996794757549       0.964628998804354     
 -0.370976515181263      -0.326176016564390       8.742532445164546E-002
  0.775312619753556      -0.967732622124751      -0.660934456676460     
  0.745958265933136      -0.450813548620113        1.32678043247589     
 -0.879273978372480       0.896506001297942       0.559872181080914     
  0.262976923750347       0.320345135825774       0.355338117074206     
  0.677167565499850        1.37445381885844      -0.629041437291749     
  -1.69088322550475       -1.71119655111287      -0.275820501193842     
   1.49387973493201       7.458095511374933E-002  -1.07690325630706     
 -0.295993199816160        1.59440185170273       0.636756394778049     
 -0.643758363596023        1.80366270190194        1.30752559183915     
 -0.559758968937329       0.777621787301436       0.858233953540321     
  0.185606690165107        1.02168688364095      -8.060455662630693E-002
   3.38101517131336      -0.138661421581122       0.421933715269367     
 -0.418015486478734      -0.680761359237744       -1.80410568807415     
 -0.317705414232354      -0.494659791217512      -0.799590647548276     
 -0.664313480570129       0.459190328625833      -0.855048001028384     
 -0.168800726393504      -0.196062013277451       0.207755663043595     
 -0.212365965481161      -0.292835731406780       0.133742132472833     
 -0.631724567790203      -0.613771720226353       0.471390133378086     
  0.168191248199348       -1.39027547189637      -0.496888027886775     
 -0.409781834891844      -0.571675655810651      -0.885003243939164     
 -0.565883484898559       0.637192970527227      -0.445582548551790     
 -0.119704917439314       0.207377031643470        1.18495486581930     
   1.42376310444997      -7.630170791288766E-002 -1.234980794100127E-002
  -1.65932344589092        1.73090832178012       0.486004419721585     
 -0.588696243825917      -0.246148775931314       0.369900686552526     
   1.24618923197566       0.391684409375218      -5.672806882274040E-002
  0.780582338086983       0.186135414299628      -0.166520337821682     
  4.307927607738789E-002 -0.481080569937728      -0.452406271360479     
 -8.409770591309594E-002  0.560466243155452        1.41613065128195     
 -0.423847544865430      -0.712787589410818       0.853294392363372     
 -5.001918037138586E-002 -0.565549182096885       -1.81854772354096     
  -1.01409196341942       0.880919860969638      -0.882423944099408     
  0.384278220402564      -0.254037106749586       0.261701088630884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   57.6858110832408        26.1476708435337        32.0654304756688     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5066245540865        7.55923948680481       -3.53187873771948     
**************************************************
     Configuration num.   1259
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.765476068007601E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96041282951580      -5.085867749704592E-002  0.205396258613181     
  5.198903726350768E-002   7.97497528288138      -7.167476796390765E-002
 -3.760673562936130E-002 -4.299163845641263E-002   8.00077683493439     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.02057494494607        3.94231400439347        4.19883231718585     
   3.28391135431891        4.19180432202777        4.24318094209190     
   6.82728243783012      -2.345211923254692E-002   4.28817666559280     
   6.32161428516465        3.86687190028171       0.568991536536551     
   2.96303022854958      -2.815550578295871E-002   4.37501055812141     
   2.53335056417050        3.71093777356374        7.99942141399679     
   6.79704546753386        7.65820132828841       0.124533659677822     
   2.64392998795300        7.80811950072603       7.948399212279564E-002
  0.763379383906386        5.83185775363261        5.89122216374709     
   4.86034295395293        5.82080648779638        6.35270940122588     
  0.804605799482277        1.85650014309065        5.96564432634046     
   4.82787497825501        1.78139961861943        6.43817840339414     
  0.988823228285398        5.85847572948342        2.05576265577063     
   4.59320859926243        5.85662485541240        2.27647099945223     
  0.873840050475330        1.77768131882359        1.96537745089190     
   4.82613997857187        1.69324484738871        2.31536388917709     
  0.550302848992470        6.02662994163741        3.96690503568746     
   1.29917954640333        3.72733584983961        5.62022043524476     
   6.59195415178526        5.44792196742484        6.70757131500540     
   5.27824007375582        5.62878990570976        4.46465059765903     
   4.58711987195348        3.74324625783707        6.79154818029422     
   3.03619538153315        6.03416991204128        5.90826347280373     
   1.12860029653272        1.37698236675486        4.01280802918868     
  0.601934386058233      -1.098733910418733E-002   6.27902440775591     
   6.94273504808188        2.09208843818804        5.74764425478688     
   4.57512905306145        2.30146577658541        4.27003136008929     
   5.27752956841578       4.893748326128497E-003   6.20932090272886     
   2.87673553487518        1.39122539682520        6.42042413168790     
   1.31366123974101        5.60798466201059        7.83146506856087     
   1.10321712368080        3.91958935030119        2.35368780733721     
   7.11974256817549        5.26822950579819        1.87748452998685     
   4.71606486605657        6.38631737429142       0.224933585266332     
   4.14925087420779        3.88951908533070        2.03777709324822     
   2.73164750040973        6.27166739411280        2.59131626216414     
  0.523050448434136        2.27506593907553        7.89672636092452     
  0.666790048915488        7.79957986124763        1.38059245244427     
   7.00320961320282        2.22150135705753        2.46367446719406     
   5.16034795238057        1.60022195590494       0.534621655869422     
   5.25020986021539        7.71245574608256        2.78642497814923     
   2.65762735434245        1.60579253596834        1.72117961665134     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.434132150272     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.810125638142092      -0.433677268576492      -3.052785240173975E-002
  -2.26184413500124       -1.29882344109963       6.943840351097082E-002
   1.35875231463040       0.107977751869914        1.01367386917848     
  0.934370479395593       -1.87870398468040       -2.25918932877088     
 -6.904439651538594E-002  0.382931714374730       0.258591953832502     
 -0.340363288268795      -0.489203682879539       0.713476033439070     
 -7.926218203469243E-002 -7.406523035057724E-002  0.254738674568528     
  0.633650746951208      -0.776543398745025      -0.699893333847501     
  0.804864627219815      -0.424006308044082        1.51305118427074     
 -0.290608025530375       0.324825486130613      -9.994758583070212E-002
  0.508414976325295       0.733021591168285       0.347748190750471     
  0.702392842002280        1.83741262780042      -0.575712576780269     
  -1.42589883520577       -1.25459662880461      -0.447338640689780     
   1.69576454075670       0.584875058890266      -0.907885760248127     
 -0.932212152693744        1.74678693698717       0.879393916203820     
 -0.608697269428046        1.48471477521532        1.52803681066121     
 -0.816870435687582       0.822256033652335       0.387468222298799     
 -0.447895707361278       0.209548352205683       7.810512884526941E-002
   2.86102875755880       0.317189092909365       0.144633771255341     
 -0.197286311237952      -0.506299160353496      -0.841713224729703     
 -0.639388056259702      -0.583859937032647      -0.662527992157332     
 -0.605430129397097       0.888490249725119      -0.693356035148019     
 -0.173035566707085      -0.205673530318806       0.451111068310562     
 -0.415347156586203       -1.25034948358428       0.120366564419329     
 -0.557574326454162      -0.138246263726885       0.322050571763864     
  0.409364423199484       -1.52365010883644      -0.589810851706261     
 -0.201274764046693      -0.992641520457597      -0.994944200558073     
 -0.703753356309189       0.511749388863797      -4.625717537299612E-002
 -0.376153998893604       0.553715971733554        1.13397010679068     
   1.13971640683289       1.067149011263929E-002  9.164090657577749E-002
 -0.671808832270713        2.60793786318131        1.45340943438246     
 -0.552300385877839      -0.343480716596076       0.517183690564221     
   1.44901859063289       0.126023562401411      -0.649990514552467     
  0.399673238305266       0.437167126008892      -0.165001123896247     
  4.261915890477463E-002 -0.235834913532477      -0.425310303067704     
 -0.435257742036456      -0.290688632415300        1.09454419228837     
  -1.22230410904033      -0.718028589286773       0.632855976773472     
  0.142745641108602      -0.731670426824651       -1.77143309133132     
  -1.27328843077808       0.971853440590878       -1.11151860300363     
   1.41186133468126      -0.509230183124641      -3.260035967515534E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   55.6186200709103        28.8103566592957        32.0193941185037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2864793975141        12.5506970979906       -5.76657290360730     
**************************************************
     Configuration num.   1260
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.765476068007601E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95705202060501       0.193060317745619       0.254711580414207     
  5.460057131834876E-002   8.24659031455397      -0.254344190377219     
 -3.776280716199889E-002 -4.317005784832674E-002   8.03398082038578     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04073705290234        4.15844853529440        4.54601131719912     
   2.87692539921523        4.01507018874232        3.83950149840418     
   7.00610127051589       0.196749698046513        4.42504232235599     
   6.72400867864466        3.92643173655080        7.98747004559850     
   2.96878714664745        8.25707583260754        3.77877851039301     
   2.59299980173359        3.84879907133320       0.168561575025175     
   6.82332347328953        8.03525550250355       0.218014030039114     
   2.99247891683310        8.02697347944062      -6.881109557633856E-002
  0.814688310911623        6.20694729814794        5.92800115114573     
   4.86217836417409        6.11604182169672        6.02424501285386     
  0.806132336413732        1.74998727441107        6.41504177449250     
   4.69929629277390        1.87604345880094        6.15634695288407     
  0.913515924804565        6.09616602664615        2.11062257702991     
   4.86529259417340        6.06037726363587        2.21766816693186     
  0.674086708758283        1.98413692585036        2.31728508797618     
   4.77029482327294        2.06231004732919        2.04007703020885     
  0.494840588251505        6.31467977908846        4.08801505547946     
   1.01759254071750        3.55719598277151        6.02303435848414     
   6.94009161901162        5.70545870195503        6.47333590410212     
   5.37440680973429        5.94078687350341        4.06317358429013     
   4.79875026550429        3.96231344054862        6.50702308317004     
   2.72758114580612        6.40714868561377        5.77216274758637     
   1.03142497652829        1.27002456952040        4.41377993963055     
  0.448761359348179        7.90247366420981        6.58994007608884     
   6.82984542201076        2.26706614330508        6.00043443403980     
   4.21934539600303        2.22608728527568        4.20873515489615     
   5.11900650777912       0.123314325947374        5.81054941261246     
   2.68666005834753        1.44703447315990        6.48394466639196     
   1.48577452180651        5.94678913448777       0.360564095259946     
  0.913772522672027        4.17225606936894        2.58720781376462     
   6.57320981277200        5.73963845185581        1.53193941887245     
   4.61878169743736        6.76704299761417        7.93174537883994     
   4.21999222569788        4.04733079741799        1.67587745063534     
   3.12945121859511        6.33980633549413        2.55271320012581     
  0.436828467004627        2.36309988865284       0.244861024312505     
  0.615458060962582        8.03430866687754        1.72899950546947     
   6.65169126919072        2.17538512525931        2.88559311311993     
   5.13580198719202        1.74655602581595       0.158494849522189     
   5.05703606476633       0.118132185041671        2.27683269403540     
   2.57283078700618        1.69412640080204        2.04713296942506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.344493215263     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.727919022718449       0.224119701571403      -0.817076466436280     
  0.593846403588660       0.612080358872019        1.38349074939606     
  -1.45847630898884       6.454773112480996E-002 -0.594858404669205     
  -2.05464633239450       0.891080603733908        1.07467329237332     
   1.08281383327143       0.551919160945697        1.04777326312184     
  8.939016180888261E-002  3.613333691925380E-002  -1.33337646091241     
  -2.01645222278424      -0.414295944601772        1.61476576252427     
  -2.09540176578442       0.803074505396568       0.535192469298143     
   1.31117184594356       -2.03296045664729        1.00353048717800     
 -0.397964996209555       0.198362227162074       0.111028446871098     
 -0.414920557606418      -0.823826922198359       -1.85815268123671     
  0.698836151370859        2.11566849254717       0.607878325564173     
 -0.744400394319980       0.607529763083932       0.357479061170827     
   2.00083547173614       8.640782710170968E-004  -1.77392955757506     
 -0.217636610917480       -1.10339529310989       -1.02042432398361     
  9.211265380163740E-002 -0.758491006298393       0.755277413642623     
  9.744204011504702E-002 -0.166058454245635       -2.04136085531469     
  0.430609901713884        1.49258293916464      -0.430529590316823     
  9.291948711535779E-002  0.879141840919440      -0.137746180557071     
 -6.312395683859420E-002 -0.786651303106197       0.853999824699991     
  -1.29772691690815      -0.307464261634596      -0.517559256294939     
  0.480900071761123      -0.131168171867985      -0.256573491177509     
 -0.403387768792589       0.815614159248881      -0.230670400427840     
   1.21918775064589        2.92237850315458       -1.10399466400475     
  0.128329638688725      -0.499960629271352       0.344160484184916     
  0.182456141080858       5.889920232644668E-002 -0.306080274868712     
 -0.595461013473355       -1.33266011766917       9.028750516825124E-002
  0.424827750123920       0.226463761742129       0.924140316788404     
  8.045608287468936E-002  -1.05165263897306       -1.17439556289986     
  0.570156351422645       -1.28456886889258      -0.251709914770875     
   1.02880571644955       0.489402265636253       0.460787362157173     
   1.32183815215655       -1.74226270481684      -0.405030733454898     
  0.638746372983468      -0.845920721787930        1.09351361172933     
  -2.37866738740215      -0.246200015148010       0.369606368227089     
   1.31526478950249       -1.12516865649414       0.170274142054134     
 -0.160188588114746      -0.297814920397762       0.679444324488098     
   2.19398232303595       0.975737804682653       0.201975490941923     
 -0.132116795925371       8.617402100301952E-002 -0.204069452469215     
 -0.617655521202335       0.223192338835578       0.965349440961540     
 -0.269932144030354       0.685138038714037      -0.197915461107981     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.9650453900618       -19.3879754552976        4.16403478363159     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.2537534743701        27.6268402249765       -8.83442810324702     
**************************************************
     Configuration num.   1261
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.765476068007601E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95585692112000       0.205803202147319       0.244296970324899     
  5.461146477408957E-002   8.25441812268890      -0.245811928371963     
 -3.776866600175826E-002 -4.317675561446419E-002   8.03522727979295     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03975506383648        4.18436089811289        4.53798235829135     
   2.86008358796179        4.01056536041664        3.83453255291004     
   6.99820219585134       0.208141489478450        4.40428500289546     
   6.72720968139846        3.93834359501579        7.96544745979617     
   2.97617388110345        8.27158448718420        3.79299011990368     
   2.63058790564637        3.86902315073249       0.180849094492433     
   6.82952692316171        8.05465637720671       0.222557014218312     
   2.99318373628691        8.03092499296782      -6.297396124674511E-002
  0.837970690131282        6.20641217481654        5.92008735463277     
   4.84676792429709        6.15826089144899        6.03118916963089     
  0.809008207795333        1.72904946011582        6.40420795454936     
   4.69087435885525        1.86634709167575        6.17230544259446     
  0.905749399011679        6.07513034917394        2.10549135890741     
   4.85494540392086        6.03111374791282        2.19338274159891     
  0.663299501335085        1.97120586160249        2.33091526951275     
   4.74057351189820        2.06294311315021        2.06250198235359     
  0.571475752923784        6.24745104607709        4.05924149394569     
  0.958551799040627        3.53484038147742        6.02761313387328     
   6.91815772984646        5.71013021949539        6.46563904741171     
   5.32865202161545        5.98481538717168        4.11425914486129     
   4.81044276930585        4.00543956949193        6.52556988074034     
   2.72027799666225        6.39484786082590        5.76784920702039     
   1.03522422145190        1.24505792580440        4.38809724146804     
  0.415734105026560        7.91991378060584        6.64869848389138     
   6.81656798688887        2.29648432827047        5.99323178798194     
   4.20730775408781        2.23559225798871        4.18678780534852     
   5.05012488805786       0.165590136202964        5.81326974586846     
   2.65029627751858        1.41542273234541        6.44747829738936     
   1.44024989429319        5.92184713061158       0.306823982457755     
  0.971042599749809        4.17654174973665        2.56835893351955     
   6.62908193643107        5.71580225060074        1.50992742075529     
   4.66436878719194        6.76075226519265        7.91750691568664     
   4.21819564094220        4.07980309145238        1.63590392999406     
   3.13881394576529        6.30204544538432        2.56540345212126     
  0.470687513628938        2.32873089406112       0.234688504963208     
  0.599763236602320        8.06762117540036        1.71914082331849     
   6.68659787697941        2.24386017789257        2.92126348313250     
   5.11464510794635        1.73065230012736       0.190313356708859     
   5.06281073340948       0.138193341694529        2.24692070344884     
   2.61562450889809        1.72526681757980        2.08892526615045     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.174095658986     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.775643680067721       0.218096162037678      -0.761090197447975     
  0.659705475496860       0.739825597166192        1.55687078562541     
  -1.36931605599683      -1.341204107746821E-002 -0.478707007788544     
  -1.57626532515375       0.590362918220320        1.24070253781212     
   1.16670022547707       0.288876451335433       0.821791522184885     
 -0.576858665376696      -0.125942881628162       -1.73251175091035     
  -2.37144119853164      -0.497434207087572        1.95870949881360     
  -1.78842960541484       0.662856987100769       0.568247711275645     
  0.494729424553901       -1.62743777471313        1.32834245696592     
 -0.181832869673292      -0.126794100754396       0.125193656779392     
 -0.917951567951621      -0.547554238524336       -1.53559412907850     
  0.512404537280580        3.25820391328613       0.619649158220599     
 -0.638374800028839       0.759097854351045      -0.249687742927401     
   2.69787856596710      -1.035246406805433E-002  -1.47385528213391     
  0.370853642880294      -0.874019710534364       -1.23394581682388     
  0.491114578326968      -0.631845547295723       0.571482278893174     
 -0.431970452514418       0.380917641510880       -1.54999929190755     
  0.725296211558304        1.47662671116952      -0.544830415329025     
  0.378865152346792        1.18782107978849      -0.432313681126720     
  0.134429822399139      -0.707107101419364       0.190054173324630     
  -1.49476353457072      -0.494627704773192      -0.581747404329931     
  0.942859561009481       8.806114108286700E-002 -8.327522134056328E-002
 -0.687955356163126       0.742676612277508       2.151578960872631E-003
   2.05873831429340        2.42524329966479       -2.16249750807193     
  9.046204958562572E-002 -0.923363853951372       0.229648240268267     
  0.413663466968953      -3.225427141858243E-002 -0.177447877113710     
 -5.025009635177407E-002  -2.41530167418880      -0.281499105924685     
  0.849647452268061       0.142154379283193        1.04575277325321     
  0.270174710134156      -0.740870795493314      -0.675309161188240     
  0.211200843738829       -1.51631147532587      -0.409577210698882     
  0.247367744799854       0.746376269989459        1.04373125183239     
  0.542086990290076       -1.37281965699746      -0.387438074454374     
   1.07886282242137      -0.739474806986118        1.52098317588669     
  -2.51058436984143       0.129766058594786       0.198317500295551     
   1.02779154481505      -0.903590275370030       0.134176847203386     
 -3.715120036654209E-004 -0.653061160083937       0.917660232712898     
   1.62425346358324       0.602978966684163       9.346012989254027E-002
 -0.223270774363338       0.266702569659317      -0.388083396017438     
 -0.599709136958146      -0.213090896329845        1.37428059693169     
 -0.807432213456698       0.450845368690043      -0.394945764641135     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.2774318822560       -21.9234438814291        4.16243293130313     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.9331861262555        27.3818146228059       -5.59303949283313     
**************************************************
     Configuration num.   1262
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.765476068007601E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95362154992388       0.215255527544464       0.231963678181191     
  5.459529072746281E-002   8.26034669451679      -0.234114792187283     
 -3.778328983066697E-002 -4.319347342723718E-002   8.03833847754901     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.03638803214636        4.20803982192318        4.53182972809322     
   2.84376006262823        4.00467071064960        3.83456577758740     
   6.98843023153094       0.217891449827140        4.38389540380914     
   6.72666634367416        3.94700428021065        7.94739332435044     
   2.98557159265520        8.28349076471571        3.81221313397836     
   2.66661856629103        3.88697598569181       0.192244643042744     
   6.83032535817658        8.06758485906525       0.230807714813930     
   2.98989745731520        8.03286720487298      -5.208545955274536E-002
  0.866339189702897        6.19816475793370        5.91827240880467     
   4.82996147186488        6.19729500441296        6.04309608113196     
  0.808685863286061        1.70275067342708        6.38783474360230     
   4.68160600243038        1.86645090616801        6.18913391065637     
  0.893335781387121        6.05699207644658        2.10225692649452     
   4.85747600747511        5.99765279108917        2.16453019388736     
  0.651010959454171        1.95262175071234        2.34181127819785     
   4.71170482142809        2.05538164018955        2.08793398983773     
  0.642611641451184        6.18571095282723        4.01323685830528     
  0.910481583191314        3.53293348658906        6.02697565927161     
   6.89972239811631        5.73261663322322        6.45790856251967     
   5.28297814410662        6.01261047419754        4.17271026720312     
   4.80762464897175        4.04146920061220        6.54267977107078     
   2.72916303107805        6.38152686225248        5.76184608435375     
   1.02625298041668        1.22863353129699        4.36165347526597     
  0.405353142460243        7.96242806103335        6.67981542035870     
   6.80186274227116        2.30917484234134        5.98722196501426     
   4.19533799220459        2.24005523669732        4.15372656146367     
   4.98370681481320       0.176419842229734        5.81139890334175     
   2.62790780847399        1.37887241807382        6.42842342181416     
   1.40038233449070        5.88492827260059       0.248588322388551     
   1.03215017963678        4.16168363565621        2.54657232000476     
   6.69165243035011        5.69976956240525        1.50272825257233     
   4.71785460222554        6.72702312020286        7.90103964109344     
   4.23450128730388        4.09456348010992        1.62084249183073     
   3.10955360662574        6.26264926185935        2.58175275909697     
  0.519829322742621        2.27573019090336       0.225164570742182     
  0.585266474286396        8.08075349939367        1.72317848130216     
   6.73807622057048        2.31980478109687        2.95779916951634     
   5.09100290476118        1.71781782599852       0.211308730964437     
   5.05613948912632       0.151316916606496        2.23700602036474     
   2.65456626813024        1.76424076155292        2.13160596228882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.226315168831     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.732930602095862       0.268248444737004      -0.646043778083948     
  0.704742721637635       0.920952183561470        1.76535219285079     
  -1.33262503866302      -7.376884984264190E-002 -0.309946430768592     
 -0.987309202939338       0.275964919193435        1.25616741592408     
   1.16107665136558      -1.029214058154177E-002  0.639395023627034     
  -1.13858241773722      -0.283047537062328       -2.00947881417455     
  -2.31875578382518      -0.554783237742474        1.87735712648795     
  -1.38450772381307       0.444819346309111       0.504638158739829     
 -0.223840934674304       -1.22824024508856        1.41550577168991     
  8.810738570251278E-002 -0.443419299850669       6.704558166886907E-003
  -1.26489612407795      -9.212788881901940E-002  -1.16214399505903     
  0.442691490545073        3.66863924139925       0.545288594526518     
 -0.380265772283044       0.571275492428626      -0.889960843329772     
   2.11195649939989       0.216804912368794      -0.868840629679356     
   1.15074895206438      -0.552047106932910       -1.40688224323808     
  0.887912038067618      -0.363599598309883       0.367648454584830     
 -0.878557714828898       0.762421142987379      -0.586971382249196     
  0.914637908449210        1.24196379665447      -0.564221999735601     
  0.489942577751725        1.25180894899813      -0.542866557324642     
  0.311634337915789      -0.680288707133074      -0.493340938351283     
  -1.52415066380627      -0.621619671506693      -0.576296324294227     
   1.32688959047340       0.281633139943160       0.103748567126616     
 -0.742459071522385       0.652685959594442       0.104280060359126     
   2.37604149254655        1.78220784681011       -2.71416399776102     
 -3.639206430925675E-002  -1.14187697407282       0.155142453114469     
  0.750405160444350      -0.147834375010275       7.687096121632452E-002
  0.299684304912346       -2.87174447353350      -0.461298627695452     
   1.16444298426713       0.138788544832875        1.01910355693784     
  0.383478300723427      -0.373663899872504      -0.225520787752649     
 -0.253540162573033       -1.52906550120147      -0.675573798681014     
 -0.326950827932344       0.885246154041739        1.39017326945908     
 -0.317911968353730      -0.801098373795241      -8.950014671065198E-002
   1.44939336211605      -0.566334069885717        1.72462125413051     
  -1.51227586804907       0.297866354355066      -0.243518208398462     
  0.559887326132830      -0.484939531633732       0.162326499697231     
  6.329401307668543E-002 -0.796545019786053       0.974624363930159     
  0.881601951546322       0.143492484850923      -0.128698306095362     
 -0.268062227934834       0.368708607827915      -0.388573818844558     
 -0.433099516437473      -0.709701329376672        1.54402536427157     
  -1.47183948324800       0.132293762917052      -0.640985178900475     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.1682835665208       -26.5601145916839        3.19968113253821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.5158445541440        26.5175075249051      -0.782952673080705     
**************************************************
     Configuration num.   1263
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.769871130474176E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21415099733607      -0.118652914962350      -0.110414925742544     
  4.795785369974628E-002   7.68206825148888       0.385716971635524     
 -3.886125267368669E-002 -4.442578960781565E-002   8.26767346232505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.81304703772470        3.27433738508333        3.81270129161432     
   3.09129541652028        3.46870074710271        4.41070739694726     
   7.39960304459011        7.28148889359313        4.58166535661340     
   7.10661986151284        3.35520448220339       0.470348650297516     
   3.30699013016330        7.41325411178063        4.56773673268059     
   2.80548408150560        3.23524158996288        8.33391315935277     
   7.00234011168003        6.97013504401154        8.50417698919537     
   2.63134237032691        7.11675677137013       0.390634729298504     
  0.941189985867561        5.18858871567110        6.69068891503974     
   5.04267133856965        5.38388269449229        6.54887427393979     
  0.844590213198715        1.50691369222432        6.20485452564190     
   5.04620803455520        1.72660347942853        6.29459175842270     
   1.07143637558483        5.66902108146323        2.80503381654496     
   4.87382374684931        5.48700431392948        2.39906086300014     
   1.07334354726403        1.75407193499596        2.20754498695097     
   5.03301831692023        1.43157731798065        2.11161428204890     
  0.495609028966840        5.59323268309859        4.87083224579694     
   1.54345516478342        3.43159335897616        6.41267841882576     
   7.01470475845260        4.97619536516924        7.31653805169924     
   5.41010096747982        4.89810784030133        4.40962194536616     
   4.51312209414791        3.53301920421960        6.71719780151477     
   3.17989264222671        5.60435923474742        6.02374314631874     
   1.27397659832272        1.31045057485227        4.09419805944638     
  0.596368913015392        7.23661750338176        7.08573977187977     
   7.15566204543384        1.83939943133038        5.71887695166705     
   4.77738994024311        1.85353286668889        4.28439819674874     
   5.81476645059493        7.41577607672631        6.46739159893056     
   2.86015669094461        1.24669559720367        6.36326186476049     
   1.27935389194949        5.11417215601558       0.242865261897829     
  0.893237465939603        3.66805548936912        2.73285830060272     
   6.84805774589273        5.06375125085439        2.02449103835004     
   4.71058087364578        5.91112375187049       0.351105740746858     
   4.67873037769470        3.51569479479106        1.84611291705485     
   3.05261717970098        5.66572380173463        2.93447293174208     
  0.475674293038498        1.90298805195139       0.381588337982517     
  0.823319456132953        7.40976917075563        2.01349394721058     
   6.86419897050987        1.52849285252202        2.30278474090675     
   5.19644646970316        1.43438441340761        8.13272898891060     
   5.12512949320699        7.13571441783239        3.14366107296973     
   3.04380512831199        1.27940899000933        1.72274064093910     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.548650487726     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.57987519446530        1.08230056106609        1.90851477210638     
 -0.582721634604774       0.962892905189998       0.662526880242905     
  -1.50954066893409       0.579772160024509       0.371748452958344     
  -1.10946722676219      -0.433330386628117      -0.950899469918209     
 -0.654682564566726       0.662042310566459        1.00037598449053     
   1.27903007803198      -0.622472127325175       0.828235379582752     
 -0.383871629675255        1.10641927616519        1.13075927249736     
  0.808336611856680        1.29705304638171      -0.359401183174393     
  -1.08729116500061        1.46194922276903       -1.12327918647351     
  0.936138655091434      -1.237437493601010E-002  0.275689852253474     
  0.607285757678770       0.886714812260979       0.381874613907119     
  0.819966852127018       -1.75936109352698       0.373071639716498     
  -1.15528576721798       -1.71090450224797      -0.614740596035762     
   1.79959766314315       -2.48066449877725      -0.769460955426967     
 -0.847752555009912       -1.45898335601977       0.131240883724674     
  -2.38246291524046      -9.180482805065508E-002  -1.40301122038195     
  0.109253317582874      -0.135843223067219      -0.935337905865473     
 -0.720080404880084      -0.439814050129093       -1.15161765139835     
 -0.833443043353095       0.762030393329716       -2.06628923066223     
  -1.06849374513111       0.516913683974252      -0.522109216929900     
  0.162923207408926      -0.396854709197769      -0.578309455570059     
 -7.131934681538318E-002  0.718911487795128       0.416079662266915     
 -5.518847692180025E-002 -0.503260725370471      -0.122908521012757     
  0.415029271064934       0.246522718339708      -0.805362332375261     
   1.11398374180915      -5.233202731774618E-002  0.141497124416106     
 -0.426698906273540      -0.119197089203673       2.622441681933901E-002
  -1.35236020002766       -1.12711422784276       -1.27522992491997     
 -0.262089818442702      -0.613469960992887       0.515591667494187     
  0.856700294518577      -0.262270567220936       0.881192717524120     
  0.525129537243240      -0.939855864820484      -0.181645887713284     
  0.240813285706412        1.49526190419018       0.532818200835872     
 -0.863329177498329       0.280840156926604        1.45272194868903     
  0.182481104849228       6.359825142746934E-003  0.932026549224304     
 -0.699142632415896      -0.377982019014633      -0.393552333266768     
   1.61683061399776       0.273197939786743      -0.576071771490131     
 -0.120713418343134      -2.734654438506937E-002  0.943102926107684     
  0.158957709939088      -0.563272610144816       0.229124061289352     
  0.639784448032461      -0.231572243456273        1.02433833394577     
   1.20999574048604        2.08287311806476      -0.585017727980558     
   1.12764441508410      -4.741378601852082E-002  0.250106570135009     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7802999201199        32.8956452981081        3.42916812708135     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.59114004057597       -17.9918104137498       -9.71563292215031     
**************************************************
     Configuration num.   1264
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.769871130474176E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22398074363548      -0.134771527899560      -0.105939494578544     
  4.805316117572488E-002   7.68764749236917       0.373034686920945     
 -3.888235791069819E-002 -4.444991690054561E-002   8.27216356997936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.81295491990319        3.24816525729368        3.83672386755731     
   3.11375658534016        3.46181976221025        4.40390549744017     
   7.39074638421228        7.26321319856346        4.56905361312281     
   7.10764507496589        3.33989269007658       0.468326646964089     
   3.31114131280501        7.42054177937236        4.54596939924780     
   2.81757367537788        3.21983097391686        8.33918808386785     
   7.00944193092252        6.95613224397887        8.51161539853508     
   2.65029809041156        7.12619078794475       0.391440058808714     
  0.921830198517244        5.21560744625640        6.66946147957769     
   5.06913894532660        5.38821622700204        6.55456173443816     
  0.857256839773703        1.50343811801731        6.19185432095902     
   5.02973874075848        1.69235108735575        6.27464893479170     
   1.05965053571574        5.65554642230455        2.81583091581604     
   4.88122148544366        5.48699283752603        2.36279721265430     
   1.06517520369236        1.74595743502571        2.20681397526942     
   5.02993703667156        1.40470749949361        2.13856888694631     
  0.474296048488659        5.58510045007542        4.85059291857487     
   1.58813728460855        3.42255650583767        6.47363178028682     
   7.00412733527658        4.91998982973494        7.24381879831262     
   5.47429003649115        4.86770017015190        4.39813318643789     
   4.48854489758707        3.52595476309554        6.69500535168747     
   3.21891698097491        5.61623359943795        6.02373487639450     
   1.34185786463256        1.34024172383303        4.05253448167716     
  0.582232203672673        7.21622383782125        7.06078239193613     
   7.18169104522047        1.82028895993859        5.69257408070641     
   4.79526265758953        1.86543296141276        4.30672915630888     
   5.84196610812877        7.38032225321125        6.43289829355261     
   2.84432945297561        1.20334086969906        6.38324418654973     
   1.24188609959033        5.04059541131239        8.47288536109787     
  0.904916118243997        3.69081376134450        2.69771850688667     
   6.86591021508916        5.05903229448371        1.99418168116413     
   4.66677239312079        5.92840990057081       0.350514542319662     
   4.67997454246449        3.47575931761433        1.84678240427400     
   3.02074971074554        5.62344128152713        2.94404095080584     
  0.463709975396336        1.89510504500396       0.318561183205342     
  0.840955057047300        7.35906283425254        1.97297532836962     
   6.89146319095041        1.51076960148668        2.29102826021874     
   5.17356468724958        1.48481421286806        8.15277857244914     
   5.16950914940835        7.13212264698087        3.19592145833801     
   2.99189918245166        1.26816850264203        1.73848627511341     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.528289645525     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.86388600003569        1.20816261453697        1.63180337689857     
 -0.691550203833887        1.24121957568127       0.848516473506582     
  -1.52432131934655       0.485610478278542       0.489274523933901     
 -0.935086564292710      -0.448191278862338       -1.09542337001985     
 -0.755604174823417       0.259780421793932        1.24791579349127     
   1.24290219090058      -0.432207143364076       0.909393330467801     
 -0.193314450339176       0.895318815827847       0.688784986694221     
  0.447704036166287        1.04407164281425      -0.738568621409763     
 -0.643930413746948       0.600048281627476      -0.739620106110577     
  0.699451296069215      -0.458577203279616       3.308211403002699E-003
  0.537575457249312       0.860667766686349       0.622595086137479     
  0.921378947380004       -1.22933614707455        1.14389361710574     
  -1.11750426481812       -1.79911776578765      -0.957182876068699     
   1.51193040514901       -2.41711128358085      -0.164378833514714     
 -0.981661321447597       -1.11844144810327      -0.515637145743836     
  -1.93025508208691       0.168477652529337       -1.55710588326554     
  0.190810415065332      -9.729741405285572E-002  -1.07433481804437     
  -1.17796597549620      -0.161985159273284       -2.00306010384135     
 -0.865046121713979        1.08989499709548       -1.46964960774191     
  -1.32463546050275       0.767165026491592      -0.192567049328609     
  0.342804764854413      -0.534677355666787      -0.719919445934433     
 -0.173784595768026       0.892815431131938       0.158773989765639     
 -0.208720838113622      -0.510913836490980       0.229487298701476     
  0.339124487761150       0.476884443676920      -0.758028237699302     
   1.16017183961559      -0.224687893822863       0.203268954543635     
 -0.523470601462912      -0.419714655842396      -0.226050115356113     
  -1.38321225847958      -0.845113568547169      -0.903794763410220     
 -0.135968192805364      -0.617788677108562       0.338494383236018     
  0.724357382329931       0.135418045621685        1.02359244789466     
  0.401392073123681       -1.06144595578746      -4.521676394532306E-002
  0.313049183734391        1.62831930314256       0.507570002077781     
 -0.346780975696044       0.188953754795014        1.06093183317113     
  0.300610261519961       0.194182608463975       0.997641881072006     
 -0.354801414169893      -6.325686900785017E-002 -0.351153104395326     
   1.60702274582105      -4.966319534965132E-002  0.174455440790138     
 -0.339761300266046       8.349892682652788E-002   1.14628672982232     
 -0.113854332901682      -0.679686393907319       0.216780183027966     
  0.649481897627745      -0.623141048805826       0.615774862327438     
  0.846914923540295        1.78712820356397       -1.01668928910896     
   1.62675148158268      -0.187266692634274       0.278407591224256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0738073599282        22.4015457701564        5.73501162308655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.72179510937653       -17.0280791493463       -12.0617069321079     
**************************************************
     Configuration num.   1265
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.769871130474176E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23320408806588      -0.150796184688073      -0.101182322520381     
  4.815929773068217E-002   7.69525063886861       0.360841074421730     
 -3.889684272173640E-002 -4.446647578949931E-002   8.27524519189192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.81513400239187        3.22340852373817        3.86200321394866     
   3.13659421694899        3.45661674941435        4.39884244049670     
   7.38000430485135        7.24739136719690        4.55643986493138     
   7.10752812843507        3.32428368042928       0.465137935582903     
   3.31328858976968        7.43073326644218        4.52610500943615     
   2.83192301477956        3.20432335593530        8.34411993892429     
   7.01616707203371        6.94516984317579        8.51985708987795     
   2.66931898888199        7.14050312680014       0.391415919266957     
  0.899576301839478        5.24738020110826        6.64254869927054     
   5.09676499332374        5.39141339445710        6.55688435057354     
  0.870440767570457        1.50260552616904        6.18120960473696     
   5.01615952358664        1.65216254101465        6.25647454504541     
   1.04128968576628        5.63714108461035        2.82177065576652     
   4.89626691037791        5.47656172233176        2.32403021867285     
   1.04987281965549        1.73543146630523        2.20201119238806     
   5.01837850805047        1.37713217504791        2.15900512174074     
  0.458116465435103        5.57655924536333        4.80654526460970     
   1.61444816216939        3.41208445776258        6.50285274227100     
   6.98241280538548        4.87975269186055        7.14785801801771     
   5.52021518116922        4.85290239641417        4.39409903957782     
   4.47019695375173        3.51501492476280        6.66339468328074     
   3.25587326378467        5.64281937336998        6.02872382524367     
   1.40637774672859        1.36837047980640        4.01743528631322     
  0.573037650831187        7.20651316783226        7.02549113691981     
   7.22404750769952        1.79955163264713        5.67330703908952     
   4.81306958871006        1.87164450178866        4.33140342657013     
   5.84643487180072        7.33204812762969        6.38492460863456     
   2.82136180542962        1.14748335354583        6.40647623426764     
   1.25308780206268        5.01505750895084        8.44991177448592     
  0.921377478903178        3.70401537389468        2.66258135217827     
   6.88924061237291        5.07658212917001        1.97192027211705     
   4.61601852220841        5.94684260968778       0.365121750692566     
   4.68970084517925        3.44167580095501        1.86813822017982     
   2.98619239476363        5.59023884351429        2.94678056215228     
  0.472332628562616        1.88364899856247       0.255469095671240     
  0.858238554337881        7.30407238847634        1.95012098812384     
   6.92438964813366        1.48525992261944        2.28162920872152     
   5.16023668553274        1.52948352354368        8.18081533089263     
   5.22970869614649        7.16216295871111        3.23429287588624     
   2.96231579973456        1.25808512997749        1.75817149407123     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.652197885291     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.00474342512787        1.35185428283833        1.34684131265436     
 -0.809960390281593        1.53901956189425       0.918953684368110     
  -1.44253592602627       0.394001926697469       0.501552711098318     
 -0.641177422964652      -0.368393436748715       -1.25846218337376     
 -0.743776679835343      -0.202889826273978        1.35445085171470     
   1.11288466554148      -0.217261868608958       0.852248434826044     
  4.035634764924162E-002  0.804972356681449       0.306361934522745     
  2.462730738656800E-002  0.821356073541088       -1.00324735124156     
 -0.161680293308812      -0.211504447824024      -0.325685050570669     
  0.306288624833015      -0.807136184814610      -0.356823118253904     
  0.522824868056922       0.804996590729392       0.819129419786491     
  0.968807678192343      -0.736111670238738        1.86566993482247     
 -0.925888655566192       -1.88163526482542       -1.30492074460104     
   1.17411109956780       -1.94065908568740       0.680178106472356     
 -0.898744028697228      -0.936448935365396      -0.822913074107534     
  -1.21933552528886       0.417856607663873       -1.59354025188595     
  0.251955869796520      -9.543094017533342E-002 -0.822019377437240     
  -1.43833193483175       7.872983296008534E-002  -2.51208200047714     
 -0.671832116873531        1.04277343572557      -0.591832632950221     
  -1.40280021285954       0.897182034709345      -8.269468582767220E-002
  0.429393467922697      -0.645848564832183      -0.713894175688310     
 -0.295564189288677       0.920734322393532      -2.207264426201364E-002
 -0.361217723195932      -0.496789272281479       0.487010930103549     
  0.148562115453432       0.590260456929811      -0.614644175372508     
   1.01603811175755      -0.402218753544404       0.264246286150011     
 -0.587392337286913      -0.647108197802237      -0.487811807867098     
  -1.31311932184069      -0.395918703231070      -0.391019541687565     
  4.829216618275677E-002 -0.474217632462255       0.178445750977541     
  0.426114320834798       0.475182669328130       0.741745175227320     
  0.209830365784990       -1.15842173029164       2.977625586342340E-002
  0.319367036884556        1.47430944603859       0.330482186580270     
  0.284422223087519       1.235095309833960E-002  0.576182138381522     
  0.373661481433015       0.337307181975198       0.932114515508789     
  0.114099788500163       0.186638875127824      -0.291186889499063     
   1.34115655458683      -0.161329871921442       0.728020892903360     
 -0.558084391997708       0.372573271476257        1.18409849233506     
 -0.309506006967930      -0.576422422956886       0.184018991482888     
  0.656467444796451      -0.946272528054693       0.166516826256277     
  0.228067423239510        1.05204429480917       -1.47484322268647     
   1.78148434974759      -0.241079151949449       0.231479665526651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.3647129167141        11.4858318839382        2.61227998941942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.64002172765146       -16.7770383398247       -13.8608385182815     
**************************************************
     Configuration num.   1266
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.769871130474176E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24231010418452      -0.164422266756428      -9.594095428819914E-002
  4.825651305179803E-002   7.70308268671285       0.350877376643123     
 -3.891416959311422E-002 -4.448628369298378E-002   8.27893145789873     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.82288517359520        3.20331559857014        3.89215307338621     
   3.15797239028526        3.45591459584010        4.39607558043051     
   7.36862092051148        7.23491578822670        4.54720393577429     
   7.10508240524973        3.30859650817556       0.460647845097043     
   3.31354587281275        7.44162282593093        4.51223196812196     
   2.84574848673820        3.18924314643212        8.35276705473468     
   7.06156136003704        6.98250640461588       0.251655797072164     
   2.68860060738964        7.15737635105737       0.392246846635218     
  0.874498337602500        5.27654572293700        6.61503190217594     
   5.12392125236334        5.39403629348640        6.55994415767054     
  0.885046118224561        1.50721277939710        6.17648675513592     
   5.00659090752716        1.61211450244705        6.24829216271785     
   1.01640821553913        5.61152494786190        2.82314830712695     
   4.91516105280242        5.45719503261130        2.29121012663520     
   1.02863799132953        1.72030102121462        2.19265391206058     
   4.99964009030329        1.35250566700257        2.17337723175851     
  0.446762951591890        5.56785049313306        4.74609943552116     
   1.61604348495445        3.40016513205215        6.49842985645746     
   6.95311631158231        4.85915338447311        7.04354013394883     
   5.54670069894747        4.85486548402438        4.39618561733610     
   4.45780924621158        3.49799729277184        6.62176098727340     
   3.29068343842925        5.68263454738265        6.03427226482160     
   1.46040218122185        1.39044177948524        3.99331369957414     
  0.565086568627739        7.20399511341551        6.98237420558059     
   7.28347932357558        1.77760387566062        5.66112104267706     
   4.82514795778942        1.86951062526769        4.35539372107884     
   5.82976771005865        7.27832040580963        6.33195832579147     
   2.79737872868820        1.08576649339588        6.43636891686897     
   1.26857374645005        4.99685676385187        8.44188389515325     
  0.944777260110159        3.70277421163697        2.63269151973472     
   6.91492305066311        5.11800875652850        1.95485955857278     
   4.57550924875410        5.96349686350627       0.386669228013423     
   4.70498338640113        3.41165423724367        1.90933532824682     
   2.95394764868217        5.56289479390317        2.94801709319487     
  0.505563937649926        1.86285566661849       0.198071452796260     
  0.868318233247667        7.24639124806579        1.94891326574261     
   6.96494747446537        1.45628376057485        2.27910026993608     
   5.15764710737685        1.55538712184848        8.21195308945442     
   5.29596300595761        7.21223970768718        3.25465043801861     
   2.95618414727093        1.25212803546866        1.78254182478018     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.834560820687     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.79505220126542        1.35753346862114        1.02341388751872     
 -0.770286058625122        1.63116545361007       0.789140467278836     
  -1.50470881042852       0.511326740217364       0.322487679564142     
 -0.469704535410152      -0.443035748780965       -1.34954039501653     
 -0.358693562079805      -0.500323301370924        1.21019020896066     
   1.04651822696258      -0.106855191987325       0.694423693322953     
  0.242871805913092       0.949202868687413       2.332459184023667E-002
 -0.456291647460718       0.770892740149262       -1.09797200048305     
  0.298560087617677      -0.829277097603235       2.934795249918909E-003
 -0.314824110930415       -1.06646968983450      -0.880607076693096     
  0.577289302090578       0.634847919348310       0.887476135525921     
  0.912811716768506      -0.410722331750423        2.26238561573393     
 -0.528013196442696       -2.04114115370221       -1.62423403786299     
  0.805990819109779       -1.24013555014634       0.850661738046946     
 -0.575002050124129      -0.976963057554901      -0.773989938881259     
 -0.505156347800973       0.828908550237671       -1.35077568381665     
  0.326873177969261      -0.157842443842461      -0.513778821606080     
  -1.39183336432636       0.330370886573407       -2.48112358931412     
 -0.165990294079618       0.706652853622769       0.387063655938849     
  -1.32901230714110       0.880280926935979      -0.290031561164994     
  0.425371016771879      -0.630492969248352      -0.504997640301049     
 -0.435629632298945       0.762002888362095      -3.167972068034088E-002
 -0.545565194333083      -0.459897298658318       0.563393188965614     
 -6.030407758168821E-002  0.549381113737102      -0.392228927269999     
  0.638304938275134      -0.496382497630021       0.304956845047403     
 -0.582829247112825      -0.684720338173635      -0.569113403373229     
  -1.13557437037633       0.172172337689013       0.204354023040451     
  0.257512033379035      -0.211011868150299       7.371165468272982E-002
  5.731614669114576E-002  0.698311977192996       0.308079673433967     
 -4.481935155840530E-002 -0.913240804160160       6.266626338414823E-002
 -0.310670504444822        1.07760604370184       9.722440109193255E-002
  0.943037235805407      -0.352491499274508       0.451707796573977     
  0.475011401803278      -0.971546758901709       0.721779728293048     
  0.937024803652002       0.331620656635496      -0.446469607276742     
  0.905422939782131      -9.042170705895602E-002   1.16525595278191     
 -0.725811377310157       0.705028207176708        1.17361180417049     
 -0.147257730084046      -0.206891031200866       0.126783586007275     
  0.703228878449931       -1.15053925755102      -0.323649917647955     
 -0.376836102693882        1.33807126071693       -1.12402666893934     
   1.37700922649867      -0.290900815137484       4.205818291781976E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.0966272495308        16.2781289955980       -8.62498804213643     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.07213674817695       -10.1531284437077       -12.8473907582250     
**************************************************
     Configuration num.   1267
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.769871130474176E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03753407427086      -0.334896855087792       0.211370072339474     
  5.363261395357478E-002   8.05373513530447      -0.314611705334307     
 -3.799782062740076E-002 -4.343872285724481E-002   8.08397958429620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62192083794215        2.86796259595801        3.80388267494077     
   2.74151302047501        3.33238156493929        3.70074993929079     
   6.65877969795734        7.19925900143334        3.54308482393604     
   6.52243416743586        2.93457796755593        7.83693222964896     
   2.70043685140539        7.25909312963692        3.76750930393672     
   2.39367166197517        3.15655055585134        7.94873269471315     
   6.74631962284052        7.13585698937472        7.88823911953084     
   2.45092108149223        7.06037627546041        7.51754964365724     
  0.446741396840967        5.28087375955032        5.58142354350884     
   4.62831345804040        5.12794218031717        6.02130811815764     
  0.468597494295432        1.40564751931410        5.75423572213065     
   4.45716677661780        1.20387342358960        5.79301726152496     
  0.574888789734447        5.28108911135753        1.57666693552117     
   4.49128595824949        5.22465936231406        1.45064668294217     
  0.514765579829421        1.45371185372472        1.84882860237986     
   4.36749940134823        1.07365610196736        1.76836321010285     
   7.99285251043918        5.05145774436406        3.93446390257767     
  0.605608378514489        3.21248099069546        5.26118520958912     
   6.57161720161970        5.04651143009147        6.38249734880324     
   4.82005990379285        4.63322204374797        4.24543403073640     
   4.21993806913055        3.23117760631138        6.56316261180090     
   2.47814763855905        5.25326210243731        5.39678506656384     
  0.824958064189654        1.03397362400615        3.87621486074351     
  0.377701032242274        7.52262394532403        5.95000580651927     
   6.39139800550202        1.25680905133231        5.52421445835617     
   4.25705307559419        1.36417488862301        3.82296337615763     
   4.80826218164597        7.32195641321633        5.29454545405135     
   2.43075934216958        1.16126143791643        5.91534132585247     
   1.06965977977586        5.16535183491595        7.47153291669967     
  0.861575132117951        3.35440576299626        1.74545087145102     
   6.64812107587840        4.97613574992371        1.40587380841210     
   4.23712125574459        5.69725215752071        7.69100064569241     
   4.11148888383382        3.06531325779235        1.53910392208340     
   2.57261136963467        5.66460278546814        2.14258294368447     
  0.255013430169832        1.75610764635375        7.59496240232904     
  0.434518469175836        7.44918331377965        1.15855375316219     
   6.59196953718485        1.12031742247903        2.25853450312522     
   5.05316721101831        1.04404543614731        8.07490389732400     
   4.54841908849985        7.26312313670944        2.03015022610436     
   2.50142867826964       0.989537130345816        1.48432191922521     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.539807142719     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.123612241509581        1.98197821655116       0.765629226254416     
 -0.350010571408963       0.443245210230358        1.04454874817810     
 -0.536943332690607      -0.544503507466822        1.06215552755544     
 -0.850814880212153       0.689345295874120      -3.531664973106635E-002
  6.918946273174026E-002  0.589889254911156      -8.244071446339359E-002
 -3.368906729748488E-002 -0.813091721554601       -1.52221157564293     
 -0.727189819480634      -0.332182567112615       -1.16103998322962     
  -1.05252820230768        1.51420586385228       0.149695633639698     
  0.476870967713608       0.122826583092846       0.354884226664219     
 -0.117954733568707      -0.366965735373196       -2.76194588069028     
  0.607899519342026       -1.21108968982337      -0.891861373314983     
 -0.127645148058798       9.446178949717191E-002   1.30765026364700     
  3.788607654326294E-003   1.78272192806027       0.483230451527743     
  0.773160537995338      -0.253455788832326        2.01629437893350     
   1.48786904940372       -2.07020758857661      -0.836020513453404     
  0.510898071682768       0.695307801527931        1.24784096802251     
  0.105642198100167       0.818523894380632      -0.280471464888654     
 -0.458569394995799       0.730885733151842       2.330897785992731E-002
  0.304813014266495      -0.504414014938955       0.478349613655398     
  0.341650120448176      -0.806600640234215       -1.48081199680136     
   1.21449860813027      -0.768399156935484      -0.798314212303591     
  0.114500100494959        1.08494582441099      -0.881487419824482     
 -0.729653018567805      -0.706163880842965      -0.153606567755547     
  1.790223286344824E-002 -0.400438903826010      -0.400193174191967     
   1.20308172755673       0.529600229922991       0.127517718550561     
 -0.332445668651904       0.851602145020220      -0.224119175329478     
 -0.837061756020388      -0.810448182265837      -7.421439939319631E-002
   1.13473716836443      -0.317546429423571        1.03289614293798     
 -0.721428243779589      -0.317734851968009        1.00454019960565     
 -0.468949055551451      -0.383414115045035       0.992527464344243     
 -0.610746325004992      -0.273078887616986      -0.136823783727824     
 -1.338187155424665E-002  0.576751991858855       0.504341462371300     
  0.686578311376026       0.337008812182300       0.697461137615500     
  -1.01652770050321       -1.68597206677606      -0.854422565228196     
 -0.392596034263743       0.228604815369265       0.734201166763117     
 -0.301661986692456      -3.478451496688491E-002  0.528550905377330     
 -0.142138821605429       0.119605556941780      -0.217076085951666     
  4.085078603459183E-002  -1.05253096885562       -1.00166498199271     
   1.27963058704600       0.493669332672282      -0.251108068523974     
 -0.399833717109946      -1.074087816071593E-002 -0.499035794689590     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.5800362063557       -41.6124036297737        2.03330670387929     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.1655879108009        25.6853707469495       -14.4130083943783     
**************************************************
     Configuration num.   1268
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.753156504988153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05289341798906       0.236526998329968      -2.768966555736143E-002
  4.974251206937497E-002   7.90358080395594       0.310720609258522     
 -3.763433619364043E-002 -4.302319114195575E-002   8.00664881390785     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.50465007285676        3.52877368823336        3.74713691556368     
   2.51255255320804        3.26643089149115        3.77134086114934     
   6.51084903976847        7.37197383523282        4.00795772688385     
   6.28210474985226        3.31334616591766        7.66539497249344     
   2.74620572330324        7.29553103429720        3.75758777704861     
   2.62042156033093        3.11494563194402        7.64390173640315     
   6.33082946031919        7.13265937464661        7.75408407832063     
   2.38340675620843        7.14944150166261        7.90816595904040     
  0.467692955009532        5.26354482972650        5.82247730777500     
   4.45741506960565        5.48221763565234        5.86229551691851     
  0.379841716135788        1.25439549231329        5.71584820559562     
   4.46076054582906        1.34330117478397        5.77627312856669     
  0.427666917150047        5.17453226823401        1.60627503553211     
   4.45667166785710        5.22478269508441        2.00235045423428     
  0.369856118897609        1.24006374599382        1.74064646085813     
   4.42587824832478        1.38851824518020        1.68861520357555     
   8.02816838330026        5.80898345263943        3.79231469665755     
  0.395767845989827        3.21305876688843        5.40727785046522     
   6.45887986116197        5.32148949235323        6.06050503656233     
   4.80138350902979        5.24642181144722        4.00762177819586     
   4.34536183825359        3.42806206296259        5.85177674765626     
   2.45171201229925        5.31167825648735        5.42190877344424     
  0.666868858454045       0.873958788192711        3.66291904063878     
  0.316177414556656        7.24291661457523        6.36064066971116     
   6.42978679116090        1.66123670366035        5.37134911786826     
   3.86019347593741        1.53081858911794        3.81466843687539     
   4.50774820207089        7.27562294270008        5.78989424000196     
   2.39280019744194        1.23572020410087        6.24746626810766     
  0.973790343860113        4.91850299915734        7.78016523447171     
  0.468101734137211        3.43972156374681        2.66496732968780     
   6.28104951963460        4.73527757996645        1.39964947242453     
   4.06643925998345        5.36303149535374        7.95822094897731     
   4.13587298637749        3.20278419419893        1.71042013149534     
   2.37906152804868        5.84183782667201        1.96291846996694     
  8.769798055360946E-002   1.58861818475696        7.99995109434434     
   8.04351676598326        7.39805648070543        1.16015646476150     
   6.41967744659941        1.84504891444816        2.15697636896716     
   4.77513342717746        1.28028424338120        7.66705836078269     
   4.83663929863100        7.44294679157119        2.28069618719550     
   2.32854321655291       0.732939749056203        1.44462331424289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.683825898595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.761991541921866      -0.131014444314863       0.809452624444643     
  -1.40997931740577        1.25042630195225       0.920511615989290     
  0.480663912964650        1.29501157592885      -0.321450239629022     
  0.648469722567237      -0.710166323705058      -0.408067215501050     
  -1.49023070054309      -3.100087114809225E-002  0.716656956052010     
 -0.934488732178691       0.960443551663294       1.101637875226742E-002
  0.323689617829986       0.542576299953376       0.753206596477558     
  -1.12716655041134      -0.777263753032779       0.116181804810930     
  0.216303167502468      -0.790429649949377      -0.572138329859153     
  -1.08981576137786       -4.13699495475083       0.356795092185625     
 -1.433636905291857E-002  0.522007272905533      -8.043167668335613E-002
 -0.684495637006356        1.13632248378281       -1.47742119239044     
 -0.673570163509022       0.721966889951428        2.40912756701493     
 -0.555427421839529        1.04687631823609       -1.85538057493066     
 -0.388996078034352      -0.261413679081213        1.44112794546447     
   1.11270700791133      -0.935759623796386        1.10087956479319     
  0.125318736175346       0.414774302661346      -4.736616343030227E-002
  0.670150729274287      -0.259126824683882       0.683912987309515     
  0.463275078244139       0.441164413297001       0.856057163677744     
 -0.346074333993640       0.561335352337098       -1.55744570595188     
 -0.216898300994744      -6.159144052077572E-002  0.953866227941426     
 -0.356733412903630       0.385935907622378       0.169403633912831     
  0.324013365442734      -0.572678201791578      -0.605013621789606     
 -0.330122682662380      -0.231732377188458      -0.256187702184299     
 -0.406357314262154       -1.13144973160534       0.399005795538084     
   1.09233711457542       -1.08412629442565       0.336402362454996     
  0.329560688932874        1.44653677794621       9.863391538327017E-002
  0.264491911816080       0.431069002691114      -0.524376476088945     
 -0.318780061059225      -0.745694926641436      -0.267314735919416     
   1.59422347027784      -0.371143902845068       -2.74334826232418     
  0.934181803875772        1.82063061981760       0.730133755037998     
  0.540508241562759       0.389986146803753       -1.34475928496277     
  -1.49259787653329       0.279591158518123      -0.531701000100616     
   1.03273523922886       -1.30799479218914        1.03656244850452     
 -4.826367835845970E-002   1.40825393982890       -1.60849307410486     
  0.508432716526541       -1.60052137627347        1.37087166169790     
 -9.740182573597515E-002  -1.09937729690679      -0.630647991409261     
 -2.975875076628559E-002 -0.197375708868466       0.173359600572768     
  7.246493363272938E-002 -0.215355102423280      -0.420334821434150     
  0.554531402443817        1.62224977490202      -0.165001153368111     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.8229264556226        43.0430686027289        11.9164725691438     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.5510259064296       -2.75253277237614        9.42510771261802     
**************************************************
     Configuration num.   1269
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.753156504988153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05505578772651       0.226970923836360      -3.430494795124321E-002
  4.972330231731750E-002   7.90163339188300       0.312134407091392     
 -3.764238731758251E-002 -4.303239510514192E-002   8.00836167850308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49941054940757        3.52087189823577        3.73042429715293     
   2.51351171059301        3.24499007034855        3.74723253517800     
   6.52295200129758        7.36588014810409        4.00599530203561     
   6.28792294989228        3.29844141384681        7.65346939310581     
   2.73511389959933        7.28023956198575        3.75469393705180     
   2.61127073493669        3.11252565519221        7.64148175164658     
   6.32413694807324        7.11666950733090        7.73831541400198     
   2.37687461293971        7.12672280415584        7.89661070878179     
  0.472965859589916        5.28789867392791        5.78031189932940     
   4.44673531938246        5.48380502562786        5.87039080747332     
  0.374782221401624        1.25863840660042        5.71258328126522     
   4.44023488056484        1.33709772443546        5.77038884498147     
  0.408254202288491        5.16064109162225        1.62225202418399     
   4.45209886223649        5.22068572364702        2.01668044409248     
  0.393843280805846        1.20412844501384        1.73040502546467     
   4.44291256539424        1.40099454399837        1.70977215090862     
   8.03766727302564        5.83214855106516        3.74885148637685     
  0.456203843930861        3.23205251859890        5.44009462248962     
   6.45419929316674        5.34743886483497        6.06441961616598     
   4.80205977024148        5.25189898972158        3.96782306299992     
   4.33068879808601        3.41323903914931        5.81600053775399     
   2.42302526504134        5.28239044261967        5.41171763629987     
  0.664159854795248       0.898959588735894        3.69575077726436     
  0.303038804777679        7.22636384438929        6.33629240305508     
   6.35657338925023        1.70281105414741        5.40313763237909     
   3.82883076310674        1.52206689668790        3.84587445555398     
   4.51515409516595        7.26428983255906        5.73051216722513     
   2.45120381292079        1.22902482416624        6.22140846741687     
   1.04927968705041        4.93144772608813        7.78275503277855     
  0.465195171889207        3.44172732119453        2.66880166190952     
   6.27881406740829        4.74097577318657        1.43984031949681     
   4.06820209796532        5.32512492936672        7.92271537332473     
   4.16784653275583        3.16670619965180        1.69980258703586     
   2.38383963081763        5.84141311557769        2.01554177010784     
  6.409593768175999E-002   1.59029628823178        7.92603709963025     
   8.01537793277836        7.35814955216362        1.17903043162095     
   6.44409434408246        1.92297943060341        2.12343622128320     
   4.74142392945191        1.26781419055084        7.67131240243319     
   4.84634197976025        7.43502325300889        2.33824067773827     
   2.38771841972262       0.717269261549640        1.39390193045937     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.611438326421     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.680890570304731       0.183028331737410        1.11060641214273     
  -1.43550386847764        1.62076267356477        1.23763057912516     
  0.149420677040403        1.19306378251601      -0.262496198809491     
  0.318681849092784      -0.543827323789676      -0.235472860457119     
  -1.19161820930036      -4.064951748806014E-002  0.947060713675917     
 -0.752661234778413       0.866586287451885      -0.244720880252019     
  0.281290873259651       0.649215012880834       0.809947767544172     
 -0.953612476278832      -0.832261695144582       9.768538065716337E-002
  0.264644065516237       -1.23474891869408      -0.177219316215592     
  -1.07981588216020       -4.44666811007580      -0.188607064763404     
  6.857238046144509E-002  0.612211047281691       9.250051505171597E-002
 -0.709023106439091        1.18462915605418       -1.21449096171217     
 -0.478723792883242       0.763753850532664        2.19057106030669     
 -0.511361653861037        1.03090418715966       -2.14056704207490     
 -0.694220037240388       0.236464398760292       0.602415951034143     
   1.18821278977720       -1.97664137794317       0.843592933512613     
  0.176562201226575       0.182296377889205      -6.868291918381428E-002
  0.273920812248759      -0.439399918190111       0.475646941260354     
  0.864242076658992       0.216679483640177       0.748462214213831     
 -0.322489020496969       0.304232343427313       -1.24880170126428     
 -0.218868476159433       0.127889201908020        1.10244847001553     
 -0.271512734803800       0.631373621842485       4.797617115874118E-002
  0.288859978149644      -0.553779627979503       -1.09208330008543     
 -0.296408745275613       0.123614421175562      -0.149609358277434     
 -2.162314831189643E-002  -1.26647656806009       0.262410701334553     
   1.30991562951392       -1.16666014051284      -9.927842056359641E-002
  0.312664371393481        1.78229345881274       0.352943344190065     
  2.327471235753557E-002  0.203309599456149      -0.362702610615048     
 -0.734363154337270      -0.630212187863370       0.102547728584996     
   1.60245425615321      -0.328624337143347       -2.82160400626691     
  0.809073572361441        1.67693759677047       0.296567733645076     
  0.510384583673116       0.527991302868977      -0.565870179704506     
  -1.72770550718424        1.32760966323566      -0.456270747765274     
   1.14355514040753       -1.45812996801288       0.523359969090433     
  0.352954832534105       0.840121588270400      -0.453411084375095     
  0.601198534599798       -1.29437871767485        1.17905567165308     
  1.260407251833335E-002  -1.65632386800936      -0.834737212107108     
  0.252333754359975      -0.236776218724027       8.474569426661445E-002
  8.019557357835100E-002  8.578768066094682E-002 -0.666999035238017     
 -0.148609651304565        1.74987371653379       0.207277543385137     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.5238309776538        48.8005297342823        2.25665255862206     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.6390747874621      -0.136375791122615        12.6258149341400     
**************************************************
     Configuration num.   1270
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.753156504988153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05640774499904       0.215234001488063      -3.972068098383067E-002
  4.971704228375960E-002   7.89999450278676       0.311200933134577     
 -3.765845511122639E-002 -4.305076364375099E-002   8.01178007760100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49627507557974        3.51049685514782        3.71563537843121     
   2.51173645059003        3.22602343928635        3.72559283146002     
   6.53502765183427        7.36023232047250        4.00216423376663     
   6.29329507440881        3.28148745126521        7.64319610665917     
   2.72257016210364        7.26208814672411        3.75294001443392     
   2.60107611421715        3.11091785791466        7.63867686718815     
   6.31718042968396        7.10025028344166        7.72447456632126     
   2.36952882307799        7.10181073882212        7.88581973456138     
  0.482760200809689        5.30706279894313        5.73410482449006     
   4.43111121637955        5.46650724467109        5.88059678262836     
  0.368723293917901        1.26444021277300        5.70979332601752     
   4.41493576087857        1.33450614168018        5.76252672834826     
  0.386863203575281        5.15171073405843        1.64863680594324     
   4.44333607649603        5.21793945014597        2.02266534726646     
  0.413936093924327        1.16923868767250        1.72018469355854     
   4.46526490032951        1.40316356161292        1.73378156432220     
   8.05470654746104        5.85228083928156        3.70670908366399     
  0.519846282301034        3.24559291476531        5.47829640035734     
   6.46124372764942        5.37595587551384        6.07866988409715     
   4.79328927806487        5.25700135005864        3.90799600821920     
   4.31207947527544        3.40245196058959        5.79886501573749     
   2.40132985538909        5.26314874483483        5.40629452896173     
  0.667338000950985       0.918294968696301        3.71387611661019     
  0.288362867846374        7.21136275275860        6.30548515215856     
   6.28264121987785        1.72383512653052        5.44112362778689     
   3.81922786476819        1.49032357361896        3.88211092663641     
   4.52637403184622        7.27342920745741        5.67443141356897     
   2.50764131636772        1.22068935120668        6.19148555670523     
   1.11049460047159        4.93897993082793        7.78579670632936     
  0.478028625617308        3.43525814980910        2.63706617885641     
   6.29061175253575        4.77248518094431        1.48257141910332     
   4.07558726594308        5.29317925347948        7.87727917896484     
   4.17329362519257        3.15736709094273        1.68244599190259     
   2.40635645579295        5.81736064360760        2.07881392134177     
  4.342497418267541E-002   1.60409095269141        7.84539227171195     
   7.99433414515982        7.30408467289077        1.21780582534517     
   6.47325117297013        1.97560588787831        2.07985459679379     
   4.71108855748064        1.25701245605274        7.68012165765761     
   4.85673505955933        7.42164585584715        2.37929345930792     
   2.44777383519868       0.729453476206927        1.34889042044346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.787190612537     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.737631143800000       0.330348327353062        1.14765573268551     
  -1.34898236337267        1.64268003733360        1.36942914688147     
 -0.118042089503232        1.14616904216881      -0.218822878010197     
  8.204378252361152E-002 -0.398495363076249       9.174495921536385E-003
 -0.926559220612218       0.140050953701042        1.18943450444711     
 -0.684808341956550       0.648888779036755      -0.317156465636359     
  0.295452202344656       0.815437964901274       0.922904739668606     
 -0.789525497434384      -0.694256133157929       0.144597192182547     
  0.173315983730907       -1.56298311548779       0.277157358521296     
 -0.869952233265636       -3.75332101051406      -0.831998466105838     
  0.168605793928056       0.587546490627234       0.223660283063420     
 -0.567842771276993        1.10095116887417      -0.871180081587477     
 -0.244000617571085       0.747977309378388        1.83326762774932     
 -0.348629040921240       0.998220370032613       -2.46254081815956     
 -0.828654108267152       0.617420349125437       4.276245701787917E-002
   1.07534710575158       -2.29241734116832       0.513394234583077     
  0.238614942869798      -0.145773990902049      -3.110981409482642E-002
 -9.427511513415927E-002 -0.522507720912199       0.152497522863977     
  0.873222052819825      -9.538529778035391E-002  0.458262603686506     
 -0.206684526300695      -3.632667406195960E-002 -0.437406660183279     
 -0.181583786862744       3.904191035839905E-002   1.03953810747322     
  8.510629148209922E-003  0.821214984512242      -0.114048815305747     
  0.220850082621866      -0.504110770804592       -1.00767163239999     
 -0.204730527233974       0.459833241189855      -6.884649422685946E-003
  0.495564492932388       -1.20272725089707      -4.358258303454386E-002
   1.29465674539047      -0.788128786387373      -0.629391298684599     
  0.287874401201589        1.35250433338245       0.670942719851383     
 -0.425599641933116      -2.396203242976389E-002 -0.133396447198401     
  -1.08944353431051      -0.440611632581805       0.497070264822960     
   1.42231552314715      -0.264470579822008       -2.53935123845379     
  0.504674229039090        1.37912810525782      -9.475053466486857E-002
  0.440920547386139       0.676591396861945       0.159360530550899     
  -1.68144317937382        1.54362713198332      -0.292708394016537     
   1.17164227376832       -1.56372103179265      -0.112201316615134     
  0.635152469617281       0.294001615407412       4.535488326330906E-002
  0.659891987650753      -0.844743305439955       0.815149275792420     
 -0.162885287221271       -1.91016567500213      -0.821486193746356     
  0.499637995131403      -0.253424596135586      -7.658190509279175E-002
  6.053042098115319E-002  0.420297909160826      -0.874344575766720     
 -0.569875030303265        1.55062668360295       0.442492649016402     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.42408422112071        43.8950035153263       -2.79053295577946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.1765155483059       0.320639382414824        14.8907395422436     
**************************************************
     Configuration num.   1271
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.753156504988153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06415670332368      -0.120651497497310       0.174537553608572     
  5.195132593093698E-002   8.12116954739492       0.139365331616030     
 -3.695147496190691E-002 -4.224255111330608E-002   7.86137110696155     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18967748250233        2.96821316860533        2.37235789955696     
   1.97213982814967        3.46536300071462        2.66667152924964     
   6.12256845360087        7.27275172932821        2.32214050334202     
   5.94523822401508        3.00386766767123        6.53827649795876     
   2.27448633544348        7.40990204357241        3.03439933830639     
   1.95854115452363        3.39837073129212        6.50233738951211     
   5.98009560383334        7.01780958987569        6.47381610122087     
   1.87948525538012        7.50179620136859        6.68419572515333     
  3.085615963014345E-002   5.19841957202968        4.55246873820968     
   4.14715817611589        5.36921132085366        4.81866757377345     
   7.93480070124477        1.07251478892814        4.73251003371624     
   4.07312882916237        1.35625545750259        4.59416725337066     
   8.08868650472471        5.14669383625572       0.813847565310828     
   3.93242965468751        5.76619784586454       0.789024106951722     
  8.531590828775557E-002   1.30463121825168       0.648381904202737     
   3.92781267195922        1.33485242079159       0.786461603990649     
  0.376461446497584        5.58375447936065        2.64900473667137     
   7.71030785461145        3.01815162882576        4.47864878499431     
   6.19151572022180        5.64154916321240        4.58969071626982     
   3.73841175866939        5.59434104557386        2.84966638734228     
   4.31961574793157        3.06035351230258        4.56029523584480     
   2.02257146984121        4.94635341421997        4.57669270430645     
   7.59298512521572       0.918917084738771        2.78625512369489     
  0.354961116373886        7.32773250515376        4.94584678782816     
   5.98124650237461       0.880149452759451        5.12669215544384     
   4.38857182718554       0.886687608505715        2.61762946542656     
   3.75882129196950        7.44304850001032        4.85641616229399     
   2.10646463983194        1.25832743628039        4.17746681424920     
   7.80865747551778        4.49780527220009        6.65851502892817     
  0.334092345414931        3.18955098144633        1.07904965166562     
   6.13829737704527        5.33134598333135       0.931564415730064     
   4.19143907107097        4.91638008167099        6.64398591804944     
   3.72954592910384        3.16490342044647        1.40455837896100     
   1.93432748645402        5.40046748561941       0.190246214501200     
  0.422654292767065        1.62128818233240        6.45189728495542     
   7.96560879577252        7.48910082039360       0.542543142951984     
   6.18045507518175        1.63178085554382       0.508747690454112     
   3.65098798265929        1.68782136687130        6.59534341110860     
   4.28978856597271        7.57502993016914       0.504236037541488     
   1.98827405323283       0.820584211998853       0.779078698915837     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.977446518664     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.899524894980350       0.844291813556368        1.92513226689859     
  0.301795421968088      -6.439063224449623E-002   1.15390343060978     
  0.486743508144024      -0.103152252861975        1.49448639222903     
  0.137422033216712       0.344500669723909      -0.960606939798816     
  -1.42905398103307       5.935285133227612E-002 -0.703119449431433     
  0.333404861456105      -4.651452390618688E-003  0.307236925933994     
  0.696731271486635       0.486765553999415       0.696750591133832     
  0.540509966195087        1.03178350263206       0.699587483777593     
 -0.247123417451772       0.436952657395173      -0.183847710288171     
  -1.12283407185013      -0.991324022367588       -2.48873150608505     
   1.31764368888822       0.621943747751347      -0.320731479190207     
  -1.20958057185742       -3.98665341440101       0.513237746272292     
  0.498055575419083       0.674088023490851      -0.661573107166792     
 -0.464770597010612       -3.87123896057475      -0.183361571981424     
  0.804470264472549       7.569049247639294E-002 -0.806743048975624     
 -0.330202907376308       0.116654080395155      -0.920288768114233     
 -0.408115547717080       1.188010682060371E-002 -0.549158731595220     
 -0.129724070880438      -7.332017430997509E-002 -0.532795125401909     
 -0.756839185620501      -0.161768810830647      -0.206520389612684     
  0.997195858368314       0.151141983585327      -5.970587465920468E-002
  0.836609045946055        3.19941316663461      -0.949839316689452     
 -0.333982399501889       7.043625316544493E-003   1.64277509455344     
 -0.183465210893610      -0.503668649713011       0.576997966133313     
 -0.422715131134940       0.432930835073942       0.270567610630802     
 -0.488862742531146       0.302239609639104       0.221107212679753     
  0.538215305353053      -8.071223718238197E-003  0.779921001502813     
  0.596177698783410      -0.528131323378307        1.64136563215521     
 -0.230535375752945        1.42622265432670       0.139189849394711     
  9.046521290997141E-002   1.37241361661869       0.277636704313559     
 -0.598433961977539       8.786473104998624E-002 -0.634791696244170     
  0.173954970528753      -0.676725165800021       0.155366367153143     
  0.711777836218138       0.546367483676670      -0.164294373382185     
   1.39241607196137      -0.710518471566923       -1.70809191426266     
 -0.293238870715708       0.430959567432914       0.417953752612324     
 -0.444025764426117      -0.617652389874764      -0.782519428118048     
  -1.20018476025517       -1.25298584793369      -0.432560665051649     
 -0.617272285226241      -0.342794834549496       5.618309914029596E-002
  0.327178709215224      -0.513307749411206       0.216512789860272     
  0.940099779909380        1.62249098235356      -0.642530478839096     
  8.378281323637003E-002  0.122108999242348       0.705210013060497     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.74393204712885        14.9408178132800        14.2594482782345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.8252701997482        5.63949240300729       -9.59236667410105     
**************************************************
     Configuration num.   1272
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.753156504988153E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04502138353141      -0.129539531334336       0.189651521332170     
  5.187745505111224E-002   8.11899958297098       0.152185990149030     
 -3.694352830088366E-002 -4.223346657107484E-002   7.85968046669716     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17834260111244        2.94279490376805        2.38451189602156     
   1.95060945426162        3.46348174904869        2.67864146600965     
   6.10244663415165        7.26122676332729        2.34774716954378     
   5.92974528230581        3.01025701900861        6.54465286721819     
   2.28244070329267        7.41085271313280        3.06219342495188     
   1.95226830825918        3.40386596804588        6.50259340460097     
   5.95159701375379        7.00079881465536        6.49388869957097     
   1.86736549266827        7.49618594843108        6.68244711204841     
  6.825205593890329E-002   5.20156442339082        4.55265503072278     
   4.12290839350421        5.32973138166899        4.83592727170835     
   7.93844174562956        1.06907857885977        4.75452014676379     
   4.07026807060472        1.35385320916221        4.61867344269135     
   8.07330606470974        5.14992787992460       0.848617337601517     
   3.92444720033546        5.75741090830798       0.778191515601882     
  0.100587947002974        1.30152447035429       0.678727704323276     
   3.89101246436866        1.34252382187174       0.806213154266154     
  0.384817688805622        5.56759840939569        2.68779986008962     
   7.68140418906075        3.01868893971493        4.48853138704618     
   6.10933733286049        5.61635588979251        4.56887325468298     
   3.73534828725939        5.60850192180126        2.80805472491150     
   4.34977454662827        3.06695192796856        4.52630390653293     
   1.99735409561314        4.94259843639977        4.60628252820192     
   7.63807311719881       0.938211362705660        2.79272262278774     
  0.387510727741909        7.35309476180742        4.95516277824056     
   5.96790734124980       0.817784798051632        5.18994644093760     
   4.38664163667750       0.858148787080672        2.64329664577856     
   3.76772622080507        7.39911264346734        4.87607877114216     
   2.12982841903069        1.24541704514229        4.22765286275191     
   7.80458726236771        4.52574439198581        6.60490401686920     
  0.353649468723367        3.20570533447664        1.08018642654429     
   6.17008217059047        5.28319812741803       0.928470551823352     
   4.14362124005132        4.84261580925304        6.62382034724660     
   3.73757272290024        3.10795141423105        1.35355091763537     
   1.93637274920334        5.42389913879352       0.198689935163436     
  0.448376226759298        1.60861922507662        6.48985923307416     
   7.94513563707571        7.42349089118864       0.544895761992278     
   6.15041870340229        1.56066544431634       0.557164901915677     
   3.58510948350807        1.62028632088954        6.62108219207211     
   4.30268913976665        7.60062444403449       0.482476133761497     
   1.93706137801585       0.760419020765558       0.742261623888978     
==================================================
     Total energy (eV)
--------------------------------------------------
  -316.090075201617     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.998820421702683        1.01934001607994        1.94821689279839     
  0.798145753232318       3.700392952669670E-002   1.00284739152501     
  0.471042806133623      -0.180074813428708        1.31935183872278     
  0.313470845561447       6.224119587932584E-002 -0.709050172996773     
  -1.41525499884787      -5.680628259533522E-002 -0.727944380091157     
  0.262448538424688      -0.171612573262549       0.539672021755295     
  0.797080231493757       0.326496659721813       0.605468001495954     
  0.785106585639339        1.07607772842184       0.850839965836512     
  -1.32036913384306       0.570662755963827      -0.146706293137197     
 -0.937491873347506      -0.680625246381423       -3.11046063221791     
   1.13436780510013       0.599111777011518      -0.171685402842255     
  -1.23596129290773       -4.18866754659805       0.565382046977670     
  0.962808314483110       0.860067678977109      -0.918670232472332     
 -0.401197966185941       -3.20915487704853      -0.315246227557462     
  0.407016145991914      -0.610854735052331       -1.56333343304663     
 -5.792793996412670E-003 -0.864882706246410       -1.29446986288466     
 -0.312506523258086       7.829957562515473E-002 -0.692408262811072     
 -4.123745480966319E-002 -0.311410045545172      -0.488949391656505     
 -6.707730035597641E-002 -8.955589830174066E-002 -1.733056558436471E-002
  0.786499051020182      -7.819449818873650E-002  0.280524099309433     
  0.719046411137265        2.60737852264469      -0.692021836843853     
  0.431994320470190      -9.241364671778969E-002   1.30020270223420     
 -0.383734478440239      -0.713850772455437       0.702078536479373     
 -0.744020815497981       0.190230232710159      -0.112856171581287     
 -0.490121549885960       0.913996714132397      -6.085333960000550E-002
  0.386637496778943       0.145999663433913       0.674698750326964     
  0.465597724357016      -0.292424356814988        1.58415278951185     
 -0.182718157363330        1.67015505987629      -7.243317150807478E-002
 -9.047065068146193E-002   1.07768737990049       0.691918569288716     
 -0.646882938702946       9.072221010105196E-002 -0.766068999973075     
 -0.485073011449155      -0.607967682208443       0.294596415389583     
  0.861307683980657       0.499096050182510       0.451798633392593     
  0.713931286784424       0.200193800763212      -0.966221743541251     
 -0.348669041471146       0.168274646195277       0.474535269359425     
 -0.676212991829748      -0.424041985825409      -0.862701546712350     
  -1.30496548308671      -0.741450144387702      -8.539248879583751E-002
 -1.220623751083887E-003  5.778432163891560E-002 -0.185850531368717     
  0.602670873149615       2.928811119680114E-002 -0.238679690866276     
  0.762720736430646       0.647704334811144      -0.301301385623518     
  0.423861640044534       0.406772484864982        1.22208642089465     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.09082714180393        12.6776018950962        21.3704354400658     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0055868070608        5.92088583185740       -8.17225066327288     
**************************************************
     Configuration num.   1273
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.796968722685014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07012826162350      -0.284899954419854       9.301362787517656E-002
  4.996916783830112E-002   8.02581984455677       0.431841100804755     
 -3.800379702141428E-002 -4.344555501001791E-002   8.08525105329696     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14395108709647        2.47014236941784        2.22584631873420     
   2.24493771749468        2.89615786590384        2.50637795611412     
   5.98017439923213        6.53708455574574        2.41772627417453     
   6.19261568805886        2.17475364673342        6.28288276786580     
   1.95216329879281        6.80973799079895        3.09096167084229     
   1.97853140335181        2.80356016079689        6.64665616392705     
   6.02497675779599        6.21635703176925        6.80228338312458     
   2.02474459139053        6.87891958056284        6.92816741721057     
   7.84866396459212        4.53690483124086        4.49699018569533     
   4.34653806325989        4.50875972556929        4.58081985295962     
  4.906854335722257E-002  0.613396289274870        4.30279670981882     
   3.98719634099350       0.479302095746539        4.47843121769416     
   8.03146350522306        4.47099462212370       0.722080354581207     
   4.22184492532101        4.67771874333531       0.404870356764472     
  8.809709194051533E-002  0.776289858828470       0.374278112018343     
   3.93379421690619       0.621705234368878       0.368279092735434     
  0.264399066793340        4.99517945060326        2.52377872295232     
   7.50512572057566        2.50720702200329        4.15968920146128     
   6.02967369844901        5.20603023992436        4.65121858273665     
   3.80597210099234        4.87229512000629        2.49700764976660     
   4.54120754652260        2.47398380243465        4.48334137483049     
   2.47226123308118        3.99670263003359        4.65553349693423     
   7.68481306761428       0.305707127418485        2.35377463480362     
  0.477875548023758        6.56374958459489        4.78437470684960     
   6.03041977876656       6.206715658507426E-002   5.04131600026294     
   4.37020949798937       0.131423687225870        2.30202301330773     
   3.45205527748097        6.69996418055082        4.98940913704653     
   2.15405835335370        1.06663511251709        3.98629263468471     
   7.33036012870090        4.30073621425568        6.57189204878404     
  0.268092818179144        2.75051417491154       0.568666686287739     
   6.12819480426705        4.53451289533814       0.937629060671907     
   4.39343042379121        4.29228634134249        6.55257130402836     
   4.00247949748494        2.73794404848804       0.914146809626904     
   2.05947041639902        4.65457448924769        8.20146281453494     
  0.190666745162541       0.925127418471326        6.29360445320869     
   8.02230241699034        6.67395285006949       0.518995267336610     
   5.75696581631653       0.818897882894104        8.20859752834796     
   3.59722337807133       0.652120401471451        6.58348099506298     
   4.35876621936070        6.62522124531565       0.470539265885294     
   2.12872781961625       0.685929607272309       0.762553118781583     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.475852168653     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.358628370212157       -1.58511955094987       0.407549075539648     
 -0.559217120624434       0.249732192764932       4.351933868365816E-002
  0.206531569184106       0.556092624022553       0.581666641154405     
 -0.780018269187020       0.139219961026930      -9.304450695292425E-002
   1.63955131441941      -2.775879074710375E-002  -1.60344134161032     
  0.758506195140758      -0.143794795509655      -0.494142218436184     
  0.765997069301675        1.21706803265186      -0.332210324862056     
 -0.294963920519141      -0.296796277852266       0.211720300897851     
  0.856932942935921       -2.00011702216145       0.929523588269643     
  -3.35056852595258      -0.351745870160444       0.132285818754803     
  -1.07093085088243        1.25570245563705      -1.908825001067372E-002
   1.30892883611533        1.32462879351738      -0.169468282645642     
   1.54515966037581       0.535334960061103       -1.91998140321873     
  -2.23161721030510       -1.12733951035413        1.94343817249084     
 -0.244705556569284       0.679643937862694      -0.801494394947475     
   1.53149441624467       0.414897585206635        1.06020539873568     
  0.371142296080967       0.125370534369230        1.01193028397585     
  0.631108696589774        1.04526663115225       0.500675945294937     
 -0.560768712387213       0.659983344030367       -2.23776158202081     
  0.579359337868624       0.251977423685355       0.339653071527352     
  0.700008077235403       -1.20976968374625       -1.14215697824863     
  -1.23076747128142       0.484706985375324       0.225219347579525     
 -0.213750229495559      -0.529070268100116       0.598547560944051     
  0.161997030747591       0.455748289427421       0.934972467431059     
 -0.608622131212672       0.422463114845583       -1.11045162217765     
 -0.336934650489159       0.774500772342232       0.683844140724741     
  7.774687947349404E-002 -0.356700861175636       0.283320100324601     
 -0.843277483841508      -0.979506035974109       0.197413440613344     
   2.17672858997501      -0.649341053140122       0.163686472668149     
 -0.524474742053346      -0.632547433642409       9.274241814102717E-002
  0.351356904065678       9.775120990377755E-003  0.108747714005484     
  2.994858724531528E-002  5.830338750375841E-002   1.24371780735556     
 -5.340135980979991E-002  0.261152499825844      -0.695585467439360     
 -0.815221673640805       0.719332692387244      -0.371207366496046     
   1.27136483222565       0.491266115486439       0.919619763994406     
 -0.223581329816720       -1.04768442712025      -7.755572131868325E-002
   1.12068279152862      -1.821687600447463E-002  0.381870270252984     
 -0.926620052990591       0.847633609366237       -1.06620651327511     
 -0.270244342755504       -1.29232763567183      -0.823409263919062     
 -0.579083337794135      -0.698608614736119      -3.851526178280715E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.91211519893361       -16.1977342129417       -26.6649243741921     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.63583681513386       -17.5334926101049       -9.56823159441934     
**************************************************
     Configuration num.   1274
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.796968722685014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07609053096622      -0.293260088350743       8.270107501545959E-002
  5.004577042198335E-002   8.03028988297590       0.421628066410252     
 -3.796343624100246E-002 -4.339941497550424E-002   8.07666435754717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14062021528701        2.46519656961883        2.23125508724118     
   2.23837646413572        2.89167208033819        2.50575738392824     
   5.98016660241164        6.54169346558592        2.38757924987592     
   6.19341312493096        2.17716180834007        6.25758661259994     
   1.97183312490600        6.82397346875213        3.08695864362945     
   1.97479556875300        2.82074149512628        6.63049226101516     
   6.02479144527343        6.20886697937417        6.75716297365546     
   2.02291775309618        6.86634435076729        6.91056413412030     
   7.84111078805025        4.51115313940406        4.49633474322972     
   4.35476121740275        4.46604916141541        4.58254086737677     
  5.295659671607458E-002  0.623077383962447        4.31336304046497     
   3.99756708107901       0.454662693179166        4.49731398270468     
   8.03651556491485        4.46576841776991       0.703708691944931     
   4.20395574461319        4.65189161405735       0.386028708815280     
  9.554126103442155E-002  0.750873023552283       0.381760459978065     
   3.94736539258265       0.623224390034535       0.340094298162704     
  0.265371682043792        5.02109178030705        2.49659587813500     
   7.54799111080304        2.40330765507927        4.14226606603973     
   6.06315344991223        5.27358839016438        4.62946990573446     
   3.81068179401698        4.84813476134344        2.52310197543422     
   4.59978438347219        2.44621125899164        4.50578549460232     
   2.54810113880565        3.99909935567402        4.66203822222104     
   7.72566378915852       0.250632458290195        2.33160521942450     
  0.485489516648167        6.55849038444978        4.82296186589137     
   6.09692248920564       1.348502796001915E-002   4.96235931741558     
   4.39874825972510       0.167333798302854        2.22952448224599     
   3.46048344198956        6.70267101805353        4.94945255382913     
   2.17036626048265        1.09151442889683        3.96089953299853     
   7.38536315804259        4.31406720063293        6.52543837168040     
  0.329762452959770        2.82076471676738       0.542515164866583     
   6.10186002217935        4.54243900733994       0.949846948524635     
   4.41882713048771        4.33735646305647        6.50622653980756     
   3.97172157114621        2.71476904706586       0.890335157536541     
   2.04319414212452        4.65911684271963        8.19264692425435     
  0.251569902891427       0.963371679225328        6.26529019903793     
   8.07962204987593        6.65066359349886       0.497702858832074     
   5.78490628381048       0.912596067290825       0.139202732743929     
   3.61109273152849       0.632389417857781        6.60309883739738     
   4.36014368119448        6.66004540946736       0.431148162904832     
   2.14224529698242       0.695755124992555       0.771076637774499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.112477706505     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.397327789344386       -1.53716819242665       0.333210171358508     
 -0.635233150649708       0.399316404963007      -9.271671676156167E-002
  0.182837990026691       0.332238163972969       0.915558378085908     
 -0.425364985680221       9.553416046106554E-002 -6.884492055387816E-002
   1.24457251556897      -0.201633039864929       -1.44543375903250     
  0.643849777701563      -0.225960859553704      -0.347567709029019     
  0.859882713648276        1.09796596923664      -0.298723304747675     
 -0.364612256048580      -0.449097899712658       0.156063445779167     
   1.13511628549079       -1.38605986294127       0.591325897300828     
  -2.07208349953743       0.575580444218514      -0.333358849133782     
 -0.957375081319461       0.925365617081124      -0.294299932840839     
   1.37537756183530        1.66748418567239      -0.494848910252913     
   1.41741250748714       0.770392033384842       -1.92110983782284     
  -1.92129706228798      -0.594938913090986        1.74247918741713     
  8.606405438953879E-002   1.25298367232493      -0.987493997818863     
   1.45233750644703       0.122991863974577        1.83460922402051     
  0.277813044259158      -2.545597173014920E-002   1.84022900166828     
  0.523884917136190        1.44419743178315       0.411269577012921     
  -1.37781058339954       1.276034545172453E-002  -2.44895034932357     
  0.606235665627008       0.201364049796247       0.535910169138763     
  0.627005756420879       -1.26116747567871       -1.21627494854002     
  -1.98388516993729       0.129712033617492       0.268446793162163     
 -0.251167184576258      -0.364955043495441       0.715886648710199     
  0.504518510170484       0.608151400339666       0.638842873835700     
 -0.883003474062109       0.724785843589964      -0.651348985961665     
 -0.412121102955985       0.717705967401138       0.679311047303672     
 -1.173215138243271E-002 -0.352552666485535       0.417998059610194     
 -0.683296290119183       -1.18473531736110       0.385274296338220     
   1.80155553002332       -1.00232153590815       8.796854217232028E-002
 -0.918291210700574       -1.58762517950097       0.254399570511021     
  0.446015270312810      -0.176218018205899      -0.186449336199932     
  0.111974178623724      -0.244077807972369        1.05143106308212     
 -2.958868359338045E-002 -0.710700374598949      -0.758665885792211     
 -0.262124784735038       0.862575389804385      -0.495101174494597     
  0.950911573853293       0.328155662088652        1.20178169903776     
 -0.444520003620703       -1.00034582598979      -0.222981503933616     
   1.40022521347295      -3.500852980295505E-002  8.201708690172178E-002
 -0.822385244529272        1.05590582874710       -1.31665710924524     
 -0.508051153833829      -0.240824288485445      -0.395745729748938     
 -0.311214058732822      -0.774397762452987      -0.176010589206443     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.13121837079680       -16.7415297972187       -13.5979442799291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.32967417801001       -18.2027958124296       -9.03530383414960     
**************************************************
     Configuration num.   1275
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.796968722685014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08391305634609      -0.302508509073703       6.915676144716393E-002
  5.014140656194490E-002   8.03613986745678       0.409251202745287     
 -3.792547766741041E-002 -4.335602111945255E-002   8.06858872770948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13886801178707        2.45714909799378        2.23235104680136     
   2.23017363040869        2.88846406858226        2.50451278243269     
   5.98159648903843        6.54757452542104        2.35459502022400     
   6.19551698438836        2.17726228750350        6.22811649750058     
   1.99436997386925        6.83908322224381        3.07774516474696     
   1.97163604817147        2.83792923898795        6.61365223913501     
   6.02625711710008        6.20400673570365        6.70794931583074     
   2.02049380107621        6.85290759350047        6.89141707781865     
   7.83988573172009        4.48005384915557        4.49585437282542     
   4.35267757835526        4.42472967298990        4.57925368466654     
  5.024245427310994E-002  0.636881576907622        4.32123896137469     
   4.01597981959461       0.436763696228158        4.51199237968797     
   8.05129342524575        4.46107047234581       0.670984277832935     
   4.17743373164364        4.62499071094785       0.373565442677801     
  0.104113985179593       0.731070586340319       0.383775377598063     
   3.96878388110938       0.626816495788689       0.316746082189961     
  0.269188317951573        5.05046444729125        2.48979055675724     
   7.60523840508701        2.32216846173190        4.12903721630919     
   6.07958205511430        5.34135237254875        4.56758349237645     
   3.82694345124852        4.82899310981401        2.55612819271195     
   4.66987014020478        2.40296450549609        4.50937037689585     
   2.59695427130028        4.01085903919834        4.67151352530724     
   7.76516993095885       0.191834850430508        2.31840973561347     
  0.503233277311901        6.57163587533311        4.87232059591557     
   6.15443338755144      -2.475989292199930E-002   4.87178695308094     
   4.42676947656952       0.210867834841202        2.16477476646592     
   3.47327369386932        6.69763240613934        4.91690830501014     
   2.17222817174350        1.09896004635810        3.94161355351538     
   7.47016040907696        4.30820951630382        6.48067464110448     
  0.382616791934670        2.87158726543083       0.518423325159722     
   6.08125639269209        4.54798749684679       0.958465995742596     
   4.44391253903235        4.37883585572723        6.47588370858541     
   3.94097759047664        2.69084342051380       0.853302809817084     
   2.02905535084068        4.67654806069400        8.16974945560933     
  0.320479782918672        1.00477282709391        6.24859669336222     
  4.374968698001500E-002   6.90633660479658       0.398356606300742     
   5.80111059280416       0.961810325887761       0.149770673086178     
   3.61185972596924       0.627283121612588        6.59940428554461     
   4.31275372346741        6.63764661497756        8.44973586331499     
   2.14470659722255       0.694289650695730       0.777379304259157     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.170353075802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.600419627988659       -1.41719242180816       0.110223342145966     
 -0.483768827671342       0.487497764120473      -0.316994256277277     
  5.959113990481937E-002  0.107134428273145        1.05420199514311     
 -9.295863522876915E-002  4.806078717897137E-002  0.285313118612657     
  0.922869929814273      -0.308568744703296       -1.32514871099986     
  0.711421396458607      -0.361221177125885      -0.194164675799397     
  0.863983558856997       0.884757944814291      -0.217631776293061     
 -0.204629912282240      -0.417819787064920       0.161099777245677     
   1.14835474140337      -0.544714895512963       0.313502485604112     
 -0.827462574374108        1.44325946964128      -0.890302048825702     
 -0.669874025316851       0.542867122193537      -0.407699842738392     
   1.16501350709525        1.63779893871764      -0.729355603706787     
   1.44155587710566       0.944808577671321       -1.64467976876935     
  -1.41489374727482      -0.147671922375634        1.66803699523833     
  0.302620978149073        1.29080197711437       -1.04837682040196     
  0.950829916065153       9.095447240481802E-002   2.22165741157539     
  0.178382989269565      -0.297112238758271        2.03534134608617     
  0.381034239474675        1.68399391957772       0.284401595622059     
  -1.37722831678943      -0.730439982269910       -2.14803830803266     
  0.517333512874067       0.127505261146473       0.680419264921413     
  0.320598244497766      -0.977571248148951       -1.31748604610180     
  -2.79447523421048      -0.353887153085903       0.340354887743130     
 -0.260309137497722      -0.199424060593934        1.24917131634875     
  0.655201295281759       0.724255252549620       0.312333012304976     
 -0.954403503946902       0.898503050283703      -0.158474208423110     
 -0.394222381911907       0.532090704362339       0.995064545001100     
  6.792076222533280E-002 -0.130962452727763       0.466438833457734     
 -0.537268558567573       -1.26819353458626       0.495290694763939     
   1.18991117727797       -1.12534485936923      -3.616136973669274E-002
  -1.26533428233534       -1.65075945919730       0.505146252604843     
 -0.163763050182267      -0.347681049060274      -0.593144841693628     
  0.299133712205944      -0.504867358876994       0.701484247544732     
 -4.830567291610523E-002  -1.14061797853224      -0.565548762505184     
  0.723225454136956       0.857696982345447      -0.513184157688753     
  0.420874941118303       2.853037661795080E-002  0.749366216716918     
 -0.678325059513557      -0.969465716269380      -0.305748004511129     
   1.63057887887948      -9.209572217200071E-002 -0.239880178034234     
 -0.699610865784187        1.19246358721633       -1.60768435679866     
 -0.450370331958010       0.273926746508466      -8.932956651963070E-002
 -6.318538611836517E-002 -0.841787449472065      -0.276409550850885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.475129755011874       -17.9937960661542       -7.19830376482768     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.5084828352077       -19.3055376007507       -11.6881715194431     
**************************************************
     Configuration num.   1276
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.796968722685014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09236949597002      -0.309244425685257       5.651980586112354E-002
  5.025042102915749E-002   8.04334548256200       0.395888870099941     
 -3.789867117493225E-002 -4.332537620934056E-002   8.06288568647306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13700209349706        2.44859992534735        2.23567290215154     
   2.22115938423972        2.88684557072525        2.50357641460424     
   5.98289932244140        6.55530663482315        2.32293927276953     
   6.19791963770115        2.17757468106895        6.20210761811047     
   2.01899276814300        6.85490926277537        3.06689846106492     
   1.97050879042224        2.85585872520852        6.59907612318073     
   6.02909987341464        6.20234522771486        6.66049897164146     
   2.01740231494559        6.83975684160070        6.87423710380394     
   7.84588223608066        4.45059657553393        4.49941571379113     
   4.34609972615803        4.39137236313074        4.57311952886304     
  4.236132302463842E-002  0.653151384854549        4.32867093171698     
   4.03793123171453       0.428024011007392        4.52685977130148     
   8.06949961962561        4.46512717797558       0.631094820829071     
   4.14413108233273        4.59908156790941       0.369695145245410     
  0.111585145302768       0.714871446052309       0.382334285684029     
   3.99480788999725       0.635320076294445       0.300804005198788     
  0.275368374354007        5.07761231724737        2.50796105516373     
   7.66908626209790        2.27029131044366        4.12062869096950     
   6.07575692088834        5.40343944485247        4.47605415440555     
   3.85126713454339        4.81302107522154        2.60126709678253     
   4.74776637167377        2.34750434584693        4.50181168638829     
   2.60715912181569        4.02354873034679        4.68679104671187     
   7.79973708442801       0.135098296478725        2.31829801211637     
  0.535299788691843        6.60504387847441        4.92294458588407     
   6.20160012146899      -4.941048224545389E-002   4.78740516998704     
   4.45254499491478       0.257926000403226        2.12046562699684     
   3.49178474083602        6.69435017830224        4.89670402205581     
   2.16164002330412        1.08529143086484        3.92828958889233     
   7.57668328120077        4.28682611641073        6.44435166037875     
  0.411566936135908        2.90262345432483       0.505819560455159     
   6.06779925438325        4.55379607275674       0.964630049884785     
   4.47131909165221        4.41756314934017        6.45904388945880     
   3.91151318787355        2.67129362086656       0.805847140079556     
   2.02356621025917        4.70817082409183        8.14152853749441     
  0.395708047749053        1.04607095974544        6.24809818681868     
  6.650519535400817E-002   6.85231701047249       0.380132603638824     
   5.84898483656009        1.01199137858641       0.156376043484418     
   3.60405971396021       0.638816514736880        6.56970820462530     
   4.29389232962884        6.64993176842072        8.38791117329395     
   2.14298754424017       0.680903587247979       0.780621165462472     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.483114637937     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.542376195084297       -1.27911524219928      -5.641594857047654E-002
 -0.525205521888403       0.362547448984978      -0.319771947722034     
  0.162925165470363      -1.882600557827295E-002   1.13249971733929     
  0.384822062324422       1.952794809497780E-002  0.727545459139220     
  0.536117804314608      -0.287757758811889       -1.12298948570627     
  0.622987385665867      -0.575963984338545      -6.913019266750210E-002
  0.969310645990912       0.703104701944889      -0.322396432608231     
 -7.359110249899019E-002 -0.176787322686431       9.853468344908654E-002
   1.07533308184657       0.305191073434296      -0.143362207198034     
 -2.036299512225542E-002   2.03171973043716       -1.28926614465168     
 -0.121832347162272       5.257913625867858E-002 -0.466855972992505     
  0.814974732567842        1.33725640085059      -0.897324845492725     
   1.33435489586965       0.973861115793751       -1.08100201669489     
 -0.917829268228431       0.315373352901566        1.58461926131598     
  0.340510750106444        1.14310434866968       -1.00739832091936     
  0.350744608036728       0.174148885604718        1.87886861591618     
  0.140622182428322      -0.557632336572308        1.58010788514725     
  0.203698937425152        1.77248599632643       0.143963251337752     
 -0.927059840679983       -1.47749241461968       -1.34544748553884     
  0.354375360028419      -2.656846349761604E-002  0.359958798575922     
 -0.153419020672936      -0.426645416151577       -1.48830729115042     
  -3.05755778480190      -0.662954860788799       0.282627015403498     
 -0.265329646136452      -4.573152207757137E-002   1.40265347621791     
  0.480528795916450       0.755066595051992      -7.367173334952358E-003
  -1.14311835671514       0.931907038890363       0.356236618906829     
 -0.333654935983250       0.377747334577230        1.24224838996494     
  0.199671349566373       0.127834156704368       0.446236295618197     
 -0.209677010580114       -1.09225023850195       0.405274729057886     
  0.435822764343107       -1.05060998624191       8.429882559863668E-002
  -1.36877736249741       -1.55682847537458       0.736951310919798     
 -0.121911381604065      -0.569396315202447      -0.799383157634334     
  0.417582704240811      -0.726812293852515       0.590221039445139     
 -3.206051901236907E-002 -0.896910381699961      -0.437504914682431     
   1.01662702755621       0.683507375447228      -0.301041842876445     
 -0.202449708481422      -0.286010051490388       0.371045213886089     
 -0.881687536760387      -0.584386706883591      -0.358320353292877     
   1.31054860580399      -0.294314098834378      -0.419276851659997     
 -0.388374120031721        1.21120408869146       -1.30323528111206     
 -0.216585476526382       0.170650190923175       0.111066811680992     
  0.347882457862981      -0.846629355437369      -0.310535331633715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.05380921635314       -23.0251101467595       -5.34892858431801     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8024958763280       -19.4131109664921       -11.7100005862758     
**************************************************
     Configuration num.   1277
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.796968722685014E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10326849143726      -0.315636539682851       4.710582767370243E-002
  5.034921145931488E-002   8.04881116338825       0.382302412352242     
 -3.787265799777707E-002 -4.329563820926803E-002   8.05735142188965     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13565241135549        2.43689383172172        2.24174596049150     
   2.21208346241175        2.88458782727847        2.50198997246053     
   5.98546010377782        6.56006457622046        2.29478668848125     
   6.20281849125442        2.17685265440948        6.18018875367716     
   2.04553644162143        6.86909503097102        3.05470872635266     
   1.97119409245314        2.87365891131547        6.58442846913508     
   6.03379607341575        6.20121049016583        6.61726697392427     
   2.01351897653924        6.82503835677929        6.85987537335104     
   7.86269965703641        4.42266050387003        4.50551088848620     
   4.34088620361889        4.36665137316434        4.56235899600970     
  3.370714223300538E-002  0.670833849570976        4.33486326642470     
   4.06227746535556       0.427619099055002        4.53920026327064     
   8.09275212247046        4.47362799610364       0.590257789901308     
   4.10926348102207        4.57293515188776       0.374853624316356     
  0.117345984227753       0.703872138928502       0.376778216084383     
   4.02342389441333       0.645957061552812       0.293943305428925     
  0.286689418778149        5.09659481276523        2.54881451626786     
   7.74264503552606        2.23983019096354        4.11679293313859     
   6.06020362604526        5.43877340919558        4.37155957413741     
   3.87616334323525        4.79694941876138        2.65330041113732     
   4.82601194688554        2.28852687924427        4.47154338821174     
   2.56982796995482        4.02773805425428        4.69905656805263     
   7.83459493153047       8.107871161752722E-002   2.33339019829096     
  0.574261228116561        6.64836733133834        4.97232130632272     
   6.24102082351032      -5.584663432843987E-002   4.71667885746089     
   4.47490030825663       0.304686194534205        2.09529959869373     
   3.51881448368943        6.69221051015099        4.88238330552865     
   2.14360823883156        1.05597039032924        3.92012199930469     
   7.69005723330310        4.24583108279394        6.41257277328085     
  0.416633328480059        2.91005385046322       0.505907184018580     
   6.05825967496848        4.55080879395571       0.963322634590870     
   4.50197872633930        4.44043042645530        6.45484728609705     
   3.88182874954649        2.65153321133081       0.750281151603129     
   2.02764673955132        4.74667054403390        8.11232301609088     
  0.464773858634763        1.08637810938236        6.25818323455401     
  7.534390164830647E-002   6.78701965632537       0.358461555391342     
   5.92067857194907        1.06146271323412       0.157828031595254     
   3.59523077113528       0.672166703456941        6.51678522371746     
   4.26883170613200        6.65325269729285        8.32458598242047     
   2.14002008080939       0.655477855245558       0.786291782622511     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.795805990412     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.277504723328298       -1.08268392685611      -0.206910352329956     
 -0.726836146024459       0.147446134527910      -0.219435562036649     
  0.391984818919113      -0.117395024001232        1.08501398363628     
  0.869140661899561       7.957222916165269E-002   1.14606689511562     
  0.108320153813125      -0.255983852177239      -0.883044838524574     
  0.456688549288254      -0.788373372837061       9.070510659745842E-002
   1.02742969477243       0.525229663884316      -0.487487926220408     
  0.109007169988603       0.206744135509814       2.507132712733840E-002
   1.12148384970644       0.882635156181910      -0.708913770101704     
 -0.161508875536808        2.22543605525974       -1.28148065636569     
  0.556651633479618      -0.454927512330930      -0.465940946612806     
  0.420423264423667       0.886524516648314       -1.06075108707621     
   1.19570495893193       0.609078412510426      -0.450985002942754     
 -0.396590572432127       0.732212440468747        1.37662818153129     
  0.265819897173602        1.01139780737889      -0.828244978058892     
 -0.243492082832624       0.270056666383569        1.02689028474243     
  0.145883486961678      -0.717530032654387       0.886977688086344     
 -8.715878809236856E-002   1.90758080455990      -2.034453878531464E-002
 -0.445726789287457       -1.97939901778266      -0.272016951533801     
  0.156641779009343      -0.205455875592360      -0.132282419927015     
 -0.627597460781138       0.250236922939294       -1.61837830178881     
  -2.27484333289162      -0.603643819782783       7.569135719301275E-002
 -0.267297712367320       5.535711234798764E-002   1.33912968681504     
  5.849171883929512E-002  0.624618982696137      -0.350174295317334     
  -1.16355363032170       0.808972783229035       0.784980174183101     
 -0.235583302416453       0.237849851557843        1.32225706641241     
  0.328108058380258       0.324212035378178       0.426255838952724     
  2.120915527590794E-003 -0.793357279247167       0.218497930725160     
 -0.220161548023921      -0.881427748147647       0.372927485837069     
  -1.25987687361188       -1.12095920056347       0.912643830132128     
 -3.108346959126002E-002 -0.672287572968328      -0.861963661726583     
  0.476378992732772      -0.921463525478087       0.256357808682447     
 -2.014932459585751E-002 -0.623609695422756      -0.272046768301594     
   1.06782696170647       0.351947024922410       3.539983184482667E-002
 -0.836713030686858      -0.652038518994048      -1.146503738212057E-003
  -1.06380777315907      -6.873997787321001E-002 -0.405076031446476     
  0.638272812451188      -0.606864781209816      -0.425463718023798     
  2.044667924510639E-002   1.06993242354836      -0.418662504695305     
  7.988697756931128E-002  0.153154704942266       0.317834661655246     
  0.843908912134500      -0.826381149210544      -0.325793069456013     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3786793083508       -25.7216008102418       -5.01393364613601     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.3874342681627       -19.2541976115453       -10.3208981587281     
**************************************************
     Configuration num.   1278
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.857038779609964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11203265065651      -0.319922955471989       3.813583844422094E-002
  5.044501372334462E-002   8.05374338440543       0.368615838229302     
 -3.783290063820930E-002 -4.325018799934801E-002   8.04889310302284     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13071932869468        2.42602730507319        2.24663078436536     
   2.20182179386196        2.88320248225718        2.49889544644564     
   5.98550112398025        6.56672907245438        2.26789983315608     
   6.20647983018571        2.17860412446373        6.15903727830653     
   2.07257058923046        6.88479676527731        3.04003403208350     
   1.97184063608426        2.89026954455829        6.56693897824420     
   6.03815836682847        6.20274426826025        6.57280194230369     
   2.00954877373871        6.80955144022309        6.84398050089285     
   7.88183259312149        4.40128413045330        4.50633614122130     
   4.33114743370392        4.35186289443874        4.54371574511128     
  2.833992556949218E-002  0.686940886584087        4.33769905457730     
   4.08481302611655       0.433317111999470        4.54697532931388     
   8.11764461630698        4.48667187733527       0.546873607147638     
   4.07343542887272        4.55230283515345       0.387694118016072     
  0.125792480579304       0.699292611607275       0.367069606340538     
   4.05058249226779       0.658761182812292       0.293047046739562     
  0.301015171615633        5.10340711621121        2.60239141981959     
   7.81248908945955        2.23119434762112        4.10615709936517     
   6.03294875637658        5.43857948793259        4.26592195696818     
   3.90047905190306        4.77955355864237        2.70218234756131     
   4.89035638552911        2.23397373199654        4.41275905725645     
   2.50313933616507        4.02639279693673        4.70785579982060     
   7.86821965845317       3.330550576443125E-002   2.36199950626902     
  0.613142512921499        6.70510900731925        5.01571392762790     
   6.26476064613738      -4.915865283132520E-002   4.65920069956497     
   4.48984572159999       0.357133525810426        2.08994436871181     
   3.54805172482295        6.69791857991087        4.87082629512136     
   2.12621177962736        1.01699339959224        3.91086356974073     
   7.79518653953688        4.18963447843482        6.37984523049460     
  0.401122146800962        2.90568240644328       0.517649698710975     
   6.05022183966643        4.53506728138268       0.951954702074432     
   4.54311646244679        4.44918984878122        6.44879547049039     
   3.85733496930750        2.63867144928165       0.690671959649538     
   2.04263123811563        4.79250128140044        8.08048417022069     
  0.520131340593270        1.12016824557043        6.27544038041839     
  6.514920961857901E-002   6.71999714900750       0.329372323460583     
   6.00461275753950        1.10309601015214       0.146219520218601     
   3.58794705075078       0.717937277184830        6.45022281176816     
   4.24620783040734        6.64175676648654        8.26481064508088     
   2.14273308882694       0.621560632409989       0.787998228429954     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.847459123965     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.535002075468004E-002 -0.846087303352480      -0.468760736084163     
 -0.972688016346674      -8.608346520400724E-002 -0.130259082585887     
  0.605523592935727      -0.185196245536925       0.894582803547086     
   1.15876158265561       0.204835610411045        1.45793571248905     
 -0.277269129591785      -0.221935172260313      -0.732601794655413     
  0.290381141521023       -1.00715134194510       0.353881473308462     
  0.929538962027955       0.375655990413647      -0.487360318015890     
  0.407844757336606       0.718138997862120       6.711832618466779E-002
   1.23181470978727        1.14739258783104       -1.19677632546987     
 -0.570009517537677        2.16635463115918      -0.896924747100729     
   1.12637039210024      -0.838994460510490      -0.469025181722576     
  8.222011338369326E-002  0.455484804918916       -1.24212564072010     
  0.928290242524767      -0.221466134378358       0.100788392967768     
  0.213203013864429        1.04960515704167        1.04156981856402     
  0.133667318362769       0.938611028334375      -0.554147038631015     
 -0.675928924267618       0.251718154015502       0.127444599693565     
  0.210277675130610      -0.699195671139779       0.253149536587474     
 -0.356727444995006        1.86627624396779      -0.120601081796005     
  4.584454188165647E-002  -2.18213302279055       0.739681239523866     
 -0.142554166004366      -0.305282931628022      -0.700014381017319     
 -0.988264411325564       0.871865914150016       -1.48164811427798     
  -1.14884763817721      -0.313409972313973      -0.276394586751943     
 -0.261166267599985       0.101222860630671        1.17493370376232     
 -0.539033324378732       0.410187968824023      -0.736148117344756     
 -0.902659514808249       0.627594942573454        1.05041616893081     
 -6.400638301072185E-002  1.447858409973386E-002   1.42022742897715     
  0.449143474328799       0.427257047745322       0.427164030709683     
 -1.194831755730372E-002 -0.438641855322775       5.905442248276349E-002
 -0.657534250687551      -0.651921358893564       0.611681677015327     
 -0.948811242685108      -0.527026484911417        1.00786358115394     
 -4.449106268201300E-002 -0.593231046246826      -0.795019801145163     
  0.431719485946741       -1.10806144834069      -0.174674134273323     
 -7.989603486241365E-002  0.159984281686933      -4.552164833183653E-002
   1.00712653687513      -0.126706852506229       0.413512121677898     
  -1.37021630794480      -0.981032422560199      -0.436324368114682     
  -1.16224930894822       0.637216852294545      -0.425268043553169     
  3.897567133179613E-003 -0.916556660772969      -0.289926179339699     
  0.381543697936323       0.796851319230037       0.301313447416205     
  0.400699528833295      -0.203739621997619       0.436168141019594     
   1.05069426052505      -0.779887146441012      -0.271042682684457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.5643414412912       -22.0157463163282      -0.367856832920272     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.4859339307097       -18.2211274782998       -7.48884818497249     
**************************************************
     Configuration num.   1279
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.857038779609964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12293530185261      -5.853687473331835E-002  0.114758564972095     
  5.094325161600405E-002   7.95509606097288       0.124876546208441     
 -3.779690551494336E-002 -4.320903874100806E-002   8.04123519446956     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.79532099448150        3.65491870064278        3.58664761688382     
   2.84564685259036        3.92839782453335        3.56531065829098     
   7.10436764037707       1.600479905168860E-002   3.13311027693790     
   6.70601651531933        3.85407285154893        7.54290389596024     
   2.70337705538626        7.72097823926394        3.71772254043724     
   2.65390795121604        4.25688160454959        7.78483466510437     
   6.75068299589509        7.48503888517457        7.55394349483323     
   2.94124240366736       0.111572587516689        7.64159231725102     
  0.842761180128271        5.84079540235576        5.53199182292895     
   4.80021703672052        5.78734748756368        5.58704712890923     
  0.784310522184326        1.96283530133953        5.46987751793764     
   4.92659131461446        1.82618582946556        5.42898929137950     
  0.743984217283569        5.97998720861621        1.41947586168402     
   4.86342154298149        5.90791934087482        1.60160092883370     
  0.857113686462646        1.96597888904277        1.33086436767707     
   4.86433867215027        2.10897200664977        1.41726192404814     
   1.09614902354477        5.93782890962762        3.47999166388081     
  0.585498636114882        4.04935659775638        5.34203547088495     
   6.78983794129653        6.30160020846938        5.19149277758582     
   4.55928168012440        6.03592385498786        3.55232517675396     
   5.45646849820711        3.83578185815462        5.42460441050292     
   2.78419810281741        5.44174875683720        5.77422394259204     
  0.677481809761407        1.77658816084660        3.28500630945910     
   1.19054589462085        7.71634307775393        5.38727189429207     
   6.58368447011218        1.86676141401272        6.19587862896775     
   5.38397004719918        1.58318389751479        3.53510828202562     
   4.56965214731488        7.76863651326552        6.07596288188495     
   3.08895810937854        2.01084355980296        5.14394544770231     
  0.511204603567942        6.02675034637194        7.55838797085478     
   1.14907189046131        4.03934439669769        1.63967414465921     
   6.96184573870415        5.80969897805856        1.63714531072765     
   5.07946907937524        5.39878827750087        7.63694735857625     
   4.70765849355966        3.98368387491262        1.91075317843506     
   2.90098433673288        6.20979578363000        1.39986224880893     
   1.29602336466508        2.13582768424621        7.57547593166491     
  0.516500995106532        7.87876827578018        1.18334500575861     
   6.93565528697327        2.67059486713798        1.35762981205238     
   4.56865895301028        2.43347342473099        7.62357787840985     
   4.98018632668716       8.559746098242702E-003  0.922148318979719     
   2.82486902106580        1.73918652954412        1.85832002868607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.421648334406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.42735478491885        1.55878053106995      -0.801629961265364     
 -0.852372729548633      -0.291227209080273      -0.203716530947782     
 -0.683094349934729       -1.53942691805047        1.22072652495248     
   1.18566624095012      -0.682393581813814      -0.568880208626968     
   1.26826715547146        1.18317088620875      -0.636808023818412     
  0.784350927363680       -1.83836761251177      -0.229075803529294     
  0.185220619169231       0.948939234423668       -1.08529957902034     
 -0.905140405198617       0.944985101421934      -3.614916057939978E-002
 -0.953446023153642        1.32145843828751       -1.10128380905374     
   1.24749270810099       0.600841773670894      -0.366824663804954     
  0.367406902559139      -0.397691406086918       0.458612533357301     
  -1.22318634283685       0.195569603626115        1.78077428999261     
  0.980546510381865      -0.652827116585023        1.51451249274223     
  0.394731263174422      -0.260780466467639       0.405839856670531     
  0.718567794396391        1.27610227828831       0.955426015266928     
 -0.162708668260026       -1.37684163910923       0.252596677214340     
 -0.119131828321740       0.459694401875183      -0.933731394268488     
 -0.703134323369704       -1.69642526046844       6.519596979111275E-002
  0.341927636046050      -3.514257853919246E-003  0.792195193102633     
 -0.354304768101650       0.349369291814025       -1.29767940255733     
  -1.79703004991049        1.17102375748340      -0.921915793609802     
  0.953334846500132       9.764346619582920E-002 -0.237368752948809     
  -1.37737782998363      -0.108127444430488       0.279052585725002     
 -0.528880652189196        1.08203647992902        1.20616808984226     
   2.90182312897982       -2.00042468667692      -0.460692450050975     
  0.401457090087064       0.280975328753882       -1.22277110979517     
  7.925665276366337E-002 -0.322718077702918      -0.295868196328597     
 -0.871329713633958       0.441181494361699      -0.712517190327055     
  0.497529045290282       -1.52470809860164      -0.930658752624996     
  0.329710098702735       9.664665040315203E-002 -0.385649736782014     
 -0.549035961747173       0.122386007519317       0.731561007975860     
 -0.924216388706159        1.47009178152398        1.24980910874591     
 -0.671399646026394        1.02295208568885       0.651056197967842     
  -1.35248756013108       0.167412780418460       -1.01521309905032     
 -8.733291437675453E-002 -0.126137728309571      -0.402572455251025     
 -0.131804500037391        1.55266861704604       0.865157152403487     
  0.633446817596580       -2.20946021277734       0.628637505551404     
  -1.08615796600680      -0.213432845578636       0.556080106253510     
  0.755912203553233      -0.650499785480456       0.719805855619170     
 -0.120119846557717      -0.450704673213087      -0.477281147927914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4880360740348       -15.6489754863255       -16.3207747445774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.19121701654471        5.37230628347272       -19.6764345211013     
**************************************************
     Configuration num.   1280
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.857038779609964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10993829936998       0.169063820265893      -9.520642803971011E-003
  5.151406513863537E-002   7.96866200045481       2.136410508284367E-002
 -3.952394593431430E-002 -4.518337381816816E-002   8.40866046393037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.16899031310987        5.63737540553306        5.54655379075893     
   2.34616868137782        5.17430365641895        5.34432925410866     
   6.52607520572972        1.69189893310231        5.63311895056438     
   6.39451821225767        5.63342987648154        1.18556409759010     
   2.19839948815366        1.39883020150478        5.12618133305393     
   2.43765534659081        5.08009961548999        1.34215560149318     
   6.24289610184585        1.55227091781490        1.33752966522066     
   2.14489151070353        1.18332828442950       0.924092377812006     
  0.182830635720823        7.47146340244774        7.63826742043646     
   4.18190251179635        7.38345287603562        7.58165888985853     
  7.020462010754323E-002   3.46300616538203        7.57143907711055     
   4.14955427929601        3.38188383054533        7.47740666475496     
  0.408611006618194        7.21955166413850        3.36074767998524     
   4.04996294239837        7.43017783795101        3.44562773287808     
  0.249389754274622        3.29136905358666        3.04920955940996     
   4.31067218342974        3.26885655645916        3.30696991955214     
  0.792097339721454        6.97064802692484        5.12889691442996     
   7.79375168526351        5.60071181355906        7.62230694057525     
   6.29047149401054        7.77000465230006        7.19392651749265     
   4.05547316171752        7.22684566263627        5.57352613141513     
   4.36810544284153        5.28915320519019        7.83471908866736     
   1.96816528517501        7.19704100449177        8.33501436531107     
   7.88735911066479        3.72901032152735        5.67073704324302     
  0.635861152235097        1.33508814567922        7.09819015619412     
   6.14021411227058        3.26721931596234        7.96894071313999     
   4.65905019467176        3.59954911418163        5.40080024502272     
   4.03569698758711        1.49789503699583        6.96537338966007     
   1.95855583154687        3.61222844400816        6.97779881520375     
   7.93488973155504        7.90519035519604        1.40136143818843     
  0.442262077634258        5.30862958491026        2.93920410100710     
   6.09763508001951        6.89250420195121        3.65855608962716     
   5.01251895271810        7.64798116237526        1.17923558883541     
   3.90695361356590        5.46324936430074        3.01143835728460     
   2.36976647535136        7.82041288521209        2.98655994049348     
  0.544818350257444        3.27982461860259        1.09840240377950     
  0.294961022035916        1.46183236548426        3.69096471284598     
   6.21089263379259        3.80973245783896        2.67098320566259     
   3.79414471038060        3.00865352632538        1.16678399387165     
   4.64505277009378        1.38089663772386        3.55985357004229     
   2.50089918901660        3.09389192298894        3.68557430870724     
==================================================
     Total energy (eV)
--------------------------------------------------
  -310.312388067745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.277615504552332      -0.135168587111060       0.186922305675786     
 -6.221948847935813E-002  2.019102322197961E-002 -4.149688966247470E-002
  -1.67131365365257       6.228693085737318E-002 -2.363554610571901E-002
 -0.464467185175508       0.537926811966016       0.546132895506037     
  0.918992395491838      -0.896612503068130        1.81259660697577     
 -0.299483327123948       0.176278167108754      -0.987293849662129     
 -0.843658510640501       0.444006426513468      -1.121810134905920E-002
  0.201725330453524        1.83152513815680       0.874824595652009     
  -1.21631738222191       -1.76558160930930      -0.394255930004667     
   1.05749725375321       0.416685964433975      -0.407515274214958     
  0.198526299724350      -0.154058644997522      -0.901978478868592     
  0.613673894171710      -0.740282450729912      -0.214741670634917     
  -1.39905623794346       0.987702408169373       -1.44472189384483     
   4.99590284036139      -0.906955772372805      -0.357082877620301     
 -0.524758060170116        1.07728318960372       0.802835476087230     
   1.34430129392976        1.11308011675428      -0.413516080289697     
 -5.508336675257955E-002  0.126778541761745        1.06091440691865     
  0.373006779528401       0.764093385326410       0.483564187839130     
   1.78031860771298       0.548547116414100      -0.679549950493975     
  -1.27481934503112       -1.27595855750244       0.531127340499807     
 -0.484915312317581       0.529071528113294       2.800265440346639E-002
   1.30305784906559       -1.37654504251160      -0.970111855756776     
 -0.758419857512445      -5.059508074735816E-002  -1.15930320536928     
  -1.08542507508391      -0.512023177404829       0.532676229970500     
  0.967227178135458      -0.688387798027219      -0.368426886132901     
  8.752541532913452E-002  0.869649112218635       0.838586174641863     
 -0.505665170109020       0.214280792326697        1.11548465462956     
   1.56891893636690       0.447701842121679       0.760338649243782     
  0.513653843533330      -0.253888882358284       0.559699504531470     
  0.700207394187299       -1.61444234361620      -0.178477272991494     
  0.267067476343852       0.616479777922363       4.865567503168619E-002
  -1.94428966646928      -0.249203070340320       -1.10844111175754     
 -0.725629462065365      -0.483367211096092       0.508574818087573     
  -1.45948818844259       0.233903647550785      -0.469325469821222     
  0.466206113861991      -0.699299130010494       0.546154345478542     
  -1.60253989138326       0.641845472289168      -0.644409445659571     
  0.484801908698073       -1.54461466649641       0.870546414315750     
 -0.311155230433688       0.300783220234816      -0.995067132705095     
  0.345428051167419       5.737250814638247E-002  8.061276144884538E-002
  -1.77919522714155        1.32559930368648      -0.417433435551294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.5225915168815       -62.8727904851297       -73.7095266043799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2140597203955        16.2890537508669       0.186047496825826     
**************************************************
     Configuration num.   1281
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.857038779609964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10514543061849       0.164250526858018      -1.671058114584173E-002
  5.147221968654702E-002   7.96558761964036       2.606500070800324E-002
 -3.955130402122016E-002 -4.521464930543058E-002   8.41448085605743     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17286783980724        5.63858251248201        5.56918282517881     
   2.35464608586687        5.16129406125029        5.34461484042715     
   6.52582166189754        1.69438919932401        5.63815041781852     
   6.38351672463244        5.62147954897232        1.18316812384076     
   2.19362737702203        1.40358763365693        5.12791783803217     
   2.44766653648786        5.08046794837257        1.36454065385642     
   6.22967272160337        1.54522711784008        1.34762767165458     
   2.14636465020923        1.18914272485788       0.928912531340283     
  0.173866984362584        7.46827665647682        7.62113116117816     
   4.17213940353623        7.36504938475908        7.61508632273127     
  5.200662706501959E-002   3.46687740842185        7.57686783415535     
   4.16614177894641        3.40549550575590        7.48846612544687     
  0.437240365541320        7.22127492685220        3.37752637845582     
   4.06585637447081        7.45168237187832        3.43624448857276     
  0.234725540002889        3.31037648021939        3.06061109211893     
   4.32172797567807        3.28750317424601        3.31218083075207     
  0.733324629451343        6.93316236622370        5.16746414332639     
   7.81797570369734        5.58091389299695        7.58062512650881     
   6.25025870427810        7.79715803044865        7.18023760750062     
   4.04160629635577        7.20357090279605        5.57240241011881     
   4.27402422719248        5.28078628510870        7.75841544435905     
   1.98206928529820        7.22396251069159        8.38570903610485     
   7.84174257934490        3.73295132852631        5.70916468368449     
  0.698573032828553        1.36247359925482        7.11703229461193     
   6.08433283449732        3.21263122425666        7.89959221641228     
   4.65545248229548        3.59780933350358        5.45481295666427     
   4.03367147292796        1.46861263953336        7.00103594102329     
   1.96943081370870        3.60391822061661        7.02714367340920     
   7.93399483557909        7.93998313773071        1.39430368116178     
  0.461973435930912        5.35711250739358        2.88763057808799     
   6.04642630041786        6.89830204867777        3.67274858173595     
   5.00943020617941        7.59571038770812        1.17648699793957     
   3.90103359011302        5.44485833429257        3.07202537751073     
   2.31924308115877        7.83115253427443        2.97429179480837     
  0.526848666653443        3.16676616813616        1.07946884752939     
  0.331773111372975        1.44272071246025        3.63749753128807     
   6.21553066398206        3.83965343344900        2.68053918942450     
   3.79460164032574        3.00128819880361        1.19014221038194     
   4.61532145436444        1.38352074942479        3.58781526051490     
   2.48318179293093        3.08002103324916        3.68480112919284     
==================================================
     Total energy (eV)
--------------------------------------------------
  -310.049997844500     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.149234022440693E-003  3.076473218528124E-002  5.428539669767823E-002
  0.118375952343694       7.243862557406304E-002  0.357098699069519     
  -1.93262779088880      -2.112106443847542E-002  9.426850148542776E-002
 -0.247997302162241       0.812351192463433       0.520505166006777     
   1.14898987213095       -1.01600598207976        1.99168184513716     
 -0.339742231705844       0.121735626525815       -1.15345703986150     
 -0.704136937461108       0.329182325005473      -0.211866755042875     
  2.163960485604531E-002   2.19530210569842       0.836464057136217     
 -0.654260773613607       -1.42726599745845      -0.151948523844065     
  0.795818879729704       0.648280177040406      -0.909580629084502     
  0.693308111852180      -0.476850862489891      -0.617600409390691     
  1.334286502206657E-002  -1.63169939259333      -0.531748068274552     
  -1.63822413413157        1.24310173917033       -1.49470066844594     
   3.87755731478929       -1.06384487056553      -0.284308443030777     
 -0.222672270020857       0.528342000246306       0.350329816350258     
  0.746843574445766       0.935050753032793      -0.191233945100137     
  1.166703194532261E-002  0.202804465362783       0.801896673782385     
 -6.163357771165097E-003  0.890621883310144       0.929206336700435     
   2.10747742244236       0.241859239848332      -0.548337313219088     
  -1.35961425080805       -1.19210716337970       0.607085008343586     
  3.068835799111335E-003  0.907908981627864       0.520670393927642     
   1.02288326425945       -1.98026801803341       -1.30482986343581     
 -0.536237136857544      -0.140177041169578       -1.67913520711063     
  -1.55422811488655      -0.767920715846179       0.326638341217066     
   1.37204619597234      -0.383691716008853       0.194158023905156     
  4.908293278256447E-002  0.771104701293606       0.397423719566937     
 -0.591023993962137       0.296288266238320        1.03581150089091     
   1.43462606136986       0.673564253138861       0.365719712755099     
  0.258696153678892      -0.490838878361930       0.494123768432467     
  0.452958142831482       -2.09902272849467      -0.183178185979630     
  0.405888082788680       0.627510995694918      -0.112476375418634     
  -1.79418480005625      -0.224047814881097      -0.929988083925889     
 -0.798886218156911      -0.496426410189412       0.275014910653698     
  5.358868413128987E-002 -0.234353161637947       4.774215455596535E-002
  0.155062202694468      -1.835240536742473E-002  0.874655990071285     
  -1.96364135052351        1.12853112800809      -0.239246676944175     
  0.536403902471710       -1.61666560656525       0.865550087925943     
 -6.495614755272151E-002  0.618824115703383      -0.904646136592089     
  0.536711830254533       0.328256844151780      -5.129414587921641E-002
  -1.40744445471568        1.65908851206826      -0.465396831056179     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.1111132761453       -59.9334690855996       -74.3463295287943     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.1144672678118        18.3120288780508      -0.680865850034542     
**************************************************
     Configuration num.   1282
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.857038779609964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05740189716515       0.144315517822655      -3.130075610713503E-002
  5.109728342736941E-002   7.93187643050872       5.962691761862308E-002
 -3.954475245864936E-002 -4.520715962557380E-002   8.41308702090405     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17715648280356        5.64266372090418        5.68715457154544     
   2.40822691292085        5.09886482209026        5.34525427223175     
   6.44488831026720        1.70587346013941        5.66238115017499     
   6.31548178375873        5.56531868579932        1.21401070019816     
   2.20100524502818        1.39355805162953        5.17083298351690     
   2.46335274475388        5.09457116022442        1.46222242638360     
   6.14684874942317        1.52932907934962        1.41895184021115     
   2.13944406472221        1.26981718133476       0.977377394399546     
  0.133045322384411        7.36315312113843        7.55623564284133     
   4.12691511039320        7.30155761394234        7.68646543574340     
  2.774989910936114E-002   3.41189790774287        7.57246533799552     
   4.18747960361767        3.39660516429215        7.50532240242527     
  0.458010611007862        7.29639468018120        3.38372656282651     
   4.31124731073341        7.45010113379250        3.38178715350317     
  0.177065157993272        3.40772712746387        3.13058623901109     
   4.36318006268692        3.43129004664694        3.35684443932078     
  0.435275817659023        6.80265372542153        5.41254277530082     
   7.77055810123488        5.57458777437120        7.65390179644759     
   6.39784762988887        7.79386682432730        7.08882772534401     
   3.73676306266817        6.91392015939229        5.60454042074449     
   3.94666925244424        5.38739722017984        7.56532245461833     
   2.13986265736512        6.96540172692666        8.32363963845875     
   7.58718363931235        3.73059937637241        5.62719878976636     
  0.606661101701237        1.29433743889140        7.16603649702248     
   6.09553625804935        2.90110782352057        7.73024756745937     
   4.63786205113805        3.61968064877681        5.56109648090659     
   3.86838938769596        1.36371898058246        7.37110371404604     
   2.27395300972458        3.65063488860681        7.27108887983557     
   7.88024416439528        7.94429023032204        1.35905180122271     
  0.590263806353553        5.29823923031845        2.63427915965939     
   5.98260357496909        7.00115344574879        3.70782513799374     
   4.69203945703235        7.31554926905774        1.14066822039768     
   3.76308875786344        5.30291364209220        3.35861285589999     
   2.40423913048991        7.75625705221172        2.97375421808152     
  0.359049925359331        2.78198181939181       0.969805473286321     
  7.235559608985274E-002   1.34804663516993        3.50854646451986     
   6.23802916930347        3.70780615012659        2.85479096153571     
   3.85950046081230        3.11495478019408        1.20748004039563     
   4.57489445895433        1.44826200625376        3.67666564121797     
   2.16878981271557        3.32881902560570        3.66018369327566     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.133286560391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.672533992407001E-002  0.515604326854417      -0.636708553837064     
  -1.03079465282650        1.15686117138114        1.40911530596829     
  -1.18882245473934      -0.404423627588517       -1.36607100358777     
  0.621596737440667       0.853231151368467       0.725097795230985     
  0.455700452960103      -0.849226858242563       0.485749909926383     
  0.119955640204821        1.05572452134186       -2.34736413220544     
  0.411455784534905       7.498140761493895E-002 -0.280951305537393     
 -0.202153615507348      -0.580500091328597      -0.571876050244032     
   2.14447470381293      -0.894433442131758       0.548369933739025     
 -0.940357284270833       0.310710266609650       -1.81685288728819     
   1.04921967645869      -0.732072704250210      -0.387340015936398     
 -0.923482269222886       -1.05428267212348      -3.673758488995582E-002
  -1.45965857003011      -0.338022011719355      -0.471406229476212     
  -2.36821568361500      -0.537196161787193       0.100496722241227     
  0.388727378520449      -0.962500634911163       0.244210321348719     
 -0.855022688738837      -0.766282814264376       0.628382610922910     
  0.590769472004082       0.569951254824283      -0.901403215513994     
 -0.814423932220984      -0.598966656938508        1.26747071575420     
 -0.786598030270673      -0.512868302779655       0.322929645987150     
  0.635908813890903        1.79667543386653       0.133595554773077     
   2.66506069174974       -1.35694787493382        1.10526312302667     
  -1.45987997704545        1.08571750974256      -0.164778991871269     
   1.36257202215851       0.117857705197700      -0.275665579149566     
 -0.183124015287813      -5.274253718439353E-002 -0.881846740701360     
 -0.618220861906712       0.925452026039532        1.12414907783593     
 -0.662935754626087      -0.177008028123859       0.272877130787063     
 -0.334259859643711       3.107741909860760E-002 -0.193199002084637     
 -0.129136594240562      -0.863211649886372      -0.375604565738536     
 -0.128191544971176       -1.01329080351965      -0.273076430942314     
  -2.10952758498879      -0.603160358009326        1.05454117361621     
   2.59387748204894      -0.598174001729538      -9.988213878541111E-002
  0.710523481191520       0.205450551930393       0.565446074562775     
   1.19922737222114       0.607262292159602      -0.598253006041127     
  0.529434387328329       0.209783804470583       0.621406591597086     
 -0.353306843516748        1.56412981939431        1.03161792095291     
 -0.284803081873859        1.89572783683658        1.15502603241881     
   1.47725281382917       0.277783244896080      -0.589553620586688     
  0.592241732594518       0.320709402581048      -0.454450933001906     
  0.136043251895816       0.484897255218560      -0.113461152952397     
 -0.834748248970131       -1.16381116155849       4.465524869437368E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.8596470361896       -43.3935616058001       -80.3302939002017     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.92032678272293        16.0288672213443       -8.81636819073601     
**************************************************
     Configuration num.   1283
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.869448889826323E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04811590953834       0.139797772080125      -3.304948177520942E-002
  5.099377962887074E-002   7.92416788701374       7.110991720272256E-002
 -3.951688881291097E-002 -4.517530618856354E-002   8.40715907188935     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17672373237394        5.64469074834724        5.70648369503301     
   2.41982447420192        5.08805873048889        5.35418302527690     
   6.42010705943608        1.70622250097450        5.65872790876996     
   6.30516845506978        5.55812710603571        1.22686264344044     
   2.20843630145597        1.38483208948975        5.17760490816916     
   2.46265952117144        5.10090463700470        1.47293939771184     
   6.13335587679746        1.52769435939087        1.43102119987515     
   2.13749622679112        1.28684593124106       0.988086720720039     
  0.147142670166395        7.33097048333377        7.55594543794245     
   4.11243637170671        7.28880246609342        7.67596739879866     
  3.472470457971565E-002   3.38650599408494        7.56375513705952     
   4.17319173670787        3.37175306073957        7.50863105956374     
  0.441339299177692        7.31436281247726        3.37913635555484     
   4.34466897218829        7.43458909216825        3.37604219464452     
  0.174038234887686        3.41543007541426        3.14724962714207     
   4.36203674256880        3.45261132938906        3.37261194150590     
  0.389480522391860        6.80432339441593        5.43087515546118     
   7.71643734226958        5.55837531142710        7.72168029137546     
   6.43577128598096        7.75023557569860        7.08203784532780     
   3.67163899658640        6.89880743297632        5.62059720619178     
   3.97538148177602        5.38673965062887        7.57640790182803     
   2.14599563733520        6.91921643463480        8.28897138301890     
   7.58166782074305        3.73350473959401        5.57183473730106     
  0.547167839693578        1.26086745980542        7.13122436572183     
   6.12599842447882        2.87541863977432        7.74968087343869     
   4.61696973513872        3.62133536278849        5.54819015339802     
   3.81355109503500        1.32439003874519        7.44585485499313     
   2.33653021528110        3.64436925241696        7.29745287781707     
   7.86571242022734        7.89522580777764        1.34334724868031     
  0.559375794864079        5.26876554159741        2.61897728495445     
   6.06468862164941        7.00429851387726        3.70713169559088     
   4.63371208871829        7.26862260654892        1.16974119901360     
   3.76807029133663        5.29180112502903        3.39313592634816     
   2.48764881431274        7.73485154100816        2.99026621292711     
  0.310244960290784        2.78302516542921       0.977018604050163     
   8.01911242886193        1.49211943689855        3.50055319255972     
   6.26888928504371        3.67287178670282        2.88434165381091     
   3.89184670360864        3.15887002100866        1.19260929714614     
   4.58501830149151        1.48811220590965        3.68010800234902     
   2.08794525821251        3.36813280655313        3.66835129765931     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.481716121889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.101842716114384       0.341510902789563      -0.705453548625701     
  -1.36902600063902        1.05485141425273        1.54245132276397     
 -0.897067951932068      -0.415960131952650       -1.42246164330662     
  0.619651743593091       0.627824214359973       0.738181742481227     
  0.275617229697788      -0.885151873282894       0.485010594949256     
  6.932179334561768E-002   1.21443127190802       -2.30823371401199     
  0.588927900590359       0.156838188546708      -0.248960718645983     
 -0.211621162022630      -0.754637590156673      -0.740933921387703     
   2.18501163280176      -0.977893621847696       0.608910057737963     
 -0.989892406282037       4.528267856599265E-002  -1.34058506816519     
  0.726990194682601      -0.538678604608040      -0.372388342013307     
 -9.443954726117668E-002 -0.688309577423327       0.299407936986647     
  -1.37279483433882      -0.588849134106207      -0.361211881825960     
  -1.46411075030420      -0.526206049699588       0.254569315388042     
 -6.605357106798454E-002 -0.934721614892893       0.394574725852818     
 -0.483993401518999      -0.971339477150083       0.642862075246060     
  0.893749020419711       0.462400328806609      -0.796712824574111     
 -0.419716101112180      -0.823791210664532       0.805869988621734     
  -1.54287466002565      -0.282413245225568       0.286915171262336     
   1.05400227936919        2.32415371903453      -5.475213050941766E-002
   2.70458598007912       -1.21477724381150       0.951827843227272     
  -1.77776087080154        1.30302645324187      -6.266871528939469E-004
   1.42047207545338       0.109456584421002       0.254575717865483     
  0.408058628679756       0.360763654244430      -0.775078729205686     
  -1.02802748417945       0.833257732579162       0.743032706074493     
 -0.651534745719334      -0.330575039917283       6.983776763288084E-002
 -0.194496479610092       4.375101632563668E-002 -0.438840232885213     
  -1.07345119025156      -0.972954816858948      -0.415849676517048     
  2.597687253549665E-002 -0.697885752940928      -0.222700620606576     
  -1.82202799373451      -0.149522635797835       0.950770094062991     
   1.42484478398465      -0.384610860302286      -0.217602923287952     
  0.898489757070343       0.365495922407185       0.591225914676942     
   1.29912926210364       0.547090742678963      -0.748618345111749     
 -0.667390513796376       0.460528043256125       0.524687331781027     
  0.156256525240695        1.23033394773347       0.860360415261109     
  0.298508833239832        1.50952618796322       0.906620705026963     
   1.00215380489291       0.471663170587207      -0.724320139153942     
  0.412764340774175       8.677612023545368E-002  0.101434459449094     
 -7.857113389182926E-002  0.172253423980996      -0.130923092847231     
 -0.338128412432078       -1.57343185630907      -9.262227785968039E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1098683084060       -38.5617104163299       -80.1461015575314     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.46140620448982        14.5208236596738       -8.19586910127218     
**************************************************
     Configuration num.   1284
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.869448889826323E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90572585127182       0.220702063362629       9.136786996944936E-002
  5.200227145950958E-002   8.25136101065168       0.309186891853801     
 -3.916698872779438E-002 -4.477530396261356E-002   8.33271835138584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18161948117217        5.77719030083025        6.40005235521206     
   2.38393989154391        5.69000807446897        5.96700815911467     
   6.15641985922059        1.69469083323363        6.12797234402805     
   6.59471464893952        5.96426880079399        2.31938887332321     
   2.30306997039018        1.22746803360566        5.88052729477144     
   2.15865224339200        5.28782672951929        1.60470927196701     
   6.10011582912598        1.66873993262326        2.18773266306129     
   2.33252114682492        1.16041105352159        1.44763080526399     
  0.321122310401851        7.57100398945857        8.30839377994799     
   4.43839434417751        7.58727018399160        8.64123999930894     
  0.250305768676866        3.30263030730799        8.04960791128816     
   4.38391238492971        3.56540450099281        8.37329301185697     
  0.524341903067414        7.60794788239681        4.08225447130283     
   4.23867487630920        7.75012180134579        4.25220561063698     
  0.529691090746655        3.39407361293019        4.03612833534130     
   4.32429471453278        3.72099252915819        3.98170030819680     
  0.588439942772988        7.26447490240626        6.16272749600771     
   7.83619052819103        5.75748057113361        8.56174503964372     
   6.28046798220730        7.83152547011544        7.88172815687901     
   3.81118365303775        7.30793516265867        6.14459238219542     
   4.64602465883469        5.83224916413769       0.507097156515538     
   2.22907288335738        7.28553692927043       0.427615021783334     
   7.66071815452796        3.63668805314792        6.22072269117663     
  0.807922261436148        1.08122171006195        7.59126251069331     
   6.38465209335849        3.23601824684480       0.356681223382323     
   4.70270137521068        3.93397053106463        6.40573149713684     
   4.03584080266631        1.22057722195156        8.20546537455269     
   2.43574819032099        3.90452420490648        8.00032315067556     
  0.231282380371794        7.67517553789024        1.88193373786140     
  0.693999089144635        5.31470838574423        3.84662849291048     
   6.19418596350849        7.45872509078081        4.55493660689527     
   4.54883060219221        7.93193219560770        2.43037898304731     
   3.49700480285312        5.89100916444252        3.90610368296254     
   2.40807602618916        8.12813139574520        3.83848018610069     
  0.603911057042994        3.33356851755020        1.62172901901467     
 -6.337648337028941E-003   1.60148170005561        3.97964860356527     
   6.17751276760470        3.61260068332638        3.69687114180516     
   3.92579107970454        3.28574142260173        2.06832366064499     
   4.48961307735552        1.53540721646381        4.50770456088768     
   2.46435153802177        3.21936125899047        4.68289795778003     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.470044265559     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.935241522596696       0.234286785590347       0.543458025532525     
  -1.33222866490139       -2.54717838231713       0.191729699141450     
  0.510254510192812       0.368549614720624      -0.252756780169667     
 -0.844332932798052      -0.992117507691773      -0.446342269196724     
  0.471367168329474       0.128500382413273      -0.745828891753595     
  0.839848470845813      -0.249867458829804        1.03843530998439     
  0.493684028011382        1.04449493019970       0.650800858090264     
 -0.543432631183110       0.716405225715802       0.811585301071499     
 -0.160635044501694       -2.10968597237238       -2.00869999581283     
 -0.528173160969091       0.483043716935961      -0.612642906119769     
  0.607291169891690       0.745969867923015       0.534090524787344     
 -0.386387306331001       0.304679455852272      -0.369935156887862     
  -1.15966861047063      -2.379936807408965E-002  0.504380280148373     
 -0.313096543685900       -1.07505839816518       0.191136935174771     
 -0.851174669739934       0.235888366620675       0.215013388234973     
  -1.68653114554968      -0.507656482739507       0.915898773537298     
  0.481182263839819       0.247991041551383      -0.101921825907156     
  0.185367596833773       0.518692422421389       3.860928442370568E-002
 -0.204270469683540       0.723182156006168       0.194336329030244     
   1.32351966191076        1.46801552045439       6.995777651384710E-002
  0.643392250170004       -1.26586881545997       4.441597804289645E-002
   1.35958974037137       0.275277711559404      -0.567003689435316     
  0.484096556745663       0.411762748082912       0.394516744953359     
 -0.811173870215853        1.39218392681670        1.12129727987538     
  -1.13198806258350      -0.798399925395126      -0.373677260258374     
  0.257432273241911      -5.055477046062290E-002 -0.297742267703229     
  2.888955497193962E-002  0.548387547950868      -0.707126042047714     
 -0.801373262833651      -0.285570583537227      -0.422201876358932     
  -1.34873554086111       0.639150213455487        2.17088717031147     
 -0.709536339824776      -3.839472370099386E-002 -0.437141776916396     
  5.854798042784840E-002 -0.555649727706563      -0.586905271598965     
   1.13960537629381        1.00274444123569      -0.968673052659435     
   1.84840515427037      -0.522334956188540      -2.840988015632615E-002
 -0.325229047149749        1.19829214124941       0.641038495933787     
  0.683499758400930      -0.640895130422534       0.665799464848855     
  0.532115242575252       -1.31557436161612       0.307000659749132     
  0.988947969535712        1.49942645768207      -0.552477189535413     
  0.179649133891758      -0.393576378349416      -0.895688649789424     
  0.490501905043060       -1.50873326134484      -0.315651327917123     
  -1.40550652199888       0.694537194002995      -0.565853885326535     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.3716337258426       -66.1934599982914       -75.2571631086139     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.3661126373657       -4.91939174095412       -13.2793505070510     
**************************************************
     Configuration num.   1285
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.869448889826323E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91707435449875       0.223424606765308       8.752695278003234E-002
  5.203134952922015E-002   8.25838351492197       0.312703564589427     
 -3.920084417131344E-002 -4.481400716201069E-002   8.33992104642674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20691296748945        5.79061846914227        6.39973410554204     
   2.38029856144968        5.68955038916526        5.98097856718175     
   6.16581233610990        1.68670654670492        6.14093004958323     
   6.61356817662862        5.98980506385053        2.31512109729810     
   2.31345336986131        1.22829666584435        5.88484323280630     
   2.17417623419428        5.30182450264323        1.62084087415539     
   6.10360340307844        1.71005818678468        2.20021203516358     
   2.35604046458557        1.16591376082906        1.44256718412635     
  0.332504733804702        7.56351748208227        8.32580299878196     
   4.43711902988677        7.57004419885931        8.65050679058018     
  0.297202302357275        3.33707104317564        8.05453118036032     
   4.36581531201468        3.58630746866666        8.35930946605829     
  0.540483123925635        7.59747158496223        4.09339278425827     
   4.25923706236845        7.72653242175255        4.26436638294484     
  0.521379148908545        3.36240593692026        4.04884945730829     
   4.29998154152057        3.71291841077527        4.00170328227232     
  0.615407873176710        7.29341581033766        6.18194078531926     
   7.83761044475689        5.74238663413303        8.57038079422012     
   6.27750555803986        7.87984858114424        7.85393583776214     
   3.81490611079363        7.33885594492347        6.18243905211771     
   4.60516424141651        5.84273232863243       0.503242279723895     
   2.25231688099961        7.30583463730747       0.434251072700737     
   7.68730337880969        3.70581591725245        6.18382574243013     
  0.795692577492096        1.13912402419482        7.62470337969078     
   6.32327748090086        3.23854774007556       0.379524147811777     
   4.70603580876946        3.94967219605160        6.37372107956720     
   4.11612941840614        1.20718028559035        8.21866194936961     
   2.46016076763292        3.89728608749854        7.97381796886847     
  0.209091789935688        7.67595443085049        1.94077893249086     
  0.703851951836753        5.27286306295976        3.85466818088934     
   6.19587490836611        7.45212998877854        4.61400836998404     
   4.55930973271668        7.96185933464565        2.42146242934798     
   3.45130362918393        5.89886631161030        3.94957922102700     
   2.43864754910224        8.11164558835283        3.87320774099240     
  0.578908874955267        3.32673555613492        1.65580042505307     
   7.90619509697233        1.79249912618577        4.10473292517406     
   6.18376786341200        3.62093934378153        3.69462465333665     
   3.89282824845895        3.26873591393022        2.09893294981137     
   4.46921682465971        1.49075013392214        4.51382721128284     
   2.47393716404498        3.14829125396805        4.66352874534879     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.693208128927     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.863706569951983       0.197902518086797       0.544817321727774     
  -1.15529162212641       -2.18250289954881       0.322407188222252     
  0.492774897614280       0.359115483756780      -0.186936400249941     
 -0.769010196437789       -1.13659034248794      -0.334111358088699     
  0.394634825932168      -0.274923246315534      -0.563682813979625     
  0.707623686052786      -0.354787351503780        1.06880645157459     
  0.481645004050477       0.837547524173394       0.359705188058505     
 -0.440616685761575       0.647213176888357       0.868605235663454     
 -0.393981406972620       -1.17041697846232       -1.90444799501144     
 -0.438923787319942        1.44986492276967      -0.812074698915780     
 -0.234483230196828       0.300393987459080       0.467374287652738     
  4.779341716837740E-002  3.698855673011996E-002 -0.291926502963385     
  -1.07463556876128       0.110120915976326       0.571025420625188     
 -0.607548235967851      -0.525771149976268       0.331270156584107     
 -0.853681390135885       0.374571148203013       0.205675024899430     
  -1.13839409395233      -0.665994958090180       0.869382845134398     
  0.477296333570509       0.134077672633348      -0.296286384369282     
  0.316517913142108       0.625218585591740       4.017196837359673E-002
  0.160642454929421       0.178464233181785       0.397516390914606     
   1.13013875405968        1.01606867045389      -0.139899380337380     
  0.809123380051191       -1.94008325056782       0.201249527008701     
   1.05727455692694       0.198353354976166      -0.390716553931836     
  0.483222833773492       0.211438814926240       0.600529539299169     
 -0.736718999184959       0.847357201155707        1.11866616953409     
 -0.617472310669222      -0.417340499752389      -0.618670586209607     
  0.171374570293140      -9.692448361178056E-002 -0.161396312991488     
 -0.472894466156266       0.723046071729929      -0.565436668408604     
 -0.844292906662173      -0.134867235868403      -7.917520740886096E-002
  -1.09850912345043       0.406077635400246        1.76220526474389     
 -0.683715315901181       0.214344979483399      -0.499053714029361     
  7.226100229685586E-002 -0.635628787894920      -0.815027418681716     
   1.10807577889338       0.638159630568539      -0.482138539257461     
   2.16550749991645      -0.756711005697856      -0.371810540922873     
 -0.641231408178755        1.33816272311594       0.379370188762481     
  0.835637819631872      -0.512985017532373       0.455753848239776     
  0.471513232709325       -1.15342580077888       0.301015908628889     
  0.386588980034218        1.45763338539619      -0.429619722318964     
  0.138123657524806      -0.204226750990826       -1.06388153410064     
  0.817652800859689       -1.27820006888959      -0.272704676980754     
  -1.39284626792775        1.11987081908475      -0.594196264761093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.1329311971437       -68.3857106729768       -85.2056658215531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.6898968330251       -4.46996455521095       -11.9841118508467     
**************************************************
     Configuration num.   1286
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.869448889826323E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92703846416327       0.222213915824612       8.323278218414262E-002
  5.204048369052302E-002   8.26262930645188       0.316640097123099     
 -3.922303048942067E-002 -4.483937033567491E-002   8.34464115246605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.23194003330231        5.79954706829964        6.39838186768829     
   2.37474721675591        5.68212043838715        5.99368628203341     
   6.17565997067288        1.67717493129305        6.15223875305191     
   6.62917572408200        6.00856447508885        2.30996661033054     
   2.32361044710914        1.22663445559891        5.88793673974721     
   2.18928664639804        5.31375661253061        1.63811087931132     
   6.10770982260169        1.75085528438978        2.21312292176147     
   2.37813308807332        1.16970223870077        1.43985141616276     
  0.343025043785524        7.54757757823161        8.33510051561726     
   4.43234829183404        7.55381146585109        8.65496293833666     
  0.340788443077420        3.37181947774328        8.05741899485880     
   4.34660196095471        3.60618635042831        8.34091500786560     
  0.552030429841627        7.58521625913095        4.10668697573751     
   4.27820435360573        7.69676260992504        4.27773919216724     
  0.507546435243967        3.33405613034495        4.06378119711727     
   4.27109051637785        3.69853978227895        4.02289456748975     
  0.648807400861592        7.32384066965302        6.19174712149309     
   7.84706995612357        5.73612421700771        8.57610163472731     
   6.27870838245505        7.92394386436117        7.83094932057510     
   3.83653123768648        7.37983422193602        6.21709970240869     
   4.57566820795802        5.81877314719764       0.505058303068784     
   2.28923487703763        7.32601527860652       0.437872894148725     
   7.72342578585987        3.77637141898632        6.16292563646857     
  0.777795661544717        1.21118221950279        7.66893073968027     
   6.25318115156278        3.23338882899450       0.392955358621296     
   4.71113309678117        3.96121075894130        6.34097207531802     
   4.18405334878297        1.20873951427138        8.22052472100301     
   2.47399576995623        3.88321541243892        7.94357738846336     
  0.176804706035631        7.67755079805394        2.01586267317883     
  0.702794797567138        5.23920256223469        3.86274505026151     
   6.19654498338515        7.42702046663131        4.66299431696120     
   4.58548038075892        7.99263803208907        2.40028206810608     
   3.43767868745862        5.88539482972176        3.98812893280809     
   2.45836592761100        8.11223494762947        3.91305407853225     
  0.565033442107287        3.31114601261652        1.69072211327702     
   7.91291888121161        1.73555460929466        4.13913619937810     
   6.18908578793273        3.64244126457500        3.68005015278094     
   3.86763480932071        3.24821358048498        2.11520030677263     
   4.46200667921618        1.43271192855337        4.51312319657766     
   2.46895960474142        3.09128679437527        4.63987638119514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.076142676371     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.780142281618474       8.884019109812692E-002  0.572892776226476     
 -0.890788483427658       -1.76024629782269       0.448913903617320     
  0.509502704116379       0.346180666477724      -5.193454227074133E-002
 -0.770511476706554       -1.30367779192628      -0.185819812071488     
  0.233193154479136      -0.607674796776748      -0.249398612661154     
  0.551831826926405      -0.571298613848143        1.05282897883074     
  0.516982877941972       0.589262092903214       2.955431568677672E-002
 -0.458314900536531       0.735940546971776       0.871708151273068     
 -0.554710338752177      -0.250342373200292       -1.55766596435178     
 -0.287273868353335        1.88304199499695      -0.961204452148689     
 -0.614801507515093      -0.119946746996420       0.304879037023373     
  0.437510206114798      -0.251146533602362      -0.200401752738415     
  -1.00918071510656       0.274696643980041       0.641910334519553     
 -0.765999792956746       8.926912852387493E-002  0.312117031393331     
 -0.963519057187083       0.373505284117878       0.110572796438504     
 -0.617596592594709      -0.848524133566035       0.689252074221341     
  0.447605364474488       1.511094857881534E-002 -0.319200986048368     
  0.427793628305534       0.524049545528090       2.292254228554322E-002
  0.429593835120571      -0.357266521753692       0.574502988592968     
  0.752525710697033       0.377103659140137      -0.335506168314496     
  0.837940471469321       -1.85188874660893       0.244786117399627     
  0.688476216282978       0.117859241101128      -0.217416226399613     
  0.442092738953013       1.063573750148258E-002  0.334088866870359     
 -0.546833487856963       0.377516124231231       0.933102560140704     
 -0.597086787126046      -5.733956028970585E-002 -0.716179325296909     
  7.239552787631544E-002 -0.150582060587936      -0.123491929982650     
 -0.891570185970688       0.657701679323267      -0.486712642262700     
 -0.506772554138122       0.120613960460665       0.198403529111365     
 -0.720958450546600       0.194782077359961        1.03433370467107     
 -0.569793018150342       0.426646933623591      -0.496699197993788     
  0.108365655414491      -0.646149339819066       -1.02540231987677     
  0.933058826120279       0.224064955477986       0.122344616758651     
   2.25145893701568      -0.854476690133297      -0.615537127156949     
 -0.709206305962022        1.18299401120584       0.142053923271943     
  0.932682227773277      -0.372682759326355       0.595561944491244     
  0.368314791482060      -0.601352220307030       0.354400666768023     
 -0.270787869212405        1.36638275124082      -0.197531767127028     
  7.051253386235865E-002 -3.167858521026724E-002 -0.943177446690597     
   1.01853632663309      -0.850766376180889      -0.253399353753397     
  -1.08195421117774        1.50475453259339      -0.649921864266535     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.5241984164375       -75.5412090513579       -93.8907386542713     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.8337250102274       -5.20618472218830       -10.4931581468343     
**************************************************
     Configuration num.   1287
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.869448889826323E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93750679951680       0.214698978228329       7.903543590119523E-002
  5.202736610339450E-002   8.26518104955749       0.322994172839029     
 -3.923286774762504E-002 -4.485061618940028E-002   8.34673401445514     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.25844587289723        5.80241561589339        6.39908470884211     
   2.36735577318144        5.66808545639693        6.00531398251337     
   6.18806789066818        1.66317055833962        6.16018070442414     
   6.64361443793366        6.01883669080807        2.30451581695789     
   2.33335325193762        1.22102040130963        5.89047944683664     
   2.20547038786245        5.32245519373036        1.65840204712389     
   6.11182071328910        1.78594983837970        2.22576667926630     
   2.40054588158401        1.17108363151532        1.43897081441497     
  0.353900242928744        7.52789532351333        8.33955558368883     
   4.42457219466697        7.54156695906227        8.65444418979496     
  0.380003936251989        3.40374562560116        8.06032209085225     
   4.32758352086320        3.62392236396065        8.32213263066392     
  0.558216094579208        7.57487871748386        4.12542316374735     
   4.29307507761584        7.66533326902584        4.29358069555605     
  0.487471923094249        3.30719834711665        4.07621407199271     
   4.24145932493462        3.67699962967653        4.04715120546940     
  0.687220020926351        7.34441694504598        6.19524959930896     
   7.86832058839329        5.72919706374765        8.58286109915444     
   6.28684308316291        7.95616402373750        7.81949411176261     
   3.86946743932287        7.42386624346342        6.24934340280317     
   4.55645288506675        5.76177002228381       0.512476602375963     
   2.33237056134456        7.34858575405861       0.439371138615672     
   7.76578180068578        3.83652819685746        6.15240767423782     
  0.752126643167767        1.28995207770573        7.72116504511619     
   6.18321981602320        3.21993041173027       0.404697425460599     
   4.71556776586730        3.96315628849640        6.30635080028892     
   4.23338803396748        1.22200187488064        8.20803675215375     
   2.47788653404141        3.86430304555814        7.91362032210971     
  0.136977854007360        7.68499120935531        2.10370970364566     
  0.695344099956970        5.21664479581531        3.87224134518339     
   6.20636520327739        7.38830334801463        4.70252838258099     
   4.62686179046685        8.01864499209482        2.38143163534268     
   3.45261425855141        5.84680477491484        4.01746226935680     
   2.46434280159267        8.12941271470030        3.95976633245484     
  0.562047789263279        3.29027349121010        1.72521080998229     
   7.92381097440260        1.65072275755568        4.17447271405619     
   6.18857269184161        3.67511765230511        3.66171398083965     
   3.84469073666313        3.22504655970695        2.11449495609718     
   4.46912016377371        1.36355693893710        4.50668112350117     
   2.44943653730921        3.05303662549127        4.60653474386691     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.445197685389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.604174972509264      -8.058826542244954E-002  0.594395183586566     
 -0.550745843910665       -1.42886869332341       0.434032258057459     
  0.433545360555375       0.302434223479046       0.112487451170240     
 -0.913972968760100       -1.43611233370368       1.223929190053619E-002
  0.126345781700156      -0.744209047200375       9.663846103731222E-003
  0.528974287954425      -0.749886006689869        1.04326182582246     
  0.531981993106050       0.302060598960302      -0.232102637927835     
 -0.493994367700170       0.890363101771346       0.883543250037587     
 -0.665481414861572       0.516007237093699       -1.18695885651932     
 -6.019068134946123E-002   1.65788602464384       -1.04956762023453     
 -0.895214688509031      -0.476276552417503       0.360396217765981     
  0.710032925338191      -0.544473245247007      -5.240829813985023E-002
 -0.980800710816827       0.401634626674523       0.736085114836370     
 -0.754812950577152       0.615692565430312       0.293099172134088     
 -0.933030947710017       0.390500115530762      -5.155526394340684E-002
 -0.207924134005072      -0.779470084193702       0.380640023117803     
  0.377764690844590      -5.597217753836597E-002 -0.292195730180740     
  0.494228750837159       0.201773027932429      -8.329632754430816E-003
  0.527725515061491      -0.799471262016885       0.687734860216857     
  0.321394542393770      -0.282129893578189      -0.502015565866025     
  0.764074859188935      -0.975200866714429       0.200217114230291     
  0.408308780302024       1.435362657131990E-002 -3.375099285139289E-002
  0.396251078466997      -0.183787677869256       0.288098974529401     
 -0.295932105497012       0.101915693678491       0.610616480281288     
 -0.253850852441517       0.262016133899158      -0.831523603108137     
 -5.720429452333378E-003 -0.189307719233609      -0.218300679206604     
  -1.21287590675630       0.388073831103777      -0.448954180464167     
 -0.416275417827417       0.370525534859104       0.307605724060015     
 -0.292289556471505       3.670770093303445E-002  0.343042746281512     
 -0.430748028379546       0.509152286840906      -0.496329628623880     
  8.026031430071598E-002 -0.588848021846719       -1.21514785461305     
  0.657415396789081      -0.157904301902531       0.579939013762924     
   2.07574316426517      -0.631403472740743      -0.704973774168513     
 -0.547652655136749       0.779098875908886      -7.961805440704264E-002
  0.901745979445154      -0.248465125094304       0.477191001219686     
  0.224618457634772       0.217805496696257       0.403915652425531     
 -0.474638104206545        1.13886089308567       4.994350438281128E-002
  1.677558913802246E-002  8.766654054968620E-002 -0.624052178441089     
   1.07412596165365      -0.400725475543824      -0.243156716341243     
 -0.877832842945709        1.56143374913570      -0.550222767132043     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.1002894478401       -85.4995877493571       -100.273813308451     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.5308064051632       -7.06560970732509       -9.76175358999877     
**************************************************
     Configuration num.   1288
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.860714784257834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95518932006058       9.470651566940264E-002  9.985741622964856E-003
  5.108773318743513E-002   8.17047969046983       0.392919797559275     
 -3.876780039951855E-002 -4.431895591758257E-002   8.24779163077664     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.47810158536565        5.67902587471053        6.37333825399541     
   2.26157121031851        5.30363536690279        6.00504188743704     
   6.29219654023615        1.47942555419854        6.18224768172724     
   6.58615974365183        5.87868940808243        2.22831235272441     
   2.43603979057689        1.12080638507304        5.81356789628485     
   2.38072511495494        5.26791097198393        1.92896519244717     
   6.10468608643055        2.07636185753455        2.28106110369242     
   2.50471244978637        1.22213830751195        1.51003344488038     
  0.473149300583480        7.48197128744156        8.18940273820015     
   4.40526376433951        7.46631470644367        8.31051413626370     
  0.406307538990953        3.43883338649512        8.16017577373780     
   4.20825776624035        3.53503984635299        8.04707188968463     
  0.469662558537015        7.47008532135973        4.31576950220218     
   4.39912238698968        7.45052858815852        4.34616006107863     
  0.167748584946403        3.29531889651126        3.98070193088322     
   4.09155913316712        3.41766124708451        4.12445505740994     
  0.919345515458041        7.25504924413639        6.26899917325883     
  0.434783104383998        5.44895251659499        8.50158849870064     
   6.48572032527109        7.48760068076858        7.92053280030263     
   4.04123158576007        7.14105691758254        6.38275736539633     
   4.61478647656723        5.67950801332953       0.464581509789294     
   2.25811308948041        7.30410327570098       0.533242706355520     
  0.226378622288105        4.01333383723068        6.26686102298000     
  0.615739774709034        1.38704315567432        7.73594530788311     
   6.21029803953830        3.16766024890992        8.22711095195911     
   4.57086252558047        3.63439370138014        5.98833959610890     
   3.79416704881389        1.35290124547771        7.55897189933572     
   2.46717012261290        3.95858382802574        7.78422821973663     
  0.155320765046324        7.85070855460697        2.47500915828576     
  0.616569152748683        5.52091558975225        3.68846737785860     
   6.19155896741853        6.78702069896990        4.40532174145707     
   4.90991703992536        7.88149828857991        2.21830683343343     
   3.88447646024706        5.53350025098075        3.92116705652726     
   2.58608143956986        8.06534071258242        4.03416544693911     
  0.761681626220922        3.18061705855225        1.75811930139361     
   7.76658689004839        1.55404209290481        4.59362783756358     
   6.03357558002991        3.89248799731032        3.56559291317130     
   3.79483337647020        3.11045157482854        2.01561540902976     
   4.94534194528509        1.45194794703200        4.28650172645461     
   2.22070413827911        3.13635872019610        4.48307819005369     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.750498103189     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.22827840674699      -0.987982352352692       0.540662463834449     
   1.02392532490503       0.305788194422238       -1.09927529716032     
 -0.993726359252456       0.738491182854760        2.00399607779709     
 -0.973257531820195        1.45448038559329      -0.570207006125310     
  -1.04792129540806       2.141072544199053E-002 -0.286230419883186     
  0.287936094082185       0.495145772168164      -9.278095483953539E-003
  0.612650131635959       -2.96496580794593       -1.81045951604251     
  -1.47519594535026       -1.02362961306461       0.316364779760546     
 -0.298595167300530      -2.034611394337699E-002   1.77672906069836     
 -0.558030305122021       0.280025394404366       0.809711304455533     
 -0.449862279249571      -0.133250252130328      -0.817819364292694     
   2.25420799550818      -0.259102627130480      -0.274592368648916     
  4.539234155775063E-002  0.818336551544713       -1.35534520421312     
  2.391669926844981E-002 -0.127783010023511       -1.45133105108969     
   1.92694104039676        1.35696495200208        1.10068955759159     
  0.982772290413236        1.03174568117616      -0.149433555868543     
 -0.835651281705364      -3.970444718454982E-002  -1.48427771979365     
  -1.31608832663332       0.221624045616515       0.515469473243461     
  0.731475070022948       0.849470540358875      -0.461531365880399     
  0.145691416768406       0.304359695038494       3.129281802893306E-002
  0.264526356053292       -1.22248666842995      -2.625446924361858E-002
  0.972933897808148       0.599540468220941       0.373677854856600     
 -0.744215624887265      -0.872934868077406      -0.702363617390232     
  0.282280525876933      -0.311905985014933      -0.335645711549671     
  -1.02398465230488      -7.993887993830857E-002  0.437532137209246     
  5.266992090940171E-002  0.364867270773004       0.409218017061014     
   1.39870808095190      -0.403232969919342        1.52972678127331     
 -0.218954094426333      -0.766778937093548        1.15172280948489     
 -0.222568752287245       0.289011823785170       0.105294714213231     
  0.106355194520943       -1.58922505604538       0.511792196682875     
  0.813873989285525        1.03394671706271       0.787920575295785     
 -0.604914010261610       0.725030534205076      -0.927015159540899     
  -1.14898856854429      -0.431242743187444      -0.282561121896386     
 -0.469909482547161       0.273667794885060       0.142296970889852     
 -0.498087813075865      -0.322509718586172        1.42436702898617     
   1.47793954205165       0.907120773196414       -2.03615094923997     
   2.24257120631856      -9.817484414217384E-002  0.427969239400281     
  0.791707595817515       0.213556934774019       5.132327546215168E-002
  -1.03819911820772      -0.544636305154922      -3.494041346427545E-002
  -1.29887757418574      -7.297162506483520E-002 -0.343097269108340     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0669351859172       -51.2025938926773       -46.9453687418168     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.32170093072524       -2.95857984887974       -10.9742165274902     
**************************************************
     Configuration num.   1289
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.860714784257834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95154634491273       8.700147979100264E-002  3.426984485255961E-003
  5.094871781165403E-002   8.15525774403721       0.401583553634151     
 -3.867219393677260E-002 -4.420965957980329E-002   8.22745149862685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48462254717512        5.65766849173870        6.36595037614607     
   2.25258805504885        5.25646602868802        5.99173303812921     
   6.29430590244061        1.46953229767625        6.18885554779778     
   6.56459554405882        5.86593946384615        2.22031199046024     
   2.44244743007045        1.11505468004506        5.79783566595847     
   2.40095145134210        5.25316700393434        1.95946267804272     
   6.10663425889891        2.09202999037653        2.27434272522573     
   2.49873698092968        1.22717748807348        1.52243256624348     
  0.501349095959178        7.48401824087547        8.18610621505798     
   4.40341439182905        7.45246312463128        8.26781532423253     
  0.380952782714448        3.41738596690449        8.17700868071429     
   4.22079949208200        3.50694449306434        8.01693713918180     
  0.449316928273617        7.46810159581806        4.30296109069068     
   4.42013746863044        7.43897885013190        4.32331768615835     
  0.155861572927678        3.32914379900512        3.95890465355630     
   4.10214531611134        3.41837020192984        4.11402669062447     
  0.873857187292530        7.24040946058989        6.27895464559483     
  0.483203308893273        5.51513491273033       0.281458568374102     
   6.47673860032344        7.44537522928580        7.90959876046587     
   4.05284054536884        7.09473725298169        6.36974105041991     
   4.62877977125414        5.70264492842238       0.448770519981995     
   2.23762805673650        7.29305634939294       0.559009230940225     
  0.226250174608367        4.00269276850232        6.23248399494938     
  0.633600950768493        1.31807141901968        7.66302250603597     
   6.24799831154909        3.16734009166193        8.15379848150632     
   4.55754234221278        3.57704916710644        6.01156430594210     
   3.74867460938902        1.34773569140792        7.51671367541724     
   2.49501093950844        3.95271609538508        7.83994311608106     
  0.190974888363704        7.89507029375019        2.46196933771853     
  0.626883891312426        5.53833766041228        3.69938694149402     
   6.20198346335339        6.78136519327880        4.40876650909170     
   4.87127993114575        7.88004638304264        2.15851824256849     
   3.85618935434326        5.54213774655648        3.89235522077852     
   2.63747169467760        8.02018730880982        4.01105236374161     
  0.753836527080118        3.16190020384629        1.76580358154458     
   7.75173315990899        1.56751195751620        4.58734358693176     
   6.05356755076114        3.86260346516457        3.56625745232013     
   3.85027148091043        3.12014871695966        2.03787129201281     
   4.94547143285488        1.50720739541255        4.26878571678128     
   2.22462914676568        3.14886154980857        4.49725006045553     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.691945238817     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20087570481479      -0.819843616151941       0.717345000593397     
  0.888734132319818       0.599588155469351      -0.837338759897699     
 -0.763668208593541       0.612953198991307        1.65378017325786     
 -0.801798401637694        1.72207466289279      -0.699830327873265     
  -1.38352022663340      -8.822273700536830E-002 -0.753810106532084     
  0.146910268130060       0.738231751874376      -0.305863358998299     
  0.724420999209160       -3.40239477537858       -1.83147533229808     
  -1.25803562770198       -1.27271959026052       0.253201722654755     
  -1.02208873268441      -0.323834315862629        1.67377559661620     
 -0.611837375782816       0.515808157691967        1.00391286101482     
 -0.174786131393830       0.262671387475750       -1.51566399335192     
   2.28313345834102      -0.152738504781367      -0.147192135879673     
  0.140975356337624       0.931090279001836       -1.01043006004587     
 -0.129692527579577      -2.991734797860704E-002  -1.22391378219534     
   1.95051766970935        1.06947242725408        1.43271140217139     
   1.01179672854493       0.872843796507456       0.131914764632935     
 -0.522559275415425      -0.271662808532974       -1.75007040235544     
  -1.37396051400876      -0.193509642795061       0.456125853746340     
  0.897991309328515        1.06375528450974      -0.403503986598501     
  5.447487019856607E-002  0.416747864616649      -7.015904113971125E-002
  0.302297732774620       -1.82614710317866       0.169197912201451     
   1.61861269704225       0.602813386742756       0.465848916272515     
 -0.593181927088346      -0.942446231896727      -0.301616339059045     
  0.157186615694375       0.241199875746517      -4.594549766496396E-002
  -1.02190983196283      -0.130618766750118       0.681926175431861     
  5.999758721842347E-003  0.657168291197184      -2.834049423718211E-002
   1.79124321510916      -0.353926619229528        1.93367450868874     
 -0.820633031858539      -0.624297924449832       0.852244293590900     
 -0.418670888151833       0.194740768481373       5.532901783328619E-002
  1.340717592439772E-002  -1.67796730048099       0.315600734166611     
  0.822287283086445        1.01315717081708       0.422432232640162     
 -0.395291436694753       0.705464780799184      -0.670378433584234     
 -0.759655458328279      -0.962715280011846      -0.134794265673621     
 -0.869521561715205       0.547052926167286       0.204098201202108     
 -0.515133389715074      -0.325017535248014        1.60105109143789     
   1.46917670063352       0.738752787933689       -2.07572338262192     
   2.33271107589662       0.576272245504191       0.513568982636937     
  0.483403803004396       0.141016744860497      -0.121983706429928     
  -1.09674348982493      -0.777614962934360      -1.880619387196268E-002
  -1.35817940374378      -5.218313838183321E-002 -0.600836877839329     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.64777141543712       -41.0860077347621       -39.8588754441648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.07236146515698       -1.72030047784551       -7.60831734455862     
**************************************************
     Configuration num.   1290
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.860714784257834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94804074443297       7.988237040219939E-002 -8.686742656097701E-004
  5.080454764494259E-002   8.13931089843437       0.410345808422356     
 -3.857172936044903E-002 -4.409480949588182E-002   8.20607781006833     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48865480341599        5.63521448222972        6.36077890927185     
   2.24380694529911        5.20892323278457        5.97757146501958     
   6.29462130446449        1.46081697700714        6.19877936527687     
   6.54248300120571        5.85645385449407        2.21181760375776     
   2.44594323175898        1.10815122621582        5.78100870611119     
   2.42333153927286        5.23787071862343        1.98923243209574     
   6.10940978639199        2.10267589879953        2.26530549859085     
   2.49105921385398        1.23083860224351        1.53512943527420     
  0.524524043446671        7.48334600751150        8.18847768741024     
   4.39764579048795        7.44020176719521        8.22982615909673     
  0.355615612263786        3.39568234140654        8.18644147410210     
   4.24346576546246        3.47801325216341        7.98623005236752     
  0.428076069170836        7.46848653618159        4.28628166420804     
   4.44330509739265        7.42414475209791        4.29781433314531     
  0.151694470408234        3.36656428928438        3.94414048351081     
   4.11784855370069        3.42530729786529        4.10360640059803     
  0.822885062608274        7.21559180261665        6.25884321501262     
  0.474711881137554        5.54544864642487       0.316220243876393     
   6.47258283423926        7.41920183114300        7.89224292711898     
   4.07193392280623        7.05264007012654        6.34624770092548     
   4.65337307089755        5.70583268248142       0.437125041132414     
   2.24868458719337        7.29042048490883       0.590744693651433     
  0.221172508934912        3.98174195820679        6.19538254059864     
  0.654165075637534        1.24646387028313        7.59163110742879     
   6.27815254842051        3.16479066983668        8.08384451311834     
   4.54836709023180        3.52680396999800        6.03940390087541     
   3.72942965293672        1.33158492470238        7.50563604074832     
   2.51024072222794        3.94053519738896        7.90492517173383     
  0.224087975390665        7.94284050017359        2.44800948859737     
  0.641564080892681        5.54232917944877        3.71792713866359     
   6.22942358170752        6.79173342755191        4.41979131289766     
   4.82395430963049        7.87972337131131        2.09382030792377     
   3.82355395263155        5.53837951712128        3.86509842313219     
   2.67841742817008        7.98616647606677        3.99436925601413     
  0.737716962547864        3.13527500726890        1.78998184819599     
   7.75589192489406        1.57029241779045        4.55390966778062     
   6.09206870589740        3.84303353036751        3.57216167288127     
   3.91168844524249        3.13764424656332        2.05406021579817     
   4.92286985227962        1.54520231582330        4.25112383990456     
   2.22353570893958        3.16167692384921        4.50631076490336     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.949510384678     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.18923251631959      -0.624092063540486       0.860075987480569     
  0.808806900086933       0.774104082859569      -0.513825074785173     
 -0.384062572409973       0.473641021858626       0.950394716898473     
 -0.602312477096310        1.81556578101752      -0.807197558412348     
  -1.44523023715433      -0.118364917968161       -1.03617369291413     
 -7.342169181131167E-002  0.868884315078585      -0.694771239431916     
  0.843209491919631       -3.69547182829855       -1.68810788480378     
 -0.976915288011991       -1.36240305864131       0.204736061074597     
  -1.27427267369386      -0.877730915472552        1.37025507885151     
 -0.619732871733375       0.572591579806156        1.23960782487470     
  0.224560879158807       0.606029751374530       -1.82334193204883     
   1.94714844282023      -1.296268203336983E-002  0.192106304295540     
  0.190353209673077        1.02653395151818      -0.733877889141380     
 -0.335085363225045       9.099672843696349E-002 -0.943225213707622     
   2.01231992398007       0.770977352103596        1.64399209490944     
   1.01611359271043       0.638363249438520       0.312438991821344     
 -0.250701693213565      -0.383274510858167       -1.40853113417624     
  -1.36054126200161      -0.423581588637728       0.388415238342978     
  0.961020321177881        1.24917584926558      -0.312619874286724     
 -5.776923991993368E-002  0.493495520542654      -0.244307255226375     
  0.350443207104439       -2.03683251667146       0.273431046639009     
   1.68061477492911       0.509979453980616       0.373734003404645     
 -0.469711564152292      -0.971722148429089       2.614112272481913E-002
  1.885964240574444E-002  0.843039822347909       0.137032203389569     
 -0.803128257243374      -0.207683703073883       0.944739547496701     
 -2.857294005825361E-002  0.890979034980988      -0.406487499141529     
   1.90617177164714      -0.369608882437978        1.86791405780201     
  -1.25299462719187      -0.524255199932284       0.455779794905275     
 -0.559127353652765       6.112735233412774E-002 -8.154968476687843E-002
 -9.142781786446642E-002  -1.65000766464235       0.102349746681218     
  0.641771450549422       0.953212836199907       5.319397557510520E-003
 -0.115298003048951       0.630842383338475      -0.227327103163633     
 -0.210503455451364       -1.19717873684782       0.135366504929679     
  -1.11170420872724       0.688738506991393       0.249298532094488     
 -0.611672368183255      -0.232072209504518        1.45667559752477     
   1.12420635418728       0.588685748460194       -1.75463783204444     
   2.28337968019436        1.05619224677641       0.569967612737240     
  0.195587014891641       5.156743047030837E-002 -0.367341668973889     
 -0.983472241410664      -0.900890262895064       4.681441030492078E-002
  -1.39430802936069      -7.366116393286980E-002 -0.758849298657679     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.75283840084871       -31.1981844235941       -35.2397330806964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.92734224553456       0.583384113590401       -4.67150210010346     
**************************************************
     Configuration num.   1291
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.860714784257834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94427006452441       7.100032200069874E-002 -4.587537153935339E-003
  5.064089592803502E-002   8.12227435523365       0.421770856959472     
 -3.846399462358027E-002 -4.397164823820202E-002   8.18315740571263     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49122589458146        5.60887412073561        6.35996019442374     
   2.23547858043499        5.16118503265075        5.96200467090180     
   6.29344416786387        1.45062430330078        6.21110861829518     
   6.51836706921705        5.84922723476738        2.20304825164280     
   2.44759308364084        1.10114983367604        5.76159983640912     
   2.44649365982839        5.22129368221260        2.01821101768778     
   6.11401814256107        2.10533853550273        2.25311849330384     
   2.48234624340956        1.23264426839572        1.54765684161432     
  0.542684494150121        7.47898426456265        8.19941093055273     
   4.38786204485278        7.42646597074786        8.19667664342373     
  0.333594283548062        3.37684114749637        8.19017456022457     
   4.27572596698852        3.44868529176288        7.95338235079723     
  0.407313487344125        7.47085214929842        4.26980644015983     
   4.46642770179309        7.40734288219739        4.27285038131046     
  0.155622294878847        3.40887233006374        3.94059683882752     
   4.13754355200387        3.43361100698702        4.09377918947993     
  0.773588669871786        7.18485652769468        6.21080627575173     
  0.441895960759263        5.57528032784646       0.360268958291327     
   6.47252795945603        7.40697357723295        7.87358605962733     
   4.08823077906168        7.01917124933102        6.31733318371984     
   4.68505405394089        5.68059258147840       0.434649619854115     
   2.29808415395412        7.29551664547068       0.625331920944274     
  0.207803456498739        3.94366726738036        6.16201071403485     
  0.675772186965232        1.18113022041268        7.52228687286012     
   6.29314709153992        3.15858128363567        8.01861508716570     
   4.53919800805784        3.48799081280763        6.06084408477760     
   3.73908264904234        1.30567503266545        7.52170708796771     
   2.50497407235760        3.91979514071921        7.97580860900199     
  0.252333124816098        7.98717453314123        2.44330391096583     
  0.656333388806269        5.52919991848902        3.74101685651116     
   6.26949707440303        6.81553361687290        4.43177922302836     
   4.77677978632228        7.88315024998318        2.02725727669676     
   3.79220041705146        5.51979845403807        3.84719860778557     
   2.70215069924416        7.96599826474897        3.98375474837386     
  0.716872949442331        3.10274326008768        1.82963054605689     
   7.77562667325066        1.56654369460513        4.50177664856183     
   6.13931914162689        3.84410801560414        3.58564821930866     
   3.97303442721719        3.15426800630654        2.05743833513372     
   4.87956589368956        1.55957670814083        4.23288641121783     
   2.22389873274936        3.17362498264288        4.50579383290558     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.515226044059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07328825867268      -0.429701150904711       0.869217863028098     
  0.647869327280667       0.907970175678832      -0.155490018582036     
  5.581762547274229E-002  0.349316918337647       0.176234474944671     
 -0.334500984175848        1.75292095013533      -0.923871643004730     
  -1.32162454444787      -9.036380471188757E-002  -1.03785762317690     
 -0.457295665457334       0.876118665565967       -1.21454542706561     
  0.991752211211049       -3.63237720751189       -1.37245340763147     
 -0.755578204003481       -1.25286508943371       0.144568270256882     
  -1.14726916061505       -1.63063884255919        1.16446938794901     
 -0.534177160702314       0.286484954084685        1.50892302046196     
  0.699442234434228       0.785678117289451       -1.78235046025194     
   1.07712927029030       0.205766478967932       0.786038381665161     
  0.302453817399717        1.06429925723469      -0.511601496138626     
 -0.617941180791722       0.262417057486093      -0.655943282619777     
   2.08365307148692       0.291306392577820        1.72910101180675     
   1.03986894268155       0.395936332963196       0.345870113084254     
  1.291174928806292E-002 -0.496316123505905       -1.01224536871848     
  -1.22049683079428      -0.607454119844855       0.356879268152645     
  0.657027837560606        1.35858563558657      -0.220255391445479     
 -0.106987028838338       0.531201198087647      -0.243346007864124     
  0.359799086888507       -1.73297733962091       0.202816487583853     
   1.26618237943896       0.267646151230852       0.118048160366897     
 -0.350896076844984      -0.836134959277021       0.173006635521420     
 -8.286694544239329E-002   1.71880736774248       0.206577751194874     
 -0.610610563077628      -0.302027739287425        1.19298469436615     
 -5.451485474598104E-002   1.02784651991603      -0.727342540648435     
   1.76858927233945      -0.330717769786863        1.29668243381525     
  -1.10252149794948      -0.544774670633753      -5.329722404888401E-002
 -0.683387605025531      -0.105644093438532      -0.151993611983548     
 -0.181560143294527       -1.53216158036319      -7.740370112184443E-002
  0.251747706647090       0.865488589167390      -0.326540856834219     
  0.222524001092082       0.475639447640963       0.253081756733291     
  0.417277157396323       -1.26713713733405       0.509421596649964     
  -1.07455877598878       0.614073587104624       0.316291741297816     
 -0.729423696830490      -6.802040914409847E-002   1.20495123190104     
  0.655309802427819       0.575842695141516       -1.31517181799758     
   2.02190951614338        1.13221291350431       0.485479495171396     
  4.326346370058052E-002 -4.082088531692530E-003 -0.575527026772237     
 -0.746333345014063      -0.754524960169200       9.975592255934805E-002
  -1.39561919352363      -0.119440765984296      -0.788546802759079     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.239594225554866       -25.4388864257854       -28.2021613057274     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.21607405563429        1.71559287624473       -2.18665102895599     
**************************************************
     Configuration num.   1292
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.860714784257834E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26287936154048       0.115183824212547       2.129796252529980E-002
  5.281973367743471E-002   8.24526879792455       0.125518026149163     
 -3.774245839374087E-002 -4.314679534385780E-002   8.02965165051990     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76111223596023        5.94201640141885        6.03054838339249     
   2.89024444023349        5.92646138197170        5.89605026429417     
   6.77975850497604        1.78554106375106        5.90796970520633     
   6.73988488969598        5.71948146607445        2.15792419316533     
   2.44820920787722        1.63049539107052        5.93454478023835     
   2.53480413210936        5.50601970998132        1.81250149884084     
   6.86577486338455        1.60216389890654        2.17644757803911     
   2.70181769116595        1.58259552895901        1.54967521619738     
  0.590109124274828        7.70577254432258        8.05159962135725     
   5.06186816926353        7.57503081439713        8.06465577331518     
  0.306002496954947        3.58110232039385        7.91900969060803     
   4.57335982179570        3.60848028593627        7.88755270207102     
  0.821864266049183        7.84283327020278        4.00736419414482     
   4.78694496655653        7.95945650734022        3.97354240189418     
  0.577672451540382        3.55805341623489        3.88327630788116     
   4.53500781778720        3.56092070244511        3.98916189615192     
  0.863516608939076        7.57053736379360        6.02416139166302     
   8.18501899531459        5.53967492085275       0.286466770663193     
   6.87409275653317        8.05819555570573        7.82248267206449     
   4.35874152245739        7.43043234619285        6.04412155922920     
   5.12625633325588        5.57511286145693        8.05345557774875     
   2.40091975167468        7.39570551118500       0.177637912643349     
  0.130480355269823        3.74081841636623        5.70989101359597     
  0.939545116427861        1.71898179612741        7.77431166575794     
   6.82769185930393        3.16256477242776       0.403933126983354     
   5.14514673351867        3.66277632473904        6.10030281560675     
   4.15898030899708        1.78239018935426        7.78438487441412     
   2.35010531989058        3.94019971164075        7.12507381423510     
  0.424265708695365        8.08504404575130        2.30406606596024     
   1.04051273487429        5.79364508510506        3.60360056578525     
   6.71150890582441        7.27180963326937        4.20293023545725     
   5.07410484545499        7.80011284399677        1.90959076316672     
   4.33999605272634        5.45167359861240        3.68473175111955     
   2.74261841595598        8.06655842649037        3.75226533974299     
  0.994268144983523        3.49913309227108        1.86904122830057     
  0.256851120390894        1.45422514228853        4.24858875103255     
   6.73657765732636        3.82065339362490        3.59417055872401     
   4.13482054993576        3.46497262388925        1.76645792570052     
   5.24760027255054        1.62279293066945        4.04583481384817     
   2.68048189355329        3.21451478932452        4.06411847203842     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.706669549334     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661074941756306       -1.52331594206386       0.330856145045209     
  -2.45471350525161       -1.94767864448930      -0.778760004317850     
 -3.473702971064392E-002  0.942388108516224       0.762350655731191     
 -0.265108786366526      -0.443480403928460       0.182506102056481     
  0.119175033230025       0.702659881836079      -0.116209827459280     
  0.258009902993557      -0.523868351161258       0.951126438825663     
 -1.842859986324394E-002  0.679769226469135      -0.577410308964996     
 -0.406903086695990       0.212349048104488        1.05830008392211     
  -1.29707780752665       0.103996798236268      -0.380274198505314     
  -2.50315193949764       0.422313196180575      -0.152711376949606     
   1.39766902534940      -0.249652852139385      -0.100259555556098     
  0.698355196946818       0.606999864491222       0.927868997517281     
 -0.353626843676179       -1.75120526266176        1.67349763264907     
 -0.896156703951284       -1.60587955910978      -0.127533775054294     
  0.333633400638493       0.619611861804165      -0.244068696968811     
   1.52473983479490       0.675572494535475      -0.861994210077010     
  8.018839313332320E-002 -0.234564631228691      -0.304475267036341     
  0.387039296726924        1.36633722469816      -0.525253970024128     
   1.42152350606798       0.649631523421459      -0.765811501863815     
   2.37957712688989        1.70935372211673       0.824283059069653     
 -0.458564198536315       0.290750655170596       0.167872806246523     
   1.13248446922571      -0.314144847966286       0.650309774167248     
 -0.702925305540055      -6.257528897213849E-002  9.662842000571410E-002
 -0.218418036301828       -1.08244033411777      -0.306451631060159     
 -0.113876974515239      -0.395209965819747      -0.293308288616885     
  0.335071292189586       0.396188359413761       -1.23302497132595     
 -0.339877925629530       -2.07601005469884      -0.764347965968402     
  0.439636706934638       0.473059505461774        1.18752478803509     
 -0.640890823503698       0.480175148683778       -3.50014279452567     
 -0.278496579906764      -0.137833908576378       0.352011692990061     
 -0.164658636769553       0.543820228518711       4.997554284879570E-002
  0.300901371002671       0.399788388329181      -1.707000498278196E-002
 -0.221558052848033      -1.394416611370912E-003  0.440341572969172     
   1.09554753714680       0.711151209499856       0.311674372272140     
  0.132388978538599      -0.411383894400957        1.37438573762431     
 -0.101445358697289       0.445436149500478      -0.180903291990585     
  0.415162205013780       0.142997450838987      -0.511949446074066     
 -9.839855432235534E-002  0.367505185995012      -0.486757434703184     
 -0.410302525165721       0.472651433343115       0.120641886484775     
  -1.14051867690741      -0.658667640042585       0.766874544842537     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -61.6680298340012       -77.7768048709982       -55.1363251053066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.31602533024523       -5.39330010724233        4.55491886928920     
**************************************************
     Configuration num.   1293
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.868717214967514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.24689212492367       0.135240390779066       2.966669346830501E-002
  5.282010925700189E-002   8.23998915352943       0.118107950266303     
 -3.776161756572866E-002 -4.316869791480447E-002   8.03372773574393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75758234148736        5.96433795656167        6.04467405305683     
   2.88193397095313        5.94502051036086        5.89126051183260     
   6.75021123718401        1.80505326067686        5.91931725282705     
   6.73797163721738        5.70166934320171        2.16569328719761     
   2.45215741195799        1.65153569205390        5.94770924627683     
   2.53249328902709        5.50593809830537        1.82363031753855     
   6.83745205589512        1.61548779908296        2.17865817041619     
   2.71104780281659        1.58327039546198        1.56688592937794     
  0.624806886947119        7.69284050392338        8.03008056657615     
   5.09543686393748        7.57206598985075        8.05951952686040     
  0.327047301996403        3.54076017414840        7.89748715937195     
   4.55532526017122        3.60099865544670        7.90118583546645     
  0.823724900017824        7.87844593151623        4.01477205487605     
   4.75939832954175        7.97888484469194        3.96095093940867     
  0.572920522660490        3.58058449382217        3.89460793155085     
   4.54330089269194        3.59822494462399        4.01379391604667     
  0.868424446933306        7.66287216008198        6.07010574920005     
   8.18141462600489        5.57991932240029       0.290719425484987     
   6.91522913684447        8.08718417285546        7.86234197986998     
   4.35445836666790        7.43382372510876        6.03443392047495     
   5.08832259421205        5.63071000641403        8.04081680477158     
   2.37169783149933        7.34455383141797        8.14140316444665     
  0.138926551331853        3.74088925372226        5.72916109984525     
  0.926140838368445        1.73657361394423        7.77425760001616     
   6.81059655052176        3.22886522654512       0.404552384822798     
   5.11133065359192        3.62790874270260        6.03630538874139     
   4.13800264976081        1.81464916156149        7.79939139253250     
   2.32186421065316        3.94022644391649        7.16890281947503     
  0.481453527145184        8.10417278560154        2.23479306855922     
   1.03002579261278        5.83323069293608        3.57680671883738     
   6.69772984905134        7.26693834703020        4.21698825258384     
   5.05944879637645        7.80387100649266        1.85664033053168     
   4.31674371283736        5.45016315041860        3.74992476734157     
   2.78763625461671        8.05857572142741        3.77826593811694     
  0.975662859155095        3.49861036811823        1.80312093360454     
  0.276880531738517        1.45229878235487        4.20760790771801     
   6.77064764189696        3.82961719200196        3.59128171978210     
   4.13435877936917        3.52811789338811        1.73933400377304     
   5.25493934980994        1.63464594853927        3.99315888642820     
   2.64249663015916        3.23120759758707        4.09225063588624     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.625679559889     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.669524041804106       -1.54064348335233       0.424269347990413     
  -2.46923868591930       -1.98554415367036      -0.452545036303263     
  0.263074097536501       0.828387037264647       0.634410401412793     
 -1.735721964925534E-002 -0.249676994104968      -0.212171705266190     
 -3.469937202728030E-003  0.672681283179203      -6.127255562509739E-002
  6.423117071662815E-002 -0.360063548543965       0.498017606835738     
  0.529412384351306       0.590025250280194      -0.941098219972576     
 -0.707960315168934       0.263839486545195       0.929844032662090     
  -1.82326913497795       0.229498272745679       0.163305552102022     
  -2.41528257521555       0.616101639743377      -0.565774777258749     
   1.21090131141270        1.05899033345903       0.206767457392665     
  0.961759586801432        1.48117390556484       0.167139285983899     
 -0.411187592924718       -1.98191783343312       0.524222072788997     
 -0.439741739861727       -1.84873361496857       2.052842994536110E-002
  0.435949301818625       0.342855375142926      -0.466075052461458     
   1.00620933427730       0.183111013597394      -0.896653301914171     
  3.347296037201945E-002 -0.411745027218074       -1.05327238115440     
  0.410773844815511       0.908611601463578      -0.663597950211568     
  0.706383122877955       0.740629985567613      -0.909628488226478     
   2.59243973939657        1.90323042528035       0.701852628019822     
 -0.329367842005861      -0.493900914584977       2.763789532596789E-002
   1.70685430225660      -0.426202742912056       0.934475341444622     
 -0.845969984915438      -9.177217154184021E-002  7.419534671997198E-002
 -8.693588303293587E-003  -1.43341872364766      -0.378415821911128     
 -0.103733964011475      -0.606212996232553      -0.325213984785413     
  0.250898949807277       0.398662230675158      -0.338178716027388     
 -0.284457840381370       -2.48388527935611      -0.709084868492588     
  0.433229915482605       0.529409501114699       0.951927951939307     
 -0.436438316815706       0.448497085660309       -2.36647950810033     
 -0.302789806088724      -0.286270399660582       0.600664702877370     
 -0.290219563950900       0.707706276019787      -0.135696359772348     
  0.204640570780075       0.470560888768904       0.921925600527812     
 -0.106969605352808       0.165864763242943       0.244309557163793     
  0.746483123341375       0.824743728201648       0.169414916430173     
  0.357190271995693      -0.343900116433104        1.83262478619454     
 -0.410440948348680       0.810787049596439       9.248463546322935E-002
  0.363931872511692       0.146028374050981      -0.413526689192199     
 -0.175800012713982       0.157839342036303       0.103241305819192     
 -0.530777990664409       0.576177521251695       0.269111471364998     
 -0.860579778533128      -0.525539467334266       0.424688252026002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.4810391309292       -69.0175649475023       -57.3758255955728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.71562029480975       -6.42783614411825        3.03909105786279     
**************************************************
     Configuration num.   1294
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.868717214967514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22960995358554       0.156982578350135       3.548750761636061E-002
  5.282264793585872E-002   8.23427459180956       0.109630462285145     
 -3.777604751077040E-002 -4.318519408150743E-002   8.03679768499871     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.75309989514800        5.98632773930555        6.05472229594632     
   2.86861022605426        5.96028104330993        5.88390072478120     
   6.72113782553720        1.82603451859611        5.92900397965418     
   6.73463946472762        5.68487585426277        2.17028002602139     
   2.45515728612213        1.67417907135549        5.95763933894009     
   2.53160187083819        5.50385094675948        1.83415264120285     
   6.81057829834717        1.63026932734888        2.17555367689951     
   2.71878373194882        1.58385936592768        1.58599750046826     
  0.652132724847881        7.68119175972797        8.00717858919820     
   5.11576606885852        7.57395122222216        8.04847928391571     
  0.352251539991458        3.50493974648348        7.87582253723463     
   4.54124882645082        3.59984499174538        7.90911083035452     
  0.821468150488149        7.90704304530991        4.02505478071244     
   4.72847628636494        7.98903242067100        3.94248958431736     
  0.567500300685022        3.60444576085752        3.90206726405196     
   4.55708839318339        3.63614060655523        4.03098585248715     
  0.873243153778041        7.74932491253281        6.09563350299334     
   8.17715952985180        5.63302761555166       0.276760204856292     
   6.96247368528055        8.12482264902658        7.88439607073150     
   4.38737969659572        7.46581864380783        6.02826588147402     
   5.03822414971407        5.67462436279907        8.02276337276698     
   2.40424105189839        7.32856545946846        8.08318136034405     
  0.129079166941968        3.73456111618503        5.75835529198990     
  0.916235783924459        1.73676299086827        7.76879156596899     
   6.78856010597457        3.29162284839915       0.397878880896281     
   5.08045191058932        3.60069181506482        5.96674353305885     
   4.11163542488529        1.81672054178134        7.79940015796782     
   2.30634995455453        3.94895026820733        7.22371995048529     
  0.536165440043549        8.13061536948304        2.13393337094803     
   1.01753101961827        5.87803690334210        3.55451580341615     
   6.67793131223854        7.27359340287505        4.22123555231190     
   5.05138220032682        7.81516276579489        1.81673505240814     
   4.28873727472275        5.45540457710935        3.81372845086315     
   2.85228596128181        8.05880924388496        3.80515737385743     
  0.960439662676169        3.49167868690109        1.75666159902914     
  0.293718320851729        1.45907915875131        4.17485685018988     
   6.81053462830586        3.84106785379379        3.57587342683330     
   4.12916768682390        3.59375588690948        1.71367260811174     
   5.25270038549300        1.65503333089185        3.93745581175096     
   2.59520901949469        3.24312120996919        4.12165029577733     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.612310302335     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.661354290503648       -1.44465512458042       0.486008487670990     
  -2.02604574264956       -1.51360045571490      -5.743777709608939E-002
  0.538871381367851       0.602840510265379       0.516947934840568     
  0.245837951059366       2.854247365126919E-002 -0.637368870716987     
 -7.490914171689987E-002  0.527240666078433      -0.103410805456717     
 -0.145382582910659      -0.139771657703163       3.607146889084256E-002
   1.05692017571561       0.434052323906745       -1.28643640537103     
  -1.02644406034529       0.188365605471927       0.799996190858845     
  -1.69357449701861       0.267145079097567       0.839213549422284     
  -2.18315758150934       0.955218728862198      -0.934883900063179     
  0.877910815680178        2.10825609205937       0.450920091908132     
   1.03683154493085        1.75080829788712      -0.454827523040068     
 -0.407806304028589       -2.16800827123427      -0.639759617602405     
  0.513185447426309       -1.93867222519317       0.310972940266665     
  0.588009466225680      -6.355107346449658E-003 -0.506237126050014     
  0.480324252583635      -0.422333805811434       -1.09555476962651     
  5.651291487819642E-002 -0.599968116988722       -1.68721886380838     
  0.379130246542992       0.558599222875623      -0.667563811863465     
 -0.235618760042620       0.718378767858294      -0.996954854543672     
   2.24976417850273        1.54951307842178       0.506248003697123     
 -0.167246749702666       -1.09107878095594      -8.104674567354797E-002
   1.63992503721420      -0.472100376948499        1.02860945481742     
 -0.888193185477884      -7.535076474181991E-002 -2.068829738440604E-002
  0.180941504457503       -1.61169186027204      -0.416137517604172     
 -0.143420273899508      -0.732163663466441      -0.377650307235425     
  0.182971454090771       0.441783152857367       0.463327603048503     
 -6.196744760344309E-002  -2.25062985364021      -0.525198048936704     
  0.499064447288320       0.534352111249099       0.645211524641289     
 -0.200517067874255       0.392805219111192       -1.08059999313403     
 -0.294221983016321      -0.463304210131143       0.815942162182328     
 -0.393032450408919       0.777550501598938      -0.305385980882066     
  0.127611782255702       0.507116409630069        1.60640607825259     
  2.056171902957712E-002  0.391051656781955       7.554679429528499E-002
 -6.536282451748407E-002  0.876823622935363      -2.130476341640702E-002
  0.543517687009843      -0.224263414309020        2.07174407690536     
 -0.657556820609802        1.13374727004962       0.219874607554292     
  0.268047587142415       0.165415772133549      -0.267105572916738     
 -0.158458766917912      -7.170559011354494E-002  0.706765432969229     
 -0.660646809048231       0.609542913275549       0.430549703327461     
 -0.677531335456365      -0.305604803947866       0.151007961234361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -52.4049472117280       -63.0034950075572       -57.6046979442334     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.87743041617139       -7.48100529586902      -0.221779147458443     
**************************************************
     Configuration num.   1295
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.868717214967514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21316718224229       0.179995427743589       4.175543524263858E-002
  5.281602343115006E-002   8.22633642733058       0.100030007771080     
 -3.778725289044842E-002 -4.319800395782055E-002   8.03918161278884     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74945447239189        6.00535537975356        6.06373114487906     
   2.85247169529659        5.97319710088796        5.87520618427083     
   6.69368868075851        1.84737806640090        5.93947732801611     
   6.73127984177691        5.66940089068384        2.17106231752115     
   2.45926836961428        1.69892856900991        5.96613373613021     
   2.53257912966168        5.49910075864117        1.84423063671829     
   6.78814473062408        1.64718332899279        2.17057428212015     
   2.72529463559690        1.58399459125405        1.60590562866505     
  0.672256038263948        7.66718919295612        7.98805371356761     
   5.12933024114775        7.57977696238081        8.03039833480611     
  0.382972124026421        3.47612052283372        7.85670721880782     
   4.53064507135960        3.60864300793771        7.91436147330058     
  0.815722955884086        7.92494172274661        4.03334141430188     
   4.70108068010291        7.98902848907232        3.92095503940369     
  0.565607225800624        3.62558837735823        3.90577622748559     
   4.57580825377366        3.67041077020896        4.04329671631234     
  0.878296959735892        7.82680811541752        6.09408935651507     
   8.18008398047382        5.69163578736186       0.253494469263108     
   7.00834606629427        8.17249268287878        7.88984592288464     
   4.45219592007261        7.51922543790661        6.02630752662451     
   4.97792344709314        5.69903600962040        8.00193085782688     
   2.46746930494371        7.30670167126404        8.03733060599703     
  0.108108950822495        3.72765808122373        5.80086933708462     
  0.913295301129806        1.71235241855757        7.75214570652168     
   6.76493712368537        3.34922363916501       0.379108344410502     
   5.04947348326115        3.58086105745797        5.90475460167445     
   4.08101583805304        1.79056418826865        7.78713798216175     
   2.30163942779888        3.96188830858638        7.28906095866424     
  0.585744588808534        8.16331299134028        2.01551071605378     
   1.00160152732110        5.92116456463018        3.54156512285668     
   6.65785267934733        7.29109764900874        4.21701903141670     
   5.04542479306011        7.83216468902781        1.79985930496590     
   4.26693508217297        5.46569098798752        3.87524635915459     
   2.91785537395627        8.06872697210554        3.82914052259407     
  0.956028216414598        3.47753972389278        1.73404592317422     
  0.300117430884731        1.48069239469121        4.14263008237039     
   6.85132921164689        3.85240483093536        3.55852964537729     
   4.12584626004368        3.66396965192409        1.70569954846346     
   5.23846645884000        1.68367512595439        3.88528995687352     
   2.54370269752961        3.24930547333421        4.15523513791827     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.676058686025     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.516095738441610       -1.17676417427462       0.437466032503710     
  -1.28226225549139      -0.767362709284891       0.323954239701520     
  0.683363285521349       0.227317463158160       0.368136455119570     
  0.280326520696758       0.441354193908676      -0.946632620782366     
  1.654794296761508E-002  0.180242838454332      -0.222975473163481     
 -0.143082932239863       0.204345823620519      -0.353783084027303     
   1.35496004532358       0.151082995751717       -1.48473676015028     
  -1.09044813786190      -3.528337655014026E-002  0.609695632934576     
 -0.870408285323028       0.282119469042507        1.18382294953796     
  -2.10832896328279        1.26464942623076       -1.01396308409857     
  0.647495529648194        2.63629007002740       0.762988823406577     
  0.945670422880971        1.52619364388779      -0.868035581517306     
 -0.360414664605350       -2.12811509970509       -1.29146486996982     
   2.08376194756515       -1.95963742760105       0.600825468767019     
  0.774123126294894      -0.482336301190402      -0.381674596350654     
  0.107214056536257       -1.10985352394123       -1.46286707464373     
  0.128872085201378      -0.833807347021542       -1.86121966622662     
  0.336452550235549       0.232035814919199      -0.573449360670705     
 -0.984916745509105       0.624470247576448       -1.03729053179027     
   1.56018310079641       0.937194731136682       0.155867268734553     
  5.601603982138133E-002  -1.44301058556328      -0.175163112470107     
  0.785707644447098      -0.442098658079541       0.971912103462532     
 -0.889882943054881      -6.903046694256647E-002  0.168873657869776     
  0.177635468344828       -1.17764965129551      -0.305819342167587     
  0.200958544412439      -0.736665938529657      -0.447790166281389     
  0.155012960346753       0.503565623910894        1.10106428758638     
  0.248652596347678       -1.50867087842895      -0.199826965312942     
  0.269043599280417       0.417101672644670       0.394642027417950     
  7.178107140676945E-003  0.272665414906470      -7.095074199803504E-002
 -0.270158426132566      -0.869121499438345       0.931184321413523     
 -0.369938777970428       0.711707161841193      -0.426836257493062     
  0.104335140683504       0.523026958030406        2.00405655466059     
  4.193399949048811E-002  0.925421558494403      -7.464535505188868E-002
  -1.50218054413073       0.885514229351092      -0.211224030081299     
  0.489917860115720      -0.117987414192364        1.52088956263205     
 -0.819680701879650        1.45519346184904       0.223220125727612     
  0.321487240867975       0.225170465626522      -5.546908257715985E-002
 -7.626318552012938E-002 -0.355510807945998        1.24069118651375     
 -0.672503356651991       0.519411428409715       0.561358614078652     
 -0.847156623614990       6.129940081020526E-002 -0.102078933382259     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.6995957400924       -58.0690190085830       -59.5147496470485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.34067663638810       -7.48151226351742       -5.35341510344578     
**************************************************
     Configuration num.   1296
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.868717214967514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07285472831084      -0.115433100177287      -0.133225439678160     
  5.135320103195685E-002   8.07586351729330       0.204667732910598     
 -3.838145008802042E-002 -4.387728416215069E-002   8.16559617901979     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48634164527419        5.49760373684165        5.89322127368878     
   2.77557192505319        5.33015974625432        6.36934955056060     
   7.01561268265187        1.57121504920293        5.63379629614625     
   6.82403804710369        5.93410043018858        1.89931569635618     
   2.76465309946115        1.32450303153485        6.25416898448061     
   2.63060657114836        5.73599584213641        1.96228047106132     
   6.57621583662509        1.90226481363741        1.81762990754036     
   2.58879260554459        1.79468845253120        1.79144934908006     
  0.498700360394778        7.64031376019107        8.18790045082664     
   4.58738146804153        7.44932433377037        8.22552759395266     
  0.567938091163634        3.52526940516529        7.97628894280093     
   4.75854758931548        3.47249292775373        8.04133137797414     
  0.736840200309639        7.70916131517495        4.12986502139036     
   4.72936734444993        7.61603509328159        4.15612768675589     
  0.577981897591797        3.69938798119041        3.95353340677479     
   4.65153825527893        3.51887647917282        3.95540667517279     
  0.390703381294023        7.22609286657576        6.14442631609898     
  0.483154108252625        5.78653789423779       0.441731087642910     
   6.49707798028061        7.72511706359202        8.19390493218017     
   5.16990679796557        7.80815952762537        6.03135899943559     
   4.75046472097657        5.29913679779764        7.65754331258320     
   2.79975388560390        7.18089146369711        7.75640568789080     
  0.700284132331101        3.85653156701129        6.15349355178400     
  0.801746810694832        1.37180062762246        7.35940933330352     
   6.62698047261473        3.30258451752695        7.55896095224773     
   3.94076369592848        3.14110163910089        5.57156449035090     
   4.24278231581119        1.68057755207579       0.291420054379441     
   2.62475990774913        3.72738755827223        8.09650815254234     
   1.13265453718193        8.03969098947957        2.02541024307196     
  0.760897483556910        5.68254548610397        3.64464343841085     
   6.84437955421861        7.35431646514804        3.94426297735519     
   4.48448008845615        6.92912100703490        1.91061391878541     
   4.54396020366016        5.67817853514852        4.44573380501019     
   2.99526105413088        7.98637115170722        4.38478652941659     
  0.290419394688285        3.29029631456487        1.61573924850717     
  0.501446573752296        1.63077325214430        4.25449012105226     
   6.79127581835359        3.75370623253869        4.32532545999348     
   5.12201189168939        3.74520988069863        2.06905311948537     
   4.90417133552099        1.60364094045841        3.14256912082705     
   2.53310267705768        3.66064255196511        3.33848809855680     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.645032437562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.74245631204168        1.29204274151396       0.425946255782986     
  -1.50901658951887       0.241844813352808       -2.29815991525421     
  -1.22185980653979       -1.02920265558957        1.61476576420583     
 -0.181267498948033      -0.797273937577702       0.649437273305821     
  3.924619341580206E-002 -0.494948685769093       -1.51255097497833     
  -1.53765293438661       -1.06640473051317       0.565551748102832     
  0.189968346324514       -1.73726255194890       -1.18148727421882     
 -0.412765050662654       0.206720156776997        1.79793163340104     
  0.728323872847361      -0.541302465286316      -0.936885181135966     
   1.91302743151234       0.551968606557561       -1.20158789074331     
 -0.352849775314614       0.779905916064597      -0.504038488836594     
  -1.31095522755316      -6.165434722225215E-002  0.301649120061656     
  0.754067688804058      -0.833595967903224       0.297647334615544     
   1.64387777211059       3.410519306045132E-002 -0.721424095037236     
   1.73981945942391       0.789140034430205       0.112418123740418     
 -0.488396602910267       0.613459277081754       -2.60721768267250     
  0.182080836633925       0.124664050745106       0.444273828009371     
 -3.331779457521243E-002 -4.834317497166583E-002  4.786819218281477E-002
 -0.235768771311365      -0.150176649419968        1.67830603899366     
 -0.513574066368192       0.754656280809212       0.657554084574163     
  0.893314448815952       0.422962265639999       3.277621968184789E-002
  1.056990245471277E-002  0.754092062617900       0.781347922740451     
  0.632741357116195       0.426643551392387      -0.972863569367396     
 -0.484580629188077       0.725958902270000        1.21193471152892     
 -0.460188178894366      -0.516371042037375      -0.130952168693267     
  0.833317940824640       9.956380931212053E-002   1.89864524418057     
   1.13479865411141      -0.719927662614146       -1.36674256952995     
  8.400847288910031E-002 -0.174022004820303        1.01077068242802     
 -0.498338769242869      -0.286107603099310      -0.358020049047185     
 -2.516704520936561E-003 -0.678648536209613      -0.450203715447970     
  -1.72602772866384       0.277082693427962       -1.15010605994168     
   1.01787585830498        1.04931866915033       0.140217780193831     
 -9.541471463813975E-002 -0.823006674432408       0.180239687018292     
  -2.37075932295818       0.271859102805899       0.138695905359827     
   1.02214837359419       0.176255101930314        1.64226178707517     
  0.708785794097451        1.15291328405871       -1.02844135816695     
 -0.322097612490093      -0.876895454670574      -0.690560543120190     
  0.279088933983390        1.69597822849844      -0.835288016870786     
  -1.06570539176284       -1.34520019131040        2.44038882684001     
 -0.697699183904455      -0.252613685431049      -0.131013593846566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.01974384942869       -24.8297737675493       -10.0348225170707     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62924452788622       -10.6546500680843       0.562210379578254     
**************************************************
     Configuration num.   1297
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.868717214967514E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07489338957584      -0.109160945226287      -0.137207586022053     
  5.139433552864057E-002   8.07314053257441       0.192070907380836     
 -3.836898187718456E-002 -4.386303063008305E-002   8.16294358578828     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48331220869122        5.50111410243673        5.88806912327785     
   2.78023232890875        5.32516008367705        6.36021353321239     
   7.00483816272646        1.56190759690353        5.62418767624499     
   6.82737914879464        5.93403757017857        1.89469043023330     
   2.78304120052773        1.30433225090423        6.24259719992829     
   2.62746694555481        5.73554202554069        1.93513104549902     
   6.56148421968715        1.91889578887139        1.79977799106380     
   2.58246425806103        1.81386865407875        1.77708107266123     
  0.488826907828782        7.65390144293129        8.19077526261730     
   4.59258778336697        7.48039129508886        8.18315432216964     
  0.576119727898227        3.54377703848769        7.94526796947378     
   4.76998349089759        3.47848346859774        8.04592858037700     
  0.731445050721901        7.68815388439476        4.13083712239136     
   4.75549653823473        7.59969469658848        4.14633744729840     
  0.601431793108935        3.65705483541719        3.94978526878253     
   4.65955773082936        3.55133478663357        3.93153041484627     
  0.373134601484156        7.22779996490350        6.09969059762297     
  0.515329863397561        5.76953787533091       0.438817454183629     
   6.52405476991903        7.71928175543110        8.19503054736320     
   5.18230184891534        7.84121850406042        6.03024708617334     
   4.80204568946973        5.30507002086930        7.60315364517659     
   2.74568122671093        7.26351136088128        7.69602655985429     
  0.711891385326469        3.89996656501174        6.15756545813843     
  0.769696866396172        1.38176628279309        7.40376052744572     
   6.66188088246568        3.24461187670173        7.54819730489267     
   3.86878167013323        3.14694411551889        5.55977553579901     
   4.25948402648477        1.63887631115991       0.312661243429305     
   2.58830207404562        3.77109515477485        8.15185412579481     
   1.08889771371302       3.011976673075586E-003   1.81766027805527     
  0.699221124001844        5.69535142573222        3.64042610041176     
   6.82269584180209        7.42009575210922        3.90667323429788     
   4.50782559685845        6.91277941421620        1.88174545835157     
   4.48216617896271        5.68852964026629        4.48359061551630     
   2.95837580204804        7.98074809420345        4.39679553616832     
  0.291523589045650        3.31748969299981        1.63407764997285     
  0.547774484517418        1.66774543935398        4.28619766079240     
   6.80805142319590        3.75243995388475        4.29173087400067     
   5.11592644909422        3.73695878152964        2.02142555877682     
   4.94547873834997        1.63497670915047        3.17446087505512     
   2.53904900348405        3.70211639545615        3.29287646358248     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.982707835799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.90797583491383        1.16584552162607       9.096969361282337E-002
  -1.54722119601007       0.430700164285623       -2.29781357600638     
  -1.15439075609457      -0.990141716260185        1.45464140959109     
 -7.827136333493782E-002 -0.841681232734108       0.571747985782580     
 -0.462387442221991      -0.470315668408181       -1.60379292203764     
  -1.58853851100400      -0.971554274671453       0.753639851026533     
  0.699870583002815       -1.87486181265935       -1.17922644819783     
 -0.513132428359754       0.283741957226160        1.88564330245539     
  0.864267040580176      -0.705016343101084      -0.943342476303848     
   1.74074486672440       0.364600890062259       -1.04123825077353     
 -0.518906779559386       0.488856364674758       0.694496656082028     
  -1.13343670587086      -0.250949575651183       0.182432863683589     
  0.869379647481005      -0.505968232447153       0.261799508697707     
  0.478696995288852       0.824087527293484      -0.847323748889167     
   1.42859374270188        1.40072435012503      -8.050370396617676E-002
 -0.870079714797626       0.230531640120899       -1.84087723767594     
  0.145540447789159       0.245930477558833       0.240860606989847     
 -0.232989906398826       0.511890471346407      -6.264353000351741E-002
 -0.315393044164777      -0.223787720014750        1.60022751579151     
 -0.530625135606998       0.700831251916119        1.15263730639350     
  0.495174061223105       0.232129847194682       0.309144080737061     
  0.738631045289848       0.234040913350586        1.06652594669999     
  0.602010336406216       0.379137895354427       -1.33358235236300     
 -0.182438390942541       0.689934345551239       0.854758460586205     
 -0.984939557901857      -0.238119725109786      -0.176890723271115     
   1.30310972100536       0.386248684681223        1.25747904023673     
   1.15102554646785      -0.138384532794986       -1.56082814132221     
  0.570265905974034      -0.251221018779413       0.769753998593136     
 -0.609114920818784      -0.562312333249131       5.978600070962462E-002
  0.220421960502053      -0.638477750564506      -0.541771963124694     
  -1.66858387368312       7.936079000169111E-002  -1.05056643549702     
  0.831662874440207       0.992759277261913      -0.180793334581042     
  0.309220428069736       -1.50369773834773       9.961654442253946E-003
  -1.34099896451992       9.823094089064900E-002 -3.855154365804037E-002
  0.859121333936436       8.620871462438535E-002   1.25540466960262     
  0.677870062368476       0.583263079201958      -0.947798433447847     
 -0.355911681918959      -0.797690461909504      -0.494167224947991     
  0.164010473140388        2.00013383621178      -0.700906684555785     
  -1.25321884319215       -1.10444561987362        2.44537860454797     
 -0.715542191424317      -0.350616841813562       4.311646526803960E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.7409068416061       -26.0203310977784       -14.9291076485651     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.77204641362277       -10.8412274841367        6.11308866885527     
**************************************************
     Configuration num.   1298
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.006721744142804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07567007329176      -0.104192941528893      -0.141092792774184     
  5.144287732178836E-002   8.07050183154323       0.178003443367360     
 -3.835765381146658E-002 -4.385008050034859E-002   8.16053355672773     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48314205677993        5.50471561216660        5.88183909706377     
   2.78307720938632        5.32049573693666        6.34774733907027     
   6.99280772654967        1.54847068549764        5.61658439848051     
   6.82967654926448        5.93152227885487        1.89081251908936     
   2.80116352373635        1.28451718043384        6.22997715133689     
   2.62303269667603        5.73552608849355        1.90851478308031     
   6.54843703707866        1.93026972528984        1.77993429589668     
   2.57612771625533        1.83269332352836        1.76615561564804     
  0.482633267275809        7.66528697408078        8.18710167064863     
   4.60399106243946        7.51020704893587        8.13176975160439     
  0.581705987932541        3.56375329228839        7.91656949314677     
   4.77455687788857        3.47908776737044        8.05125892383375     
  0.727836128052085        7.66570625114308        4.13275079849583     
   4.78223135464126        7.58831752929168        4.13347623238849     
  0.629724646196522        3.62213857777361        3.94363601295755     
   4.66378537850671        3.58416288505622        3.89674990701499     
  0.361949064065316        7.23183965245468        6.05988737369493     
  0.542065449542470        5.76655847251483       0.433472938705972     
   6.54872780795421        7.70870628903234        8.21331046026727     
   5.18467097550859        7.88572379032187        6.03724665761691     
   4.85854059481367        5.31739323666009        7.54808417905181     
   2.70153568517280        7.34483528377657        7.65136971083528     
  0.722535252321145        3.95159607480063        6.14958745737081     
  0.735944311688878        1.40231626150416        7.46215382992392     
   6.68625111360079        3.17982515325111        7.53484722842663     
   3.81712564050393        3.15336340846532        5.55973975011760     
   4.29170689858450        1.59208745555047       0.310620514244227     
   2.60084036201825        3.85229269872734       5.500470520083114E-002
   1.08563028271092       3.234741053514596E-002   1.81810095990037     
  0.640799501866814        5.70524607522824        3.62924621354214     
   6.77998643504341        7.48622809626489        3.85461648233375     
   4.53975468567356        6.91339851707554        1.85909831484818     
   4.42726396184538        5.68279473774372        4.52255648788039     
   2.89638499369661        7.98086908452304        4.40800124058090     
  0.304560805623200        3.34475238807431        1.66574810185516     
  0.608472431780257        1.71027387664692        4.30566568040425     
   6.81084274571746        3.73837408519088        4.25203436100569     
   5.10917086040629        3.75108854255002        1.96186938486025     
   4.95819424419004        1.64712640645950        3.24082314751834     
   2.54013388476716        3.74224861448023        3.24446917454022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.441536748644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.98421774455140       0.886341509160350      -0.229498162915609     
  -1.39938382410538       0.544191100092139       -2.11004908125383     
  -1.02403704632657      -0.782832693292231        1.19523356914715     
 -0.109133617366439      -0.853894766051774       0.408837086905399     
 -0.801636350891606      -0.184628117734099       -1.78184589805274     
  -1.40493696549609      -0.741251747668889       0.846874794876854     
  0.832405984849647       -1.86279542806724      -0.850110201935059     
 -0.483703472255008       0.248830293022752        1.78306922945734     
  0.976124502740927      -0.703157560140413      -0.878084968273843     
   1.68858510436444       0.155156273741186      -0.659053918801046     
 -0.674163204871197       0.212100785506669        1.60536681135599     
 -0.944492089705081      -0.251510496823653      -0.129648847742986     
  0.885154252055051      -0.254230307227449       0.137879671822752     
 -0.722135778304944        1.36844999640629      -0.950430424977708     
  0.952963335892684        1.93613677789926      -0.271359554696389     
  -1.17152496018554      -0.179507159920778      -0.930976840299891     
  6.396087393828950E-002  0.388214112928902      -7.025359054745643E-002
 -0.394076049366641       0.850836770812316      -0.201419191426150     
 -0.127429829496967      -0.226294351260672        1.40077019800238     
 -0.531595827929380       0.576356950442526        1.46714103351231     
  1.522476277585824E-002  0.131749599034639       0.577989418309327     
   1.02854590849384      -0.431231912440813        1.29067676397220     
  0.539561092213848       0.296575065289621       -1.45463430618646     
  4.227769216230381E-002  0.519110976524638       0.512624472870833     
  -1.02839415501473       1.590860323942798E-002 -0.196665985531838     
   1.61630442454952       0.666378318116270       0.678388814148058     
  0.906212640526837       0.286866366038578       -1.35997058223225     
  0.718821733121927      -0.283649047624637       0.379263903912287     
 -0.659551304446559      -0.732222829922578       0.452691331402926     
  0.380088760653119      -0.422825795250419      -0.495266521950335     
  -1.18022663411851      -9.943968687613502E-002 -0.810119600248031     
  0.471430660920925       0.840318265161760      -0.455865723642831     
  0.677371216288675       -1.70642292510216      -0.241594958785083     
 -0.315845872864216      -0.203539449628568      -0.225710998892326     
  0.521094229749342      -7.254626215381862E-002  0.825052197842543     
  0.431280735803658      -8.449999044021188E-002 -0.677725728295532     
 -0.201742245227616      -0.690009578777155      -0.301684947616575     
  0.104352287288156        1.85586500202290      -0.355430710791266     
  -1.01394451738237      -0.551326812853224        1.86967789503455     
 -0.650425073705194      -0.456702069052613       0.221427488300174     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.6869899057090       -27.8639165707613       -21.1895495483134     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.44495909843476       -10.5472291060303        13.1448030451074     
**************************************************
     Configuration num.   1299
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.006721744142804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07475868231834      -0.102174484658253      -0.144117579292690     
  5.149728676650725E-002   8.06820584641957       0.163154115415680     
 -3.834130400654977E-002 -4.383138956931497E-002   8.15705516015028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48667569060338        5.50760862225948        5.87326732224901     
   2.78329878939299        5.31438701843707        6.33237150153604     
   6.97709543883873        1.53296308154730        5.60871395729504     
   6.83193796008590        5.92491263396445        1.88774428461685     
   2.81887650338774        1.26283579614434        6.21413968457048     
   2.61825594473742        5.73432154212504        1.88255008982831     
   6.53591956879382        1.93623497619303        1.75845575437884     
   2.57053931475326        1.85201439645482        1.75814874959435     
  0.477198093049245        7.67042748753225        8.17766935495770     
   4.62148522678455        7.53801179901106        8.07612813953398     
  0.586483459733953        3.58618135806448        7.89473249357221     
   4.77604031636705        3.47708728927598        8.05387508097889     
  0.725634742007360        7.64449252955527        4.13636942725322     
   4.80381106340969        7.58031649370817        4.11943997279193     
  0.662679255098371        3.59571652157404        3.93726126100569     
   4.66175998663638        3.61431013748903        3.85558426625910     
  0.351911057667958        7.24416341412933        6.01962312147393     
  0.562530269601061        5.78026432718091       0.426978023354920     
   6.60849787021860        7.73378330500400       9.715753934535552E-002
   5.17475986073611        7.93564902660528        6.05329499555005     
   4.91625859081443        5.33078277209724        7.49795327486336     
   2.66999950737364        7.41332527187398        7.62314083663318     
  0.733811609457178        4.00835345778547        6.12771284528575     
  0.703984957474660        1.42839083074917        7.52874631257911     
   6.69759562241918        3.11695931183777        7.52439133125690     
   3.78700996652370        3.16531731034487        5.56588709389257     
   4.33884001356774        1.55010391705765       0.282980833578091     
   2.58274601274845        3.88632881444445       0.123063465991597     
   1.07414820220017       4.682041733495361E-002   1.82728790891519     
  0.585720597046439        5.70991966210051        3.61154786635700     
   6.71861774126940        7.54862560545586        3.79121875275214     
   4.58072482512890        6.92777481687060        1.83513400018791     
   4.38621883988208        5.65662164248115        4.55624181131214     
   2.82658494857678        7.98061327748272        4.41245418739398     
  0.324054360158618        3.37196714464428        1.70223876162378     
  0.680146564969169        1.74735746112491        4.31036927194732     
   6.80754408594599        3.71247443401560        4.20953624161634     
   5.10316789426192        3.78787045037060        1.89406949552134     
   4.95240413084236        1.64652335025229        3.33771349932957     
   2.53573384910762        3.77639640338693        3.19756139685680     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.735562015710     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.14953754353266       0.542470618137280      -0.528981333380188     
  -1.24083287911666       0.655709417661816       -1.81286033767128     
 -0.701831268118226      -0.475793211505278       0.907121174961971     
 -0.134888681540293      -0.835567589629215       0.145523898120392     
  -1.13842181791770       0.311820775167149       -1.91232945195808     
  -1.19820012963512      -0.345526193927168       0.856317756655569     
  0.898616549356499       -1.78053408249744      -0.367660337530916     
 -0.556620604185189       5.857550346845617E-003   1.53584660951485     
   1.13301166196008      -0.486413026273442      -0.733679550660093     
   1.70316562981583      -0.142464747519431      -9.874171649603170E-002
 -0.798359703252569      -1.666510776981217E-003   2.02243156121101     
 -0.809296502930949      -0.123869816632863      -0.645935717149974     
  0.803082054921912       2.669644714170855E-002 -0.272238913701902     
  -1.72465735788065        1.48018239236031      -0.933310180053929     
  0.384170739805395        2.44107050678702      -0.470387903911426     
  -1.27578420305677      -0.549760645498774      -4.430843042556760E-002
 -0.132139642158243       0.449322741688577       4.744912058712919E-002
 -0.483029416756983       0.783323566997745      -0.313376742201507     
 -0.178625971184672      -0.118516026003876        1.02507526154891     
 -0.524669203783877       0.323736156529675        1.40240090790894     
 -0.471444334935668      -3.737164868826414E-002  0.879609071281858     
   1.25709757488170       -1.08607972647219        1.41987543581782     
  0.402917767969640       0.119248094925044       -1.22755108627457     
  0.281193657820399       0.382440254194249       0.114270139931588     
 -0.948974446677160       0.259451930305007      -0.209224873124667     
   1.70846907897723       0.826571850996332       0.340498419613482     
  0.537976134120569       0.796176910103838      -0.891122066286297     
  0.834039923334238      -0.345835256525983      -9.711846901399063E-002
 -0.572587914126955      -0.710881543111757       0.586531891099148     
  0.533538865573995      -0.262773934095001      -0.323440466047597     
 -0.130280977300449      -0.246977330018608      -0.458622649612374     
 -3.905534781660910E-002  0.654564699755054      -0.560453040107905     
   1.03489655554718       -1.30593387743645      -0.612312423787033     
  0.314676792050943      -0.556053761796046      -0.385010072807400     
  9.821328442787862E-002 -0.303253783387173       0.429435416844715     
  5.334393938032483E-002 -0.607561274163742      -0.297523238969879     
 -6.576888336695644E-002 -0.583325076526569      -0.104390030734112     
  8.508495318096938E-002   1.36343387379291       0.187594048854796     
 -0.656775640714211       5.388815140989477E-002  0.954390774110101     
 -0.417556817687910      -0.574416576231214       0.470927734133388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.7783982423249       -28.2411855216222       -24.3640659268741     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.55771489741878       -9.82331175490529        16.8094859716406     
**************************************************
     Configuration num.   1300
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.006721744142804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07099603483666      -0.101586450368025      -0.145054885293273     
  5.155619777735274E-002   8.06601895106324       0.147491387885226     
 -3.832213968874384E-002 -4.380948111573050E-002   8.15297798015956     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49254502489873        5.51232133730463        5.86456385696904     
   2.78086251343288        5.30850160379246        6.31464398481449     
   6.95643398639194        1.51504683148908        5.60417280336930     
   6.83196294073800        5.91511824230226        1.88614595267288     
   2.83293462543148        1.24070738667726        6.19381548043189     
   2.61090062318748        5.73230830472965        1.85671786839744     
   6.52393686094312        1.93724537201769        1.73641262525206     
   2.56320798821141        1.87258449945931        1.75500262446612     
  0.477058662221022        7.67183934271228        8.16257734291555     
   4.64409926072519        7.56355018617110        8.02027514939793     
  0.589514189354643        3.60987381970636        7.88233803286162     
   4.77324362487462        3.47429631705397        8.05299479389856     
  0.726297565218516        7.62368127978273        4.13803730038110     
   4.81443865510010        7.57849437894477        4.10231078390519     
  0.698149097200214        3.58149025433612        3.92954444723988     
   4.65507166556290        3.64197883000486        3.81184290890631     
  0.341726716179814        7.26626635775931        5.98726414288116     
  0.575355828184979        5.80374720868708       0.421746497012587     
   6.62742057112610        7.71364050710509       0.152876581149279     
   5.10589591906344      -7.960823752224637E-002   5.93181805592747     
   4.96359560960193        5.34117870654166        7.46121322117046     
   2.65359498912079        7.46579221215284        7.61637897646165     
  0.751956160445230        4.06969003526479        6.08981461774202     
  0.679060390290333        1.45450969349179        7.59201502078144     
   6.69704153250792        3.06197670654168        7.51730855250141     
   3.78287169176676        3.18528125677164        5.57837110969123     
   4.39147059202832        1.52480363200558       0.243270527952376     
   2.57815181280582        3.91314639790590       0.189996711753178     
   1.05707055411382       5.350913786497080E-002   1.84452321905669     
  0.539749376779971        5.70480204468449        3.58605974565177     
   6.64805164719745        7.60582999825164        3.71912124094651     
   4.62348829446873        6.95048726763616        1.80897812138737     
   4.35638751041342        5.61244665397142        4.58220169805544     
   2.76073298347234        7.97232327618349        4.40757273642299     
  0.342058254223479        3.39624841065907        1.73711509334552     
  0.751498746889134        1.77385744015018        4.31072229819799     
   6.79610438669308        3.67722354617118        4.16927618487139     
   5.09697166393036        3.84458439979850        1.83263527697891     
   4.93092313677097        1.63847088850497        3.44917026435762     
   2.52891953239663        3.80004107795977        3.15925783197419     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.654937654581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.21241146595139       0.142478134142343      -0.772910474239821     
  -1.00901867116102       0.743879495878986       -1.49516316435546     
 -0.384743204799590      -7.601410966834876E-002  0.613064387257972     
 -0.237492158554102      -0.791717924977372      -0.105438834891993     
  -1.32432808278726       0.895349117967505       -2.02731536541235     
 -0.940176955503789       0.117155250298103       0.863343011712659     
  0.923298971390513       -1.69068916840168       9.551652058603866E-002
 -0.664988098565836      -0.335349253216033        1.24863034722050     
   1.22535589046950      -0.145869249416882      -0.519888812643986     
   1.67586685173462      -0.524528412751619       0.653705031518765     
 -0.844832342359187      -0.128309521943874        1.92981828567390     
 -0.733092242895565       1.732224073141352E-002  -1.22405968375666     
  0.744571610469904       0.314456113128132      -0.823380685188109     
  -2.60592440256984        1.37359976957210      -0.813170098531785     
 -0.260699217665190        2.73833142222114      -0.572065410773219     
  -1.23464251620450      -0.843729618668339       0.790990593825235     
 -0.352372431101840       0.437629129025957       0.261436597892161     
 -0.488787932946947       0.511914688488915      -0.461087512424637     
 -0.207675487862971       6.614348345005493E-002  0.543520872270637     
 -0.481789850313214      -3.902811087598026E-002  0.989690526982416     
 -0.805616481782661      -9.110535176030672E-002   1.05826532280975     
   1.32171454454358       -1.52195640061818        1.42096375960485     
  0.170231546635450      -0.173980351365367      -0.680243040089918     
  0.481363085744261       0.228259959955419      -0.195783969475941     
 -0.707302373004805       0.496205738218482      -0.220587561183775     
   1.56391090206640       0.766366908623128       0.254326839274699     
  0.153218309809446        1.23753866912332      -0.353118408523723     
  0.748858953290445      -0.431336734962832      -0.615068996198830     
 -0.451207938390385      -0.622342385017247       0.643492729081683     
  0.684515930999107      -0.172787980889404      -6.119169503168597E-002
   1.01692568672904      -0.395704396341169      -9.396827734322746E-002
 -0.607702220229976       0.496239849749576      -0.555547152186045     
   1.38430817021685      -0.521515525729602       -1.02281294469538     
  0.798780090751597      -0.859916505996315      -0.422539667137738     
 -0.255024765504707      -0.511450073448152       0.100592739717836     
 -0.255066764338771      -0.834625896076039       1.680016398992234E-002
  0.111122522462375      -0.467214140128641       7.000298263555062E-002
  0.118520695021604       0.752893255116144       0.777316147938788     
 -0.363536264550190       0.488670874721522       9.661197724032190E-003
 -0.126030829500275      -0.656270774965321       0.715436071649565     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.9522641771768       -26.5340676850743       -26.8771989094048     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.537842532160846       -7.21092807338090        18.1694005021851     
**************************************************
     Configuration num.   1301
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.006721744142804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06360253220143      -0.100930174201595      -0.142301472682314     
  5.161045756020177E-002   8.06289793011026       0.131528764695956     
 -3.830177407500758E-002 -4.378619935282169E-002   8.14864522625062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.49782814219829        5.51712319529539        5.85392649410429     
   2.77434414091479        5.30330521134940        6.29682880843904     
   6.93232161061069        1.49754082912661        5.60565010979377     
   6.82739216269283        5.90367981480213        1.88732132204528     
   2.84301417025344        1.22098544802411        6.17055816047317     
   2.59937815580489        5.72939228248516        1.83426393650750     
   6.51208967079035        1.93484795034796        1.71794023727204     
   2.55301041130848        1.89340479583162        1.75616377941096     
  0.481070743286734        7.67179253955577        8.14560308463073     
   4.67118106138853        7.58510967675711        7.96890153056208     
  0.588191454033978        3.63286889808234        7.87916202128503     
   4.76534067492921        3.47064531645043        8.04799099412888     
  0.725963420121146        7.60237200707041        4.13268236368024     
   4.81166720042010        7.58259542778168        4.08447823002571     
  0.731694617363435        3.57899008184508        3.91921378575951     
   4.64254236297017        3.66836544705951        3.77407413102008     
  0.323766438634521        7.29056591008195        5.96612738555112     
  0.575246619067303        5.83464160772140       0.410839246296507     
   6.64480157282754        7.69532224291186       0.212963078663030     
   5.08234350934360      -2.951710121214919E-002   5.98361680000775     
   4.99553957214643        5.35067605422330        7.44388019720119     
   2.65171345698624        7.49455684533877        7.63240277573403     
  0.769336547289417        4.12894255125451        6.05022913992927     
  0.658973193768037        1.48146551098122        7.65194750483362     
   6.68401199034753        3.01829514629207        7.51369464920312     
   3.80538788806096        3.21713702929992        5.59919790098824     
   4.44629148143479        1.52616564057386       0.198817317835875     
   2.58948157317963        3.93244784497395       0.249816291277943     
   1.03364130775475       4.945227994739661E-002   1.87640481251193     
  0.500673135093909        5.69359727286412        3.55887169188982     
   6.58946780582300        7.65937062135735        3.64072284075322     
   4.65850355153798        6.98306964209508        1.78367012289274     
   4.34147618498787        5.56397309778805        4.59419753767772     
   2.70947352291660        7.95129145182540        4.39435678905642     
  0.353760663995069        3.41564378502763        1.76705543288345     
  0.820069067626297        1.78498084192391        4.31095671391726     
   6.77416033645458        3.63227436716719        4.13897364012185     
   5.08490852256190        3.91159928654345        1.78342804748061     
   4.90490547234244        1.62991436968228        3.55809158188941     
   2.52982734349373        3.81325978735876        3.13137914399820     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.313041570647     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.14271158322544      -0.233429574070183      -0.886398811187952     
 -0.695521297487968       0.866782143540748       -1.20548144765710     
 -0.114441153942340       0.310069674478851       0.306817000804687     
 -0.439223568656424      -0.697048361222286      -0.339825095496164     
  -1.40857418826595        1.33810679033983       -2.05748387549311     
 -0.608549989330917       0.662475178467304       0.871860737269640     
  0.951902972253670       -1.65938487673064       0.452735939950777     
 -0.770264621343588      -0.740125398982552       0.988964059453993     
   1.20694362536589       0.249965387607725      -0.290338074585199     
   1.50170759940381      -0.918446113707420        1.63201842318220     
 -0.808533555098996      -0.191266530332480        1.66907074352620     
 -0.646676639747234       0.234445107052408       -1.71599763691759     
  0.657336969755999       0.595100128178877       -1.29470031034037     
  -3.14868241452313        1.24577013389467      -0.773970631144344     
 -0.874958749096043        2.65344028040180      -0.524024607489724     
  -1.06172485133069       -1.07948398824222        1.43582354253594     
 -0.499266377265276       0.408444367608825       0.410566636750079     
 -0.391928264819309       2.912106545507483E-002 -0.572477755728515     
 -0.145085721250181       0.309278067113257       3.173612894650662E-002
 -0.350434295534021      -0.387663542937318       0.350998861905923     
 -0.934208862824264      -0.167926305123176        1.06452058823644     
   1.23292452306268       -1.56413195017195        1.20844068993750     
 -9.808103005301952E-002 -0.505818778647386      -0.218630355811993     
  0.677037214079564       5.788042411719752E-002 -0.409166028285854     
 -0.540510881644308       0.731260168732316      -0.199288030598377     
   1.24337959698712       0.468002666699913       0.343848226802808     
 -0.211975355393495        1.53689772508043       0.118071515215220     
  0.574890209149599      -0.543025054775161       -1.10533098596004     
 -0.299256360150588      -0.491499044485577       0.621300926217165     
  0.861355971628074      -0.222745513809951       0.237539621145566     
   1.84853770136809      -0.498298168638208       0.261716814753767     
  -1.13471489656714       0.359071510156832      -0.544231973848156     
   1.62029044837336       0.291674644487324       -1.31786812079319     
   1.22722456329313       -1.05927096771533      -0.306290705877615     
 -0.438926856446328      -0.633155112148698      -0.112961249176441     
 -0.463482246982382      -0.617079493336011       0.179742670266616     
  0.372722932078393      -0.322082233394762       0.183629356422751     
  0.173169012850429       0.182934109982958        1.25485936862785     
 -0.262144150114939       0.693058022292095      -0.672318847376607     
  5.617771855271491E-002 -0.685641547700914       0.936655946219514     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.6967998394089       -24.3211238749904       -27.4874934073739     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.92872042029919       -2.72080361491490        18.8249460025296     
**************************************************
     Configuration num.   1302
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.006721744142804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96561906045244      -0.171378814644728       0.114978174876168     
  5.194732791875624E-002   7.98349519378379      -5.090702877727194E-002
 -3.802217989821124E-002 -4.346657012769314E-002   8.08916198274365     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85104999939870        5.46697162125378        5.98274628560712     
   2.77607691773167        5.54539100772414        5.85288938907612     
   6.62171752581931        1.57464029205403        5.99117516432964     
   6.62505488540330        5.61085048543956        1.89147750768395     
   2.72888315397734        1.46560106513050        5.76636842923668     
   2.58320854895453        5.89548723019240        2.01189832048783     
   6.46544822207820        1.65312550059918        1.81850671965859     
   2.45617701158413        1.95932080948734        1.82695927971902     
  0.716719564134140        7.81010755334619        7.79111288626897     
   4.58784645678103        7.62324713014076        7.65208373926617     
  0.680145149310852        3.75651456010806        7.86079396202600     
   4.60311010327577        3.64062090980166        8.05435610188552     
  0.651713628569884        7.89087863242349        3.80124697740768     
   4.82500245713920        7.50115694110949        3.91291085085280     
  0.627021092555552        3.78738338953832        3.83485461598318     
   4.53325051284059        3.57890969665659        4.08028132452544     
  0.331121822907232        7.41704131675683        5.92966148868588     
  0.463159387287425        5.60545293213756       7.084700398719540E-002
   6.66341284460771      -7.267367789628178E-002  0.188206354116795     
   4.74085634729161       6.469974875323049E-002   5.86571620303331     
   4.89133263382754        5.60661896250922        7.83304067809924     
   2.51831178855729        7.40271851771198        7.61106490950286     
  0.964869864410016        4.07393547053307        5.96204810846891     
   1.01372725959801        1.89942136479363        7.71663050338942     
   6.68175532841814        3.24514414691384        7.74937304187637     
   4.11592176159415        3.26932935913746        6.02845559260121     
   4.35068620548486        1.70391108144844        8.09805764197537     
   2.65287688162655        3.99052362538730       0.353110195349364     
  0.871180210923906      -2.128221484910372E-002   1.69755585296470     
  8.922480406088008E-002   6.08767711299794        3.75102830175998     
   6.71403684319688      -3.150836412537966E-002   3.82964276146156     
   4.89168325465107        6.97100887533460        2.25467672310962     
   4.67518085478131        5.61907234179538        4.69977878218995     
   2.63167111264146        7.33339707777919        4.00599648426984     
  0.353471566124773        3.58635691986326        1.87710990816182     
   1.25047281874935        1.81282023244835        4.01163723142619     
   6.58950554283619        3.31863827098476        4.31189567609002     
   5.03149018296633        3.74607182935937        1.84099715330688     
   4.64440157280154        1.74787425039529        3.55375922871743     
   2.48947696777614        4.09408265294245        3.60140301989508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.491950611940     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.469910731369228      -0.117626155385326       0.544103493611900     
 -0.684778153880650       0.603792821566278        1.30536419437713     
 -5.352132256924652E-002 -0.292750661174895       1.685723102833432E-002
   1.15597562824934      -0.378482820179405      -0.889445255463915     
 -0.160271975044782      -8.936657755348376E-002   1.30371536498509     
 -0.258033003805039       6.586238644938909E-002  -1.30335721171734     
 -0.106139442271958       0.176716947743813       0.382461990974429     
  0.228658309643868       0.293814199630286      -0.672668854964798     
  -1.72553435486890      -0.778602273099232       0.953821545055455     
  0.464016820540892      -0.361724041901422        2.77468094696067     
  0.244350053797507      -0.217548533786397        1.21912733272792     
 -0.282196118233361       8.657819484021048E-002  -1.12382889298483     
  0.728414218439319      -0.778584807741307       2.791170040005630E-002
 -0.477609001753273        1.37190247456405        2.81269276458298     
 -0.535533915386701      -0.129132920880049       0.561558372011413     
   1.04684224009117       0.711211968986461      -0.899561173467660     
  0.492621891612668        1.38387260878513       0.260038545300163     
 -0.551429006746561       0.973180586749063       1.261360963380426E-002
 -1.961837082748709E-002  0.215479267724151      -0.448379169232252     
  0.411140224411987       0.393771619057995       -2.00684785305459     
  2.234668981454397E-002 -0.365026661264815      -0.600446347812044     
   1.66027724398620      -0.138998647708727      -0.335657288525773     
 -0.739288020593074      -0.358477176573724       -1.02542537753586     
  6.698122805337567E-002 -0.622336922916287      -0.520730265413013     
  0.251033346181410       0.122113497906398      -0.578232324730748     
  0.421651791183889       0.575107576983445      -0.427592309368573     
 -2.186985533770724E-002 -0.811619698766595       0.977990977626734     
 -0.617796277955652       0.278161491519183       0.151248962618464     
  0.772068465751457       0.370416037387715       0.536422041851795     
  0.725507251077680       -2.96640609810542      -0.744533193851921     
 -0.419391680036063        1.63187591389162      -5.257491120073313E-002
  -1.84235587180053       8.994930051912506E-002  -2.30531879234839     
   1.38896326719829       -1.05608579049767       -1.18190645270900     
 -0.205354459955319       0.369087816600701       1.337943708859489E-003
  1.170000111505149E-002 -0.626300062182785       0.148842717753303     
  -1.26563672506115      -7.097641565443014E-002 -0.201825191356860     
   2.25166554832558       0.599586996470635       0.471951864217326     
 -0.138752122251383       0.532569573192688        1.30526680686626     
  -1.62407101049755       -1.01759685637958      -0.141626082082784     
 -0.138222875714082       0.329199811431997      -0.303010185335927     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5137110874245       -1.92029626726194       -7.09715943757700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.81333445030785      -0.378743912134379       -7.26409123172473     
**************************************************
     Configuration num.   1303
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.937567256486829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96931616778363      -0.162858335751169       0.126864835783092     
  5.192127810753506E-002   7.98564862085037      -4.233408803087642E-002
 -3.808370503271759E-002 -4.353690503695976E-002   8.10225136321451     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85640266841516        5.47175143750314        6.03151854929158     
   2.78883054910236        5.56458841522091        5.85563560983726     
   6.62834301967389        1.60218498972390        6.03464381642170     
   6.63255695999241        5.61184421475748        1.88769674065051     
   2.72067721259131        1.49681547945378        5.79332678451208     
   2.58615146995433        5.90792559667582        2.04219875159468     
   6.47318907585312        1.66562032512800        1.83934698359534     
   2.47235365967169        1.96491385498369        1.82967243126682     
  0.680945807487618        7.81936589059710        7.80536354591485     
   4.62085368323259        7.61936952516660        7.65894404285377     
  0.714854524507171        3.74865616113580        7.88664758732873     
   4.60812111732073        3.63443034022004        8.04689783728681     
  0.641908283878715        7.89354750957614        3.80855533521135     
   4.81071036482423        7.52293699044185        3.92643293965894     
  0.609543161908683        3.80523346702821        3.82489530369143     
   4.52778405027293        3.59674739765481        4.14226005409894     
  0.357650987875499        7.45270971797477        5.94226714312263     
  0.434461451728707        5.57673705728819       5.894363507939970E-002
   6.54752211349996      -5.724413232260067E-002  0.188321777456624     
   4.72892770031943       0.106351749916427        5.88064103355924     
   4.89521243896149        5.60929390231945        7.82619593162449     
   2.50179657642063        7.41519044815159        7.64620540400889     
  0.937914714596956        4.04787823622397        5.95226061692149     
   1.00208983838689        1.95816678621007        7.75487946533453     
   6.69048882504263        3.23315230571636        7.81253778921117     
   4.07377332446943        3.29105956796612        6.07531214269186     
   4.34138553731937        1.74217287460132        8.11530655022319     
   2.63360506830329        3.94598859988659       0.383695540400164     
  0.817914512450367      -7.079285183375032E-003   1.64459381242152     
  0.150404970459044        6.06956164888495        3.71851724453934     
   6.71570458632829      -6.029067475770959E-002   3.86692234075492     
   4.93126242520307        6.94836993397423        2.31589972285516     
   4.64492513196946        5.58786697601205        4.79274955465342     
   2.61119655749368        7.32212997964031        4.00801513246160     
  0.352840979423908        3.57989917888965        1.89324888085641     
   1.27825593739679        1.79270098241594        3.99991098851762     
   6.64656460927668        3.37190070510222        4.35706315227631     
   5.03211189673893        3.77955377776271        1.78520159962840     
   4.70253167059270        1.81959015371564        3.54832975664129     
   2.48947851480147        4.05890211513045        3.55483643515294     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.832711450166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.107781467136818      -5.420357022534156E-002  0.308188752462573     
  -1.67376631711785       0.527272115342874        1.76942226886141     
  1.318826295925943E-002 -0.291212099796953      -7.001662685405058E-002
   1.38502758846172      -0.623769634006571      -0.857480145335700     
 -0.461854638432746      -0.303948541155447        1.32232269926025     
 -0.363457415934615      -0.206957060348816       -1.44262793515091     
 -9.119683206057223E-002  0.353389533261908       0.257364938747924     
  0.151367100876240       0.409548703293276      -0.615378598415677     
  -1.27284119796140      -0.723451311208131       0.783645251496494     
 -0.192566564638783      -0.254169661574858        2.87807616132607     
 -0.336146197619268       0.367956707071954       0.978194956168878     
 -0.409118015980150       0.390469249030510      -0.831056494177237     
  0.953994644671901      -0.936479675283078       4.132198842937595E-002
 -0.242492683894649        1.53982985793587        3.65337678954383     
 -6.822538225355589E-002 -0.181005674438029       0.684507743714175     
   1.15179314155204       0.954350989989819       -1.12422973655045     
  0.124386368099128        1.17578951295894       0.217277728053511     
 -0.513419986935558        1.44030435821884      -4.852340281495945E-002
  0.766819768074053       0.157361845595958      -0.511207595996620     
  0.291948344843918       0.418651564612586       -2.32087098993820     
  3.732093907547594E-002 -0.284246856208368      -0.583297911712661     
   1.86885744894959      -9.364947182954585E-002 -0.310893602674045     
 -0.426815392955084      -0.141967742058253      -0.903609321563608     
  0.173817170020948       -1.95812893328636      -0.693116506181931     
  5.762288866955397E-002  8.958424122519082E-002 -0.842617409530480     
  0.577917389271449       0.524758826896453      -0.307365671733318     
 -2.201221975193918E-002  -1.38983232649148       0.922934956389642     
 -0.213328131633414       0.664598746742746       0.122421032557726     
  0.651171902178677       0.377084615966135        1.01134672115738     
  0.576089789461929       -2.64905537872636      -0.566110582314399     
 -0.820187108291082        1.66739897675172       1.544735972405431E-002
  -2.16186055745463      -6.802823271456164E-002  -2.87480547354225     
   1.99068291429959      -0.625481463705686       -1.67956168714803     
  0.306921934236203       0.450879517626295      -0.110632626291234     
 -0.104619772823745      -0.575987146096493       0.158563573466301     
  -1.43260665907066      -0.141840630135024      -0.161204907573489     
   1.42275366856317       0.513540591123856       0.444213901817558     
 -5.180615976308552E-002  0.455510917789852        1.45995677562826     
  -1.62013090751522       -1.49353008133681      -9.284552869525237E-002
  8.732614984874811E-002  0.504918555882897      -8.472792191938038E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.55430137367680        8.19013304789778        2.98873830300164     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.54126614722846       0.225819384644513       -10.4468330968799     
**************************************************
     Configuration num.   1304
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.937567256486829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97340677494717      -0.154542630414658       0.138839520171280     
  5.188859387678301E-002   7.98651267666779      -3.412915161192491E-002
 -3.816434106774441E-002 -4.362908733372657E-002   8.11940655922687     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86205902904631        5.47540454029601        6.08169706355284     
   2.79794300475364        5.58394036455416        5.86360758821807     
   6.63506106129122        1.63002353006727        6.07869019673059     
   6.64213185379221        5.60986024137712        1.88165482297249     
   2.71181972861388        1.52762036541479        5.82479350932104     
   2.58927799338137        5.91702329546590        2.06936128035632     
   6.47976174101215        1.67815909630488        1.86124433421446     
   2.48823493589187        1.97073458346192        1.83278700509704     
  0.641321871130914        7.82569608871152        7.82711060056100     
   4.65277152434551        7.61256375861598        7.68293237350652     
  0.749503121715781        3.73890976364854        7.91874399267871     
   4.61196610772517        3.62822573441667        8.03661297024526     
  0.634093719956095        7.89291801948703        3.82067294394425     
   4.79543878220263        7.54725562595932        3.95431061415764     
  0.587335007774479        3.81985469563109        3.81932598626434     
   4.52705841732250        3.62042514729516        4.20164606242056     
  0.389912856766389        7.50591001554587        5.96749418115031     
  0.398683225948237        5.57113589313110       4.456732129034717E-002
   6.43729661633644      -4.512227305650242E-002  0.174637603006413     
   4.71889418636875       0.151881499788528        5.87473252269537     
   4.89508388687245        5.60885930146287        7.81018829115234     
   2.51979144824489        7.41849439087036        7.68381701964363     
  0.900825774828709        4.01819390627548        5.93069374091574     
  0.989805098650892        1.97971544554329        7.78715333105290     
   6.69519985781456        3.22490039025792        7.86795079480580     
   4.04313470927399        3.32147532133185        6.12851813805172     
   4.32907657555825        1.75851866261750        8.14923283450494     
   2.61698417203836        3.90357705167990       0.418705656775579     
  0.778718047970743       1.352101354286096E-002   1.60534498545242     
  0.221214236605365        6.02261498078452        3.68384556139602     
   6.71029517959390      -6.466382606342852E-002   3.90986602512099     
   4.94000851835154        6.92848543185157        2.33663841442035     
   4.64435648652923        5.54103149532143        4.86578452010335     
   2.59324267216584        7.32068715073129        4.01377233246702     
  0.349614455635841        3.56531212787872        1.91399271823599     
   1.28712262014661        1.76364206692216        3.98892535141437     
   6.71118079682015        3.43015055360380        4.40931808749076     
   5.03391147959046        3.81635755845562        1.74706115763421     
   4.73471493540141        1.87091121441918        3.54291475414637     
   2.50145450659974        4.02825149646385        3.50895481769515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.616541371404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.256709519932432      -9.783934013418925E-002  8.467759447784409E-002
  -2.43181861340928       0.476873902295844        2.02026171662067     
  0.207099267488038      -0.200745968619116      -0.205427497041338     
   1.35429058628323      -0.750544881308096      -0.661316867495999     
 -0.829149765336751      -0.472764180518859        1.20340422953615     
 -0.382550450727905      -0.452525088209823       -1.50411445867966     
 -0.138224989197499       0.537138275530382       0.199962953767579     
  0.120779370249495       0.421221471559082      -0.429038772494981     
 -0.333574923764655      -0.744866002579870       0.606551467504722     
  -1.23867974828457      -0.150598295150300        2.39410018762925     
 -0.989544752629000        1.00402789239281       0.638053455026536     
 -0.439447479023190       0.605973569934151      -0.140453834800885     
   1.06222522591087       -1.20010342846847       3.556900387219378E-002
  6.779840882474512E-003   1.29290440365982        2.89302665288831     
  0.765337258064762      -0.106923258895203       0.750468619716188     
   1.18215679135496       0.788124664823540       -1.42596164643267     
 -0.230246618656534       0.887469355844014      -1.422952630509720E-002
 -0.384885059950403        1.62260918579973      -0.152696961934802     
   1.69281375379436       0.151155581172508      -0.375963088663899     
  0.139129355014317       0.269573337347059       -1.76578198456648     
  0.104899587617789       1.339255868668777E-002 -0.579017937571465     
   1.73466809384613      -5.092002245314688E-002 -0.305080828772565     
 -5.041376297893017E-002  9.243326309085058E-002 -0.831528417140847     
  0.251716929957237       -2.88868558101212      -0.825544412411661     
 -0.234418856741375       3.027194574158956E-002  -1.02786849655735     
  0.633047575996592       0.358155359714195      -0.276425838333007     
  9.950518326288581E-003  -1.83484449564242       0.751750445845377     
  0.339837943788798        1.01631555133963       4.941380561604984E-002
  0.387187861925693       0.323284166353591        1.35699336114475     
  0.338725446753661       -1.87802560602805      -0.408296817727521     
 -0.946566197377791        1.41807288919630       2.461033642004188E-002
  -2.23851716613262       0.131175375239006       -2.17343899496332     
   2.28450141994690      -5.178223300650375E-002  -1.93522028432710     
  0.771607807077959       0.440471772412551      -7.913584678010914E-002
 -0.292559056670720      -0.500177364706502       0.214470279430309     
  -1.44601337627904      -0.101240835513602      -1.755279368560113E-002
  0.196201638022550       0.251386425956524       0.434757950156378     
  1.977010148096329E-002  0.325879551047185        1.26947881276962     
  -1.49945688914568       -1.56480020370039      -2.906003900755710E-003
  0.249355049617819       0.570599839751788       0.198841497440635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.97902565170546        10.5551928410903        5.27314128643407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.44557867010702      -0.590985349364870       -12.7558328336171     
**************************************************
     Configuration num.   1305
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.937567256486829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97654481004081      -0.143149995791641       0.148441951125081     
  5.186616664780542E-002   7.98778878875695      -2.755060978111506E-002
 -3.825500245147970E-002 -4.373273050737975E-002   8.13869463320248     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86540319445733        5.48310469512257        6.12989064357043     
   2.80211580009715        5.60630634200148        5.87360286269207     
   6.64222352829460        1.65877102693247        6.11988703904524     
   6.65337646920482        5.61087141803157        1.87119159959867     
   2.70131448257319        1.55792382549743        5.85861361657532     
   2.59260714566993        5.92798814767519        2.09301846786325     
   6.48501950794967        1.69206993683644        1.88141089442626     
   2.50275627489689        1.97890375060241        1.83484060147696     
  0.600858173177013        7.83006917808236        7.85568662587685     
   4.67938110431788        7.60577620149815        7.71800277412029     
  0.780096472452893        3.73264932347614        7.95309624777729     
   4.61164665424827        3.62717207164148        8.02462272932584     
  0.630551187046087        7.88622261888460        3.83279166682326     
   4.77902190454827        7.57924050016931        3.99067214401542     
  0.566174772687345        3.83364368450178        3.81611168497137     
   4.53098887329349        3.64905441162527        4.25403703515214     
  0.417983966428391        7.57242168489781        5.99359983954348     
  0.359752902246248        5.58816547516427       2.358848820400914E-002
   6.35354717637821      -2.880290337888454E-002  0.145868800988792     
   4.71239491207495       0.204215730948951        5.85348835353141     
   4.89469901186734        5.61302511112131        7.78359729526585     
   2.56775789957375        7.42179776229450        7.71235398981158     
  0.864755991801363        3.98903365107516        5.90226326216376     
  0.982555656302064        1.95603668527830        7.80735322392708     
   6.69525077354829        3.22218295026665        7.91111736468078     
   4.01966511144347        3.35974133000349        6.17855631994209     
   4.32095081958840        1.75375718869911        8.19599448387611     
   2.60479543924816        3.87746612528297       0.451467309340746     
  0.747976203477720       4.009797817789890E-002   1.58441485510078     
  0.295645653713290        5.95298187704670        3.64328223441523     
   6.69511016621494      -4.514489028808538E-002   3.95155642044580     
   4.91603432531598        6.91202513642071        2.31811891834594     
   4.67411688748803        5.48877353763801        4.91171646089601     
   2.58234446529655        7.32136625855070        4.01936706733352     
  0.342751155581978        3.54433014417342        1.93551641707158     
   1.28058294344740        1.72951265911415        3.97886362982374     
   6.76544592383567        3.50106506140155        4.46654312702075     
   5.03503264688257        3.85588244739861        1.71855204353391     
   4.74363380160458        1.90592301816966        3.54177738854675     
   2.52309287234456        4.01198839255309        3.46256918006338     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.716807300712     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.477524684772028      -0.125660834257960      -7.441185621638663E-002
  -2.56837044072797       0.488092276284904        2.03615345149178     
  0.426895150913436      -0.176278073260110      -0.260144167943073     
  0.940208486762164      -0.731480129097446      -0.362443188981871     
  -1.12616087638058      -0.644727646602113        1.09256739591808     
 -0.234131882168290      -0.584411976213207       -1.64943622036997     
 -0.283277175125866       0.644498275522516       9.928614327712953E-002
  0.168493965485501       0.317294752319880      -0.273252236801081     
  0.576658739384970      -0.694566804319267       0.409220971841827     
  -2.79911038904115      -4.757538288454786E-002   1.53047581572978     
  -1.54379613559016       0.927578334114735       0.251277898010525     
 -0.355846487995682       0.679297850961045       0.709566746215712     
  0.955803754010767       -1.34094942992253       2.939066292863511E-002
  0.271944242368480       0.733511163562288        1.15417524000975     
   1.71470123721205       3.942846367111935E-003  0.727212455267021     
   1.16296277379585       0.219894278206018       -1.85115713744564     
 -0.474091993625148       0.547431626090066      -0.248951855490191     
 -0.151395974521219        1.47834318128270      -0.277616934055943     
   2.97184193225152       0.222722024740308      -6.329325874674285E-002
  7.957161459046047E-003  4.842228280434492E-002 -0.689839861396589     
  0.235108267903131       0.282765168759186      -0.565990114451240     
   1.44198032833878      -0.103068854696834      -0.336651421124168     
  0.364774184027622       0.327300770263962      -0.716369757044308     
  0.241775727397941       -2.61017890478810      -0.842428811519313     
 -9.414992015341726E-002 -1.377940664567341E-002  -1.13630496217518     
  0.532306561087574       8.055818186185519E-002 -0.504290239922109     
  1.690834214254952E-002  -1.89250537211929       0.522382932202127     
  0.491990736133436        1.23974230533881      -5.751333626239544E-002
  0.139706738202391       0.175432112872516        1.56891250719126     
  5.048403652368003E-002  -1.09359889809041      -0.265018122478113     
 -0.792427448852516       0.991927921526914      -5.797664864443124E-002
  -2.05507619722106       0.558331092421678      -0.849748149202304     
   2.00704635637694       0.578072622628585       -1.83271090156436     
   1.11404539651937       0.415091644934271       0.102101180931789     
 -0.501465519001715      -0.468032500208522       0.297670384097194     
  -1.34866147956982       0.222698062222249       0.152420411377606     
  -1.00999494168867      -0.111549706292032       0.344500942165115     
  0.129922305924060       0.198334409538006        1.10076653283935     
  -1.35263047010314       -1.21575534581797       0.159214584473759     
  0.244540116909543       0.470932887503624       0.615598537983592     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.30533093187485        3.45340681554055        3.77466250166927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.83266375951152       -2.79347153140939       -13.1891520570608     
**************************************************
     Configuration num.   1306
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.937567256486829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97894976537642      -0.131042267034321       0.155952418981541     
  5.184529599986835E-002   7.98875032438057      -2.174241592689864E-002
 -3.834589339901517E-002 -4.383663611603220E-002   8.15803154653394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86896198826003        5.49279468020165        6.17655901473936     
   2.80251223814169        5.63095454584906        5.88578087706081     
   6.65091414003056        1.68681724166479        6.15884365420903     
   6.66511635563601        5.61185019814209        1.85853569487421     
   2.68749812988804        1.58661660036510        5.89400050055025     
   2.59598808023801        5.93899262232163        2.11410708166983     
   6.49128857555158        1.70656447432111        1.89979760962342     
   2.51616035089519        1.98787196850137        1.83676274786241     
  0.561895294319264        7.83226579380759        7.88674617927530     
   4.69621376594579        7.59841808645368        7.75886250800281     
  0.803018834493035        3.72906053703203        7.98625994319247     
   4.61008219247550        3.62806035479939        8.01466923172192     
  0.634121445054157        7.87265480927402        3.84650175057985     
   4.76273158499755        7.61339368859417        4.02720727077910     
  0.554777841221265        3.84917144895178        3.81806071530004     
   4.54112654664649        3.67767870393963        4.29710247898569     
  0.437329214642002        7.64732814591296        6.02346699594180     
  0.320844841823263        5.62567258880018      -1.543284925870221E-003
   6.27639485495341      -5.015335183055301E-002   8.26791729909815     
   4.70394303583475       0.257377054959657        5.82445411892213     
   4.89962292049065        5.62166436014000        7.74762478307387     
   2.64314345228019        7.41924851157656        7.73088068713793     
  0.832821541030519        3.96375250679944        5.86668631997957     
  0.979012057532602        1.89721514973172        7.81344153760120     
   6.69259763484398        3.22217595102295        7.93343169890037     
   4.00283389847413        3.39482396643427        6.22221885420602     
   4.35443391491048        1.77421277957068       9.210716514853082E-002
   2.60012318821124        3.87104110635584       0.477698410709300     
  0.719389078535267       6.737880052112151E-002   1.58707084844244     
  0.375218879451439        5.87681633725730        3.60156077403300     
   6.67230148809022      -1.290411353118709E-002   3.98864032482916     
   4.86115136403404        6.89701823963213        2.28003689804895     
   4.72972849131068        5.44169949584302        4.92694857022678     
   2.58706946066782        7.32479931113388        4.02338820778901     
  0.324873692397082        3.51746797692340        1.95246489447631     
   1.25575618367644        1.69195359760435        3.97598258542827     
   6.79270659338386        3.57430245673776        4.52723556907968     
   5.03440242753371        3.89076086531566        1.69894900067195     
   4.72836458995388        1.92932578812674        3.54530095991295     
   2.55488965431060        4.00526464696843        3.42640921050219     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.998003697154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.439637379726189       3.582418078513078E-003 -0.158531312112652     
  -2.02984249014046       0.603468963550562        1.87655286628539     
  0.566367518479865      -0.421510905525405      -0.307193040473971     
  0.176189592215048      -0.492251282692026      -5.563875117541840E-002
  -1.27282716680282      -0.937076587144672       0.953209757944795     
  6.191741263533784E-002 -0.496438285843713       -1.89015675728922     
 -0.523849641198351       0.513728912019280      -5.672635836966327E-003
  0.273659517217056       7.386117949322113E-002 -0.114946515089806     
   1.14156102194147      -0.570481589926352       0.428943355721987     
  -4.15376913245211       6.761147516946781E-002  0.807557772533687     
  -1.84004929463089       0.364056332797224      -0.110306183123038     
 -0.228197629009717       0.646109338463871        1.53825726771641     
  0.493786141467056       -1.19150479205960       3.016409806037854E-003
  0.419742329304461       0.242659216911411      -0.500251932591178     
   2.09216602281929      -3.951022463277189E-002  0.606487600835679     
   1.07905074349622      -0.596641378899226       -2.23648367798137     
 -0.559013321674534       0.132417067191207      -0.522652801294569     
  0.156823946873856        1.07530578359753      -0.370924969274603     
   4.12267877095129       0.354284036325344       0.285635474583358     
 -8.134875794495340E-002 -1.613809666634336E-002  0.539688157336052     
  0.394421245481072       0.280766670347681      -0.521173718709804     
  0.976491794118627      -0.252457715359019      -0.401612619451671     
  0.771901914947956       0.499154083848571      -0.876495984325372     
  0.211164687520849       -1.44265536665788      -0.725023984247756     
  0.327900644923828       6.031998423532612E-002  -1.07075667753198     
  0.314520838247767      -0.140798301411689      -0.993436490947305     
  2.087536404115513E-003  -1.52262753908166       0.308746143724272     
  0.281523909454801        1.27582591451115      -0.194403362663318     
  1.408837815805564E-002 -2.389672815497733E-002   1.54410651945799     
 -0.194345827856343       -1.02187194019846      -5.186249936185261E-002
 -0.475534985342065       0.515963566822763      -0.209405573587360     
  -1.48673257325116       0.758305868973360       2.031744692241406E-002
   1.26033416156209        1.21396432909563       -1.38754559414909     
   1.25131555608373       0.330457830070260       0.383127903462452     
 -0.587091246649925      -0.270958478209168       0.923007789123996     
  -1.09971594966386        1.13195301568154       0.261725417649745     
  -1.31738672595158      -0.405370699073911      -9.069967112106637E-002
  0.308779268798251       0.131753119304400       0.999658771334356     
  -1.17324721226682      -0.679731688249112       0.269818373423280     
 -0.127161505926412       0.258786707399478        1.05965634943509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.45715772191181       -1.93513637638833        6.71200989014193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.65745574867460       -3.28238412587512       -12.1863139949578     
**************************************************
     Configuration num.   1307
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.937567256486829E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98267741318851      -0.113853592091261       0.165622461643180     
  5.181532101504759E-002   7.99494301131362      -6.720584605691603E-003
 -3.847777201076285E-002 -4.398739840639986E-002   8.18608852420689     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87247531425053        5.51198163545617        6.25081574902212     
   2.79850348499650        5.67654836317691        5.91166881493329     
   6.66902364387422        1.72699477713201        6.21709715585991     
   6.68283227254997        5.61342984011470        1.84120571862678     
   2.65709221416294        1.62807451074600        5.94905934674816     
   2.60252251220411        5.96067244228744        2.14335511883284     
   6.49904258579422        1.73172085979988        1.92724468735321     
   2.53647047808367        2.00175998323197        1.84112137188228     
  0.511814104441790        7.83934249897215        7.94383606570523     
   4.69232358948839        7.59025438859908        7.83011806864518     
  0.820164429963360        3.72740267859303        8.04099817819489     
   4.60460172078411        3.63627737530716        8.00749407645094     
  0.647623778773379        7.84566117384954        3.86926189790201     
   4.73731007284008        7.67678862136059        4.08253949611101     
  0.553460004995497        3.87373540566703        3.82915428246808     
   4.56734560609001        3.72228273278792        4.34403495028983     
  0.453850678272508        7.76960140634227        6.07137955218365     
  0.226367658296246        5.66196761986172        8.14302994530517     
   6.33827274722409       4.764195190426076E-003   8.23830988076866     
   4.68617713088272       0.335387261701099        5.80617803565651     
   4.92108963554618        5.63489140651325        7.67658784231630     
   2.78803163649831        7.40867658280481        7.75245553574460     
  0.813237832938110        3.94319250758573        5.80202625503222     
  0.970018396786924        1.77953484368652        7.79880158515916     
   6.69266897661907        3.23625174488640        7.93705201729989     
   3.97823209555394        3.43930698223357        6.25873202669700     
   4.34728652809720        1.71247651634421       0.151963161263005     
   2.61250685170825        3.90770947679176       0.508846422812282     
  0.674815117064141       0.110467566749172        1.63222882073310     
  0.498350365481430        5.78241612803160        3.54683434161045     
   6.64214482473563       4.304044940724405E-002   4.03689468726723     
   4.73602907882192        6.90123826146806        2.22708446290037     
   4.84304235402229        5.41498957356752        4.89954608838825     
   2.63415460112590        7.33825466943923        4.04162275337481     
  0.276834048879837        3.47208107021439        1.97777303594481     
   1.18192328003713        1.63261685317403        3.97853259941555     
   6.76872371253923        3.68072428914505        4.62639003310884     
   5.04106846834615        3.94377564048767        1.68648419216831     
   4.66927351958196        1.94285392652231        3.55643982053722     
   2.62261564114446        4.00301562387314        3.40896349553067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.369521575019     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.115896762281076       0.369333215239719      -0.642237642824485     
 -0.732465287744002       0.577981201074094        1.29247009454239     
  0.609035000321713       -1.11917918523733      -0.790731370849183     
 -0.966378960120872       2.966198065378597E-002  0.492398651102363     
  -1.20603948646859       -1.33103413988531       0.374352887531119     
  0.466822182490689      -0.409646018504259       -2.07492989097722     
 -0.908911759339604      -3.984472661517564E-002  0.122466617599429     
  0.411660059393797      -0.355966327139902       0.498438195699542     
   1.20971501317775      -0.420858408862380       0.585521519145317     
  -2.56628816155377       0.721774143138411       0.844672126091247     
  -1.93970238650593      -0.302720277710933      -0.361739285071762     
 -5.430004732120342E-002  0.470386763615431        2.46457601174733     
 -0.333318941042055      -0.921509187614206       1.991835894916440E-002
  0.566862603698248      -0.184624628841515       -1.97355979212459     
   1.64640958264246      -0.552228286800982       0.674547794414248     
  0.912256791081160       -1.87415168637591       -2.74345465226858     
 -0.345042569085614      -0.568286859026294      -0.736902200238244     
  0.781800898604851       0.208533631692166      -0.273705255851534     
   2.70983076812525       6.373242405260376E-002  0.189960086922971     
 -0.169225314057021       1.909169071490697E-002   1.67600144429222     
  0.413826273840928       0.157764118959203      -0.216785056048675     
 -0.344739238945916      -0.549375090409590      -0.478130859638403     
   1.25110301710310       0.553694102013027      -0.224903977365198     
  0.316770256303495       0.849796474452362      -0.266670235771676     
  0.794687372169974       0.447700785132338      -0.631960754748813     
  0.101650709587798      -0.146168717759596       -1.13628873048818     
  1.740749817142300E-002 -0.613075539949475       6.369053303691272E-002
 -0.364726089266645       0.988217171024147      -0.660706301616386     
  8.784069950197329E-002 -0.390239592385300       0.960399949060243     
 -0.626926396096220      -0.666015765418296       0.236677452764913     
 -9.147588243642357E-002 -3.486769162406443E-002 -0.451211358445616     
 -0.125951768511961       0.803248652587931       0.469799369531770     
 -6.779530350130715E-002   2.32859922169176      -0.485193815383709     
  0.954382246851077       0.194134472808719       0.833635916189661     
 -0.303727664657625       0.242233551033253       0.824833042435148     
 -0.342648819746705        2.35209499987446       0.401900339689770     
 -0.766588375800067      -0.756152275362836      -0.887376957418493     
  0.436894087732268      -6.590404916339981E-004  0.493920334424899     
 -0.861722822491491      -0.119194059320670       0.129143975087512     
 -0.617001259339767      -4.251684164164343E-002   1.38129398689131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.28173856538259       -6.15162975321444      -0.665554148029454     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.62033794674200       -1.19682550253028       -14.0408994089354     
**************************************************
     Configuration num.   1308
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.916171424539557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98563879354995      -0.106053993621202       0.165056518972008     
  5.181349426096325E-002   8.00145783082095       2.715287095023229E-003
 -3.856115653518289E-002 -4.408272274837547E-002   8.20382845724421     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87569044387967        5.52409314456567        6.29001615680930     
   2.79467189085183        5.70840030995273        5.92747077131474     
   6.68337899947756        1.74869024827937        6.24679012719694     
   6.69476637130448        5.61508262435346        1.82578530831590     
   2.63554037658492        1.65206364069856        5.98063052579605     
   2.60584718204606        5.97539326214308        2.15424292829154     
   6.50411732427417        1.74736345836765        1.93924260185574     
   2.55033048393034        2.00877572174834        1.84218398959123     
  0.489784460838855        7.84364394657347        7.98380920522596     
   4.67615925997645        7.58987926422238        7.87246104558536     
  0.817672710179841        3.72643541347530        8.07165657125300     
   4.60213059892539        3.64379928658869        8.00916042844044     
  0.657451035161600        7.82616079997591        3.88037937275721     
   4.72407475158998        7.71806920390434        4.10125219607763     
  0.561123762567001        3.88333591514901        3.83847203377126     
   4.58788754706704        3.74605689513129        4.35793332892369     
  0.460764166724769        7.83934101547414        6.09114546273855     
  0.206175481643437        5.72067023958257        8.13414821681446     
   6.43953086516153       4.373416463161019E-002   8.22512122820883     
   4.68005284827385       0.384335461289299        5.82051771836120     
   4.93613201453170        5.64249946068070        7.61770191119568     
   2.86901932969034        7.39718655594368        7.75390329100479     
  0.829573457753999        3.94343962454174        5.76207078889776     
  0.971321680946156        1.71507442974824        7.78481419141428     
   6.70503045612663        3.25095070714120        7.92211602707803     
   3.96381659379024        3.46062686556807        6.25503889803846     
   4.34089531529733        1.66545755316074       0.190775303060376     
   2.62314827101758        3.94581817710532       0.506562619006101     
  0.653930640955161       0.131781297808180        1.67643808441442     
  0.565111824743877        5.75158183848477        3.51692723935868     
   6.62377659594014       7.854121693822179E-002   4.05035626814629     
   4.65300232872904        6.92120516427073        2.20344711927104     
   4.91386299693822        5.44261886354050        4.86508718536298     
   2.67683563307322        7.35571076334378        4.06418724262559     
  0.237156497901364        3.44016783098575        1.99580250024721     
   1.12838745717022        1.60848241860689        3.98688899159403     
   6.71639181700270        3.72665766499445        4.67222222370106     
   5.05279595782820        3.97285359277992        1.67683639003213     
   4.61443839417866        1.93767842522539        3.55908098736411     
   2.67090853592149        4.00453460868299        3.42069113714029     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.238297937722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.338697356178292E-002  0.547511879191254       -1.04676385221133     
 -0.199721987347732       0.416903596303064        1.00015409059125     
  0.631276424646534       -1.54215315228215       -1.12597625347155     
  -1.25929315398167       0.227258035434987       0.712416831091192     
  -1.16751036296253       -1.50369421644046      -1.862708603278752E-002
  0.495974963427330      -0.537932388652501       -2.15073953075504     
  -1.03125390902514      -0.435593690935359       0.157917738981812     
  0.385334702026656      -0.372766932210721       0.732055651942252     
   1.35219087826170      -0.350052042296005       0.435810333789502     
 -2.531289558723971E-002   1.23443904730369        1.03280195128252     
  -1.77032969523015      -0.359592582503553      -0.451202285237315     
 -0.104750270913058       0.376783639952183        2.51974563332214     
 -0.629107000749689      -0.536211006996755       0.100339613273297     
  0.671419316496798      -0.137278638924897       -1.84207440937506     
   1.18875587676814      -0.940259160609185       0.772318836623163     
  0.897604681972538       -1.92580229614701       -2.75477056808124     
 -0.146653603183246       -1.01020434235155      -0.706922868896706     
  0.929763975589241      -6.284549043724709E-002  1.557811656251839E-002
  0.289235323285144      -0.246095840518174       0.108200866358965     
 -0.183971412554208      -0.162796207152794        1.48449939219558     
  0.266126172330635       0.217984674494259       0.188447469339915     
  -1.53598194705551      -0.692955305863058      -0.470790195128573     
   1.22214538595970       0.566172288187689       5.452856603226776E-002
  0.411415491380458        1.60030318942552       8.348286489263790E-002
  0.581353696686588       0.730081050570001      -0.281201939918154     
  0.158919806756136      -2.857118941817432E-002 -0.801479898368034     
  7.591690177562449E-002 -0.179313354596941      -2.716236893831099E-002
 -0.259849253766672       0.680736106340629      -0.614829855360374     
  0.227873618208998      -0.571802816281306       0.508270140456725     
 -0.996680198320297      -0.289485482091382       0.365352290926404     
  8.271883779143661E-002 -0.283212727776781      -0.590563932649859     
  0.749603828363332       0.895393089452826       0.469884566699897     
 -0.794082808234923        2.25023171290534      -0.337179818445604     
  0.532576245944781       0.132723063999148       0.957994179440084     
  1.724467531227935E-002  0.614504116880648       0.672311230748468     
 -3.784323241728537E-002   2.59740453743040       0.424205050705560     
 -7.576571823359905E-002 -0.995639031373264       -1.17819145814562     
  0.504401321178225      -5.858906721791622E-002  0.227370560682495     
 -0.665592484568310       0.196898966734489       3.100246644176863E-002
 -0.797945551280664      -9.177902670331142E-002   1.34491542756338     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4256587436452       -10.0079067667790       -5.36154412597207     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.38532353015375      -0.950707417598319       -16.4794751007686     
**************************************************
     Configuration num.   1309
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.916171424539557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91715767329425      -0.262314886141369       0.323314302347239     
  4.965053191704721E-002   7.83929236729357       0.241185472058205     
 -3.831164426398668E-002 -4.379748285267096E-002   8.15074509424453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.70014361244222        6.00393970307095        5.81323066696900     
   2.58380303971368        6.21055530395905        6.06381840021831     
   6.43000432758822        1.85084679467086        5.90476914348188     
   6.44172772573059        5.73498443296737        1.85666498806923     
   2.42242291159904        2.31870653347097        5.71116884567361     
   2.59399931332638        6.02527839787961        1.61294121421080     
   6.41518429679539        1.86720249801223        1.67740992248859     
   2.51766768435267        2.26653800783198        1.73559608872684     
  0.481058121297213       0.243964910873672        7.72377961686015     
   4.58721937020785       8.277166464781445E-002   7.66542012665833     
  0.460565883180291        4.17212981433443        7.80137981754219     
   4.69237891530210        3.95348854189427        7.69313936310367     
  0.542367166562740       0.127228607229955        3.54427198271175     
   4.56615212647458      -1.701853758657477E-002   3.48614255805273     
  0.652730616377946        4.20327676247175        3.46727356818290     
   4.57487307801621        3.87553248396922        3.87096056954178     
  0.552426679450652       0.263478586453847        5.61204692937266     
  0.821958571994298        6.13549096563514        7.97646029402381     
   6.58793141735308        7.48798812460390        8.33772681566606     
   5.07898747620799        7.64059193653570        5.93806364629297     
   4.46270267852236        5.99020197818875        8.10263423468837     
   2.66331754975291       0.378870695111042        7.36330906431528     
   1.17155293880932        4.43120911674165        5.58443783869853     
  0.173806774313120        2.33252513504929        7.42069448263739     
   6.36275398613068        4.02484595055831        8.11717443275530     
   4.18759132135321        4.18302988308624        5.75232603419229     
   4.90322406275093        2.01137827370136        7.58661853346806     
   2.68514587224542        3.70361525576848        8.17514458636316     
  0.522774727039096       0.592727889448184        1.44227702820851     
  8.575096190356263E-002   6.12656936758178        3.42493914982642     
   6.51158473223437       0.362148927060001        3.56101052598600     
   4.08312311786463       0.110829989501447        1.53375495442349     
   5.06218826202299        5.73214826027002        3.67138263030172     
   2.60126536940697        7.31852148354395        4.06349300184370     
  0.217448911752121        4.04687294845189        1.52330839558524     
  0.808202254167099        2.02801096048895        3.53280663979529     
   6.43969594063094        3.63234580580036        4.63009219964770     
   5.08674734528833        3.66870356852903        2.10084966835841     
   3.82258843180105        1.76554420354728        4.02476225153072     
   2.61573441442708        4.23921077818817        3.03227390917908     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.761055327013     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.960180867937990       -1.18608246081088      -1.607191216190954E-002
  0.829210972130377      -0.242263160543426      -0.223682067507096     
   1.51896947114752      -0.632507704944949      -0.978562848700634     
  0.486227057996499      -1.373065400743669E-003 -0.519545215214850     
 -0.796529687804700      -0.211305008997330       0.626085092650395     
  0.309295700690988       0.788112383675402       4.636009533528817E-002
   1.40249084395799       0.152029114045125      -0.482752774955558     
 -4.941512995104340E-002  -1.49897440105593      -4.887537302895083E-002
   1.32520625931256        1.21015031239370       -1.24564849579194     
 -0.559976926655201      -0.709596358911534       0.797481024021745     
   1.34895652227555       9.450832780581968E-002  -1.73744689993807     
  -4.08585692301024       0.478629214237435       0.677864977218543     
  0.788340872445544        1.33546579121786       -1.29878692470869     
  -1.25593306905172      -0.848458193130998        1.95946618589639     
 -0.552851357305083       -1.02631699754690        1.52770325766778     
 -0.197103260878778       0.370550952284256       0.650585053361510     
 -0.923440629024398      -0.914999649778254       0.277070237086063     
  0.285819838798731       -1.29497546572395       9.245898731387901E-002
  -2.01199608443927       0.764144731945523      -0.309332930486841     
 -0.371384036534566      -0.101893256105993       0.570609578147509     
 -0.856843082440764       -1.53160440408020      -6.051630416930471E-002
  0.203337581131951      -3.184751025749096E-002 -6.485221196180334E-002
 -0.887673410483350      -0.291323702804275       0.374502229999407     
  0.310574204868110      -0.808549878468694       8.639793957543744E-002
   2.80452725350065        1.25008003906488      -0.844652912821928     
 -0.722222522028519      -0.107492694958417      -0.318362432525404     
 -0.519949260421633      -0.272142256659781       0.595954026311254     
  0.175424109160605       0.837664677457343      -0.520089230860649     
   1.14815441191640      -0.664708770277401      -0.269444029948805     
  0.309093517213678        1.19408763325634       0.419108803920715     
  -1.07027778932928      -0.132813838809159       0.106515120283626     
  0.668967833067873       0.728826323947457      -0.415419933953476     
 -0.413634960414868        1.28371045616909       0.386743682306967     
  1.553091528875777E-002  5.265769543708027E-002  -1.09689677881966     
 -7.159527970848897E-003 -0.302905932040701        1.38039616025639     
  0.763170002185322       0.287206179018365       0.914163731225433     
  0.995907244580933       0.570541104092286      -0.958799092870180     
 -0.710355096135606      -0.358694311696338      -0.362965205155059     
   1.30904203489531        1.86889248108316      -0.656663013291529     
 -5.300062845144301E-002 -9.851439526889116E-002  0.930870298618603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.0882302468793        30.9363612060439        22.1672993930531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.72049669730821       -19.5896338598770       -27.8291211106917     
**************************************************
     Configuration num.   1310
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.916171424539557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92044896384968      -2.789369968152555E-003 -2.348308739704828E-002
  5.307985497617435E-002   8.22925516415687       4.753352211480755E-002
 -3.888026146610721E-002 -4.444752026659961E-002   8.27171755466493     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85582052337902        6.63094386995505        4.87149348112033     
   2.89161064308835        6.89857115715147        5.28824479198985     
   6.38285310274831        2.65548752796697        4.98468421588018     
   6.59609554890074        6.25487440243303       0.891456963174271     
   2.50759687849903        2.81732973916136        5.38579505399776     
   2.78723299692901        7.06998626278168        1.13535020350000     
   6.35104513185025        2.22550359258693        1.14069511629648     
   2.54803462548600        2.70584785076545        1.17676877642339     
  0.536957772317167       0.708124118212318        7.23750015900779     
   4.55883237890050       0.607836121319428        7.14730956021618     
  0.562944300308735        4.60023288977124        7.39643714450944     
   4.51140716618958        4.64594885977958        7.13992769343944     
  0.609948636951808       0.459482268161851        2.99045728071080     
   4.55161558809793       0.660410468263644        3.23093932091805     
  0.747669707034807        4.60214806912948        3.03144273385942     
   4.62046980121862        4.55636199344059        3.06610890068980     
  0.528254328301578       5.907325267365249E-003   5.28937424094040     
   1.14687298336424        6.26731742405736        7.85113938166518     
   6.46375032742138       0.428785190560111        7.72611401976711     
   4.90056222959886        8.16617620024717        5.19353230810337     
   4.28055604859460        6.92427036658123        7.53273079488311     
   2.59940912391701       0.835340523651656        6.94895243241265     
   1.13441372658364        5.17008209951085        4.81682278303217     
  0.532471381524635        2.70418319233762        6.70296763518409     
   6.59844235059515        5.18517741919094        7.07088682978500     
   4.26207265885180        4.70799317790041        5.25766161061244     
   4.71522049402859        2.42462477512920        6.80824730603791     
   2.48715208465047        3.97333270711383        7.70240759341430     
   1.04816619105192       0.490745086124163        1.06046673128149     
  0.279785050538534        6.70831046782662        2.74513322661023     
   6.43667605898747       0.895620043728008        3.22923633364891     
   4.28427630502664        1.02823883187711        1.30909535237458     
   4.96997249770034        6.54834685048472        2.62972704615495     
   2.63543304068365       0.369974514111132        3.38675180382810     
  0.324721944017277        4.14694548148899        1.20598930451436     
  0.853402412958545        2.60247368627342        3.48283497188560     
   6.54841427261595        4.43191076517290        3.59502565303760     
   5.14838727032467        4.03330904529531       0.944943860894262     
   4.23455533613995        2.70749699667479        3.36512410128597     
   2.76587630632990        4.72053263792502        2.55901131686274     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.733084223051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.315871426892100       1.631976713140027E-003  3.808590703716947E-002
  -1.28018892565014       0.385254288777388       0.356676921126278     
  0.867765979758803      -0.667711983195390       0.725408545525457     
  0.335666117882125       0.756383614098015       0.302163161450240     
 -0.210556917661325      -0.365316717691889      -0.436691469317810     
  9.358340266664328E-002 -0.762708847904179       9.647195323034145E-002
  0.948264253988648       6.553223048365728E-002 -0.291416640395975     
  0.222172584303056      -0.523271755664774        1.02801965126776     
  0.638921315126475       -1.23009254686947      -0.117576781580589     
 -4.401908952621902E-002  -1.04811849136383       0.433155619678437     
   1.43396377326529       -1.18698702914912      -0.220563475219809     
  0.517480135073523      -0.806740034622511        1.79703924966114     
  0.335070312107331       0.248144810373933        1.30416487947949     
 -0.795793089039236       -1.18054229846398       0.293269285082247     
 -5.329083221957698E-002  0.174149681342635       0.380242563726898     
 -0.271346000151675       0.998443637300964      -0.410752597286560     
 -0.360306328399774       0.167931999554658      -0.170468619159119     
 -0.538888567456629        1.20245926653224      -0.278550258838142     
   1.02857598362967      -7.526435433188224E-002 -9.538255764887342E-002
 -8.187906269929256E-003  0.428498541240885       -1.07365188217381     
 -0.174670477201621       -1.06260812457230       0.404069350016538     
 -0.650865077382254      -0.251930350022032      -4.016258297920503E-002
 -5.328915726674740E-002 -0.456835075334978       0.512495546989888     
  -1.91735847034021       0.293760598232676      -4.613626476086944E-002
  4.891909286220908E-002 -0.451650514738185       -1.12644413272610     
 -0.111919129114844       0.682310410991670      -0.309438638874319     
  0.745076825114006        1.01471429378053      -0.596719634525501     
  0.922093039421591        1.39322508253130       -1.83951643036224     
 -0.764240239921276        1.72195325699891      -0.456460582862581     
  1.754591744174910E-002 -0.239791529350316       3.460034349550644E-002
  0.847121498375941       0.346720610243536      -0.475018194785180     
  0.148248297413535      -0.658107945202889      -0.460723021542969     
 -0.449461358742769      -0.769096959856389       0.345392031489120     
  0.404549128504936      -0.937101412370590       0.239757217659218     
 -0.686034165418094      -0.225293685215529       0.313010991204779     
 -3.753631480052818E-002 -3.286523637756224E-002 -0.198240544944120     
 -0.110131202032318       0.262000122588971      -0.324466833560509     
  -1.04014419808301        1.74001429729372      -0.291837607126364     
  0.660430306564388       0.231264641601129       0.843837580529257     
 -0.327482439364211       0.823156309625467      -0.176148522633540     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.7046788323303       -37.8053287001781       -45.8420092985060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.07311134200721        6.17855261417700       -8.16094603056755     
**************************************************
     Configuration num.   1311
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.916171424539557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91371772656024      -3.217899862323194E-003 -2.171258028272670E-002
  5.304605558506861E-002   8.22191266201677       4.458455278214482E-002
 -3.889895991943564E-002 -4.446889614865344E-002   8.27569562268207     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86198257487882        6.62837293870243        4.86266041582184     
   2.88260424353886        6.88771135248732        5.29004871805279     
   6.38385866476738        2.65934551568083        4.99726630892783     
   6.58362280659538        6.24059669974790       0.875815484677086     
   2.51770120602892        2.82608825959406        5.36257863369977     
   2.76645050386128        7.08739959966124        1.13411817412995     
   6.34458656731999        2.24069529564839        1.13143833711348     
   2.55449048663828        2.69279835976280        1.17381070103905     
  0.533009919823188       0.695591561083041        7.26947726183740     
   4.52436610329267       0.591272228024112        7.15688484365144     
  0.573381222462510        4.59112386373728        7.36869229603090     
   4.54445516207474        4.62439259065924        7.14440186620725     
  0.610884159865360       0.434812813553346        2.97988234453319     
   4.53321258683820       0.669720336556339        3.20997141548231     
  0.747124390275506        4.56267467910729        3.02590877395166     
   4.64676450189137        4.56768727319458        3.06662606401841     
  0.527244110848115       8.037191123472059E-002   5.35651088267540     
   1.16547997073346        6.26394511398648        7.86520446195227     
   6.41707309359102       0.436231387835638        7.73332860903053     
   4.91740020718800        8.13198045445877        5.17165185355481     
   4.28302826835235        6.90243855645183        7.49066406582018     
   2.60921467011548       0.821044130827622        6.95690305331646     
   1.11124281318412        5.16973061898380        4.84833659137943     
  0.544004993648383        2.72525048136414        6.69937721136026     
   6.51848741591071        5.19477309171522        7.08318120357355     
   4.28083342793673        4.69085809046099        5.26478453272981     
   4.69010852889945        2.44903410784329        6.80750686535862     
   2.53398045334620        4.03376716619934        7.71763266340550     
  0.979726082400606       0.513555507440677        1.11281380769413     
  0.285825464412630        6.73432077109716        2.77045308059929     
   6.44954029541066       0.947419578912056        3.17722582383877     
   4.33432081083833        1.06025085459933        1.31287095111157     
   4.96269462879856        6.58009545229613        2.57630827549563     
   2.61949970086031       0.335834787403409        3.38567777219443     
  0.315152102353573        4.15018288378163        1.21073203424961     
  0.855377511025584        2.61821100594515        3.54291498601374     
   6.57981334004699        4.41364467205391        3.65012393279446     
   5.16348622513219        4.09371249375756       0.981744788463226     
   4.27425197216774        2.71986336223900        3.39696780695696     
   2.79359455497939        4.72861358256256        2.55159310300068     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.713967856289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.356881688778721       0.144306856854751       0.236714472409217     
  -1.08292517750826       0.265784306444341       0.541617652405181     
  0.839558136612324       -1.05230956811377       0.876331774050641     
  0.346538928316652        1.06688986520850       0.414592471606018     
 -0.180275667226904      -0.371438416332184      -9.774230279718303E-002
  0.324574429426646       -1.15735272655496      -0.125524512708231     
   1.18572294494052       3.106040220183490E-002 -0.440870341405822     
  0.234976644207777       0.102737609020777       0.651097170677067     
  0.415136211456824       -1.05450019226272      -0.323133705020787     
  0.473010133070208      -0.525719294319819       0.193026678618625     
   1.47098445334663      -0.770039484478335      -3.114568578748005E-002
  0.117457123645399      -0.684352858653246        1.69188486934539     
 -4.621366069696313E-002  0.683897085148653        1.95909985622051     
 -4.443537857220663E-003  -1.27800924172517       0.602369452353024     
  3.491506812373223E-002  0.574471141155455       0.846442249022973     
 -0.397052020672232        1.00945935990803      -0.488349264189980     
 -0.525616349730460      -0.228393221876956      -0.508012954025701     
 -0.851655386818859        1.13093452553704      -0.354629295039447     
   1.15136739199782      -0.118590562106151      -7.535954049340352E-002
 -0.156918288548562       0.601045935849395       -1.20510241567545     
 -0.430720108190789      -0.896772866390948       0.700499462730851     
 -0.716818874832395      -0.196465005267911       0.163690282634586     
  7.998345068800407E-002 -0.466480298318862       0.344283812740537     
  -1.76041405988243       0.261261112997382       0.194438611378817     
  0.756837494872078      -0.666153672621988       -1.28490418051850     
 -0.210428323641781       0.835543585053970      -0.231469551005144     
  0.749317949939483       0.475529634295975      -0.384733741686351     
  0.701292628424347       0.826412825216418       -1.58006407470976     
 -0.307048331009909        1.72095020871646       -1.24953181317560     
  2.320952766852315E-003 -0.353225786622579      -2.535291361008797E-003
  0.590087514423650       3.914876423044401E-002 -0.162678568985366     
 -0.598666929590042      -0.687724074401531      -0.472340475654759     
 -0.388829058981714      -0.856889151682759       0.572497939062617     
  0.411231265808741      -0.698242409613613       4.019244058792063E-002
 -0.516321911161825      -0.349013903761848       0.185814819499976     
  0.106543582046126      -0.283062387674484      -0.546562588800568     
 -0.404682438015648       0.744792791859786      -0.739467574206970     
  -1.00705267220914        1.44933876126931      -0.466804086127551     
  0.379774791779321       5.154201327600418E-002  0.663119539574687     
 -0.444080263384809       0.639183764699768      -0.109717035360832     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.1320729281654       -34.5476630940125       -43.7446513566739     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.65485193878874        7.86291798910234       -9.66693687733005     
**************************************************
     Configuration num.   1312
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.916171424539557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90148532503291       0.100176789681821       9.391551048622625E-003
  5.078153000371206E-002   8.12256432460355       0.392030529262418     
 -3.858092649382255E-002 -4.410532356438518E-002   8.20803448638275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.45776101209851        7.28325235384035        5.29726155022380     
   2.53541188307743        6.53161109067069        5.14777776954223     
   6.81589331117747        2.85790751571640        4.70571409839120     
   6.68006782707068        7.14063697377305        1.49198850932723     
   2.73821336978290        2.56252823525188        4.69237425200184     
   2.70788926622679        6.76920070369859       0.741676636517616     
   6.69957717399532        3.44980953290624       0.787550793453142     
   2.55125215012908        2.49512885402601       0.709894038750846     
  0.575140994101261       0.810969755450370        6.80989383208788     
   4.78941745821545       0.948729517167976        7.03248363123106     
  0.743071890696566        4.87033708290573        6.99239411177136     
   4.76350138050016        4.93938435474439        7.05706450476589     
  0.695161881282010       0.773827556124020        2.75289434727819     
   4.38271110394916       0.839626186352369        2.81546136008193     
  0.737254857847650        5.02758758292165        3.20225761389075     
   4.58556053307057        4.78906143419021        2.88918769372778     
  0.245935194510675       0.897640257692030        4.79189171063533     
   1.11644866785032        6.85946426017912        6.95688498111938     
   6.63991731539992       0.341177934365346        7.26993754869747     
   4.86214128026856        1.12084748249634        4.67011773338992     
   4.29549523851633        7.07318123445785        6.76737164502959     
   2.59190771133102        1.25811330226429        6.59783290704809     
   1.21251799272930        4.58373191068523        5.19635469822180     
  0.415919092319617        2.72751059406106        7.16001603143777     
   6.52586673011379        4.70882998695762        6.58383871895710     
   4.27100636216957        4.27402751350906        4.96321949957261     
   4.90339961817150        2.92080030002410        7.44191745873489     
   2.66932146292165        4.76385539033165        7.53315251759993     
   1.13496823847890       0.441892545621968       0.995213154565919     
  0.289424726235354        6.89480456243967        3.34029835844798     
   6.63562721539951        1.29030597517301        2.39417607868610     
   4.10121387984347       0.447738942174785        1.00125086039469     
   4.90980443474753        6.98520502642101        3.36543341249996     
   2.51463967167786       0.451410513473115        3.25625545968005     
  0.443641849804156        5.04604102156689       0.670940182072282     
  0.858209648859744        2.55311422648648        3.13082163067635     
   6.71152611297822        4.68082587056620        3.12134151068554     
   4.85004210608073        5.37567989643852       0.893380550205590     
   4.57028915892645        2.84082029388357        2.49660539216208     
   2.73087465429337        5.35478281470354        3.00284079002940     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.849943366949     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.628994101654411      -0.382204805072451      -0.489369794084553     
   2.15659689952960        1.34617888074003      -0.692789486429047     
  -1.73555390877035        1.00717482548640       0.113209756902145     
 -0.971337852732786       0.439860564101349       5.202950313510150E-002
  0.209086320572757       0.370357256303041        1.00752612635436     
  0.416584976776525      -0.480237002105285       0.367805389066319     
 -0.824159184661150       -1.47020780312299       0.519777652344825     
   1.10009610576918       0.479080324902421       -1.21926716371101     
   1.27564020120742      -0.558619254613049       0.554459357691407     
  -1.75808638987378      -9.771334657976932E-002 -0.313821384218343     
 -0.409833870196564       -1.14790804092779       0.945363818127433     
  -2.62037445861213       -1.07065819560266      -0.404255782307430     
  -1.50471952311238       -1.34641981479767        2.17039020780633     
   2.50586255917474      -0.759911941382486      -0.322371630608568     
  0.452299758212092       -1.29377165169946      -0.950303714491122     
  0.399420808484586        1.09889323850178        1.32542784682537     
 -0.358721942878724       -1.15604631587092      -3.898778261965720E-002
  -1.00322505919843        1.21883350801049       5.925286041267107E-002
  0.380431542458282       6.343507446535697E-003 -0.345415058036438     
  0.864911731337142       0.227819418453299       0.460892743689272     
  0.884015877268338       -1.09732409182698       0.176168839455492     
 -0.198418709983261      -0.211082290118929        1.40786212732518     
 -0.857651948176071      -0.284302593185200      -0.474912826386152     
 -0.114864440828660      -0.563635478371370       0.624166618411248     
   1.59113813922455        1.64587014954455      -0.170156535798302     
  0.666107917485275        1.16584553255782       5.885203936819328E-002
 -0.401200644301219      -0.674004824119530       0.412576047911275     
  0.735259623952464      -0.601095571496195      -0.165836105503979     
 -0.285230157079806       0.882088814820569       -1.39613428292500     
 -0.269895902180034        1.41525448732108       0.435302366350219     
   1.12053017457022      -0.945631451565649      -0.315612554037957     
  4.748814710867943E-002  0.826938535564080       -1.43893669062324     
   1.13299244970422      -2.557074338079832E-002  0.696331550873757     
 -0.500027358354152       0.388030986758564       0.460404941303928     
 -0.346432936567026       0.360573468084891       0.761605527805745     
   1.01656554657969        2.17895482603125       -1.83923487675343     
 -0.501111300237686      -0.113521185652743      -0.479713973912136     
   1.16596612779547      -0.116567613083670       0.240421208783339     
  -1.70978768379044      -0.127658434903674      -0.570861618134289     
  -1.11472525376792      -0.554660021775454       -1.24122753002401     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.15356962827156       -23.9689575936931       -28.0763246312963     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.26816690712151       -19.1138843477123        2.20794795260332     
**************************************************
     Configuration num.   1313
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.929062751625584E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87786429668780       0.179611445054785       1.132205886961889E-002
  5.099858078513532E-002   8.16083776119841       0.398642719822171     
 -3.841690750672490E-002 -4.391781872315762E-002   8.17313969186144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41755204074994        7.36192134665907        5.23444454330717     
   2.53585259847794        6.54541139793490        5.15012030080359     
   6.73346845597217        2.87232879978820        4.66472398873029     
   6.67306561550407        7.35380397545290        1.51561766844250     
   2.80659307930405        2.60835255840589        4.63100737258759     
   2.70735190021693        6.87314274720148       0.757505360701508     
   6.61299254474362        3.50080877671627       0.813932735500255     
   2.53581548904593        2.48748823492971       0.571395501686738     
  0.589763349640191       0.788477491514097        6.71015246113464     
   4.57391688937062       0.963064690007096        6.96943287603435     
  0.761579886701070        4.83627119938103        6.95316075116418     
   4.67624320020138        5.01986823051021        6.91744896047225     
  0.598070838245021       0.716454876600695        2.82368562251021     
   4.39602382406990       0.835588445897139        2.78051650279573     
  0.635157094253203        5.01450427354482        3.19388948756214     
   4.62834721533077        5.02347654846699        3.03020276491758     
  0.226591875999908       0.899381489943797        4.84679495475691     
   1.15622274252939        6.88793552941241        7.02883942682728     
   6.60265129506928       0.489430631320544        7.27515927593026     
   4.79684159261839       0.987373218916111        4.80521759151192     
   4.43115629862277        6.98684081028188        6.77596497671903     
   2.67143162330899        1.22059705431224        6.86620035482399     
   1.09420739931441        4.46804654869302        5.08473444694483     
  0.535487087656147        2.67229267295901        7.19504814011009     
   6.62891483826931        4.95417630737729        6.56613401075864     
   4.32781588681741        4.54264988842320        5.01500572213842     
   4.73120326293899        2.60875366877549        7.61264747596892     
   2.80872287673717        4.65468183614576        7.30544952384147     
   1.05795874503383       0.399470615502769       0.704886312478580     
  0.303494827166348        7.06976234758739        3.33245232958497     
   6.74964545125608        1.19739299653991        2.36617115825678     
   4.24274723350879       0.861794544665339       0.867788240420614     
   5.00163268730767        7.13052787027348        3.49203273988248     
   2.39006292250982       0.625394757356050        3.32541268131977     
  0.309195995448904        5.18201092192191       0.781028654176591     
  0.898201824297037        2.78349977808758        2.82286997361648     
   6.64755690466975        4.82225964247360        3.28103816545280     
   5.03624725838457        5.34951289008033       0.803131932555327     
   4.41909129713307        2.88912416071019        2.55507405014888     
   2.63647753982279        5.19724677892602        2.92602030969054     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.754486259830     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.156135850550609       -1.05150354360130        1.48404116407192     
   1.36966801517406       0.781163109132992      -0.779019083886489     
 -0.900135895793426        1.72310202873192       0.267648815765459     
 -0.332234713932977      -0.489907621055826       -2.17526460211337     
 -0.720417000379357        1.03991219650144       0.118876919192899     
  1.062853422624008E-002 -0.650717908408241      -1.349870517650740E-002
 -0.345090979757858      -0.815543185137054       0.201222192490433     
  0.261291377073583        1.77500422291083        1.42126101255207     
  0.753197349316885      -0.815695444014746        3.25564364036698     
   1.45158534321623       -2.48430438782515      -0.475677968693846     
  -1.12316373018979      -0.797081858178507        1.21529280571310     
  0.571387275968677       -1.46669421083531       0.865524255949584     
   1.69813159948228        2.32253882739239      -0.692671749619457     
   1.21080472156565        1.06839058200972      -0.174599203227116     
   1.34397111582936      -0.963255172624834       -1.68969285157974     
 -0.209147526609118      -0.484983189827647      -0.472072324417967     
 -0.117830031752868      -0.281245914836267      -0.552319181619110     
 -0.172949155803687       0.718378553052966       -1.11661127165879     
 -0.412408418415929       0.143011328753431       -1.01575820085746     
  0.533049077964823        1.54690191552118      -0.934499214303034     
 -0.776075886059458        1.13458725562448      -5.736456569527699E-003
 -0.833864485824505      -0.801446205826905       -1.94252726926569     
  2.947216030621840E-003  0.485738198386041       0.640690104687851     
 -0.902018755197749       7.815121738125679E-002 -0.136218807223185     
  6.262845518518398E-002  6.369365154571838E-002 -0.211936256123090     
  2.542094431647214E-002  9.895995713928613E-002  0.292569368945799     
  0.918673026035407        2.91660997155293      -0.827646542108727     
  -1.19144297957713       0.558955124976971       0.292473352095953     
  6.106123131263095E-002  0.142499897144158       0.622470593178024     
  0.128970357808892       -1.92301595346725       0.894420918119006     
  -1.56419763179699       0.737186776191756       0.369562415437483     
 -0.525882797611173       -3.14271154264973        1.55995633307095     
 -0.750094404510787      -0.161538975234373       -1.13568570889621     
   1.36105387956471      -0.827478002022422       0.239587648816052     
  0.562904753341714      -0.206696383708009      -0.199857893955365     
 -0.252576248052467      -0.421030585367047       4.221166106037953E-003
 -0.669103751732875      -8.950378327679516E-002 -0.445194557366875     
 -4.374399081238029E-002  0.220213618709309       0.535838963249626     
 -0.317301102173779      -0.696652491774762       0.986803405338300     
 -0.327862554193505        1.02078931346460      -0.274991728572666     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.386624118137778       -18.7792939648847       -23.0969197176567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.1874639444812       -14.8262430753190        5.11606770692471     
**************************************************
     Configuration num.   1314
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.929062751625584E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87520801735024       0.194910364035388       1.088035655961088E-002
  5.103786656553565E-002   8.16659620505976       0.398216659057554     
 -3.837601122016430E-002 -4.387106650347483E-002   8.16443906797968     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40982403329925        7.36839880940397        5.22529326442521     
   2.54434310764153        6.55009467027785        5.14199218642463     
   6.71255059176951        2.88287908220683        4.65533682997567     
   6.67046564269749        7.39258924413123        1.51147025137911     
   2.82058784723553        2.62234499231416        4.62001767474108     
   2.70953261728652        6.88776899454883       0.758783786726877     
   6.59777591958627        3.50631606988841       0.817555147139982     
   2.53620537649048        2.49062523436317       0.543390777223940     
  0.604538470403564       0.780523069750328        6.72191626200913     
   4.53357282935592       0.943061329962470        6.95360498724357     
  0.746379105487868        4.81553962592157        6.96819746901971     
   4.65177925348340        5.01935243653771        6.89122550795094     
  0.589338565919324       0.725157035281878        2.83088857114717     
   4.42043074339965       0.841527097371644        2.77758031102462     
  0.636308500624566        4.99922338526383        3.16995285687872     
   4.64046641806648        5.06859074942524        3.05654404776709     
  0.208629246291162       0.869116401448813        4.84421774873683     
   1.14946102478172        6.92023632597534        6.98938370978137     
   6.54956455456449       0.521276720303347        7.22752773766907     
   4.80971977371219        1.00746742000089        4.82966013274114     
   4.44282240545319        6.99958850007816        6.78493621739476     
   2.70138872540264        1.19173049693207        6.88093440202637     
   1.05792573313970        4.45703706923672        5.01511208177932     
  0.530252303331142        2.66461625752135        7.20490073285048     
   6.66675040020878        5.02947388372331        6.54558291957573     
   4.35287593131735        4.61446695348892        5.02967741720508     
   4.72016691216000        2.61697129674561        7.62440250900329     
   2.83032020286473        4.64358541842580        7.25778910687316     
   1.04807659083833       0.408811054172094       0.650343435915023     
  0.308732647062920        7.03847606328575        3.37230337810158     
   6.73015200075357        1.18861629375883        2.36525604983201     
   4.25671238392369       0.840048378894849       0.808814478287812     
   5.00453692680438        7.14748747638411        3.47948783538235     
   2.41381326911896       0.630493572430674        3.35910144519828     
  0.292577220890513        5.19967766340805       0.826156080647990     
  0.914072053503048        2.84663714911982        2.74170615615690     
   6.58879461868580        4.83891902651460        3.29536621991586     
   5.09456533771890        5.35296647017958       0.809262938886060     
   4.36861381105109        2.89849744318226        2.60197460547701     
   2.57396366270823        5.18861087944294        2.87385746313816     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.680694793082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.688664210024092       -1.14454255098082        1.80284024245245     
  0.788435446429997       0.744912504103182      -0.851286198943114     
 -0.579611902476604        1.62511200208430       0.441807545093286     
 -0.183660280057622      -0.858989877820508       -2.39031915599829     
 -0.936195444425427        1.13438472599304      -7.502178461923149E-002
 -0.136976175133802      -0.707525017133685      -6.153266655977765E-002
 -0.181257326332117      -0.665156262209556       0.244021225067574     
  0.173535751448457        2.02488938772911        1.94484678885354     
  0.198796288900809       -1.05194566918344        2.59054613653423     
   2.49913030439436       -1.99647890103684      -0.260258799458253     
  -1.01917089541605      -0.373942727810329       0.455384232591524     
   1.45352191458803       -1.11872065551791        1.42976565908362     
   2.12518872249491        1.76439654088268      -0.570131483780888     
  0.894311283457860        1.15405169696787      -0.338159398901042     
  0.594856894250600      -0.908412946118536       -1.94431201862089     
 -0.741207548996890      -0.558671436258266      -0.952494387244791     
 -8.223154253611038E-002  0.240089492104468       5.212792748777812E-002
 -2.442412493959340E-003  0.325866274599045      -0.845135231355663     
 -0.505541156020417       1.072737828252655E-002 -0.756983539080770     
  0.373572179243667        1.55637772603928      -0.936890781072021     
  -1.00559811789873       0.955647113796460      -1.978960144924669E-002
  -1.07860172483924      -0.707172263990780       -2.30723451110607     
  0.282337248653954       0.282629486453614        1.61575298449565     
 -0.741335832809846       0.254608849852627      -0.226626959657760     
 -0.254968056979155      -0.169516741839055      -0.114235230112488     
 -0.237537125702021      -0.156143071828109      -2.216920276077387E-002
  0.877767431819239        2.64930069660978       -1.14371630328892     
  -1.74820359647664       0.531694297035189       0.411401275721785     
  7.585556472515897E-002  1.584564035901279E-002  0.477273806664519     
  0.115144624178387       -1.14627489416202       0.508764434683043     
  -1.53173772777349       0.993760320515493       0.508932246444000     
 -0.529504300861777       -3.07811308483301        2.14423601864958     
  -1.01623285164193       0.135709206238566       -1.19351279899618     
  0.875717966943522      -0.725152241262527      -3.486577943285745E-002
  0.644325317534584      -0.190409770243757      -0.478679240924425     
 -0.439724322416492       -1.00148694189321       0.161843327623491     
  0.474500605848404      -0.184720244780217      -0.415719072497135     
 -0.467277693074436       0.247821571201519       0.365921281949293     
 -0.147856669090876       -1.07965699159016       0.868270799690861     
  0.430044620339300        1.18103966964810      -7.615109437771689E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.05991579873053       -22.2105390869110       -22.5945398359352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.9633177411481       -12.5679929039751        1.19952082092767     
**************************************************
     Configuration num.   1315
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.929062751625584E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17387608996151       5.363184424244763E-002  0.144291945029229     
  5.269587671180946E-002   7.97336115915438      -0.225416439660701     
 -3.787319773493147E-002 -4.329625523130857E-002   8.05746625002535     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.74850252571157        6.90692714089133        4.51394999602222     
   2.40370992324138        6.36024275549883        4.73529658297830     
   6.47651764704768        2.80458010894200        4.74716004934971     
   6.63232510226631        7.00679748519635       0.742524299434572     
   2.61343543218180        2.42885268692219        4.54461298162249     
   2.47803327575506        6.60783298251416       0.460715482616730     
   6.59526257146658        2.81104157452523       0.793807507860141     
   2.45285218200973        2.54469026920600       0.653972801976924     
  0.451909502620342       0.754900400492161        6.66442386910714     
   4.76295671807643       0.725322495185658        6.65099501358151     
  0.289691322448443        4.60169879633208        6.48954229597448     
   4.53021198788598        4.74097334160742        6.75028364541176     
  0.510222722019172       0.702725077091890        2.81205682512829     
   4.61706424754815       0.695619583088838        2.70171991387658     
  0.438479496769244        4.74688990498033        2.63710849254162     
   4.71615901531093        4.65014657423574        2.70142392129010     
  0.334269511391927        1.00093570060935        4.63313009072761     
  0.563855376742639        6.73826462366646        6.34358851535070     
   6.59091709034535       0.642479200734501        7.03020311726674     
   4.95501387589843       0.923897746139140        4.61916014716645     
   4.21829067260059        6.75470597765497        6.04475364827773     
   2.49091788521324       0.910776917638823        6.35827183905108     
  0.787417509645499        4.32029246464221        4.58138241370725     
  0.189291957782531        2.71724829168245        6.75308963610190     
   6.56641631491266        5.11627702465262        6.14122211301637     
   3.88898649654965        4.42851740283424        4.65134634207153     
   5.41213489122599        2.64843374239505        6.87857162902309     
   2.45089980095574        4.58128173492176        7.08950412405083     
  0.647756518446787       0.541197119014694       0.649003688904898     
   8.15161835597328        6.78338614972449        2.66149905993347     
   6.66861824493960       0.986994702739856        2.58657508018317     
   4.23690815914775       0.453938051433041       0.568614095253827     
   4.69546234001469        6.61793400787367        2.82184178172368     
   2.52308970984730       0.756359152733832        2.81905618580516     
   7.94038561795790        5.09356600558698       0.493898801093146     
  0.699905527949462        2.92848101120513        2.10810606204053     
   6.78968598207846        4.62842654425449        3.17474780566284     
   4.97088829280513        5.11789027376193       0.860347508057020     
   4.50021648975017        2.75375381393512        2.43013684062852     
   2.30296414462036        5.11958253467189        2.33444644752857     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.806192325166     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.42371311594061      -0.714352199912314       0.793040797540931     
   1.01093686987987      -2.433678177691672E-002  -1.04392675670813     
   1.32459421942431       0.441737138976872       0.257993125841552     
  0.141455701666388       -1.12243543478878      -0.904963052343672     
 -0.822525712007738       0.844630303824872       0.143536928204854     
  4.125592547504100E-002  3.116010015255477E-002  0.550300435599863     
   1.14452570923519       0.786726352620091       0.169295730157612     
 -0.203115526896740       4.386767344700974E-002  8.909638747587514E-002
 -5.358519990701655E-002 -0.187228143506148       0.202152435995464     
  -2.31108781272459      -0.404925375344007       0.171196892727314     
 -0.450224735914317        1.57434299831075       0.994862879582258     
  0.723983967708154       0.160433560077943      -0.490285447194845     
  4.785464366567009E-002  0.669394095421232       -2.89256266632825     
 -0.685182110097867      -0.352226795120565      -0.312230104320297     
  0.603671906663469       0.473869247336851       -1.25845336247611     
  -1.62310339262818        2.12282206613976       0.224101841364260     
 -0.646555342474940      -0.147062911065861       0.619907487053442     
  0.626099585508303      -0.266513292460064      -0.661119481427866     
   1.95528292523926       -1.74635928368153       0.350943784262767     
 -0.274908445345372       0.645502114905671       7.753058786013037E-002
  0.996818932633899       0.403243872714184        1.25898539615838     
 -0.158563380477794       0.713082414261681       0.481919583696796     
  0.482111631180758       0.327490091807796        1.53969417783204     
  1.588294400528812E-002 -0.606224597878162       0.648687138131420     
  0.504315664280158      -0.588191641223696      -0.244695033055818     
   1.06955679878521      -0.703942535422613      -0.492050263947005     
  -2.67497383170062       0.855604111870894      -0.407856728694134     
 -0.520228836228981      -0.194030198993965       0.363403926111892     
  0.658643233791501       0.211240454331507       0.228538295386482     
  0.923091810182299      -0.431346992018383       0.702568213808484     
 -0.550273543043903       0.177461431495407      -0.264959312579846     
  0.181342980608812       0.228102520332128        1.37584090409922     
  0.796977310394554       0.258103618962759       0.724207880578583     
  9.347505549321096E-002 -0.261042832035936       0.180804622150200     
  0.843443085636710      -0.847420565882890      -0.834992736236156     
  3.724786666770132E-003  -1.15037053068231       3.318707658747098E-002
  -1.41930727724100      -0.792850457443351       9.718850642163430E-002
 -5.738365583044039E-002 -0.995724930452416       -1.59505705998857     
 -0.211419608855977       0.360998086143823      -0.399646663171487     
 -0.124181180230415       0.215512644216800      -0.468702617456674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.5155337630582       -39.0485693053221       -38.7583440727886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3427245376585        16.1690400471423       -6.03269438032471     
**************************************************
     Configuration num.   1316
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.929062751625584E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17953734970162       4.735448907867623E-002  0.137327837393546     
  5.265625318085132E-002   7.96888229736276      -0.223141580595230     
 -3.788124815928672E-002 -4.330545839472767E-002   8.05917896578318     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.76201199426335        6.89064258931820        4.51393488061948     
   2.41525538094433        6.36861762796571        4.71938293487436     
   6.48718912724627        2.79817255851531        4.74986936865233     
   6.64290850332430        7.00200450492539       0.766594690477422     
   2.62193240241555        2.43378675766460        4.53506434881612     
   2.47648129496223        6.63150967523615       0.465345850636654     
   6.59633451249698        2.80479270055939       0.775388978826869     
   2.44546405206261        2.52632240951442       0.650456730323381     
  0.436943707387040       0.734278132416182        6.63687958869703     
   4.73174965856242       0.700769327466068        6.68089438826142     
  0.286617113842947        4.63652205700857        6.50302593929406     
   4.55864708174478        4.72782661080762        6.74210253546084     
  0.507769548534745       0.703206574361576        2.77827912364883     
   4.61837016266569       0.703892350383953        2.71122029930119     
  0.453554715175754        4.71393702229212        2.64411021189649     
   4.69075881872902        4.63918184678543        2.72799159055717     
  0.325624888641602       0.989380202000594        4.60718422951918     
  0.610526048433000        6.72353784486533        6.33983892762725     
   6.58055712044093       0.681184898037231        7.02364280422411     
   4.94020105790261       0.948901332252143        4.67295031652970     
   4.26427053402313        6.71917118282742        6.05568493093802     
   2.50468572573603       0.878783664631736        6.37629988306873     
  0.759526315054789        4.25504655695803        4.67041510386569     
  0.145335098780887        2.69472081836100        6.77459818502046     
   6.58181534228058        5.03815485136019        6.16231288882850     
   3.87680166946266        4.41977703945217        4.58929162922833     
   5.42758124304777        2.67906013743888        6.94648584590596     
   2.45737398324225        4.60025418662620        7.09864763011045     
  0.695001024574622       0.493007806636870       0.705319869311806     
   8.17089298331046        6.79270771533740        2.66611548091286     
   6.62613627212205       0.998817344140916        2.58194030410690     
   4.24203162440223       0.386737162418058       0.623613374846265     
   4.69495036230500        6.59860756157280        2.81114708228351     
   2.55977845756403       0.811934040301902        2.79006838629259     
   7.91807694781337        5.06656003836192       0.508708799769884     
  0.724446616570088        2.93499423514220        2.04916168351853     
   6.80135331655317        4.66437324731433        3.18842262692547     
   5.01175804739782        5.06675049800233       0.864465540009276     
   4.50271767972676        2.76790965444746        2.47782091280812     
   2.27518995024911        5.08895676511889        2.27908458307427     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.024586010055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.56065199873199      -0.813027918906286       0.686600373157772     
   1.11933120963516      -0.221204890948060      -0.777889491932067     
   1.30287719060432       0.526460117519924       0.522260653733143     
 -8.319726590748400E-002  -1.54349354724336      -0.891385964404806     
 -0.796896304844890       0.769397852915541       0.342127317163851     
  0.117837093578403      -0.315901516935400       0.447138084708010     
   1.22971367035786        1.25693440936372       0.485254647593200     
 -1.953860159823759E-002  0.291015172772863      -5.253501243055568E-002
  0.107375500138856       0.260445278934110       0.624278682386552     
  -1.79431090642100      -0.324560749328017       0.186861391115524     
 -0.393847614812790       0.438366563287515        1.50334639261952     
  0.599299275533474       0.209446561996487      -0.248564168159486     
  8.441312686779338E-002  0.602941962838586       -2.60451663043118     
 -0.708689371790045      -0.120434525384912      -0.365262066767037     
  0.223666465461081        1.00942393730765       -1.00668591146157     
  -1.13799001361659        2.24384308156409      -0.476471261699612     
 -0.511717762550292      -0.204561880070425       5.001345512870209E-003
  0.253991935587435      -0.285030125342737      -0.702165234502007     
  0.884412631816308       -2.09427653454892       0.281694351424747     
 -0.147012797096867       0.468161479030638        1.11654463719893     
  0.718967069662668      -3.168902706011978E-002   1.09688281735632     
  0.496789364827431       0.743871950664903       0.331457627260055     
  0.733828352806581       0.598392087603372       0.567723547064301     
  0.332532053882822      -0.303175234999498       0.592298716044458     
  0.341152716805066      -4.832983752554793E-002 -0.556785824007248     
  0.944712046255953      -0.434719755851287       7.360188039371343E-002
  -3.18032807233767        1.02190569953221       -1.09910491626113     
 -0.357905755224593      -0.254534730111891       0.159120026202687     
  0.310845655640411       0.237432243229565       0.279582730532285     
  0.971338658550660      -0.134235194232909       0.898942350903127     
 -0.720225591690487      -0.112897971262221      -0.154653630164162     
  0.420336843322234       0.478409466865204      -0.213578515147662     
  0.671628023065297       0.492561308592254       0.925253780078590     
  0.351065578129088      -0.498336150663451       0.266963185459623     
  0.903312401460346      -0.493105355354304       -1.07482263353377     
 -0.275811075266278       -1.83828488810695       0.414631667885764     
  -1.31856164045181      -0.933108913163194       0.297343142625059     
 -0.143013371793173      -0.857705244025760       -1.34565702402800     
 -0.243297807214508      -7.745211290291582E-002 -0.442729317489131     
  0.246465310130974       0.311435357946385      -8.721801316116753E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.1304626330299       -38.1369774401326       -29.3083352395128     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.4115619309666        21.4191188048798       -1.63846989016132     
**************************************************
     Configuration num.   1317
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.929062751625584E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18345581148265       3.952989213784280E-002  0.127714591714852     
  5.260909955025728E-002   7.96408028785344      -0.219701369902568     
 -3.788975656281231E-002 -4.331518511527677E-002   8.06098911592526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.77179444240696        6.87175281612953        4.51342500755372     
   2.42786821524813        6.37633837457796        4.70326047277651     
   6.50028172739403        2.79060927791769        4.75210409058097     
   6.65235967982179        6.99243404477307       0.786695791143579     
   2.62943662605173        2.43688091538445        4.52545005420548     
   2.47365786477644        6.65544756528966       0.471695253044991     
   6.59746829342277        2.80033672692147       0.755894114120331     
   2.43641416208598        2.50650769111866       0.647127637635793     
  0.425351284489203       0.714721388284142        6.61233287288749     
   4.69174807841574       0.671869908535758        6.71094241646147     
  0.282079218350663        4.67214970026552        6.52517194916361     
   4.59003982112419        4.71519074967880        6.73343770699389     
  0.505443094008542       0.707937523395176        2.73598966843013     
   4.61315213381722       0.709175113929430        2.71927083028628     
  0.469242603211335        4.68472379065412        2.64888749964276     
   4.65745926997552        4.63622208791376        2.75173771167853     
  0.307702146868242       0.971397382588368        4.58045193322797     
  0.658944233358484        6.70638107896908        6.32347229497168     
   6.58923521759654       0.684561652726929        7.02076621641602     
   4.92405161880264       0.981525862245789        4.73242916948800     
   4.31736148261007        6.68244467478762        6.08080776900053     
   2.52393728580928       0.858624587702172        6.39531410826556     
  0.743075118764981        4.19502736353335        4.76162406805735     
  0.104904731319509        2.66678162060699        6.81008277120411     
   6.58533372267862        4.95916994564467        6.17279767003832     
   3.87630047060767        4.40299449713009        4.52690256814865     
   5.38999406541774        2.71677862613177        7.00118558351800     
   2.46478293697441        4.61344988405599        7.10663770148514     
  0.747324992095325       0.449986649546482       0.765225647735405     
   8.20153111888149        6.78416785269629        2.68472324526232     
   6.57973943601874        1.00880135651035        2.57309303569937     
   4.25291024945724       0.328082338741822       0.672016802100800     
   4.69991283772256        6.58705132734371        2.81816928787019     
   2.59110187512880       0.859799831026205        2.76480982554604     
   7.90660949266905        5.03238044322658       0.508312722540866     
  0.739213259420206        2.92486434623949        1.99900590740696     
   6.79021901645166        4.68664358887966        3.20209463191128     
   5.05166168747583        5.00516244935330       0.850997119238569     
   4.49718857361237        2.77285083683699        2.52085671422081     
   2.25108698838732        5.06257231479697        2.22140031835341     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.294617434389     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.65773596626824      -0.794270835491054       0.736435477960194     
   1.32914506335974      -0.313765152416136      -0.363023866046268     
   1.21540414393882       0.542092389938379       0.786657157065505     
 -0.284021685925829       -1.81033258982132      -0.899116689699017     
 -0.758735323628865       0.653612233321410       0.570700877186593     
  0.312919509687384      -0.770737030264604       0.214436736626958     
   1.18097093487806        1.48216017003285       0.658496239935294     
  0.336628685429523       0.556457752991964      -0.364715114457834     
  9.776262665169203E-002  0.640398183485074       0.836633182128797     
  -1.19541097584088      -0.102739272870525       0.145787628732561     
 -0.228455671905643      -0.534416098841859        1.95219867442241     
  0.547705984544950       0.266534924934600      -1.750546112143739E-002
  0.129703157895971       0.506440267150663       -1.86043377837733     
 -0.659855383492083       7.080558921561997E-002 -0.185153335060071     
 -0.424038229552289        1.16056089866123      -0.837141015332998     
 -0.515956327797466        2.03798909041002       -1.40000264325045     
 -0.359137611972234      -0.130017211429151      -0.178041298560177     
  1.676493883363859E-002 -9.846354189681346E-002 -0.675079766622511     
  0.320755293400826       -2.01260270192947       0.284847163934311     
 -0.233224481615675       0.191432090295645        1.07370023026366     
  0.192083595874792      -0.739021427359123       0.764705120772390     
  0.509944936572675       0.671782123693848       0.296521497063711     
  0.896419878574157       0.753569657776071      -0.704069136844621     
  0.629050975893981      -0.316054946818796       0.512485250677272     
 -9.569112264565220E-002  0.417818680341146      -0.792036032137084     
  0.611060133179792      -0.127779287140479       0.755915950880329     
  -3.28417460968192        1.10279562345278       -1.57467755534163     
  1.728722480409680E-002 -0.296518519751659       2.020393733531847E-002
 -7.554201514531311E-002  0.330811516716189      -0.135579886528866     
  0.929836367883301      -8.843653697890422E-002  0.865023291162728     
 -0.361530236562976      -0.383828945447712      -6.821545048109645E-002
  0.548623734691466       0.643995498921239      -0.960382572645748     
  0.501385705017658       0.840312290998404       0.924316566143665     
  0.182983940043863      -0.715111528987017       0.417944908661136     
  0.939585811603198      -6.266718684132545E-002 -0.997714851935027     
 -0.619215516739576       -1.84653498538719       0.892345657720400     
 -0.775171240964345      -0.996883300307119       0.329084700550202     
 -0.265968531109061      -0.544543082118816      -0.827069583411508     
 -0.253844982205770      -0.480159083980288      -0.470706127125549     
  0.572451455094834       0.308394780191256       0.264969765216048     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.8557246940338       -33.7982018730949       -26.2613797084149     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.85132705930674        26.6847140991232       0.387427905780866     
**************************************************
     Configuration num.   1318
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.981362356366935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81978512870792      -0.142288716744380       0.335125334746497     
  5.168505915401864E-002   7.95137581749718      -3.928389546580510E-002
 -3.946197856025705E-002 -4.511253334489696E-002   8.39547699765395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.42354817553875        6.79927680829797        5.66256287378991     
   2.50600873069257        6.74874913813068        4.96760528975803     
   6.33802179581378        2.72788789904603        5.13580751911713     
   6.38324677746854        6.92175110541245        1.57660538379936     
   2.18399505875781        2.93164583112431        5.30272488400781     
   2.67234362458911        6.65398308465640       0.795923781841824     
   6.01371655104536        2.75482155428306        1.18462053520476     
   2.25996263662276        2.56386916487965        1.07691390406617     
  0.361640872163996       0.688827506531808        7.33888587453067     
   4.33573127357945       0.724181941311739        7.33949343786260     
  0.279499507770260        4.64484885998976        7.51918461771203     
   4.45194072919446        4.51544688300668        7.49557142002349     
  0.514646998046713       0.767673153920415        3.12763864229668     
   4.28748348743292       0.837028604903877        3.14540048697006     
  0.306203703439727        4.85221307967184        2.94508028321642     
   4.34245309292980        4.88625878034325        3.06683042513935     
  0.203472279124432        1.00348190086535        4.98999663189133     
  0.809930597396141        6.78117788501159        7.33589187045570     
   6.25289327395820       0.165284351598544        7.66204220998574     
   4.86988099512819        1.02849330071130        5.12588292315308     
   3.93292352378622        6.91399831133353        6.78081786177293     
   2.28305633276837        1.39242933303149        7.01548884565869     
  0.629974682740947        4.93647740381004        5.21112835910655     
   7.62646456372924        2.48749636891645        7.68398923366929     
   6.28430645979927        4.87871210906914        7.11562248546740     
   3.97725090407903        4.89990372690301        5.51969461423475     
   4.34468857427901        2.61021525325233        7.99421302160027     
   2.13743374618556        4.30109716742018        7.82259890496946     
  0.925438106139368       0.670510404951760        1.13899113073950     
  0.116441539006665        6.90604369016315        3.13161163183181     
   6.13653914636121        1.14063059767917        2.83994519941464     
   4.01697817161452       0.507705996610851        1.12387140405769     
   4.82106969690120        6.72724594840798        3.52384094054765     
   2.37765191523718       0.839581018956991        3.78562617788416     
   7.83851142794896        4.68864765744492        1.36336464291020     
  0.656483719385186        2.81292663317931        3.33385198173018     
   6.14087461290919        4.36200621113359        3.49688249551600     
   4.62930812467961        5.10912424077051        1.06492296648677     
   3.97660460051711        2.98612674926423        2.88267932509820     
   2.42109002237771        5.40422939388026        2.73436763215410     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.183583953120     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.552481087134963      -0.756433472045898       -1.09264779483383     
 -0.631653863374030      -0.371376851191305       0.887296726342581     
  0.512184913787392      -9.613971378794121E-002  0.690772090711953     
  0.314282426671460      -0.515596381105707      -0.557125932758805     
  0.214102362264680      -9.630487231039835E-002 -0.411299418365855     
  -1.73516365866199      -0.202693910854681       -1.05822702201265     
  0.836013715194030       0.669895364153096       0.417468360575744     
  0.566394616730116       0.689033357515843      -0.290710944428183     
  0.726787087299307        1.43822613820159      -0.429179691170877     
  -1.50034609372141       0.717523914286433      -0.360250988614811     
  0.613365002075715       0.766605855932187       -2.05978251423067     
  -1.48906224496368        1.94836245528070       -1.19511420976512     
 -0.163896392545424        1.81759408772470       0.164019520064191     
 -0.740398022644690       0.568474731159926        1.75852263341327     
   1.14010559200641       1.798980825980242E-002   1.08074554483395     
 -0.637117663628721      -0.479773469365402        1.19360405713890     
  -1.14453559933905      -0.910052743526584       0.953217703830939     
 -1.784559336964240E-002 -1.884333050683286E-002 -0.177000110250469     
  1.659402903511840E-002 -7.347186974528593E-002   1.02396621156124     
 -0.551984397049450       0.167892042480985       0.797481362592843     
  0.734382492599198       0.700700564845981        1.64789846601694     
 -0.199341253450052       -1.19502680658962       0.629675057167820     
  0.227005036625050      -0.368481206636807       -1.01350508831153     
  0.268976906787645       8.061833304914198E-002  0.222220130471793     
  0.473487244844984      -0.324901401829323       0.597285798243846     
 -3.569756215565355E-002  -2.35430418425903      -0.539632547815414     
  0.650337151984766      -0.443432192765422      -0.483029687176602     
  0.309856909924514       0.231156861323670       2.558318803605172E-003
 -0.717717804251863      -0.112218834106989       0.533008164171966     
 -0.654343517584149      -0.378659490622374       4.176355662418113E-002
   1.00879544837463      -0.479049595732454      -0.532748267632647     
  0.243959408563581      -6.604582899453816E-002  0.508010510162862     
 -0.325957816522082      -0.292142254278297      -0.639980969987688     
   1.97196328434413      -0.562511098991216       -1.08252586781336     
 -0.583897735294399       5.149387519085436E-002  0.831959477539445     
 -3.445557116653489E-002  0.370047018462235       -1.17378690853990     
  0.396280709241833       0.207225673924831      -0.407304495849370     
  0.614864184514839       8.767140977198698E-002 -0.755901299948313     
 -0.406387937203066       3.082341005148347E-002 -0.418397108831736     
  0.278789800132685      -0.467339966700961       0.673083168460090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.90873069722969        4.30352876433332       -51.4470627755142     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.2665079276761       -9.65050893514443       -21.2897884540328     
**************************************************
     Configuration num.   1319
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.981362356366935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81572176131689      -0.127800650521231       0.338280946059691     
  5.168949532299485E-002   7.94333175326976      -5.140206322714672E-002
 -3.944687902650627E-002 -4.509527171118402E-002   8.39226459440078     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41590998337523        6.80204489119183        5.65794590499724     
   2.51464318653772        6.73511376397711        4.94924920993290     
   6.32490835910371        2.72491157315398        5.12667597219701     
   6.37199824636428        6.91961346663928        1.57374896057609     
   2.18247258287844        2.92755110131751        5.32439900403793     
   2.68113207408520        6.64872940116035       0.778308576479055     
   6.01255961042957        2.74669527136721        1.19174128464243     
   2.26661318169434        2.55290299266805        1.05165712768266     
  0.324385900925635       0.716831064249495        7.32241912460000     
   4.30925965374024       0.724998123732098        7.32816370552925     
  0.251012904371654        4.65260653806409        7.51517130573814     
   4.46583912096588        4.48155637578190        7.47560917053877     
  0.479452987072740       0.745883156286305        3.11281792205924     
   4.33016665148273       0.861541885219313        3.14756961604930     
  0.326149541017205        4.82512746441067        2.94384633223900     
   4.32148213225309        4.89232232446810        3.03414544118055     
  0.159010239504239       0.970862510680562        5.00123894188994     
  0.812124300267610        6.81687359630578        7.31508172513015     
   6.24653054480347       0.188119330350040        7.65527066908782     
   4.88337592332877        1.07029084229876        5.15660851981313     
   3.94555748505650        6.90088166733994        6.79329289294910     
   2.28331216905948        1.40903494556987        7.00052364648539     
  0.696287911631582        4.97094287919332        5.24855219745149     
   7.62299372249194        2.49898550908177        7.66714248400366     
   6.34208279051320        4.94986712706672        7.10740042430926     
   3.95174185436407        4.95003452491987        5.59929091643566     
   4.30343135458622        2.61694716039081        8.01245439559864     
   2.16933862941977        4.28976039764500        7.82197938311214     
  0.898844129639552       0.628252891673500        1.15971786569520     
  0.117057568131261        6.90813004771866        3.13125198184573     
   6.11936504335282        1.10856465851635        2.82356417186957     
   4.03446478302820       0.568309174368185        1.13016942876417     
   4.84985585643483        6.75616405280875        3.55528917390852     
   2.46581418952867       0.872569447637747        3.80386137571970     
   7.84005292505615        4.75711855191409        1.38574466141121     
  0.668843822408706        2.87844773397758        3.27002536283865     
   6.19758074150305        4.41512043174514        3.46645660641992     
   4.69221206536790        5.15599461624882        1.05611703778700     
   3.98739540729691        3.05552318803754        2.86430664892026     
   2.42724736971295        5.43252173087288        2.75152051806988     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.851293673804     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.450384790243483      -0.694514149568321       -1.23561885554874     
 -0.735885569628216       3.519008765658786E-002  0.906405894340177     
  0.717112803898366       0.320787398208485       0.578514160189402     
  0.510527902285172      -0.778265501290245      -0.734437399825966     
  0.233291491231502       0.100900297030707      -0.514080739714291     
  -1.72389949746388      -0.120357293362853       -1.08826560657236     
  0.716766056207198       0.798435480099444       0.269221821280395     
  0.438491045913943       0.533868521682489      -0.189560978696360     
   1.11652899282967       0.950767149877681      -0.399326792386683     
  -1.16686441060731       0.828116270520414      -0.188360720199142     
   1.54899832829014       0.846793398562259       -1.87444455711749     
  -1.13248848851680        2.51280103715239      -0.890302828712585     
  0.788457227136585        2.16253194665475       0.376711592502645     
  -1.85217719978955       0.277273768497778        2.05139442569544     
   1.39964762480195       0.561375728679635        1.33992514816619     
  0.389287175357614       0.322900093133264        1.44642584281669     
 -0.734460956531539      -0.400036037140836       0.337665318856559     
  5.351141651682816E-002 -0.128875635447904      -0.110418002516336     
 -0.260686471607842       3.110343858394361E-002   1.12036839025246     
 -0.609107384879556       0.161423165787257       0.598409886058736     
  0.600119975066277        1.04884926897962        1.65572819650652     
 -0.328925489419167       -1.35964093908643       0.793519303900980     
  9.232027310236647E-002 -0.637389716414317       -1.15240804729037     
  7.254061098111776E-002  0.407161753011957       0.307664301976991     
 -0.441327848332488      -0.796294924702521       0.725026827676542     
  0.255637077096412       -2.88568300684262       -1.01024147977799     
   1.02404954294814      -0.466162024925545      -0.431018972003371     
 -0.260049695438626       0.363692872786786       0.128548373834226     
 -0.533156332023656       0.190630722690330       0.375498004843021     
 -0.673216941890408       -1.82537845622706       9.057240979227922E-002
   1.65685125412314       0.145967984718487      -0.472704462759657     
 -5.738056929575677E-003 -0.357548557929821       0.548615295902130     
 -0.607209115850783      -0.506916497021167      -0.771675896729052     
  0.965554843219586      -0.428583072685030       -1.09773509148140     
 -0.393419981745202      -0.183285913790571       0.234006952346802     
 -0.164650125264021       0.437696131555560      -0.888103157951910     
 -0.873734714001976      -0.167422796375950      -5.803531535441676E-002
  0.223354827648638      -0.134192740502728      -0.764445414460640     
 -0.334338918212810      -0.750839112151721      -0.414738503904376     
  0.469275369625743      -0.416293467997504       0.401021444935134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.66189667826313        8.47109928715066       -46.2201001600833     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8419737433437       -5.65953499220658       -21.9881838019507     
**************************************************
     Configuration num.   1320
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.981362356366935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81048831783198      -0.114069003216168       0.340434067657373     
  5.172235068005972E-002   7.93806112433062      -6.576119462441582E-002
 -3.942942873230122E-002 -4.507532271198241E-002   8.38855207037259     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40629389788868        6.80353976594947        5.65085886740677     
   2.52128397912676        6.72166426759196        4.93026727984081     
   6.31143155403869        2.72405203604684        5.11754287261271     
   6.36143979571442        6.91936097546750        1.56465110680595     
   2.18237959869972        2.92492835751716        5.34450527293965     
   2.68614992185773        6.64448162070749       0.756782481234006     
   6.01178145025736        2.73957686412151        1.19976994092353     
   2.27265588185295        2.54474296414131        1.02543642927219     
  0.289738867797736       0.749804024453398        7.30305791669093     
   4.27773417711760       0.729546253403626        7.31475928085288     
  0.229671004137973        4.66461744759987        7.49954677349926     
   4.47226117353874        4.45951809954961        7.44919028855128     
  0.448416202124234       0.734288359304697        3.09923607811551     
   4.36437623013272       0.883163955105604        3.15725570126666     
  0.352604696363116        4.79881397828859        2.94711982033931     
   4.30211056281059        4.90146715108561        3.00679772646724     
  0.101838503378760       0.936023392100956        5.01780520036957     
  0.814667384953222        6.85314775943343        7.29243557773530     
   6.23385956442366       0.211577663835736        7.66512222137230     
   4.88393586674765        1.11617556846541        5.18841065317793     
   3.96431766800730        6.90414583639825        6.82989078087482     
   2.28043955837180        1.40493576804013        6.99402305902939     
  0.764970676302181        4.99516599409493        5.27312480468170     
   7.61279749117052        2.51839968405163        7.65041501603876     
   6.39363763430648        5.01370318339774        7.10339708777855     
   3.92922223739793        4.96044636981964        5.66032834235957     
   4.27733582314939        2.62038391679183        8.01957871020936     
   2.19802788201894        4.28453162798439        7.82568799723528     
  0.865274542093483       0.589378144798124        1.18892776614460     
  0.111179151204754        6.89210713135653        3.12950976509891     
   6.12424441203502        1.08047120378473        2.80262293572898     
   4.05632126187274       0.624429698984733        1.14246512340739     
   4.86223066205910        6.78728759342608        3.56558261330917     
   2.57175161694529       0.904982747089106        3.80293142519022     
   7.83552792597245        4.82601006350229        1.40026074799455     
  0.675111406614888        2.94291810681915        3.18929131527765     
   6.25183847776685        4.45798176982187        3.43459949399513     
   4.75873710396683        5.20569633196728        1.03138654034419     
   3.99308596537068        3.11077735543514        2.84552585393546     
   2.43405292705384        5.45418782291135        2.77718629683924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.376424005459     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.276640271134651      -0.536301705032965       -1.27741325581159     
 -0.803245961981857       0.332100305895563        1.17320653544509     
  0.974153819894336       0.651303828836852       0.595762830390517     
  0.830790324464917       -1.04882604359959       -1.00869522162468     
  0.203881088314149       0.358065925359150      -0.557751557609057     
  -1.72047556261278      -9.754322112399631E-003  -1.19663091510830     
  0.720839974802666       0.956354737103338       2.585938129169842E-002
  0.287487080408622       0.413676513788599      -7.339032060273379E-002
   1.39448454977949       0.312619140795174      -0.347579344029494     
 -0.684248872837552        1.06923770710275       0.145876345686295     
   2.37872911158588       0.970229323934924       -1.32886486148790     
 -0.845951606038960        2.81074733439191      -0.432455630404077     
   1.10894304702800        1.98781357833376       0.629783082670421     
  -2.31509444787230       8.030494967727944E-003   1.96793316711376     
   1.22949412030860        1.30121924926647        1.41177097542720     
   1.14275351633675        1.04550310774330        1.43448790412443     
 -0.215144136680978       4.970927892969089E-002 -0.205719020761881     
  0.126869290887158      -5.310534180125111E-002 -7.092144192760447E-002
 -0.485441064370304       0.113869647322300        1.06367403169842     
 -0.667010224791401       6.075328704646804E-002  0.430056581176944     
  0.283024236248018       0.932547084238826        1.29008284389812     
 -0.419785717941447       -1.33078371497431       0.832914036162756     
  9.835874693964675E-003 -0.941447157703983      -0.699512139882440     
 -3.474465996925363E-002  0.624023288251867       0.318384929867003     
  -1.46177755114580       -1.11485866876315       0.585745335135638     
  0.465348921103789       -3.04941583359394       -1.39904553648879     
   1.25734971829922      -0.401242681858304      -0.507829123648535     
 -0.442300486520638       0.434036618652194       0.221760310654122     
 -0.249265472904781       0.457157454321557       0.167148536992063     
 -0.455958778030842       -2.03199111962349       0.266957505358564     
   2.18164686134094       0.662743863818017      -0.177757726545504     
 -0.276953372107253      -0.579589625796378       0.556511146662786     
 -0.850494450236372      -0.758807068774494      -0.707400504415497     
 -0.470335940281748      -0.393964995865927      -0.870572001928579     
 -0.244418306640887      -0.336713583801870       -1.28380465940224     
 -7.042537328796916E-002 -0.190343882216598      -0.419541315062177     
  -1.19040164797179      -0.488192526733602       0.340618102723580     
 -0.323571260551588      -0.386275517879004      -0.692964330932610     
 -0.248127231256947       -1.34595250149789      -0.391304800787792     
  0.152750623390804      -0.542449755581151       0.190750246497265     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5395061462445        18.1819898189066       -30.2903515740352     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.0757353675425       -4.14620121822801       -20.1349130839216     
**************************************************
     Configuration num.   1321
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.981362356366935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80644276457928      -0.104188185140213       0.341122966331981     
  5.177286819907756E-002   7.93279149876130      -8.390456251341036E-002
 -3.940312686738962E-002 -4.504525468702568E-002   8.38295638790551     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39711116431445        6.80091776823107        5.63515176828264     
   2.52717428831103        6.70800999802527        4.90755025128133     
   6.30005013423831        2.72233120405688        5.10531138985367     
   6.35216395118669        6.91531295529785        1.54942484398679     
   2.18354751665879        2.92210114004624        5.36105022410366     
   2.68958225838119        6.64069223066147       0.731164103649478     
   6.01292001645243        2.72892133431535        1.20660058596993     
   2.27851087380348        2.53507902912257       0.997300022656591     
  0.260198953090674       0.781555868034317        7.27872142381770     
   4.24366249907812       0.737235877671936        7.30082367749652     
  0.218665798355509        4.68209407833350        7.47298914612443     
   4.47837139351259        4.44625166879324        7.41477319629264     
  0.420937020668121       0.732816975402075        3.08966815426635     
   4.38872063386166       0.901838553399354        3.17258204456358     
  0.385336999155563        4.77675153852306        2.95079990565781     
   4.28938711896244        4.91495826457298        2.98048590695621     
  3.857883220106745E-002  0.899934573590570        5.02794598381211     
  0.820902463920693        6.88965541350842        7.26561163342010     
   6.21745907668521       0.234213047355183        7.69088077297059     
   4.87584285800597        1.16046747347416        5.21926082802702     
   3.98365542710857        6.92053155017067        6.88016161898636     
   2.26767082332094        1.37726519279073        6.99830076525048     
  0.833728005478335        5.00580474684407        5.28817909223169     
   7.60252371093513        2.54583901770062        7.63326254344884     
   6.42431698579483        5.06458141648195        7.10002850464836     
   3.91233316022802        4.93133438728239        5.70484107085523     
   4.27908887433673        2.62020339024959        8.01885031003715     
   2.22003399292774        4.28516048941490        7.83300594492961     
  0.825993231708092       0.560340479644059        1.22211543785515     
  9.853913048635278E-002   6.85558205624031        3.12481989955037     
   6.16238904649763        1.05809918929336        2.77758815222613     
   4.07678263943875       0.667864071282249        1.16530985139061     
   4.86697191873848        6.80752955679656        3.55430975717300     
   2.67325098701226       0.933408060441534        3.78785605407892     
   7.82659675495630        4.88699726323318        1.39511244273181     
  0.678421103723719        2.99188843422714        3.10328691365664     
   6.29679669867901        4.48220392812168        3.40651803269563     
   4.81828405346771        5.24722906323241       0.988804454412820     
   3.99634620964006        3.14221831280349        2.81724057605711     
   2.43986278623006        5.46474172628687        2.79818259406718     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.900443066210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204727184884679      -0.325174287981748       -1.31039707238975     
 -0.738455596212342       0.579363839651935        1.37009096967842     
   1.19569496419866       0.972044287290282       0.525846196285451     
   1.19031601878020       -1.08381067032662       -1.16620429955655     
  0.226309666341613       0.423571216932672      -0.614379263680280     
  -1.73247561383076       8.899338150318618E-002  -1.12741699636593     
  0.785107163478356        1.06920107305743      -6.590381291103004E-002
  0.154427388100099       0.284334040749270       0.196111995577971     
   1.47211849722029      -0.202614504496880      -0.222479788764325     
 -7.686538867831279E-002   1.46644670212037       0.566056498846241     
   2.95646143829899       0.951388099097730      -0.742953787522098     
 -0.602384248876684        2.89891762889943       0.398410515713901     
  0.991817247172725        1.32975494875600       0.772245377317299     
  -1.50663369324624      -0.108871367479699        1.47536682967748     
  0.782346240340582        2.52249343643754       0.834402721770567     
   1.71553409873439        1.27292035763767        1.25843600810049     
  0.272890017997528       0.457116867478684      -0.487729909819955     
  0.148094080950364      -0.130189100539918      -0.111386059676124     
 -0.544555345700155       0.183996199604174       0.849637758399423     
 -0.751327239793584      -0.136691403379854       0.316853610502839     
 -9.954757929189366E-002  0.267406045060076       0.652699904980583     
 -0.421114046826119       -1.02946727731075       0.703550713049450     
 -0.137264932676244       -1.16211004835877      -0.571862619042489     
 -2.341724113653143E-002  0.745746586332213       0.225254140899352     
  -2.10490140034627       -1.26089796327331       0.326027137427305     
  0.469166576478325       -2.80085727885371       -1.82840755139122     
   1.17192596257585      -0.256439503543368      -0.765246812152931     
 -0.499372723690398       0.476506189678897       0.172522440968649     
  0.152947290538078       0.614118365492891      -0.149814986307801     
 -0.111348914925876       -1.32338532226006       0.489382117435890     
   1.80091938010235        1.02557647663091       0.310814308756161     
 -0.517452048306585      -0.700672769957718       0.442835088573698     
  -1.02522661250562      -0.911012079039885      -0.456907300584996     
  -2.00359089069276      -0.444729504148749      -0.317238943028108     
  3.530208608372218E-002 -0.489204089089578       -1.68656005271024     
  0.237731336270509       -1.61903972605144       8.924092109264650E-002
  -1.62691709247364      -0.715286824897017       0.639706051986165     
 -0.947820062538857      -0.802232549827322      -0.603040811898877     
 -0.163490305570109       -1.57833387176836      -0.356154371416925     
  4.692926142239835E-002 -0.539625944912848      -2.480167244929390E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.3786105829235        33.7516567620902       -21.3976471547998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.0403926077120       -2.80833447688825       -20.0390583765318     
**************************************************
     Configuration num.   1322
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  4.981362356366935E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80357595103776      -9.487821276098929E-002  0.342501696044838     
  5.183018232611463E-002   7.92829950897076      -0.102425116207299     
 -3.937206646200620E-002 -4.500974674686203E-002   8.37634833305342     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38887807335846        6.79775722496013        5.61664352593010     
   2.53324452229942        6.69563700260504        4.88621409044037     
   6.29131954421015        2.72226882990075        5.09546847523821     
   6.34504925913969        6.90992556781192        1.53115342822868     
   2.18551375203663        2.92004328491457        5.37555917600271     
   2.68960603005813        6.63610199479445       0.704511512050637     
   6.01605495366399        2.71876201272356        1.21441888576492     
   2.28516409596120        2.52577309973113       0.969470263590233     
  0.238890559277786       0.813329226053469        7.25205163293868     
   4.21029603131737       0.752682226337002        7.29070559272901     
  0.222110217121260        4.70319862310221        7.44302188158512     
   4.47920877319103        4.44306329295339        7.37968500038947     
  0.396699343888764       0.740349850795218        3.08372934342979     
   4.40973494184242       0.916942727799985        3.19239601390088     
  0.420661783451205        4.76897325799702        2.95639428403796     
   4.28326126780687        4.93247619270376        2.96068655574270     
   7.78051549096948       0.777244499905780        5.37461499003848     
  0.834832453400246        6.93090535663960        7.23564178478305     
   6.19382122704772       0.261802020762133        7.72916984831326     
   4.85198697842380        1.20008769751599        5.24686819764736     
   3.99745236065180        6.94350698099389        6.93491919399837     
   2.24871401996102        1.33215834052804        7.01542133206861     
  0.894206828179943        4.99776836207783        5.29040024830645     
   7.59550909184017        2.58151149893060        7.62125978864751     
   6.42637209180258        5.10181059859803        7.09985936778310     
   3.90743412837032        4.86769876494867        5.72988556865582     
   4.30587179415324        2.62075422307160        8.00962318176073     
   2.23098453775476        4.29082067121790        7.84508217858747     
  0.787396342310734       0.542525867850260        1.25311844539454     
  7.897247785942603E-002   6.80070883525296        3.12319754006105     
   6.22250311704654        1.05060585656192        2.75550042802513     
   4.09090612448943       0.700183960483058        1.19699666729491     
   4.85758825960856        6.82326138450686        3.53590403363897     
   2.74162546489345       0.955594472153385        3.76968700507566     
   7.81821526392552        4.94168190618920        1.37167189173156     
  0.686713471339371        3.00418052912847        3.02325631471601     
   6.32510659384284        4.48888501321608        3.38702991232356     
   4.85907928598095        5.27382663576977       0.943152603749732     
   4.00204725058004        3.14604611592708        2.78125591587879     
   2.44430118943724        5.47023300224410        2.81509132407853     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.665964182379     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.190225287556177      -0.148987633200118       -1.22508379999750     
 -0.681828920587849       0.785040502701176        1.53393889243505     
   1.30765238839126        1.21918864978382       0.472609595241640     
   1.47266538026341      -0.994909268906298       -1.28687181910602     
  0.283772150075667       0.340885823454017      -0.639745089714618     
  -1.74721641589030       0.223604554464494       -1.01878445353198     
  0.907129731541622        1.20907172958504      -0.143162807317721     
  5.965079434917279E-002  0.159791276463748       0.563775995582307     
   1.31253923577815      -0.575093750749358      -3.451479938818645E-002
  0.507009529332117        1.82437215226723       0.910213712059773     
   3.00463681499113       0.932631169894347      -0.260662220846523     
 -0.229416100886441        2.81506215548249        1.59204480493513     
  0.866863269160633       0.592780009810798       0.844671694588442     
 -0.324884380168084      -9.984930735551797E-002  0.824426712652060     
  0.273620615142814        3.14313860213461       0.330278898767475     
   2.05315744274046       0.843510685719960       0.997212095701224     
  0.636761328132206       0.739538491103904      -0.602941549535709     
  8.138460792311947E-002 -0.329682029586821      -0.210586334077567     
 -0.368184478051608       0.231594223575077       0.545186923937686     
 -0.761225008261200      -0.301272218221676       0.221613488039473     
 -0.418157195711205      -0.707095999714365      -2.567233687651797E-002
 -0.328079916474469      -0.493362692844051       0.460497543041423     
 -0.274219277583618       -1.26913151393098      -0.388243892374679     
  7.549796997921041E-002  0.677705803141071       5.498088766649082E-002
  -2.15276164917509       -1.28065737841441       7.171126294392757E-002
  0.267338640100442       -2.25287318899854       -2.44432111565274     
  0.801953057022836      -7.798916515815832E-002  -1.07506833791784     
 -0.441110269274876       0.511063140389462       1.050514716955273E-002
  0.553717843109091       0.620913293996968      -0.463674256168711     
  0.220405504477490      -0.492713356237101       0.670973139981570     
  0.846059421409728        1.12458575910972       0.886569541143517     
 -0.662861154541538      -0.748165172339079       0.302088266981228     
  -1.06138636566296       -1.05415083261292      -0.169876999613098     
  -3.25902183490924      -0.527904988112278       0.237886486557333     
  0.274359826313997      -0.603977774432334       -1.78492389271022     
  0.436764772170205       -2.31928094238832       0.389760787449248     
  -1.87814649468651      -0.823190852840033       0.801624635987498     
  -1.47963550783612       -1.16862188925890      -0.529119574090560     
 -5.180579377580143E-002  -1.17545590951048      -0.257511295259629     
  3.959187041383421E-002 -0.521730791251987      -0.168277222688828     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.3928429920913        43.2455755363970       -13.8508629488890     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3956938452568       -1.69978084538076       -19.9786477896859     
**************************************************
     Configuration num.   1323
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.202796751686747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80137038793436      -8.517583943965994E-002  0.341348584780735     
  5.189839401164393E-002   7.92496386293921      -0.121676086027106     
 -3.933554954326204E-002 -4.496800097608419E-002   8.36857941314730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.38093106669336        6.79629164450365        5.59334736650743     
   2.53799647352921        6.68637834448428        4.86400591874828     
   6.28417995926690        2.72708979452920        5.08558741537287     
   6.34078467339954        6.90317134780626        1.50872594019118     
   2.18869154584605        2.92123782446002        5.38926917241480     
   2.68846348956679        6.63263612273238       0.674853640223359     
   6.02088508024235        2.71336701739710        1.21797480409196     
   2.29182745137671        2.51595453140716       0.939395036687181     
  0.225049245726313       0.846989561587397        7.22523835987327     
   4.17955192272149       0.776592327797026        7.28227721634989     
  0.240401722334646        4.72722432317906        7.40847240173823     
   4.47616683006252        4.44872152869710        7.34640199054355     
  0.376690272020286       0.752934090460533        3.08191689464529     
   4.43042109937932       0.927752514356665        3.21204809962803     
  0.454825284933823        4.77855885852748        2.96293981756130     
   4.28396764948749        4.95590677222650        2.93882680955522     
   7.72334380994998       0.768107333720735        5.36940461394276     
  0.847497013073396        6.97016707149582        7.20111751558942     
   6.16852237307045       0.294677112663887        7.77422891919379     
   4.81353604516524        1.23395845172629        5.26549547460439     
   4.00107929830186        6.96384596101771        6.98383901353135     
   2.22811246234190        1.28101210618385        7.04418161689210     
  0.950740159266554        4.97175859425550        5.27741649775668     
   7.59417719583415        2.62037894145832        7.60328367230010     
   6.39770184296532        5.12683941977710        7.09618123701434     
   3.91407578170952        4.77761615075860        5.72142836542004     
   4.35162583872413        2.62251592572430        7.98417300564146     
   2.22900305056328        4.30513427998044        7.85819116544273     
  0.757925439391293       0.537413739438295        1.27337825100585     
  5.848225074620665E-002   6.73768357055396        3.13189225874009     
   6.29402439633006        1.06226826214585        2.74153565876812     
   4.09778563929906       0.721435383142535        1.23623940556788     
   4.83374564919305        6.83476035618690        3.51005642503430     
   2.75915365537088       0.974858213500618        3.75415507223147     
   7.82002925573932        4.99165116375200        1.32423745242278     
  0.701796079453337        2.97805297008770        2.94937304707061     
   6.33122483446326        4.47561798252410        3.37537841605461     
   4.87897671810334        5.28692460604246       0.896902793710498     
   4.00854266482650        3.13233938823537        2.73486651075292     
   2.44227579908402        5.47204558191026        2.82562015329818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.863688870595     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.243815250518071      -5.229694608104129E-002 -0.986625425768328     
 -0.605725442385527       0.987949068017409        1.68835863399864     
   1.26692279994840        1.33839344691911       0.485939408572264     
   1.60469785321043      -0.760176998644395       -1.39028372776487     
  0.394796787210337       8.844300420076250E-002 -0.728081395411619     
  -1.77024509925722       0.387792729784431      -0.897160879678978     
   1.01347433643627        1.33474308494210      -0.249500411539188     
 -1.309070571019284E-002  6.265427066869414E-002   1.01382113636855     
   1.00425984354483      -0.939374444025321       0.188234510678009     
  0.994900554210523        1.84128060786102        1.07918795039364     
   2.46235078303672       0.987901790532575      -2.350537909682066E-002
  0.173645916341639        2.62389134444346        2.76573221315831     
   1.06893670550643       0.152621946886665       0.802935332455254     
 -2.984140839639424E-003  2.273539933617627E-002  0.446227262409635     
 -0.243082178542255        2.43584543079859      -0.112215039757062     
   2.07817857368640      -5.984463866141020E-002  0.754130637858473     
  0.849745664842443       0.897394893465536      -0.582526013311787     
 -6.252303638076648E-002 -0.603823157047688      -0.350360073125525     
 -8.489681654269621E-002  0.269714292239755       0.204594104160077     
 -0.653947585422623      -0.399882422311707       9.414704153698018E-002
 -0.581043172247260       -1.48320063333106      -0.591931372970196     
 -0.159774886415361       0.126583009735646       0.184426757684532     
 -0.500174249742852       -1.21615694732860      -0.203459031238364     
  0.200493528787606       0.552018661827289      -0.128626010450536     
  -1.42386785210360       -1.26032046672779      -0.118366177383887     
 -5.880600580236316E-002  -1.59821573532467       -3.17044408234170     
  0.271767682630830       4.074550177229440E-002  -1.25176595642456     
 -0.344816190829327       0.530111025375347      -0.246035203634918     
  0.841840007804598       0.476672892442974      -0.628235792133830     
  0.422536739195872       0.141060551120083       0.740289458142188     
 -0.365921753212445       0.935563707262554        1.34879121533622     
 -0.664512784772933      -0.757639698743964       0.156716207323438     
 -0.932604816247686       -1.19587601739546       6.529368315764389E-002
  -3.46073508185736      -0.662550375000766       0.463356197494522     
  0.385611836746165      -0.662605762048926       -1.46348009550862     
  0.394212352699494       -1.63883326782409       0.562574880256023     
  -1.66804783741956      -0.754166386711234       0.767927734613671     
  -1.80103171148440       -1.32965499001145      -0.293221502609728     
  9.154117428764669E-002 -0.320753264788792      -0.113082907689369     
  0.100993237028861      -0.512624005525687      -0.283726387657148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.8707824891274        45.6366981630366       -8.16425465930116     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.2631131640587      -0.642782507949506       -18.9472821247387     
**************************************************
     Configuration num.   1324
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.202796751686747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79999750309845      -7.544747874073626E-002  0.338607999599690     
  5.198028940849386E-002   7.92488099789873      -0.139344221162088     
 -3.929183248143348E-002 -4.491802407474429E-002   8.35927867353945     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.37365722648263        6.79807742991922        5.56747821448939     
   2.53997599171061        6.68147409453166        4.84412691286370     
   6.27823873808843        2.73699269742438        5.07589242686803     
   6.33872070143797        6.89743817955168        1.48486007583507     
   2.19223826830666        2.92337684670599        5.40158162567327     
   2.68620516567854        6.63302780088436       0.643999545372464     
   6.02760763420276        2.71039179426295        1.21921477924414     
   2.29720778152199        2.50821170240778       0.910994822345661     
  0.216147447522100       0.878239084649504        7.19906999024533     
   4.15610474474874       0.805704626216397        7.27441136459588     
  0.270013056944689        4.75510334239617        7.37033157316278     
   4.47353402801373        4.46443647494102        7.32358660063969     
  0.361689838775083       0.764336173491968        3.08609468120494     
   4.45008128001756       0.937161859251860        3.23529764681394     
  0.486933531252435        4.80088735797695        2.97100707187904     
   4.29379528609515        4.98171487300237        2.91681764515575     
   7.67964355187831       0.770411199983543        5.35294532927438     
  0.857211137060276        7.00124261396094        7.16275768373529     
   6.14157350673918       0.326010825556639        7.81958051284640     
   4.76085364289975        1.26412790049504        5.28272377555215     
   3.99609575534787        6.97019381380427        7.02178111433556     
   2.20545663322321        1.23161733917392        7.07571242503959     
   1.00374684415336        4.92578593879929        5.25960044478112     
   7.59852749207627        2.66892364147609        7.58086088111627     
   6.35253839281995        5.13661717707676        7.09360189574862     
   3.92182988766235        4.66972828159048        5.67152090427417     
   4.40364249052401        2.62457221988134        7.94074014219143     
   2.21802072908952        4.32381972226680        7.87430099207223     
  0.737402685113281       0.544344474092385        1.28190916819733     
  4.498672939534420E-002   6.68280584263618        3.15250131632326     
   6.35943181454250        1.08733842879753        2.74549419954340     
   4.09721243698193       0.726885865878488        1.28684899087765     
   4.79917541150275        6.83666082487534        3.48136431941110     
   2.72886465256755       0.986927257589154        3.74098503129625     
  3.259109034844193E-002   5.11188252838399       0.917601399687497     
  0.725217129305569        2.92929769289003        2.88592633716192     
   6.31562559803457        4.44909647207706        3.37551346281211     
   4.87311357265192        5.28606666174430       0.854464229680228     
   4.01833856877688        3.11483261293254        2.68255490030902     
   2.44625626971386        5.47075480808881        2.82418819634747     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.380203599554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.330406032072974      -5.089627921172726E-002 -0.642681870973380     
 -0.523959536554281        1.12925970066717        1.74605688324842     
   1.07881334087188        1.36465990190337       0.581475724405114     
   1.58890943136411      -0.463838574982205       -1.46144224616566     
  0.556357222626679      -0.321518481844991      -0.915537106309545     
  -1.82935703726000       0.560080470031564      -0.703681450080999     
   1.06899394304445        1.41621858842699      -0.371653252694714     
 -9.522580532365210E-002 -6.525211077282866E-003   1.52380871573351     
  0.658940401993107       -1.17447770068985       0.423200015404676     
   1.27583261189393        1.23716819257881        1.07076660081074     
   1.71889559131281        1.01761175093971       8.428391650502801E-002
  0.158984704261496        2.53425002407949        2.90746370278073     
   1.63962023857101       3.292008173671186E-002  0.579521910938907     
 -0.737562557613504       0.165680471216759       0.357466137894821     
 -0.665712905750282       0.960325109641870      -0.507092650508596     
   1.86542941148301       -1.06630269486977       0.623318318161309     
  0.866783996355287       0.899378890573981      -0.400989347517169     
 -0.289536042495770      -0.840085699117551      -0.527928746582472     
  0.215269459833011       0.306461860783639      -0.104637876054875     
 -0.426643335956141      -0.467948763696079      -0.119500188945414     
 -0.541941634950164       -1.60932558197417       -1.00778647552262     
  0.114136428681950       0.650838751511111      -1.422948786715227E-002
 -0.825318972161796      -0.904282543293633      -4.159445810305534E-002
  0.310758019118739       0.191118044259682      -0.276054121153039     
 -0.440109686994402       -1.04869335128810      -0.405849095286273     
 -4.370180806598385E-002  -1.11512572360851       -2.95270960704127     
 -0.211427915481045       0.134721089260209       -1.20286715038527     
 -0.136467604491351       0.560667411325067      -0.574060895755202     
  0.933647203977891       0.234424493904561      -0.617060487958360     
  0.455471944931817       0.545623886941577       0.695220645166513     
  -1.50235971614058       0.562328900417721        1.55156925897645     
 -0.508928792502049      -0.716733745094991      -1.740326592560058E-002
 -0.625074845205735       -1.19748711960415       0.257927068494626     
  -2.68099986895824      -0.832015390965124       0.422257977516551     
  0.316130744316886      -0.617089266431796      -0.880679375449725     
  0.204236031165749      -0.280467866557552       0.695602587486333     
  -1.12777328761383      -0.499926998457375       0.555138199451528     
  -1.78524305327229       -1.26808880371151      -5.816754034964088E-003
  0.210866991578742       0.454263670271010       9.291892582074433E-003
  8.132180474635625E-002 -0.450365617741268      -0.330147652793757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.2443301072554        43.9025824824837       -7.72421844432841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.8061079791240       0.689804128741896       -18.1144343382600     
**************************************************
     Configuration num.   1325
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.202796751686747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86045909703152      -2.373834749088303E-002  0.184340961889394     
  5.344064797005592E-002   8.04149239367772      -0.290462807695911     
 -3.875856782193553E-002 -4.430840132875332E-002   8.24582741372366     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.31736553733485        6.84125814612091        5.13697544533122     
   2.47596351886698        6.76876812420935        4.76519540663806     
   6.27556868507844        2.95159711015572        5.05158651740909     
   6.46656822575105        6.92504350084135        1.00805816857503     
   2.32056567778247        2.80094085853857        5.37410257798370     
   2.46792682233067        6.79132640589870       0.396321900372128     
   6.26107669379133        2.79777849917239        1.09820530810915     
   2.35742919821203        2.58884981069365       0.873315539632771     
  0.232979304944846       0.864017705011274        7.03646395211881     
   4.43657616274611       0.841184901612748        7.21554704446377     
  0.460575238617271        5.08099336274736        6.84790968569253     
   4.39790625684907        4.90922917385698        6.93645822425423     
  0.375498378546086       0.894364912052391        3.19883811779709     
   4.00395534186410       0.806929652486306        3.28585629088895     
  0.524801542405519        4.94475555691683        2.87056633031409     
   4.41012460842224        4.68454419812804        2.96916262531753     
   7.77814660152358        1.19614176299036        5.30430200582438     
  0.499802015392281        7.16758262910835        6.35683951373626     
   6.18354897266321       0.563733979666638        7.78334118567667     
   4.40007230120124        1.05046048541967        5.20383035727185     
   4.12269807559841        6.82410640320506        6.45502123981549     
   2.45981684442931        1.09583873636263        7.12481382671468     
  0.678879424357655        4.70954792120068        4.88434807913067     
  0.303208139521927        2.76389093024661        7.27053115001146     
   6.20657552880721        4.99531169247651        6.56918312119338     
   4.13832670874689        4.33558681379257        4.78077025645080     
   4.59683713762809        2.87144297010256        7.31412246605334     
   2.51054910870330        4.56486541747881        7.02490588123295     
  0.795304949101382       0.549377797008996        1.18850622664661     
  0.205625733681234        6.94814099457686        3.05234456398745     
   6.27367533243944        1.22140682040170        2.98673658204651     
   3.94420106829558       0.413428222741028        1.21442853340741     
   4.82775702390702        6.54567479151307        3.44016675758836     
   2.40780787105887       0.628961633221004        3.83374556040932     
  0.268203925127219        5.36162916410878       0.544657083147551     
  0.838906786323896        2.98025200289635        2.69492737352979     
   6.60787761777334        4.65307107979678        2.98272096902070     
   4.75216653115645        5.34116569487250       0.878148459399674     
   4.14186909453155        2.84391549931380        2.35474870381770     
   2.44458802626427        5.32678266481834        2.57687215699689     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.342112184888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.160724570498302       0.785528275566175       -1.76165437749131     
 -0.139701967143696       -1.22784222338897      -0.571848096515893     
 -0.245768416135456       0.126342359016364      -0.200167525502819     
 -0.744985264421435       3.246231003980179E-002   1.84896986282798     
 -2.655244259827204E-002 -0.176120517041157      -0.504154089502065     
  0.257781883118427      -0.174531126034604        1.43409117141850     
  0.284141764089280       0.551055202411087       0.235422533656881     
 -0.429785410170789       0.387457711685372       1.500243120571417E-002
  0.978462652501842        1.99213012114124       0.931330955855881     
  -2.13084482604476       0.168372506253547       0.243493250952145     
 -0.621072011571311       -1.40175034396047      -3.139853847363713E-002
 -0.316689207770799       -1.21581421774483       0.847391861564795     
  9.227424428702265E-002 -0.239429591507156       -1.29914072398751     
   6.38648282327154       0.548088680056488       -1.71114697315931     
   1.98118398391010       0.169300624662970       -1.03048993895316     
 -0.248474874116505        2.11906077354705       -2.10545207405278     
  0.494623482915443      -8.847604645514195E-002  -1.02130373518518     
  0.866430559435106       -2.71819846474264       0.466498202549259     
  0.682375902020108      -2.434794612574422E-002 -6.812602767170410E-003
   1.13249239798832       0.674859890011870      -0.971367622364173     
  0.191790680621346      -6.284276541949195E-002  0.991517670354711     
 -0.221862140385140      -0.251481577829774      -0.104933290060154     
  0.139103762766856      -0.131657590785154        1.83254790553830     
 -0.440973232025945       0.284404947702531       0.338048824199908     
   1.14898511449633       7.552805910476744E-002  0.171515737557071     
 -0.137566681268614      -0.592898085830881       0.900104462497673     
  0.445453110781837      -0.220426102221405       0.394393892948429     
 -0.489128396779987       0.859410489020746       0.798115165168387     
 -0.213010986905314       0.324725770942471       0.105797194970675     
 -0.353481898348376       0.150533329939834       0.521371175856420     
 -0.616102363422362       7.670809255048903E-002 -0.492868971541459     
 -0.221487230534591       0.137903245733728       0.387889982601907     
 -0.921945803943196       0.566143786737079      -0.262895278063693     
  -4.43701957301960       0.400020353509456      -1.903020898763466E-003
  0.439813368677994       8.500972667679478E-002 -0.971300722825945     
 -5.070764052118747E-002  -1.01268514044499      -1.719547608035264E-002
  -2.54691412025952       -1.45077457382351       0.361607309892385     
 -0.299476621225999      -0.506524853924477      -0.294615824808466     
  0.352227602759354       0.725581325176493       0.543573957769300     
 -0.175919777973090       0.273603184019613      -9.516329677193569E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9719662009893       -24.3731653328187       -35.6430996940294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.52213410025425        14.7502182280181       -2.61713235114581     
**************************************************
     Configuration num.   1326
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.202796751686747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09061567564184      -0.464238038812359      -6.809923761532044E-002
  5.071192368464241E-002   7.99667716664667       0.232184181033405     
 -3.695868692815998E-002 -4.225079576022674E-002   7.86290544191219     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39541755488211        6.29020487354953        5.01281699232687     
   2.31109832729178        6.32482896503396        5.23440231029096     
   6.53816268342653        2.06343395524006        4.76865015136168     
   6.41175812325215        6.25006640692353        1.22794759264016     
   2.55497585494471        2.44861335164845        5.18532866345794     
   2.35811690732459        6.36990925671415        1.23233929570378     
   6.45854534414442        2.28092594031039       0.840904869881673     
   2.19575581531049        2.47930800313427        1.10148070084866     
  0.330535445627986       0.494855719440905        6.81295505257762     
   4.35768322385116       0.447596441198609        7.02405696420854     
  0.402198348231130        4.56455821382340        7.13867311043393     
   4.61584451265032        4.32434870333969        6.82786562930659     
  0.500531142416334       0.523291495647569        3.01867049715163     
   4.28841755779181       0.499657408481210        3.00478980646678     
  0.414317662005060        4.72677018744855        3.08996483221310     
   4.44952157079126        4.44461493572435        2.99577965008985     
  3.654980534815385E-002  0.671603578032811        4.89499026781446     
  0.632569244210747        6.45953191474912        6.76082863967649     
   6.56102299122835       0.143114378207387        7.15399309845771     
   5.00175377704776       2.052882064170779E-002   4.79653322024093     
   4.20474237935558        6.42877262252349        7.55011770535249     
   2.47431686808028       0.634762227491904        6.55999614084434     
  0.805076181619308        4.14458902267387        5.24767325585084     
  9.191380852715582E-002   2.59352669630003        7.32408334912690     
   6.41108510200978        4.23831889970139        6.56180790382258     
   4.16311354412116        4.80840758660988        5.02421342567222     
   4.62734244671914        2.24024236983605        6.67745165151089     
   2.72411807149158        4.30888412968826        7.46283222815432     
  0.857646322529898       0.344856190162540        1.13160447649699     
  0.876787875710922        6.53279679314568        3.38236136667727     
   6.77119724284220      -0.141238252135026        2.63719806129271     
   4.42478230778084       0.904507262100566        1.28776014214355     
   4.27573682151771        6.43592046058500        2.91017796645095     
   2.27509559205195        1.07203049256211        3.26277706375661     
  0.303602021254922        5.15109893509986        1.20989902999784     
  4.988412851588134E-002   2.75198567314514        2.51658886632355     
   6.31258196623230        4.25499285714747        3.60543835310821     
   4.84380703118960        3.88005070569360        1.14054000126702     
   4.23608713368534        2.26163350178172        3.71963089487816     
   2.59616436481081        4.09930496091584        2.72706354829039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.083784477007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.206556583243214      -0.633842036460339      -3.148960277136056E-002
   1.74731193904966       0.169723584972386       0.159269167230644     
 -0.727014772196580       0.881165256717921       0.725121417902600     
 -0.743000517808647        1.07756693855636      -0.482157602495241     
 -0.282915675609905        1.22722850224506      -0.756462795610025     
   1.47394132761020       0.202236194913648      -0.420638317645469     
 -0.841046268372807      -0.856198582032512       0.490163961062248     
   1.06327560381019      -0.158263968392658       0.369366890004382     
  0.973541144914307       0.544770885330617        1.49154667678386     
  0.873016556199349       -2.14943160058839      -0.109122789460327     
 -0.140361894294416      -0.614914000633073       -1.18938385818606     
  -2.35408098379336      -0.157803547026022        2.43448281493939     
 -0.217596922487559        1.06448053904583      -0.704491113900362     
  0.519198924053710       -1.52115062337582        2.25294846168476     
 -0.207473796343623       -2.72434110615919       0.661957300123985     
 -0.123243098225918       -2.17349439734493       0.990728787532973     
  0.127430494206578       0.365079572575595       0.774818079005457     
 -0.451091786899369      -0.239398090733253       0.590994864230200     
 -0.962683331965567       -1.07163982498800       0.366573743834392     
  -1.07258755689269       0.556765222139825       0.404924124066819     
  0.961892855050944        1.03591446543133      -0.127175129236263     
  -1.38200855365189      -0.840831515635331       0.511741151752733     
 -8.079940971876663E-002  0.791249016792652       -1.57517903349734     
   1.58464787492776       0.940953718376488      -0.418404007022028     
  0.892653177303525       0.578586566948679       0.287259328707650     
 -0.498454808635872       5.008741639256099E-002  0.463728965953339     
  0.265541860870481       0.500436097542113      -0.514271719512505     
  -1.18316283480683      -0.215489185527520      -0.797601682548280     
  0.104310715586327      -0.323655706431827       -1.90490563034330     
 -3.427848071946381E-002 -0.977258401641642       0.597569051692769     
  -1.29813949972048      -0.501987839257865      -0.226188588241594     
 -0.548651928111049       0.404334857307998       -2.61647598331514     
 -8.632172557582950E-002   1.26275944393538      -0.777442659956249     
 -0.569071230565538       -1.43117687392553       1.238489729046891E-002
 -0.987061206962441      -0.338289426301800      -0.441603762415223     
  0.446191611509598       0.953654997670812        1.39434297218462     
  0.992711235086017       0.905568373933815       -1.17048807340987     
  0.776652036757167        1.40827215525325      -0.195475056978595     
   2.86713292037369       0.570150595434686      -0.614928343420618     
  -1.08134313552981        1.46182001552590       7.552033595415898E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8542126635958        11.2890101883066        31.6534416020487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.5824209257139       -17.7405444840249        1.52666798794841     
**************************************************
     Configuration num.   1327
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.202796751686747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09320872431226      -0.463397905500584      -6.348089731630346E-002
  5.070924035091316E-002   7.99156760534465       0.225665860440480     
 -3.695259395773819E-002 -4.224383033827338E-002   7.86160917155150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.39807148296407        6.28910019861055        5.00185306305622     
   2.32905614147287        6.31610212116323        5.24693694094882     
   6.55307523559013        2.07866924361686        4.79332744067678     
   6.39982986329455        6.24369644361713        1.23510308054696     
   2.52816366726849        2.43390352215645        5.16726980899882     
   2.37976782908436        6.35520879492918        1.21883095463605     
   6.46138698274874        2.28015604588007       0.858109529240704     
   2.19395967082389        2.46187331181791        1.07858624821411     
  0.329842359522179       0.525109703591955        6.80724755287392     
   4.33195770017868       0.466146969215639        7.04201382824587     
  0.392167370497120        4.56644592972157        7.11283573511802     
   4.64346746734142        4.33014548859229        6.83669909014835     
  0.516435889610643       0.503752328839787        3.04734729256205     
   4.24292223900834       0.487767555101055        3.02125280812038     
  0.438412115356665        4.71837398054063        3.10087614310741     
   4.48224897512762        4.44281506040441        2.97580401356236     
  6.876705778543217E-002  0.645265259139716        4.84171493525191     
  0.663031178239073        6.49869127742448        6.75663732430328     
   6.50101733254630       0.147394478038423        7.23954977849284     
   5.03090997780691       1.993431168030357E-002   4.78469243653459     
   4.16210228580776        6.44330949033445        7.55972616539757     
   2.48253901063862       0.653967507786828        6.57379679744701     
  0.797550337837082        4.06263615562880        5.22979388949800     
  7.096409478768127E-002   2.58468651247575        7.34794420038096     
   6.45296467990930        4.22395975092893        6.52024632551761     
   4.10729666401165        4.80789622560746        5.04609869339938     
   4.67964795946170        2.21071755827651        6.65233844581027     
   2.62889797930494        4.40251583095987        7.45693994768885     
  0.844288434370476       0.370652567733355        1.12927277704169     
  0.940267842513640        6.48235414271789        3.41096259139611     
   6.78655290377504      -0.168872230897867        2.63718119598948     
   4.40912552818391       0.882272450727118        1.27850734134567     
   4.25685407824969        6.40955664475469        2.86975179192900     
   2.28755496900683        1.06080953597968        3.27057722454879     
  0.308350779798708        5.11866988504893        1.12719394819473     
  3.957293324457204E-002   2.78753013341859        2.56223752609245     
   6.27191833415940        4.20234342616587        3.58026752958562     
   4.85050146102267        3.80853029249733        1.12724135612625     
   4.21593523694693        2.26479701655049        3.75817859982425     
   2.59028139953299        4.10951986655029        2.65683093594522     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.612387205554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300034387941065      -0.591937751600799      -8.242697265603316E-003
   1.74658739366393       0.266842587010245       0.549298756418149     
 -0.808056567803505       0.738265073837005       0.610048476736332     
 -0.446022858811965        1.36484826759943      -0.731965384218395     
 -5.822673743834521E-002   1.37682038609736      -0.456242483598189     
  0.907236597748998       0.146663951070339      -0.522693348344034     
 -0.563476759717803       -1.32009912969328       0.653313348225857     
  0.920550176875716       0.117327003620114       0.380988868008989     
  0.493895947598795       0.166098499539284        1.61850281762899     
   1.31789733020418       -2.56659172711618      -3.782703095514615E-003
  0.236528089895599      -0.520974817492986       -1.11289263820775     
  -2.74099824726033      -0.280398604862822        2.11124824840071     
 -0.271143395682083       0.790417386368005       -1.97637267842141     
   1.00807191255416       -1.09628977874645        1.67256234268878     
 -0.201882564593856       -3.16381710723005      -0.103753618160485     
  -1.36324123678535       -2.43531245160539       0.993429410854097     
 -0.235204462589700       0.559213575190830        1.99245641283979     
 -0.798981206272561      -0.570537840427280       0.399918275744828     
 -0.548404217919042       -1.17413836098952      -6.356085969410878E-002
  -1.19563679719481       0.434164829050708       0.300131987783570     
   1.27759651542598       0.957145965303596      -0.277918353127033     
  -1.30823947633253      -0.663907268209758       0.485285056261309     
 -0.396535137165566        1.19575187413073       -1.48812162735324     
   1.74236726574507       0.894458992514032      -0.789630445218748     
  0.103226938293817       0.703646113252746       0.224379880745420     
  0.163071911012901      -0.144318019622977       0.348118130375347     
  3.073007385176297E-002   1.08514539605032      -0.470217196633454     
 -0.200218027007077      -0.773083863843510      -0.791209986564359     
  0.204352950155946      -0.380269549726930       -1.41332833629124     
 -0.425266671782472      -0.309343772384012       0.201317589539814     
  -1.17464873868470      -0.623539723640660      -0.116839866804132     
 -0.659668269178466       0.409541028000876       -1.71223214781013     
  0.210496756133778        1.30053010908653      -0.452418011861098     
 -0.689408590588540       -1.45820722883198      -0.133424828632539     
  -1.20694622219372      -7.277733311372241E-002  0.811678143451140     
  0.551696553304814       0.690678517661010        1.28174353579311     
   1.43040927922346        1.25452045229861      -0.906531589715921     
  0.297774735890559        1.91488515829448      -0.421527633561446     
   3.00540233362828       0.411580291812004       -1.01982556939580     
 -0.654658587567996        1.38262113530923       0.346960820296805     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.5663754989086        13.4705063977694        38.4836280558286     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.2189943186555       -14.1636968142964       -1.48832336579175     
**************************************************
     Configuration num.   1328
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.237105941334591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09618588808096      -0.460393692379524      -5.907340332105746E-002
  5.070960395117796E-002   7.98551853766420       0.217190184324108     
 -3.694405209692514E-002 -4.223406536969104E-002   7.85979190341733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.40289735179937        6.28836508383073        4.98959349421554     
   2.34820441399909        6.30803301683048        5.25750846060808     
   6.56841836000676        2.09636287159897        4.81750856443619     
   6.38871715187824        6.23960314889087        1.23881378193388     
   2.50275556615974        2.42299019681655        5.14714879173825     
   2.40231173441211        6.34153414783122        1.20190786776121     
   6.46358702351881        2.27928326785835       0.874177868852739     
   2.19175345840449        2.44598675486739        1.05373596082460     
  0.331500812094170       0.557829187560605        6.80676117937076     
   4.31231011221850       0.476034694144934        7.05831879892940     
  0.384650160502898        4.56440689929866        7.08055032742834     
   4.66046916083504        4.33719561422425        6.85211302132386     
  0.530847471929652       0.485526883367739        3.06925320361918     
   4.20039349959358       0.475679653719607        3.04451658344649     
  0.459707034638441        4.69170339212015        3.11232095118386     
   4.51108783515260        4.43006962414781        2.96199282347430     
  9.376961632387139E-002  0.625313287546653        4.80764848835068     
  0.677962472757054        6.53132120525485        6.75540697828933     
   6.42797100743704       0.138400220618069        7.32695080614405     
   5.04319803540010       2.733828110240831E-002   4.77674564708206     
   4.13758676664030        6.47790313477500        7.56153866557516     
   2.46857116390835       0.659886510961505        6.59643488057464     
  0.786631413189568        3.99217844134708        5.19778925930847     
  7.377314332824797E-002   2.58658875513688        7.35642535417724     
   6.49998034642130        4.22250988870167        6.48341165000074     
   4.04739319845496        4.80208916186303        5.07029937648670     
   4.73691527927380        2.19815935584298        6.61846686195291     
   2.52777716365461        4.48484345535309        7.43842792525142     
  0.834151269457650       0.387577442603207        1.11263573492609     
  0.995351063648618        6.43391431166195        3.43754282283710     
   6.78765125594114      -0.204329412824975        2.62909983911576     
   4.38564100616796       0.871790598734104        1.24469564021410     
   4.24353978736446        6.39865128760167        2.82036508655801     
   2.28937006230917        1.03221758998427        3.27509990281735     
  0.288845210126833        5.08768378250746        1.03932472820220     
  4.069152362922041E-002   2.82344867453560        2.62726422789608     
   6.24894094666356        4.16996957887901        3.53827512893142     
   4.86244623604519        3.76878005325211        1.11118549200498     
   4.23572849816483        2.27779166079677        3.78399140858177     
   2.57323591813204        4.13573822416078        2.58658197365042     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.315306662160     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.411960344137340      -0.225749645320248      -4.406786178542988E-002
   1.55712774075508       0.748513519321770       0.768669803610693     
 -0.905847925674887       0.439975528113752       0.443791387621824     
 -0.207832525624298        1.74775199757334      -0.981769566981240     
  0.352464774022671       0.954763230432992      -0.295036714731720     
  0.219941451011435       0.449222897172000      -0.393578602372836     
 -0.237038019653368       -1.92879519565081       0.781249173116256     
  0.766431297329883      -4.935273487803425E-002  0.532307984976018     
  0.144530085239207      -0.391307838135623        1.68487100174291     
   1.65052048552533       -2.47006825650905      -8.267586243519712E-002
  0.601940013955132      -0.367525291792170       -1.15995695849212     
  -2.57539663411743      -0.395197139410130        1.63446663511032     
 -0.590461317180494       0.429861907371982       -3.24880336939556     
   1.65066869025373      -0.640443893161189       0.594749075022707     
 -0.114401049242209       -3.08466548339775      -0.534304098651272     
  -2.52849261781761       -2.29142172766714       0.900874877674185     
 -0.629083665367930       0.761749163983490        2.89403676413834     
  -1.09525407948448      -0.220022908675159       0.222819018492557     
 -0.534262738197435       -1.05878039286145      -0.288666476342900     
  -1.18624523953969       0.182031041659076       0.204395481397634     
   1.30675578282981       0.407229787381337      -0.459867648849590     
 -0.573329648829494      -0.253489009994316       0.285033726098212     
 -0.716709305747364        1.62624449814455      -0.825610500785545     
   1.64457822159890       0.233864925116333       -1.05932882113319     
 -0.115283730944390       0.728477751354597       0.261981862229123     
  0.912115353406326      -0.458538356369574       0.316756586576774     
 -0.231104540859445        1.33320282184793      -0.322915355240294     
 -5.429451622624475E-002  -1.13831405844686      -0.798940668523033     
  0.330416124811564      -0.349186866289411      -0.823846839952871     
 -0.750841382384895      -0.177728286936414      -0.161965594791113     
 -0.883517139006879      -0.585859512473265       0.128810178419542     
 -0.870468799837528       0.455282844127443      -0.257755455116240     
  0.459219242776647       0.957882149531472      -4.689668302591170E-002
 -0.428636335100717       -1.09221717893226      -8.073388587586312E-002
  -1.25898350131007       1.679885786142153E-002   1.30789373215416     
  0.456855697630957       0.470885372354863       0.888657538990488     
   1.85960265162736        1.46141518376574      -0.533607618629662     
 -0.241900253629033        2.32777853141993      -0.756085625214403     
   2.64953672577807       0.343706687190616       -1.30193744896471     
 -0.274819344479983        1.11783500841434       0.593884667540529     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.5206942581211        14.4168959661399        44.3310151544927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.8689324925071       -12.0394609763314       -8.20550402290917     
**************************************************
     Configuration num.   1329
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.237105941334591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18605536202267      -9.536163079180690E-002 -5.683089144339687E-002
  5.074192256453107E-002   7.92504377338931       0.126307810571721     
 -3.847727023993786E-002 -4.398682478833271E-002   8.18598177323506     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.84757940335086        6.49669120831580        5.27446942706187     
   2.56752132519359        6.64684397699188        5.21024733364926     
   6.54086871922391        2.67372942706154        5.27776415555282     
   6.28702475106602        6.25032057676003        1.05953656119435     
   2.20114858924978        2.48399091619483        4.95414025535944     
   2.42942189328558        6.54147104980973        1.17511044265662     
   6.42418357223046        2.27278985757651        1.40350778040031     
   2.42373504898304        2.40712648267988       0.797493158100645     
  0.378780880551271       0.440322471370065        7.11665048562824     
   4.52405289567361       0.322881654458491        7.14716111061883     
  0.559746992591416        4.49407984053593        7.30854859733218     
   4.34360000739928        4.25957216344478        7.32268689817948     
  0.491969174666545       0.547808756472365        2.93015311616689     
   4.51194756269219       0.416742140235543        3.29827435999208     
  0.315737772491281        4.59479329533708        3.39800466257278     
   4.40243995125746        4.15041128293188        3.31057947007928     
  0.162990942290751        1.14905497914206        5.30046941232332     
  0.611920692086658        6.50001175241247        6.82597807317989     
   6.46459825673637      -5.026972316245207E-002   7.49699983180970     
   4.76805998047894       0.293511100169512        5.26906812618117     
   4.20343738240725        6.37058951891117        7.58678427906118     
   2.39431553111582       0.514354995831270        6.77793309386521     
  0.543238113971894        4.05356328285995        5.19694292219739     
  0.124223808872383        2.63788699292810        7.55057672873783     
   6.70914154069020        4.51702591546484        6.79937521624228     
   3.79263815244200        4.41505782891191        5.32611902890199     
   4.19012927013995        2.44315451171807        6.86528633713489     
   2.22967654430230        4.47195323363870        8.11243937327142     
   1.08446031368037       0.628877336363059        1.02085920018008     
  0.721904836935548        6.39632661553924        4.04580887087409     
   6.70836522164760       0.278741827755430        2.63572754047339     
   4.10120583975232       0.520302422967911       0.887727192532686     
   4.34763551420631        6.51768024834330        3.01755749440206     
   2.29013229017296       0.782228311490622        3.35720502965312     
  4.039361548645248E-002   5.21641371965650        1.69050551794727     
  0.113686165852636        2.76586983637511        2.90752422246383     
   6.45994198886483        4.70654499238851        3.69970034254720     
   4.86870094700262        4.25945381802602        1.22618083424295     
   5.01544158232768        2.28593237378828        3.21541520238111     
   2.45009495676252        4.08612287608609        2.83616112693987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.706855821321     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.382413980294093      -0.468522170466837       0.196844374856257     
  0.997909487430588      -0.791684259318120        1.19309571999814     
  0.690141062345955       0.198074534035238       0.447153828482311     
 -0.421512807668414      -0.296511167636339        1.08538767888618     
  0.492499466677741       0.304997087880701       0.951530265396516     
   1.04566642625998      -0.857096227548431       0.143810392647251     
   1.02118904607790       0.603709511136520       -1.30503149097776     
  0.514900396132964       0.265863869061053       0.911565778436509     
  0.224364186747285        2.11783643329044        1.08115203503081     
  -1.52516856897658        1.20597646070100       0.920143119313487     
  -2.84194610485791       0.373244006492087      -0.765635628405754     
 -7.986667086799117E-002   1.87866992071465      -0.566821709923981     
  -1.37521604499515       0.286404707908468       0.880267254141214     
  0.459057348635446       1.427691767674230E-002  -1.48126602646200     
  0.464174248672718      -0.360805483468718      -0.899170238326300     
 -0.429621791285402        2.81676800932198      -0.384489566138283     
 -0.925390182219094       -1.19534310960026      -0.903184696357632     
  0.179250713391008       -1.30319468016815       0.570196824900329     
  0.311010668283810       0.945002788522749      -0.405396533140900     
  0.517624327563162      -0.658489651968310      -0.744454739597466     
  6.734180423301250E-002  -1.59869692472199      -0.332668143749305     
  0.462107777218901       0.220332363455826      -0.177136143690897     
  0.294638605510127      -4.764781723167863E-003  0.166174293489726     
  0.572676196114828      -0.781559542660303       0.725407626029347     
 -0.647755076509778       0.783273720279568       0.374349369925455     
  0.346199207174408       0.665172410100705      -0.227848974744812     
  0.872652808378470      -0.876698037190822       0.935066325164515     
  0.703153510452849       0.250856192663661      -0.767416295251777     
  -1.76271490996054       -1.73631694478867      -0.192268015386569     
 -0.919582109391530       0.646282862899942       -1.42427059645885     
  0.126912470269115      -0.813480127808101       2.355725780329149E-003
  0.713191724460999       0.749664484016086       3.977258458963284E-002
 -0.700512758954320       0.233283384597745       0.358314633542837     
   1.77996363673564      -0.594695699307911       0.116454247836832     
  0.100150081812412       0.701462746103146       -1.37600491702411     
 -0.665619014726097      -0.756322174657507      -0.198568817718573     
 -0.143645220112064      -0.468487848551067       0.347758110530809     
  0.200383681115681      -0.672913735203739      -0.785441920322581     
 -0.597161357493069      -0.965161892579932       0.958508030421720     
  0.275708045751040       3.052703713082263E-002  0.582717606789724     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8903602879558        10.7370685085194       -27.4649374619924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.68555563084243       -11.1046711433470        4.27847451019042     
**************************************************
     Configuration num.   1330
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.237105941334591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17523832306173      -8.358254487179054E-002 -5.765104987377798E-002
  5.067532063693649E-002   7.91996779030395       0.133536133454999     
 -3.847321615366123E-002 -4.398219019805884E-002   8.18511927243549     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.85850720428393        6.50007184362623        5.29734468717330     
   2.55619337263037        6.64350952143610        5.19384348689068     
   6.51695990560374        2.66513600076730        5.27911693182443     
   6.27848186025434        6.25887211740617        1.05018053010082     
   2.20842586034969        2.48414696593747        4.95048093007909     
   2.41547961491181        6.55319031954776        1.18477602091389     
   6.41740408494628        2.26375432685998        1.39333407905867     
   2.44475035079104        2.40285774062176       0.811740384726319     
  0.403124430088244       0.453977999298088        7.11728942642316     
   4.52421183602722       0.346058396356637        7.14780455641599     
  0.547487076913429        4.49550022825227        7.27842804262437     
   4.31048767632508        4.26964241148760        7.30572410983145     
  0.464625231181958       0.535515019295387        2.91219976429310     
   4.49634256660036       0.419034802719887        3.28928316084813     
  0.331429826354787        4.58402664174738        3.40515646217853     
   4.35906156363184        4.18623316195498        3.32132593063425     
  0.181847925106702        1.15892184869823        5.31406578139193     
  0.638930209684000        6.54694436605543        6.88652565656997     
   6.47844327746930      -6.694135571515368E-002   7.47868632155246     
   4.70836313881214       0.284141081265671        5.35158598642425     
   4.18311718123093        6.39124155238655        7.65660360597556     
   2.36119165164999       0.538254650617410        6.77279858036644     
  0.560868753719589        4.09064770298153        5.23277639173594     
  0.142163915573392        2.64236175521329        7.55114124699413     
   6.75448462951255        4.52205280524637        6.79651751713496     
   3.85854931192452        4.39789510507098        5.28307224797378     
   4.23836515354195        2.43806057372053        6.87907176603853     
   2.23389048916747        4.48736561877984        8.14180759286818     
   1.04688032563740       0.532485572893485        1.04288862339598     
  0.655245815253658        6.36838405056221        4.02421488514030     
   6.69288688493646       0.325577770027207        2.67409568955523     
   4.08889042052412       0.549650766203531       0.856403579202008     
   4.34947778210024        6.54991756872096        2.98718594125742     
   2.31770470824928       0.791215618626857        3.36194344555195     
  5.408811747457042E-002   5.22297379973808        1.72913956671210     
  5.945167165261354E-002   2.70922457563217        2.93827845933253     
   6.44173965122009        4.65819992454808        3.74576271548649     
   4.87188712418199        4.25071071311392        1.27747102817319     
   5.04132059387224        2.23711499124269        3.25431446783999     
   2.44535633284419        4.17821825649622        2.90664931071205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.809929177653     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.632288806084400      -0.577187901740408       5.030192965969452E-002
  0.705313527980968      -0.787757358334974        1.00512620538311     
  0.736647658507303       0.259518156153619       0.213489575297278     
 -0.376370452520438      -0.444108606840780        1.30217806220999     
  0.255038997373773       0.244138208049137        1.00306302860146     
   1.19325477272529       -1.17287325651754       0.218935186924982     
  0.760908495087167       0.832306878621048       -1.05874883696686     
 -3.011959459843575E-002 -6.311974424880724E-004  0.801858544227146     
  0.445587990573345        1.87935630007081        1.03307978051343     
  -1.41432307049849        1.12821836184976        1.77749521282450     
  -2.03196962478788       0.320589405996089      -3.711397701499684E-002
  5.793756213581604E-002   1.87938875139751      -0.166723340812403     
 -0.738670069302259       0.418398827064727        1.40227273662199     
  0.604240879458952       0.219013313468400       -1.08662811681096     
  1.652685156721706E-002 -0.786978048694062      -0.657293969847574     
  0.630484196723478        2.05469862665242      -0.539381753989600     
 -0.995900458901171       -1.11067400553169      -0.943566198355241     
  0.192043793787835       -1.89982566554547       0.146362225434044     
   1.46051509957623        1.06919135118165      -0.424809462450672     
  0.605859373151151      -0.827471873091021       -2.31247668673228     
  0.167646029276664       -1.89406082441869      -0.722446498361615     
  -1.04473805446405       0.474348571443845      -7.434520481697003E-002
  0.598555429101198      -0.223977979081035      -0.255834273948902     
  0.664345813579466      -0.937541697496355       0.906840631034975     
  -1.05452687572716       0.991907942380980       0.521245122773623     
  8.263334703550879E-002  0.798922298279221       0.150891846944776     
  0.604251762833288      -0.643128053396346       0.898971911146129     
  0.440692411994308      -0.234393446980553       -1.05709089957833     
  -1.33645654627588      -0.477252570947155      -0.635997809387444     
 -0.157464383557492        1.21824183158126      -0.790171971002889     
 -0.165054109575215       -1.29575847064897      -0.145905614014491     
  0.669321679940507        1.00025897627033       0.396392205736178     
 -0.730183332277821      -0.353487530244319       0.411669305286113     
   1.24228538709074      -0.723396930738461      -3.206639531234106E-002
 -0.129016424925553       0.600729016036355       -1.66985253823718     
 -6.995018525754600E-002 -0.106282048675007      -0.136512031056656     
 -9.755283471920917E-002 -0.160212618250620       0.286070360114424     
  6.890094454712156E-002 -0.712680671550093      -0.882632818211534     
 -0.977008432196730       0.282384678021272       0.808087676097405     
 -0.214805141176536      -0.290699676334472       0.273584543516082     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.9704180334298        14.2014696200876       -14.3211499009857     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.70154208636471       -11.8851114219543        7.59550613724994     
**************************************************
     Configuration num.   1331
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.237105941334591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16325673651843      -7.682048287222763E-002 -5.897356139237292E-002
  5.062421036891503E-002   7.91608274601393       0.139097388235535     
 -3.847067435518715E-002 -4.397928443984373E-002   8.18457850860829     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.86679218065642        6.50258218183536        5.31891634670795     
   2.54606465737807        6.63798128520155        5.17643638826683     
   6.49246198081685        2.65394745174453        5.28062619133244     
   6.26774778416493        6.26508553821351        1.04240375790022     
   2.21592966420425        2.48500677942011        4.94731346814034     
   2.40393504109088        6.56299209134940        1.19433819615519     
   6.40911528038711        2.25268533713653        1.38214391633945     
   2.46727296688375        2.39869154059502       0.825230920945978     
  0.428186064787600       0.480076240566958        7.12368177717993     
   4.51790378294817       0.369588103185934        7.15674226306922     
  0.524101978784376        4.49779392680579        7.24740944541904     
   4.27972199298192        4.28500693864880        7.28714058377944     
  0.431124416291259       0.525911172012419        2.89969812580102     
   4.48202714198378       0.420560806018551        3.27363739606425     
  0.345413790075736        4.57074621541072        3.40732338571571     
   4.31582642385703        4.23076819432044        3.32923041715558     
  0.189328662278402        1.15304759375849        5.31513656194872     
  0.668506217134488        6.56982604099962        6.94646775185118     
   6.51293952233426      -7.032422543485080E-002   7.45082963607749     
   4.66169614033968       0.260056202776758        5.39746984401889     
   4.15906096615277        6.37885045272260        7.72216943478952     
   2.32340354759656       0.570101792547525        6.76787441831824     
  0.583888972193889        4.12422788778392        5.26425235369770     
  0.175607206227277        2.63092488075250        7.56725094579130     
   6.78278173525166        4.53584546024361        6.80231308489593     
   3.92943409941330        4.39123802721411        5.23904083871121     
   4.29356062205689        2.41373735937181        6.90276711421395     
   2.24562625715664        4.49908131689287        8.15124635773068     
  0.993613964104220       0.437918535240207        1.05273931524556     
  0.584671890556869        6.35965105912607        3.98960834117234     
   6.68068231324092       0.351473515443913        2.70969729909465     
   4.09421781452545       0.596191055646115       0.831911903739226     
   4.34029983162280        6.56985289438109        2.96141740402836     
   2.35413849129697       0.783326375188026        3.36598818325863     
  6.775278959062211E-002   5.24098692669497        1.73655977034077     
  8.103311718958294E-003   2.64119899352668        2.97141213627844     
   6.41562072111733        4.60037505892383        3.79553183591392     
   4.87100780721588        4.22928042607559        1.31732191646390     
   5.04864818634773        2.20106499712125        3.30765458025188     
   2.43974661875487        4.25994255481990        2.97838072221692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.823554538314     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.825421948154041      -0.584048593910633       5.958769156406178E-003
  0.412594817263723      -0.677524649930729       0.938634761772688     
  0.604538426244237       0.314940066468983       7.663774229689868E-002
 -0.271876173038734      -0.503639616615177        1.33723646506280     
  0.210338921145445       9.532619552235209E-002   1.05200125481810     
   1.21350859697593       -1.59796555678331       0.217033031830598     
  0.460061759221509       0.982187739218515      -0.818186802736710     
 -0.393300055674927      -2.223201150541378E-003  0.564843080208430     
  6.269458584352067E-002   1.83317703384876       0.917936227078316     
  -1.24918023920396       0.699175892913848        2.10234617934605     
 -0.980099517144022       0.299685872992008       0.877571310623859     
  0.165501529531522        1.56346715051221       0.152894879359620     
 -0.102104012775036       0.390707295246015        1.82798648967440     
  0.705934663215086       0.329788487585943      -0.755080378697841     
 -0.463489671361292      -0.802584919080086      -0.641452800826527     
   1.73380458575841        1.51772697999250      -0.791412689367970     
 -0.863357984358785       -1.22597729416269      -0.616751353741198     
  0.159229901521508       -2.05566248260618      -0.296599982502434     
   1.06714542542674        1.09476040994874      -0.305643360276131     
  0.618095643189028       -1.01039649476834       -3.13656400666456     
  0.433997902759321       -1.41514007189269       -1.07799176814241     
 -0.617778069417467       0.554550374881270      -3.201363760130895E-002
  0.804781441136075      -0.393018981632572      -0.826959104154073     
  0.572244218793018       -1.02637009790716       0.924242729250272     
  -1.45606633131663       0.997448278522437       0.590909903839990     
 -0.275826117483985       0.775306594155532       0.693280566563589     
  0.426195136432834      -0.128269320308109       0.761119517613784     
  0.148378380392448      -0.690390392778456       -1.22991061041096     
  -1.07480015316116       0.515855030096286       -1.11347747736818     
  0.485797650455358        1.48798968008749      -0.252882438540645     
 -0.710315032002910       -1.59716075986747      -0.320579132705277     
  0.586454789526307        1.01597119432340       0.762459436073580     
 -0.692317172640364      -0.817957429871464       0.363123161302972     
  0.730596247858770      -0.689497768478180      -0.154849158166067     
 -0.255019253300391       0.209548748321951       -1.49907897727758     
  0.484576187099846       0.596013386406411      -0.110651035100317     
 -1.966841331740700E-002  0.153541100150372       0.108033639291646     
 -1.721107452308959E-002 -0.713322323112566      -0.798452873990189     
  -1.15441684500174        1.03036983726369       0.499618808253709     
 -0.680838445165534      -0.500701140738754      -1.910466530786440E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.6862823145378        13.5675830518758       -4.93844490977662     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.54382490164198       -10.5266345830150        5.39288686022942     
**************************************************
     Configuration num.   1332
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.237105941334591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00775611720018      -0.305665216895783      -0.342055617229346     
  5.066026409833718E-002   7.85194176138011       4.232473978196270E-002
 -3.834848484044156E-002 -4.383959862717704E-002   8.15858287191077     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17325293279563        5.62875938552556        5.22675169694663     
   2.29468411853883        5.87807728895613        5.44539924578766     
   5.94755889217381        1.63107950477437        5.13632136061498     
   6.30795190305274        5.92946159143592        1.14607302665160     
   2.04028212236099        1.99941916297012        5.19791128723966     
   1.99262790496086        6.09662443413908        1.08322938128205     
   6.61898435045971        2.12110510912870        1.14530929668305     
   2.41571597895557        2.41421088585237        1.08739239412911     
  6.771918612843951E-002  0.443940675516953        7.53629549708533     
   4.34014438672147      -6.089016988838475E-002   7.29224951680589     
  0.133392009209827        4.37913928278978        7.57076556593217     
   4.37495971646520        3.88529640444004        7.31950253369159     
  0.175371250629621       0.199531883720482        3.39652200766671     
   4.14682353912682      -0.112187527187840        3.29430623140362     
  0.473723035395246        3.92920259229901        3.45275996270344     
   4.41651857760683        3.84536396242606        3.06577379381185     
  2.838403830816822E-002  0.801568799144541        5.35450654906185     
  1.038624698712716E-002   6.29679955843435        7.21746169995105     
   6.10906118786376       0.240404420911521        7.48883761131576     
   4.72062833484522        7.37103197815136        5.33781074590092     
   4.28152591151991        5.79435451517654        7.76432210998583     
   2.27573322809062        7.62404992571998        7.02576425285492     
  0.866600647118606        3.82917239851264        5.61744420403311     
  0.248634194519160        2.34354081985436        7.92872030059931     
   6.31406720533011        3.62103214956247        6.99568659313740     
   4.18234349234981        4.35948879147992        5.28093267858127     
   4.02328209887269        1.85709396471870        6.80564518031863     
   2.08047442174659        4.24331643340139        7.69261930117996     
  0.312496850868078        7.66957370723366        1.22174114546432     
  6.919358750995097E-002   6.11755477727501        3.55778336859606     
   6.17218915670949       0.415292510524081        2.87125416586370     
   3.80909122837098       0.342762940751442        1.10787445391802     
   4.86056821359856        5.93953733946674        2.80980169320377     
   2.22901076371361        7.65943524798922        3.68241519413400     
   7.96905385468708        4.33443528586927       0.931573903839644     
  0.791444420585988        1.98447312628716        2.65203021048875     
   6.26847845306204        3.55267704460249        3.27916769995055     
   4.80908793216764        3.67050490841040        1.01552557589708     
   3.95779219926161        1.86227826122231        3.71454481213405     
   2.50519563566387        4.17549490276383        2.60219862061174     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.953532901091     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.816893279459978      -0.420528534678921       -1.09973366877859     
 -0.264563519658280       0.680642620531666       0.275444088745685     
  0.143160385395572        1.34229120113604       0.103948240481899     
 -0.334090003242918       0.939237454880344      -0.207886170645819     
   1.85403169651316       -1.51017116600533       0.948161653631000     
   2.03635250477885        1.38705393972926       0.628432690550148     
  -1.03686414135919      -0.940086431390796      -0.438028380963590     
  0.506130159112443       -1.87531514917146      -0.683703988755451     
   1.19959478219654       -1.18830002111029       -1.37480921950258     
  -3.80996144527416       0.242742199545844       0.967214482298863     
  0.800997230242007       -3.00673588074933       -1.41113601218181     
 -0.842231696595378       4.973026578950494E-002 -0.986390930254672     
  0.791508089518741      -0.715145341052504       -1.13997798918240     
  0.484487133585842        1.12298555124903       -1.92270818400927     
 -0.573475963402540        1.44635142279059      -0.197772378066939     
 -0.678304876148193       0.709916089778709       0.129742179082429     
 -0.569525319063053      -0.301212407364210       0.707400604299726     
 -0.337643071391176      -0.943056449814785      -0.686668622080998     
  4.265499678230186E-002  3.649327679648582E-002  0.275973819990812     
 -0.327977532288396       0.201504755373923       0.753141495302937     
  0.680549155607358        1.01071225053769      -0.646887686794417     
  0.996113254681082       0.178015644722637      -0.109597472231123     
  -1.45990064705610        1.38117174844330       -1.21814288667584     
  0.695543908776066      -0.652758795512804      -9.290585010045420E-003
  0.904849531267451       0.807801065244764       -1.16061315591216     
 -0.375549904542966      -0.330473100057671       0.190754566201554     
 -7.012325175313093E-002  0.747966589676195       0.159371458667201     
  0.130235715734930       0.740198160487335       0.622762283764911     
 -0.123356724515881       0.663680585960508        1.11620941256675     
 -0.549149920218250       0.313551884065571       0.997518091685165     
  0.631527006653154      -0.352798654732614       0.265375616873842     
  0.156046084760150      -5.510125084597196E-002 -0.949135643043339     
  -1.38874140261590      -0.400818767423939        1.71923611160917     
  0.270117569794797      -0.621809762323846       0.283616524813416     
  0.403948524044322      -0.652499255716975       4.612490480368665E-002
  -1.21955384003204       0.415891767746738        1.85113951515986     
  0.743973753822715      -0.403949929923661       0.817699700376154     
 -0.624866207350390      -0.672457731036863       0.605258924688261     
  9.977172077001698E-002  0.234099395228282      -0.396381525416706     
  0.185089697658441       0.390601228762824        1.20167968616531     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.7691086417970        11.1851330635257       -9.86498917845175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.7489680690130        8.97568086705810        34.1518042580599     
**************************************************
     Configuration num.   1333
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.262231281962274E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99674802379185      -0.332133660433919      -0.340882951865623     
  5.074103246738546E-002   7.86369798375367       4.133402541332577E-002
 -3.835250160425975E-002 -4.384419055079640E-002   8.15943743241355     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17156057406889        5.61475238795861        5.23535896732141     
   2.26124097210286        5.87373185687200        5.46414294060137     
   5.93473633932108        1.61291075276511        5.12146055249372     
   6.30047530317531        5.89784690218058        1.14590569057725     
   2.02592808353440        1.99941200106605        5.23500914889266     
   1.97439985970816        6.11167121734574        1.06236567661109     
   6.61355850855688        2.12777104726774        1.16199278523825     
   2.41981134350700        2.40016082906027        1.08614787990831     
  8.685064237892921E-002  0.462673438655363        7.53705882093030     
   4.33786278484662      -8.007194837019509E-002   7.31554873169071     
  0.126938948507115        4.38274156680562        7.56382267044825     
   4.37278513125671        3.88807799834086        7.33316937906158     
  0.180470858069475       0.167309803082628        3.40112133645067     
   4.09972615731844      -0.141081230691116        3.26629612310134     
  0.495601329369797        3.93903071795091        3.43991323130089     
   4.36553777715817        3.81895999859866        3.08128920661573     
  1.316755642065419E-002  0.837200996677582        5.32435972338725     
   8.00311805005466        5.94157306484773        6.88502845264865     
   6.13141102046502       0.260485897589473        7.56265188312988     
   4.69634279599481        7.41803802204137        5.39894773245657     
   4.27002956271252        5.78438297922734        7.77102192399272     
   2.25830349804866        7.61688334567172        7.03385240746838     
  0.888760921245244        3.80524447795563        5.65550647570928     
  0.270067081045436        2.31631280688015        7.91252556206690     
   6.30160836139838        3.53743386424905        6.92638416275146     
   4.24352066648779        4.32706501658626        5.25834660074367     
   3.99201659749857        1.85874791687489        6.86899433731967     
   2.10609100860821        4.23116191773977        7.72663199280394     
  0.265042186713378        7.65599192217325        1.27031923611478     
   8.01549723542224        5.78541121699294        3.24267517213051     
   6.13172863216020       0.379832566129274        2.84971743348297     
   3.75172703388273       0.301901833123015        1.10422711605663     
   4.86528058595156        5.88130160134632        2.81174709144856     
   2.21553175179422        7.66242035341689        3.66137044267799     
   7.93783279189647        4.30803180462029       0.957837024996941     
  0.768036033173609        1.98940432476230        2.62730213545440     
   6.24368216916119        3.47399587111217        3.28315197285113     
   4.83942940607152        3.60706361745020        1.09132627284987     
   3.94999465496621        1.84210578283659        3.71515701882439     
   2.53521399057168        4.21602758651431        2.56692045330762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.700419789639     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.396161146378269      -0.212518078597993       -1.37053993123104     
  0.229790900893034       0.707795891218337       0.201790394987241     
 -0.115138765194410        1.47638610713050       7.360742197172787E-002
 -0.609707888885814        1.18399170171337       4.262355061602924E-002
   2.25520588774317       -1.81025964378496       0.735519126884260     
   2.14090926652601        1.36954810259412       0.754936323798775     
 -0.991773716075184       -1.49854612433732      -0.431927650589826     
  0.594470200872884       -1.82669575913155      -0.618086905969098     
  0.753608964079937       -1.64799084138197      -0.966427481159420     
  -3.23192173317998       0.615564422450329       0.995698475618393     
  0.814726071254465       -3.58851910426326       -1.04513285738215     
 -0.698896711343078      -0.452886178403329      -0.589529577943742     
  0.354297987853708      -0.170979658779714       -1.50086857110405     
   1.01146380023254        1.08981033190332       -1.63059002362803     
 -0.695446757426352        1.26398040986175      -0.188843459191149     
  0.528003870246988       0.771234785602519       0.242116664664627     
 -0.354406399906479      -0.687296486801658       0.544630580354066     
 -0.266331268510343      -0.311042104258068      -0.710203858614830     
 -0.591321340193445      -0.280427278191548      -6.975976992932273E-002
 -0.148977729110907      -0.309268015934827       0.510262192930369     
  0.770616225349018        1.01580338419048      -0.680823464355921     
  0.715889056838278       0.151083910819904      -0.180734298393865     
  -1.55156393422845        1.84553899901081       -1.39601652802258     
  0.822062221931563      -0.282417895467369      -3.032141703149271E-003
   1.12855510477580        1.14359624689359      -0.691995082278476     
  -1.03456101357559      -9.400227330321698E-002  0.292869309569035     
 -9.790499673353034E-002  0.655613857830755       6.417650993978188E-002
 -0.181419909996913       0.823207020614038       0.357253249299831     
  0.241497464226401       0.640976328534259       0.911273494080304     
 -0.289608030189264       0.285488849020662        1.21062662666770     
  0.494098120042144      -0.517709099782636       0.463791362520414     
  0.175620347238122      -0.146608208731527      -0.980830297986142     
  -1.44755446853387      -0.235589581530951        1.86014536395986     
  0.258230911277233      -0.862103839244257       0.476270350747939     
  0.601433910014898      -0.786763567980664      -0.372903503861695     
 -0.925281026755006       0.294361096742210        2.07207137386745     
  0.704936221700156      -0.170530992498984        1.04137126797192     
  -1.11321479138567      -0.110860611301441      -0.464212489289129     
 -0.269312319384344       0.488262824710022      -0.330123970086105     
 -0.362923686065858       0.199868411654809        1.33310928976958     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.5234177886023        14.4201981129664       -12.4714507768778     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.8545040576233        9.71756962630100        35.4611702245472     
**************************************************
     Configuration num.   1334
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.262231281962274E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98702126677396      -0.354907911261054      -0.336478899783434     
  5.083279410230230E-002   7.87704579055942       4.019661330011955E-002
 -3.836225663408326E-002 -4.385534240185234E-002   8.16151280043721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17220345235329        5.60236231858602        5.24577484505289     
   2.22863211498529        5.87180432484875        5.48603552466725     
   5.92231309996430        1.60157871714307        5.10806107554648     
   6.29405764243695        5.87316377816078        1.14834222619892     
   2.01765550569088        1.99872066637593        5.27549358762421     
   1.96037936045525        6.12948508679254        1.04402661124587     
   6.60741472713798        2.13535144031597        1.18081517676785     
   2.42639410134988        2.38561130774411        1.08505855748823     
  0.110508768219271       0.474951886294484        7.53498500972995     
   4.32013624709613      -9.252969116325509E-002   7.34442096861996     
  0.124016542439883        4.37626357973131        7.55145864812571     
   4.36607297405886        3.88963783251105        7.34852423106100     
  0.186283145886302       0.136973132362224        3.39965587878861     
   4.05676084704887      -0.160401506625727        3.23473323181948     
  0.512349622797376        3.95741332809826        3.42940079875253     
   4.31858873771648        3.79969429865822        3.09776725862328     
 -7.320770912550438E-003  0.863298548213272        5.30242689902943     
   7.98415188321136        5.89120581018884        6.88806839544340     
   6.16213492883390       0.278025230703901        7.64149135440609     
   4.67158711882738        7.46076598132022        5.46379131645246     
   4.27152198109676        5.78132632828194        7.77371008735974     
   2.24767496594333        7.62014851375883        7.04030471213818     
  0.885952437001703        3.80882847079796        5.67791000737907     
  0.308232400353768        2.29215352977337        7.89806270621967     
   6.29967177493608        3.47121935453928        6.85807766327649     
   4.28909177009865        4.29400746821396        5.24497889142025     
   3.95628274053738        1.88159256430909        6.93734979653496     
   2.14038648222313        4.23391663873521        7.77104646973555     
  0.222644130822958        7.65963715450283        1.32982979954817     
   7.95588597716957        5.76434797403583        3.29411777928726     
   6.09453613165794       0.340076777383828        2.83757757682536     
   3.70015594964043       0.260285602658650        1.10423541825187     
   4.85081543370092        5.82633378394310        2.84388045310139     
   2.20384813931608        7.65298677494865        3.64845714681629     
   7.91441597731286        4.27027775209023       0.984152285279974     
  0.737140065045194        1.99742116095843        2.63021643826122     
   6.22352321434931        3.39839356666018        3.30976657952316     
   4.85310329161731        3.54309636980381        1.16650549938003     
   3.94313123979469        1.83354272005649        3.71900393226214     
   2.56286510588074        4.26038905478479        2.55224836052269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.574987343891     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.503069204055845E-002 -4.322304476360750E-002  -1.56284488155285     
  0.535715069334542       0.689291953085126       3.693761854235095E-002
 -0.260416830611605        1.50409242861098       5.761844298633799E-002
 -0.856327908632080        1.29941747908676       0.406934753532172     
   2.28196054046969       -1.80020998969052       0.537344675954740     
   2.10446906427935        1.24786635285769       0.932551836189384     
 -0.732673132538644       -2.06405128000908      -0.414343055864516     
  0.520293283577291       -1.64829366570408      -0.351487116190721     
  0.191712429659452       -2.01199667420325      -0.643688694661449     
  -2.41057326958607       0.884884004263307       0.971375083413382     
  0.827941664691055       -3.98403071935023      -0.749816528165012     
 -0.521650848355314      -0.789241412883682      -0.473388728620701     
 -9.115194913101411E-002  0.358618062409970       -1.56967508979344     
   1.44592139485340       0.987717908566223       -1.31114370802647     
 -0.793398642905536        1.07919874232600      -0.162795717376549     
   1.66801048575673       0.830727289498662       0.550276368404721     
 -2.857911444518075E-002  -1.00518905783110       0.293117708190542     
 -0.134849834487566       0.495628798470538      -0.603195941673570     
  -1.14853579903827      -0.560380271438119      -0.450866876388793     
 -6.217184134041825E-002 -0.614332615644037       0.228352221006228     
  0.843620782169629       0.966225060332583      -0.638002348683730     
  0.383531541817488       0.212389010612933      -0.144074605882582     
  -1.29502122742732        1.87257801017318       -1.51225893493673     
  0.886857506869675      -6.397450457473286E-002 -1.981113459936434E-002
   1.05802943662778        1.40879945448080      -0.131169305210373     
  -1.55965813909032       1.075292563799376E-002  0.319636842988967     
 -0.133256278726406       0.489105003098202      -1.966160346604294E-003
 -0.448800305368683       0.753699246469632      -2.552629608747419E-002
  0.628127123309573       0.424325875265774       0.789723859499875     
 -6.267627081171308E-002  0.256547545105744        1.21557567252084     
  0.338742665721240      -0.632920350958508       0.553574894717037     
  0.163766587680060      -0.194489714241834      -0.864946608466388     
  -1.21105378353076      -0.145107564210429        1.61706777684258     
  0.188324350831049      -0.927011536882570       0.590750778899657     
  0.663233059297132      -0.650344814708823      -0.502997845666297     
 -0.474882641119278       0.197059715056448        2.05637742155099     
  0.642658389476667       9.024193159994447E-002   1.09536197041571     
  -1.58970256543791       0.458950139206814       -1.11666653606133     
 -0.645118713083903       0.642091308068065      -0.321781359702285     
 -0.984154938044495      -1.105240824312551E-002   1.26700915208055     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.2700045357241        17.7712775077774       -13.2915663558869     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.6265257277326        8.76372398388197        36.8343060780458     
**************************************************
     Configuration num.   1335
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.262231281962274E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98018728837458      -0.375682849545235      -0.331014086399541     
  5.093780019235854E-002   7.89132600268449       3.751487445497268E-002
 -3.837808513309187E-002 -4.387343738123065E-002   8.16488028995775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17524456184977        5.58920277776003        5.25450598047138     
   2.19781091860100        5.87018260603450        5.50964740605264     
   5.91205176305283        1.59615632054386        5.09503395449861     
   6.28765096711603        5.85364803525398        1.15061476958640     
   2.01620334734492        1.99553319462220        5.31789297408696     
   1.95059433353368        6.15105703361437        1.02709217246449     
   6.60149347253917        2.14097544226363        1.20013530916807     
   2.43545525724947        2.37003461998829        1.08356414577152     
  0.135403442770298       0.476674169412052        7.53131954713617     
   4.29167959642488      -9.908700814198086E-002   7.37726261117879     
  0.123861457379402        4.35434611456328        7.53595629021372     
   4.36004114380599        3.88848901598318        7.36533702248620     
  0.190953417600235       0.107026946898942        3.39286454446955     
   4.02346185026404      -0.173092367709312        3.20124739543660     
  0.525052838007488        3.98225192883122        3.41904114468166     
   4.28156456404209        3.78849567195249        3.11547576509078     
   7.95361132385714       0.496814084510327        4.95573619891303     
   7.97110396820985        5.85131518686331        6.88128110668542     
   6.19278400555971       0.283808059417002        7.71156900982550     
   4.65233586871746        7.49361346347846        5.52164092185824     
   4.28618428109899        5.78439645887203        7.77406083672750     
   2.23810224146681        7.63156190652754        7.04263660785651     
  0.863405857608384        3.84708272322781        5.68220922626047     
  0.365807286257123        2.27293087895834        7.88415007620320     
   6.30255761125205        3.42733468424003        6.79471715563622     
   4.31128586491203        4.26427701287635        5.23569704133825     
   3.91985520477033        1.91987294148126        7.00551893866470     
   2.18075860343519        4.24951922008085        7.81752452707472     
  0.189081541123457        7.67165411384520        1.40725109881148     
   7.89959427355997        5.74765591372692        3.36232257343526     
   6.06424735098373       0.291742133200484        2.83579748923332     
   3.65757848977017       0.213751379956473        1.10995230365484     
   4.82067071222968        5.77135958621643        2.89887021632822     
   2.19266253483533        7.63246252158043        3.63975916276515     
   7.89947311333829        4.22836108406998        1.00027473229470     
  0.699656524520369        2.00084503004204        2.65870678038338     
   6.20850779084783        3.32349255442618        3.35287962335378     
   4.84743369828790        3.48526994777504        1.23070165120450     
   3.92810913765961        1.83258165575995        3.71410225618629     
   2.58502077030834        4.31101682593829        2.55334589809359     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.724131113981     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.172000281732445       0.127871835529841       -1.61830369893688     
  0.732981646778580       0.709209534019214      -0.179033086311830     
 -0.307551496035125        1.30289759295926       0.107363502864323     
  -1.04471006602090        1.37075299244284       0.767104165749670     
   1.95813363761189       -1.51393021322980       0.370724792471317     
   2.00147711848125        1.05798080652505        1.08009531635964     
 -0.388535586969395       -2.59051036430546      -0.424650907662121     
  0.365225141381818       -1.39072980371812       2.136508533998575E-002
 -0.373231766199641       -2.23309070089481      -0.441130683293155     
  -1.58246169020612       0.914988495994022       0.775386678235236     
  0.843672955622950       -3.85864311011711      -0.556580521347271     
 -0.507216174223624      -0.835301081705622      -0.502813308230320     
 -0.467847110988289       0.870122962406936       -1.30658534170310     
   1.68161486757715       0.815265679933436      -0.955784465945493     
 -0.839690301700577       0.900007364622944      -8.351399428939982E-002
   2.49036571032449       0.900713066858444       0.923442474547699     
  0.310361545763566       -1.15368638002755       7.206837166917023E-002
  8.680991894502459E-003   1.01546291258279      -0.310044331759818     
  -1.28592093289892      -0.682890218971937      -0.710356448832324     
 -4.512870459141140E-002 -0.684467942530605      -3.338676208199956E-003
  0.892702808582335       0.700732490923876      -0.553750366858370     
  4.952268287277749E-002  0.342500813428025      -3.297452572023003E-002
 -0.798927652497796        1.38862605370942       -1.56780066211817     
  0.818322618184168       3.878422553072948E-002 -2.952272356525414E-002
  0.970042367751028        1.52594166043637       0.399917573510835     
  -1.89367012234124      -1.522666021756345E-002  0.215794183172516     
 -0.193710062264243       0.344992447745538      -6.879802024563514E-002
 -0.722006172410679       0.555879974815441      -0.416422090079497     
  0.904296782061504       0.103732725980996       0.592666685322768     
  0.134592680502429       0.180545157852336        1.00802581658198     
  0.184302399266196      -0.669346067378534       0.539655053678975     
  0.131293724151112      -0.154200026559290      -0.700308905752135     
 -0.753016684316859      -0.100433373944785        1.11714536668178     
  8.548631968985135E-002 -0.856073825952468       0.632591846433756     
  0.603832857433515      -0.370832560414094      -0.472844581599595     
  6.803034301011068E-003  0.206216864239147        1.83313314139883     
  0.548959280905248       0.387844075394456       0.901822640020179     
  -1.88752945069714       0.881619774747597       -1.24635844192921     
 -0.924936250018832       0.745852816348496      -0.319074479040271     
  -1.51933681782504      -0.267129769568272        1.09980972286726     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.0313568353503        18.1952922940171       -14.2521056093548     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.8539849044241        6.04003211042373        37.9968773928303     
**************************************************
     Configuration num.   1336
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.262231281962274E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83479897221551       0.182043199583883       0.394575560469054     
  5.225753302066383E-002   8.17272919115502       0.145313007401017     
 -3.831538931509210E-002 -4.380176416079055E-002   8.15154184874858     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84475078550481        6.30119550039380        6.16585123400588     
   1.90773770054330        6.10602962693957        5.53834259065701     
   6.14998983185831        2.36162448265746        6.13231931784087     
   5.99907992982814        6.30653003171966        2.08294301032927     
   2.02378844123169        2.20782019368922        5.74667814488400     
   2.26049299385868        6.40902030665725        1.84844174978134     
   5.95444623016014        2.07096629810219        1.65438604095341     
   1.96326281851719        2.48419109945823        1.60147969234221     
  0.255427082570804       7.132436676267026E-002   7.55705189159979     
   3.97454261165402       0.364081512159555        7.79420256494956     
  0.104811726150972        4.21733022898588        7.71634472057271     
   3.99437987467319        4.27943901733906        8.04842564040896     
   7.75253189503967       0.418393152166699        3.93854136686814     
   4.07614902110933        8.24320985425538        3.98897422205071     
   7.82399944319852        4.34027309402353        4.03887071471728     
   3.96114333702635        4.14582013216042        3.95005209764651     
   7.57258752444994       0.744222522766446        5.97727566220203     
   7.84097860823718        6.45928121924661        7.66215478242717     
   5.75990211499999       0.733699855753458        8.17542466972957     
   4.20856433823483        7.97838910898657        6.27318712159380     
   4.22665129027168        6.08779189029837       0.523330787005612     
   2.16325342894189        7.90168134749407        7.28935219692826     
  0.337001330281611        3.77999968637795        5.64491964472919     
  0.420227850319272        2.12900870086969        7.85459899726059     
   6.15947657054897        4.00364617675257        8.02482375188984     
   3.83711656065737        4.70248461822407        6.16580801332200     
   3.71875990253813        2.36661385664954        7.42407950076723     
   2.13533061362549        4.45874707355577        8.31785141663135     
  0.208650711739477        7.86010590309492        1.53280421415120     
   7.72825885676791        6.51701921095121        4.46849230742923     
   5.80692035971253       0.137381796332261        3.31625780350830     
   3.52239990959684       0.372723120491916        1.56029184218106     
   3.94006585048560        6.25709661818104        3.86374536289195     
   2.07667208504182        8.13433695882221        3.94103722396334     
   7.69070295359904        4.89240946675673        2.18203107415928     
  4.487001486742843E-002   2.18617737062156        3.07176535148521     
   6.05531021888831        4.45204176342815        4.40316675218475     
   4.27913617909135        3.67570575353243        1.69529377189180     
   3.97576696961756        2.16783482234194        4.17592990238779     
   1.93107501464321        4.25623898997035        3.61323909828976     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.346079163246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.466648427845571      -0.343462950512301      -0.759330022677839     
 -0.143636264936239        1.15264073046211       0.356978909614125     
  -1.75806267061664        1.23639171310334      -0.428995190414189     
  0.561603283989636       0.518162290811576       0.586963766465268     
  0.725055027046588       -1.13431083500395      -0.585476348747960     
  -1.11397409558669       0.649030619218770       6.804392482587600E-003
  0.406660789720499        1.40400092084461        2.70900201334651     
  0.854315737333074      -0.825137197654455       0.737398104307339     
 -0.689553088974722      -0.733716204597617       0.511263003153531     
  -2.55783200140432       -1.05646819133206        2.03450771354636     
   1.95628995285021       0.810532704822000       0.658629138084466     
  2.537046975145217E-002 -0.866101288368500      -0.369464757431183     
   1.04531564206936       -1.61963737878031      -0.586874359673136     
  -1.94598277268581        1.30697843244965      -0.131554665526407     
   1.19284097510050       0.737973392362994       0.350083931117828     
   1.12823951269835       0.290318427526721      -0.190751544131250     
  0.847218654724092      -0.411485913600994      -0.186429779751314     
 -0.786610433476455      -0.589962728155073       3.351127001119846E-003
   1.48562724383259       -1.56499439632636       -1.71101417881997     
   1.94942111443922      -0.514730117121803       -3.13514015596314     
  0.760656611625111       0.439362621946761      -0.554860456115406     
 -0.579756203491320       0.831418960480253       0.857403589120285     
 -0.100630157452589       0.195869815247040      -0.229423174870515     
  8.438345101013649E-002 -0.196598476425750       0.378127127608446     
  -3.02402491263626      -5.104272260270747E-002 -0.933353957751846     
  0.129970665779837       6.570257187220296E-002  2.979163007714011E-002
 -3.150522762843028E-002  0.557455327139110       0.369973426623564     
 -0.624441285618611      -0.199341615634437      -9.185166123946001E-003
  0.485072733863226       0.415040137751192      -0.112565223801918     
  0.133254673664753       0.834022351104901       0.519312146045855     
  0.558810109057136       0.360316172721929       0.363616777629594     
 -4.643009373236633E-002  0.749380794856505      -0.572769775570917     
  0.328019741097751      -0.124441572133745      -0.789850013323607     
 -0.105325544032681       0.205449039026307       0.713802875323780     
  0.818565019464789      -0.775204417219239      -0.715309209872691     
 -0.231520884783274       -1.20830886797183      -1.633343511367550E-002
  -2.15392347311101      -0.445663132948342       0.197477489638351     
 -0.865021932125251       0.402413459334107       0.645849549622848     
 -1.619506557584157E-002 -0.530412784025698       0.453496483765713     
  0.871074520162144       3.528316019782633E-002 -0.470421602364929     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8934090878685       -29.6256992743011       -5.77522239410935     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.0070923330522        5.79371469365147       -26.6078128078720     
**************************************************
     Configuration num.   1337
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.262231281962274E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84978266280606       0.195004936832687       0.385094360404355     
  5.219124835170921E-002   8.17389534334383       0.161139104227062     
 -3.829088533977442E-002 -4.377375146491109E-002   8.14632866459863     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83845785760497        6.32951175135149        6.18657297854162     
   1.91166424735385        6.11563576452587        5.55468784695338     
   6.15626464769485        2.37404000111386        6.15340305507255     
   6.02401691124260        6.31800724632037        2.07963557937614     
   2.03209498284985        2.21627327802129        5.74659384338860     
   2.25926839899556        6.42277004284903        1.87760930133378     
   5.97187322092453        2.08578227509258        1.64975472808557     
   1.93085008138001        2.48496593212619        1.57103801804221     
  0.244111618659321       3.413620663956833E-002   7.56170237311822     
   3.96613497704801       0.360154669195665        7.75905671331850     
  9.851486830232202E-002   4.22161535396884        7.70145759019798     
   4.01354032873293        4.28156364763345        8.04573317127691     
   7.76423936764161       0.432407425559646        3.93168033730867     
   4.09052158823517        8.22437843989761        4.01783751085882     
   7.82812394414518        4.35532338200121        4.04094270812709     
   3.96417167949723        4.12916427401141        3.99956864159532     
   7.54093483370528       0.669166037974949        5.97996792889394     
   7.82918834947332        6.44389918831312        7.67870810382689     
   5.81634707122052       0.747832081242846        8.23204131431192     
   4.23284312541914        7.96375987892355        6.25198408363027     
   4.29427066258008        6.10124341142719       0.453808718770838     
   2.21348079434329        7.97300273070990        7.28058436907335     
  0.315089298390177        3.81851670553579        5.67392230804902     
  0.469546043668270        2.09946476981291        7.81580269943536     
   6.16815561673235        4.00428692989846        8.06545983310379     
   3.85904663935160        4.73698020979427        6.14456620407297     
   3.78759847862963        2.27290166355615        7.38313809327295     
   2.06779405177535        4.44187210930031        8.32865072635299     
  0.275503187832314        7.87795100256091        1.51908258071107     
   7.69803493591656        6.50006067691435        4.46531766939797     
   5.91242951453789        8.29813584966321        3.51162721253351     
   3.58057461216691       0.336966983461765        1.52703652656340     
   3.88037747331235        6.24873058613769        3.90843494105792     
   2.07550924363647        8.15730290419132        3.91835288643027     
   7.74911206350311        4.91840694750801        2.20021522308009     
  3.370760143305231E-002   2.19415372143672        3.08950754884495     
   6.03488158878309        4.43386093170656        4.43052900950553     
   4.27833544131074        3.66443910271655        1.68922535727957     
   3.98913052210333        2.18271863328601        4.16821441156164     
   1.87447589876086        4.26353922968804        3.68550856403379     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.981506246259     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.700685430010218      -0.527572370124644      -0.760258877854534     
 -0.271937018325235        1.12243540017416       0.398884489845019     
  -1.40717046070176       0.851293447376543      -0.522399609289312     
  0.412616683852369       0.592351723850258       0.501288258140871     
  0.565535818459146       -1.17961820237692      -0.533876523784576     
 -0.750821577102589       0.551342732339409      -0.250776107462652     
  0.195689159714279        1.67576820494354        3.26800121767726     
   1.00593208375567      -0.858989106744835       0.896524749119426     
 -0.713306024223539      -0.333984953178455       0.301023634965732     
  -1.52415911982148       -1.37420544294656        2.17605486368395     
   1.82913500039381       0.640751505374904       0.808061659243224     
 -0.129286609251138      -0.944522794661718      -0.582530477758594     
   1.08526882578455       -1.67778083484641      -0.464637971317604     
  -1.66516494467476        1.55435545174616      -0.270397869620776     
  0.462966189943309       0.923681263778314       0.611316056570568     
  0.959094606590768       0.634751579434018      -0.408151807809467     
  0.803272399348657      -0.113783467644773       0.355441484288619     
 -0.692247080139984      -0.746357037104941       6.233804003756181E-002
  0.621089978467088       -2.26032314592282       -2.58171152094972     
   1.97547481626035      -0.212646452889441       -2.90851630684045     
  0.426473196852367       0.707909897980607      -5.599838596462262E-002
  -1.04527868579771       0.475060973537702       0.825221429707285     
 -0.119396427409403      -0.139149970085857      -0.533316896017840     
 -0.162867564336710       0.408626774990910       0.442985633115547     
  -2.33443109023967      -0.171698295428579      -0.930652890767887     
 -0.111600046513413      -0.397793880722434       0.359864267278153     
 -0.248079543976726        1.48312485103632       0.282119854866256     
 -0.116324676296494      -0.149383944957876      -0.210664859708214     
  0.419776645155556       0.261912159607787      -0.333586702956202     
  0.458684136441385       0.139006695023996       0.399996672957179     
  9.903165867046566E-002  0.317738420425492       0.194933885920191     
 -0.281939804125046       0.709662545215555      -0.336376559012762     
  0.503608053688914      -0.273713094851492       -1.08862887159586     
 -0.324605062185183       0.178404709830210       0.765000918283023     
  0.561110744684273      -0.811186398275791      -0.460880204685756     
 -0.133865369088353      -0.386202628538691       2.063211210234245E-002
  -1.52943778822827      -0.498683745413453      -9.645537886303221E-002
  -1.09298862456674       0.565736690900450       0.688306194158671     
 -7.435284368789573E-002 -0.686263749882584       0.553885317485180     
   1.63169691952460      -5.186450271170452E-002 -0.609831246606634     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.89756917402815       -26.8609785248189       -6.40459020273687     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.1376820807167        7.11504482749903       -29.1626917418999     
**************************************************
     Configuration num.   1338
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.292244973470343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10312113069209      -0.381363977132627      -0.149171159152281     
  5.068226858240722E-002   7.95264334600654       0.177409459548010     
 -3.776195100072428E-002 -4.316907909747094E-002   8.03379867405964     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.92723563597773        5.60996074304875        5.42070268883377     
   2.08771406878304        5.94353825124118        5.94818911180952     
   5.63583240293765        1.56329221433452        5.72424001285438     
   5.98888156068225        5.84892694396762        1.70553308805737     
   1.73745107884056        1.75136388369333        5.52794926957284     
   2.03704980311943        5.76489992597483        1.59276069165913     
   5.95497586763165        2.04183383826183        1.95336465250890     
   2.01907499555150        1.85098496407452        1.82902182120709     
   7.83182354733054      -0.385476963609354        7.53966393838044     
   3.99956450086171      -0.198488474076742        7.72794516069824     
   8.06784843120045        3.46574508249926        7.52848580160121     
   3.99182237417426        3.82291657447840        7.68831403540353     
   7.84686774428354      -0.326180909464334        3.72474861044417     
   3.99950193296971        7.69479567687577        3.81940933409367     
   7.98105981827790        3.77141810936824        3.68822154620134     
   3.79404177409412        3.80713506726512        3.75011239547141     
   7.50760811387197       0.116646379466030        5.65958265660805     
   7.45098575665860        5.68612600299290        7.48227790725429     
   5.77498719814853       0.314065336217581        7.84214624374428     
   4.41450723171027        7.63412975538775        5.80713296661708     
   4.12224653397478        5.80699469837733        7.87665416267748     
   2.13882814126793        7.62414927539225        7.69139196203012     
  0.403293919579906        3.70493629930184        5.49176897775791     
  0.309095804207292        1.94202374071174        7.96883272523151     
   6.31310728767210        3.60103157737086        7.17523763893251     
   3.43238820196735        3.97076979639924        5.33833268935359     
   3.52643350615402        1.98717122984104        7.14511896639684     
   1.88449023261334        4.12244195399538        7.71210539397532     
  0.237538097397034        7.36589611238328        1.73293282884258     
   8.11338017039135        5.62690604128125        4.19368902464814     
   6.12289395610887        7.22167928880019        3.53682168991880     
   3.82746704144760       4.398121456109058E-002   1.85202223569023     
   3.60456547834723        5.86839626163412        3.60981644563478     
   1.75013046448371       4.332171290355469E-002   4.08016241510004     
   7.57633959067005        4.12338577375308        1.71133341515851     
   8.03563743463281        1.59884226041137        3.19706800876350     
   5.77054065228773        3.84470499984732        3.84182044805719     
   4.49449880931367        3.72456813640420        1.74761904113396     
   4.00973267944668        1.87778220453122        3.82141851361550     
   1.97349801808956        3.79833795197566        3.14820478402195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.163156585841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.936380927181964      -7.666758305987936E-002   2.19911046838139     
 -0.937427458560177      -0.412838247778874      -0.724671871826337     
  0.877752293152287        1.71588414022627       0.981275563028556     
   1.06498018431252      -0.962940893600350       -1.69585984036690     
  0.318380997111871        1.67994099862533        2.27649624696391     
  -1.13195672442132       0.953093991586218       0.336947784315622     
  0.642843496018365      -0.459958670080485       -1.18746477308886     
  -1.14127991923339      -0.852667173025531       -1.23803441932044     
  0.472681405102115      -0.129037108614327        1.04436812076709     
  -1.38853620691555        1.47608448676529      -0.465071569379846     
  0.493384510729725        1.00536377726095      -9.196994591561237E-002
  6.147899346395654E-002 -0.577153930588900      -0.246209407705263     
   2.33099661460980       -1.35842318039288       -1.47266991987408     
 -0.404879591606173        1.12793462959319        1.00734329413834     
  0.450254762929702      -0.444379348263026       -1.90432274347532     
   1.83365021650897       0.491537424986538       -5.76115302375824     
  0.352630406474386      -0.352482152677762       0.114911508687078     
  0.586765885561688       0.658942560226398      -0.963035198196505     
  0.642502902479409       5.337223094971730E-002   1.20966768767458     
 -0.908385646436220       -1.24157319211668       -1.78930204869461     
  0.283631371686162      -0.343933510232164       0.300533286779514     
 -0.336385443375593      -0.760811162910775      -0.483542206083246     
 -6.088487312153906E-002 -2.736675058913243E-002   1.26275218459792     
  4.031659909827381E-002 -0.276412119470724       0.703892222706162     
  -2.94004444544257       -1.53613075586693      -0.583868607775801     
 -0.383343179850800       0.758153441425827        5.69601350894439     
  0.987948464077362       -1.30298788519049       0.746356598370737     
 -0.231800464964133        1.22719170129888        1.31399565215598     
  1.557021303501899E-002  0.967021157733610      -2.403180751983831E-002
 -0.119803882372181       0.174503405573966       0.506314525019398     
  -1.06279343039305        1.39569270234584       0.359928399456724     
 -0.528067434939321       0.378600288637040       -1.17108085074486     
  0.358873486236055      -0.784534849286254      -4.384624125432232E-003
 -5.009552764237608E-002 -0.175342247374021      -0.478519173249458     
  0.423280212085930      -0.998199222170027       0.886314492089113     
 -0.751416694249603       0.468100802131935      -0.203869562133388     
  0.779780562544321       5.061426299792289E-002   1.06456303276462     
  -1.44612166092165       4.057456078526909E-002 -0.766864952413430     
 -0.117309342843667       -1.23332209426899      -0.235869844381903     
 -1.743818886626661E-002 -0.291684325940474      -0.498618842040738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.7250895746228      -0.947741430858464        28.8492422865733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.4909698270060        7.35911661599012        3.95975745631280     
**************************************************
     Configuration num.   1339
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.292244973470343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87759697407949      -0.235146353644864       0.155191720509115     
  5.103498906361727E-002   7.87106758082180      -1.144033128766671E-002
 -3.935425667950784E-002 -4.498938678741861E-002   8.37255932895414     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64804209616152        5.55394256639781        6.16304286546522     
   1.73422809954369        5.88208111970415        5.85956578691283     
   5.55603163754154        1.93433192919012        5.90268775882646     
   5.59109259504310        5.76961086637939        1.89641493681418     
   1.35192529018518        2.00959678164713        6.39558732889796     
   1.56231091649261        5.82578891766788        1.81485205167223     
   5.82871454513813        1.65901147137192        1.76438550181244     
   1.72037770080120        1.81396880187956        1.96098661712620     
   7.33236775207703        7.55485781366222        7.96044697004930     
   3.54151807553863        7.69970978504591        7.96689454026157     
   7.41520712812801        3.67546385838265        8.27126281700342     
   3.44995644656388        3.75476185949883        8.07405429514162     
   7.58240189638188      -0.111115491455302        4.11463718062949     
   3.74426729355007        7.73521024223444        4.07570869901110     
   7.66374035320527        3.82747614346506        3.97167407745128     
   3.63414282018790        3.68013134890457        3.98872628032892     
   7.15370206100990       8.168237718016823E-002   5.89031508135763     
   6.51711809062292        5.69692391554214        8.17992949820687     
   5.58256970727051       0.103978283804042        8.37003565601944     
   4.03656521281944        7.22191382899324        6.24474472115974     
   3.65276951247406        5.82957365871404       6.848578204634047E-002
   1.34842238843015        7.54392856579469        7.31432455177829     
   7.63767539415886        3.29635276307197        6.31876146628940     
   7.83725085400221        1.69719154701410       0.279113267614888     
   5.51163191466453        3.33954489272559        7.78454310814433     
   3.55880899314816        4.06140904501432        6.12965472803307     
   3.20489091588052        1.63610226169475        7.70269739372458     
   1.66123638135301        4.04456131650407        8.34882360255587     
   7.76929972601346        7.44299491552745        2.18609749292221     
   7.51271344032046        5.59972332995132        4.68661854086464     
   5.67536372383096        7.53849550823286        3.57126778866623     
   3.20957921691031       0.128376868553149        1.62732926848157     
   3.47496006743182        5.85888825874278        3.55369281672232     
   1.68195870884301       3.561872506393333E-002   4.26555576531689     
   7.56370365460949        4.08297796145437        1.93513957482685     
   7.69144999644312        1.85743846161928        3.65082046463024     
   5.61907931942513        3.65340408916226        4.28277403038205     
   3.58634314372929        3.43127754000471        1.82746869230991     
   3.78845530367770        1.91316146645419        4.36918571481373     
   1.77122615760911        3.84805955334975        3.91389510118860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.704416220644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.37596982119439      -0.358663928882796       -1.14744324149159     
  0.858379525590867      -0.427304303253593      -0.658609190722166     
 -0.509869034915482      -0.778875241021459       0.886889658127148     
  -1.22960656395752       0.378001387474098       0.388316936952234     
   1.31320337685928       -1.41298463924208       -1.52498165864608     
   2.10199210502787       0.382431255539811      -4.032606328817614E-002
 -0.445643712370714       8.552650663581416E-003  0.371982806198528     
  7.494016772988094E-002  0.496965834574190      -0.125103432023298     
   1.43257558598107       0.365546453049190       0.628847034832162     
 -5.473236777832738E-002  -1.12025554386925        2.15119818318770     
  0.569869263648333       0.229436734605347      -1.757652401481067E-002
   2.20750428332384      -7.437176703522072E-002  0.873830682697927     
 -0.300011365759441       -1.11427305366950       -1.15914960789559     
 -0.583610740591437       8.022123613182154E-002 -0.578147039857100     
 -0.728303154945830       -1.80401728669254        1.05310589269588     
  0.685342679257269        2.17553731282999      -0.545993308892457     
 -0.453500077871877       0.753641679818822        1.46101947886215     
   2.82414234418413       0.215902186036496       0.263193192566420     
 -0.775486296911307        1.12855182776594        1.08440580678735     
 -0.412453268637297       0.318441646052326       -2.16915782880262     
  0.149241828952421      -0.467151780434824       0.688050391874103     
 -0.588431250367616      -0.431268160851324        1.19663113115949     
 -0.232682062685761        1.19769469678725      -6.358747021628372E-002
 -0.183089375476799       -1.04653296075820      -0.116840098802764     
  -1.13350801298225       5.531294659521467E-002   1.34158899937401     
 -0.767001207670966       0.259634441337781      -0.149913008740592     
  0.168823400995534        1.90312054914611       4.047842350590625E-002
  -1.65676915330122       0.214290168613655      -0.611981243280226     
  0.730253077402707      -0.823864782367279      -0.690385089094712     
   1.12936942983398       8.310504764802373E-002 -0.836148593479316     
  -1.22443864560145       0.785426369308659      -2.717060827291443E-002
  7.092211064581277E-002 -9.737706415327034E-002 -9.574999511848052E-002
  0.230832075919384      -0.806285994687224       0.231618236866266     
  0.629134046603044      -0.196019132439961       0.169091074109678     
 -0.992884243913974       0.517818556781926      -0.444719210589115     
 -0.829226054274733       0.413084317484702      -0.180749429673616     
  0.196649667233392        1.03799014228283      -0.817697981843560     
   1.06899251610254      -3.738299929501171E-002 -0.403338285813875     
 -0.625836529275184       -2.35486554179538      -0.302107246241777     
  -1.29217117941648       0.356108331626954      -0.135325484010897     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0562427186035        8.64030490315084       -21.7521335031711     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.30944963685038        3.19230708156614        3.28700882020149     
**************************************************
     Configuration num.   1340
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.292244973470343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87218484692553      -0.207068616575823       0.154233185793279     
  5.103367440488877E-002   7.86641582612214      -1.761644810154278E-002
 -3.941796878288554E-002 -4.506222181732097E-002   8.38611398378681     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64881936690505        5.57325526832618        6.18290399497033     
   1.72535785531090        5.88457353670725        5.84850655354013     
   5.54327935296307        1.95565168133221        5.89295706222685     
   5.58430046081011        5.77514702440925        1.91507659741263     
   1.36177358719074        2.00516106317424        6.41129222117991     
   1.56097826473106        5.81826352303331        1.83015254000230     
   5.81881126004703        1.66839877661367        1.76560404110356     
   1.71385012255174        1.82638123643978        1.96800235697075     
   7.30354546322603        7.56717408918582        7.94623492879156     
   3.52260267658138        7.69960044232372        7.96777080985567     
   7.43027942495763        3.72191795567367        8.25421301559060     
   3.44095994859169        3.79060088091585        8.09892470666844     
   7.59133089411960      -7.902952666157803E-002   4.10653278167132     
   3.73798711760341        7.73443747001137        4.06125217151752     
   7.64298669849252        3.83358326897369        3.97157682471165     
   3.62877886818185        3.69523719998219        3.95365958973901     
   7.20629257042415       0.111769082949819        5.91151935800098     
   6.46206665724494        5.78213094644413        8.20132944031779     
   5.52688217390724       0.147543933333550        8.38014472196246     
   3.99778058941001        7.19283043083227        6.20206928899980     
   3.60022764354761        5.81005065693824       0.132484977358612     
   1.31291127596445        7.51889102460870        7.26220619460605     
   7.60975967471903        3.31795231418436        6.28265397681318     
   7.76845641058779        1.66945589561678       0.290316896933884     
   5.49976795964983        3.34627832950910        7.79093910719943     
   3.50760373593797        4.05006823013260        6.20436260048557     
   3.20348758068823        1.64759855782540        7.70692577757410     
   1.63583951519469        4.01151722885211        8.38710563030418     
   7.74883143717235        7.42707925640109        2.23149513007698     
   7.44930315820111        5.59312254872586        4.71418374330380     
   5.59727817629110        7.59929032280903        3.58135294185402     
   3.17192905783537       0.203237758043610        1.63290446337206     
   3.43523508706838        5.90175295397512        3.62189296259395     
   1.67828107405881       9.278636048387451E-002   4.27788589205968     
   7.53842200223649        4.10918664724995        1.93337840143396     
   7.65061735828384        1.90570980167513        3.69846598354239     
   5.61841217342493        3.67603613826256        4.31160371676560     
   3.55341212184818        3.49009599497294        1.84698688747161     
   3.79477128782460        1.86322942878443        4.44895957771089     
   1.74758064885125        3.82516059221474        3.91865739860591     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.610199195078     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.66385771530445      -0.556047049886108       -1.42072854708514     
  0.902296257802813      -0.558291465933753      -0.947693628288599     
 -0.147407712078200       -1.08017958283263        1.20640719017461     
  -1.09141908758211       0.439826008037506       0.494528635612215     
   1.03545482044234       -1.28222180233964       -1.78578086403661     
   1.98787042387048       0.277138564197921      -2.700225461609976E-002
 -0.443885372810020       8.633586071017044E-002  0.242451415272694     
 -0.332091247531983       0.753994810153397      -3.269469386466614E-002
  0.852076588353497       0.937963347832730       0.757083174226723     
  3.682528550644420E-003  -1.06150967315152        1.72633542395300     
  7.561582614944501E-002 -0.201780145146984       9.067462206876326E-002
   2.05736494187021      -0.449068261882140       0.867846651166301     
 -0.711966287903710       -1.03904904765763      -0.180584486832240     
  -1.04096582835156       0.720445999974066      -0.123973209594956     
 -0.844501848174182       -1.56253275785264        1.32359748475689     
  0.539550861004305        1.21536520022197       0.137910952479453     
 -0.853679924352727       0.730422514390841        1.02040573568049     
   2.86976040428024      -0.414087019749780       0.473156326902595     
 -0.196418223565114       0.905906790257638       0.898991873568236     
 -0.527032717340922       0.334908550613851       -1.10036890902415     
  0.215571317181313       5.950849907561126E-002  0.525945166768302     
 -0.312221078454671      -0.242391928691212        1.80564514623491     
  6.179907451577932E-002   1.16828971194170       0.204594101195272     
  0.208196423369667      -0.652887036274263      -0.165568605890413     
 -0.864781534729281       0.439307044924922        1.50322763162391     
 -0.684955787675870       0.395784367889639      -0.400885543390591     
  0.172306395028875        1.65389563934482       0.211615905289636     
  -1.62151103108415       0.209377386340736      -0.623485533136328     
  0.679964713476028      -0.781699022194609       -1.14087281866811     
   1.47677231728107       0.153394772857384       -1.22072969255543     
 -0.237022291749694       0.451582870149761      -0.338718823997155     
  0.297469929641769      -0.623642978123819      -0.271005622739739     
  0.156359442305146       -1.21277425290772      -0.169964818050399     
  0.604471674218520      -0.352889024286549       4.988137951826035E-002
 -0.937792838375804       0.589727440187317      -0.275663531049531     
 -0.749391590689034       0.313146074983324      -0.593498375455577     
 -0.388302530589346        1.09766571179454       -1.10993022662177     
   1.15125705597366      -9.765031822272245E-002 -0.550125005502214     
 -0.919086412240677       -1.16663601026098      -0.857174559119545     
 -0.767645775392105       0.408517174192771      -0.204609497382227     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.1545059362777        12.1130788621943       -17.1196975858564     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.46161910184877        3.07509185092624        7.26097124764183     
**************************************************
     Configuration num.   1341
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.292244973470343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86873661914694      -0.179083248897225       0.154422980390296     
  5.102553628026075E-002   7.86089520726020      -2.353627219946668E-002
 -3.948396841934117E-002 -4.513767193181914E-002   8.40015530786579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64806347942269        5.58954974296522        6.20287586990394     
   1.71923078303489        5.88581771510468        5.83742012437004     
   5.53350361279082        1.97150683881060        5.88763576644631     
   5.57811635875654        5.77943903608570        1.93588353780999     
   1.37442953497881        1.99804141732109        6.42593012555889     
   1.56151818879491        5.81144206562560        1.84643166889550     
   5.80806642586277        1.67632098175481        1.76722034220436     
   1.70624829168600        1.84078163692861        1.97665178995459     
   7.27966763281408        7.58474764963424        7.93496164314717     
   3.50636708059903        7.69621708745919        7.97871258660661     
   7.44663150841056        3.76790668393800        8.23615725699999     
   3.44132092243508        3.82316582904562        8.12851093447746     
   7.59960186668731      -4.988717466213281E-002   4.09606157883305     
   3.72897955774396        7.73700933241246        4.04878922661916     
   7.62200799120864        3.83185527577787        3.97971683553760     
   3.62398475102682        3.71673482887698        3.91873760754388     
   7.24897485883141       0.155493848236323        5.94660843777355     
   6.45102060783796        5.85704069210737        8.23286887596804     
   5.46103002388119       0.202489499679954        8.40252327339025     
   3.94875284244131        7.17255819241435        6.14702960138442     
   3.55080916956093        5.79537368221143       0.205416746124013     
   1.27654656688525        7.48824562107373        7.23453880199004     
   7.58254830253157        3.35816752319708        6.25570843004670     
   7.70389756246906        1.64066599064355       0.304644991109795     
   5.48192020954043        3.35531055694174        7.82107857086713     
   3.44365436591400        4.04728717302552        6.27499672196382     
   3.20815016606274        1.68206201498198        7.71353130014144     
   1.57857580682898        3.98557791101047        8.41455026310981     
   7.73468590535778        7.40195266876925        2.26458910641891     
   7.41258453350682        5.59640914763406        4.72653119405146     
   5.52472950537649        7.66384744004660        3.58638194970444     
   3.13887715520498       0.272678219320782        1.63114310080935     
   3.39660563435176        5.92816154986702        3.69128396406885     
   1.68243426462417       0.140474267805290        4.28959514272558     
   7.50460107445780        4.14199633013529        1.92799563693914     
   7.59612408563682        1.94769523070947        3.73553004382896     
   5.61803155190472        3.71408602234618        4.32312956780327     
   3.53820171760536        3.54478017354060        1.85387972568112     
   3.79305518781721        1.79074334103497        4.51386970598897     
   1.71149378573607        3.81199512035432        3.91915955050997     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.469157902837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.77189051642386      -0.556813806424830       -1.53883936744831     
  0.901202349000265      -0.675317428207648       -1.21164465261630     
  4.329794949715782E-002  -1.19855262823665        1.36114018619721     
 -0.930990390184863       0.485482301119245       0.568177124107310     
  0.843823565045858       -1.17082775724417       -1.92837163457296     
   1.78080912976257       0.148720700807851       2.530688487121482E-002
 -0.537937170907580       0.243024210775817       0.236423964506406     
 -0.689277600127616        1.00102869115603       3.758399399127507E-002
  0.316790191625682        1.45597597593252       0.997174655050516     
 -6.844256501900486E-002 -0.690294715824354        1.22739932252387     
 -0.415656705467913      -0.591234994514220       0.283960496202887     
   1.41223973608443      -0.845055166917656       0.987621306693324     
 -0.898063182824013      -0.913786502054386       0.932540075182971     
  -1.67499413742483        1.12886311419601       0.343780043309524     
 -0.912718412358471       -1.00200438697606        1.36388906322788     
  0.293074063372786       0.512425187910719       0.641643139816821     
  -1.20142497077732       0.693763338887401       0.266587041943894     
   2.54826117019707       -1.01598844537968       0.370859211116326     
  0.524349462037274       0.436274972645869       0.539570261396368     
 -0.407577759877656       0.224812049685636       7.912103493903513E-002
  0.372057467256850       0.587047061787303       0.236636609979474     
 -1.152053825046070E-002  7.369327495859815E-003   2.30332386778206     
  0.280056189949290        1.05082290262587       0.815612439598451     
  0.644467945073713      -0.205001083812261      -0.249427249392013     
 -0.318292880372716       0.776733159407880        1.43092468453337     
 -0.437227558454434       0.493714438667378      -0.751182124234300     
  0.120472943687750        1.04278586978572       0.348543808893299     
  -1.16938822250442       0.210399931714614      -0.622527840112267     
  0.607555954353766      -0.684067557557782       -1.48805123769756     
   1.53152298564182       0.373371969767288       -1.31535595951305     
   1.01445905610762       5.405350354258523E-002 -0.717661990204419     
  0.494721382508616       -1.09584273333202      -0.358793146135567     
  0.108876361739100       -1.64467562586712      -0.619004902312630     
  0.241395196209127      -0.390574981500592      -0.105952534875486     
 -0.899957712734473       0.509000244111842      -0.408732611093476     
 -0.621551170692196      -0.116773937409291      -0.858508876936376     
 -0.832684686650338       0.988316961654799       -1.15816793285247     
   1.09009805833130      -0.196238104911331      -0.564559669372861     
  -1.04970352474655       0.179668739075524       -1.18982028695976     
 -0.290754768860275       0.407137078727616      -0.291864078150732     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.4549533065406        20.3938022972143       -17.2207701747708     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.98929874395429        3.52285112712770        8.94567298934092     
**************************************************
     Configuration num.   1342
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.292244973470343E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86612784464851      -0.154909865640637       0.153566894576236     
  5.102892584798761E-002   7.85652839123035      -3.032510002333516E-002
 -3.954596658855974E-002 -4.520854760958910E-002   8.41334532576619     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.64673650190375        5.60325811984586        6.21840316733544     
   1.71256164936183        5.88738802918004        5.82549846582840     
   5.52381540387732        1.98283614152911        5.88388152982183     
   5.57082325553814        5.78109857370928        1.95597319391596     
   1.38748405054550        1.98854450774814        6.43727656720728     
   1.56543721056660        5.80668660197322        1.86278026413316     
   5.79703794540752        1.68195495144439        1.76886233205299     
   1.69829946573927        1.85701684423160        1.98343030592319     
   7.25763678895174        7.60602231451346        7.92648137635865     
   3.48939132873481        7.68802209149485        7.99653614330481     
   7.46158840218481        3.80703969464460        8.21775441694566     
   3.44909848348330        3.85238756236559        8.16209807166677     
   7.60331712770331      -2.611629822755291E-002   4.08851656576368     
   3.71317286767786        7.74087747938014        4.03599083095097     
   7.59736868227616        3.82050481112769        3.99396070499121     
   3.61883556972376        3.73965709800402        3.88645679193708     
   7.27527007366605       0.209483445332662        5.97837089333715     
   6.47808994585792        5.91005107127866        8.26661489570787     
   5.39157797290622       0.262225018140287        8.43154110495895     
   3.89293404504365        7.15809691137735        6.09133194169008     
   3.50875243279510        5.79148474121534       0.277916161004351     
   1.23874351117756        7.46056930746646        7.23724634600733     
   7.56166159767498        3.41546946992936        6.24481965348796     
   7.64917592675344        1.60577177727355       0.316184818923132     
   5.45920544903693        3.37165227613737        7.86641458339220     
   3.37219296912686        4.05120026596729        6.32967373286630     
   3.21340996957423        1.72918916569573        7.71872869266686     
   1.53914763964738        4.01179451746641       1.906639782642031E-002
   7.72844236251381        7.36577978578836        2.27262398034570     
   7.40328791030671        5.60544266161395        4.72141848215614     
   5.46981916385404        7.72905809973702        3.57822207006730     
   3.11257840347225       0.321438836296173        1.62233156101081     
   3.35868918579752        5.93384027105644        3.75026629492513     
   1.68918378291503       0.178039229127788        4.29589513232037     
   7.45973006032149        4.17688057368864        1.91565466052889     
   7.53708010962230        1.97761761730855        3.75323457909076     
   5.60362665274651        3.76130383467639        4.31196690403420     
   3.53939368313513        3.59451994675132        1.84654359842005     
   3.77818179038366        1.71241416904332        4.56054872754732     
   1.67099803775239        3.80451618820311        3.91084509114239     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.311252725041     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.75570123653371      -0.451309626755259       -1.54420460592851     
  0.870145393187377      -0.741897458124278       -1.30120151900318     
  3.646295072094973E-003  -1.09566242466222        1.39185276916205     
 -0.736573407659778       0.503648127955945       0.536715246462069     
  0.788032567388757       -1.05377912327968       -1.96445995663573     
   1.44776831207591       4.537404496154916E-002  7.684522047846827E-002
 -0.690975245913895       0.469271364840291       0.281549631067225     
 -0.899568607856239        1.10469087330253       4.180320335107843E-002
  1.240134990900000E-002   1.77010964725689        1.26421880435193     
 -0.251494847088371      -0.178146258947635       0.824158838488765     
  -1.01590298335588      -0.902977414992294       0.632726552888465     
  0.796545194918686       -1.15616615269348       0.983958691479252     
 -0.916327354814571      -0.858428951569917        1.45928552438060     
  -2.16844890222408       0.988139540387240       0.587704728154393     
 -0.850840425253260      -0.222151192157552        1.15035242909544     
  3.036507657349795E-003  0.203722612645651       0.929279132182929     
  -1.44397997022426       0.640052940207537      -0.386275770195101     
   1.97566101712985       -1.48033868346984       3.943819840840893E-002
   1.17775781131000      -0.183423963268687       7.536436093556802E-002
 -9.766876729402410E-002  5.328104285182774E-002   1.10020023210166     
  0.524258962156677        1.03404975186942      -0.100020445601093     
  0.274085680290153       0.153613968490917        2.47007840713386     
  0.384966322749830       0.850382509558637        1.56247109822925     
   1.05514176721560       0.331406718315328      -0.310108342540230     
  0.720518897207833       0.926501926088862        1.11276889399565     
 -0.113505932672501       0.571477972635760      -0.991916000545583     
  2.773335961567649E-002  0.290996770018281       0.448099757224265     
  -1.01950071554775       0.240417971180122      -0.613253434676220     
  0.501469855145373      -0.461548126133264       -1.39206260208918     
   1.29078081707095       0.583330305911095       -1.17515836275073     
   2.03322243594759      -0.310360960387918      -0.989879022105864     
  0.550753844965973       -1.32556075039832      -0.330818901128275     
  0.122796257535938       -1.83142237179034      -0.993016083205948     
 -0.269719891406151      -0.386525459805110      -0.233854972781508     
 -0.830002893376983       0.301168498147007      -0.714989897092544     
 -0.503094133724507      -0.636361403900328      -0.941026456662919     
 -0.934731489016310       0.755478302934279      -0.941074974959914     
  0.905171505394097      -0.354493018321944      -0.523911232375732     
 -0.961588353845872        1.47873540954673       -1.14665463204061     
  6.806715752922249E-003  0.344843347349497      -0.371120266364663     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9224206524741        30.2035435209621       -21.8854485046518     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.494188630831691        3.49584320623379        7.55517232754928     
**************************************************
     Configuration num.   1343
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.367206266453499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91498997758171       1.973909830130318E-002  0.305503827479261     
  5.173696996264897E-002   7.94191418882318      -6.354552998170890E-002
 -3.862910949795018E-002 -4.416040588975714E-002   8.21828534915895     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.32920599290112        6.01030329503883        6.18803744711891     
   1.27399242630038        5.85515766362628        5.76794895327996     
   5.24533420126706        1.79572239968795        6.17063059503987     
   5.32530841528330        5.79718321961092        2.30503235937934     
   1.50791057009053        1.73997529109126        5.97538674257375     
   1.50704796521423        6.07476440639177        1.75606681980738     
   5.32894609315782        1.92609159982991        1.97906507352994     
   1.20025064107119        2.05471110683152        1.72623249090613     
   7.56173691725718        7.71099447077178        8.25850703940007     
   3.72127549387201        7.86072566639437        8.07332569315982     
   7.52380175661789        3.82962680279222        8.09066169411524     
   3.49757156097118        3.93926168219905        8.12269859133297     
   7.29925827552940       1.031291454839488E-002   4.22863140624688     
   3.35289689955256        7.89828989132875        3.98136747093079     
   7.44071590529100        3.86951005263723        4.13154817186967     
   3.46875638669225        3.89750626862436        4.02875596749848     
   6.81578751829733        7.92146358947993        6.14037594545356     
   7.45496461730562        5.81573805594526        7.92745468314210     
   5.48050951157047       3.918957536164562E-002  0.417752764510326     
   3.98835144516078        7.68333529378802        6.04211177688071     
   3.70046425594264        5.81389574412667        8.28679933835396     
   1.67570647695757        7.54199684027402        7.73028107875562     
  4.058239417373007E-002   3.62596215900388        5.64066223443993     
   7.84359307101933        1.92723509231702        8.44549117438734     
   5.59270689249232        3.81963218876092        7.82602336794123     
   2.77951700835012        4.05577112460504        5.87452577777190     
   3.30715866984807        1.88762806027567        7.90970001435578     
   1.52020531953746        4.02575843828039       5.871523184873646E-002
   7.56319643562218        7.72117889768243        2.44403696429094     
   7.39687230397628        6.00942228565278        4.35968729562406     
   5.40398724893622        7.81924037954777        3.68241769179968     
   3.02268646245509       0.294494914840402        2.05555282532020     
   3.19215408530347        5.97936172717741        3.68800164877583     
   1.21669828767801       7.119305430818378E-002   4.21837914343383     
   6.97708379743034        4.12342859363758        2.00418356820004     
   7.04286657982686        1.89434207372760        3.86189876700496     
   5.35438715135034        4.04031080447689        4.66276597037240     
   3.91386669521664        3.87919988818592        2.27358013485214     
   3.49127422726506        1.94356807558998        4.37088745764274     
   1.47445393351935        3.82119275856771        3.29510003600836     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.360392261828     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   2.01389030178040       -2.43881662240196       0.137553806038459     
  0.161253571946030      -0.764816576553504       0.345491343936213     
  0.739253866475856        1.31500486609464      -0.886048755573458     
   1.17794488264187       0.651765812656052      -0.835561231515466     
  0.154272944929320        1.55852086076081       0.635435201185591     
  8.192185728103070E-002 -0.663046294028417       9.863396650673691E-002
  0.434769379540043      -0.336003440919478        1.01583520083448     
   1.62007595979450      -0.183121601722903        1.27797394077566     
 -0.839814201704035        1.14914274335758      -0.172379675621510     
  -3.34766841112142      -0.774310467229402        1.10232119539860     
 -0.573981547429756        1.31140164269050       0.516714246885296     
 -0.211247434147330      -0.871774300646578      -0.679839024831496     
  -2.44966013377767      -0.607209506823520       0.924400488133839     
  0.911678949749476       0.629309840333110      -0.959664003245695     
 -0.636200345677643       0.519318066319099      -0.691073479716515     
  -1.76218499124382       0.340667270370714        1.95121313568270     
   1.13395836710581        1.01208387703789      -0.364624820573350     
 -6.093762145424542E-002 -0.648470250648370      -0.329864956139984     
  0.757250174521065       0.583835858564448       0.353515367085096     
  -1.89131724513658        1.17536338891852      -0.868773970135903     
  0.268131456723418       0.797843865259658       0.645579580205218     
 -0.201039815290983       0.236528820792513      -0.289925766501390     
 -0.231044392850621      -0.267988440704900       0.379688765731685     
  -1.46522928972284       -1.06533467167016       -1.19982386508463     
  -1.46245330769454       -1.12172033277457      -0.414004720451998     
   1.02867613755959       0.102981846932725      -0.182634377646562     
  0.652700797881549       0.554684482694730      -0.121021402012715     
  0.677989486701784       0.521768778233256        1.00084997534418     
   1.56069020562461      -0.454981485326673       -4.08871998925191     
  0.226078275748000      -0.140457769440655       0.315015461282452     
 -0.292457148712413      -7.620878566445111E-002  0.237321897958252     
 -4.268285628517041E-002 -0.178482150471637       6.260979150795436E-002
 -8.156573220952808E-002  0.997073587912748       0.258945161884462     
   1.22072537023800       0.233107851437300        1.31533334465295     
  0.168450204235068      -0.479879026410947        1.83863672298579     
  0.187677946816028      -0.370934983598380       6.743024311180223E-002
  0.513334156753861       0.335788807871777      -0.323438763878714     
  0.614269145999670      -0.926887610988744       -2.39590827072302     
 -0.102063376645685       -2.01267148570097       0.364215659416065     
 -0.645106062036744       0.352951692790988      -4.405461910065488E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.57116243026260       -20.5925572894750       -24.1282559550612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2288733024095        22.4645618112763       -17.2909336062621     
**************************************************
     Configuration num.   1344
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.367206266453499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91451784620540       1.644053967274476E-002  0.305405888379430     
  5.170531039035581E-002   7.94964369653154      -4.602910836898387E-002
 -3.854335736954474E-002 -4.406237492696011E-002   8.20004171192036     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.32942384834896        6.02224784615058        6.18510466980979     
   1.23128440456106        5.86618816523251        5.78703147997309     
   5.25116285831515        1.77596005534559        6.17046610932494     
   5.32310646910492        5.79864095730969        2.32117270832053     
   1.49834015815565        1.72501955512087        5.94098627192540     
   1.49583513954724        6.09930358325277        1.76220515087978     
   5.30656628269720        1.94622677263439        2.00402570555701     
   1.18911573143931        2.05450958068332        1.71632713811754     
   7.52775910400223        7.70537477651290        8.25411391533244     
   3.69751354942917        7.87440952406149        8.06264516036689     
   7.53793089943307        3.82650213337270        8.05291008981729     
   3.50327852181116        3.95211428649077        8.12779882686313     
   7.34813948964987        7.93804088396042        4.18462191867795     
   3.35239082389230        7.90549288458324        3.99141012921397     
   7.44010194431872        3.86369040636841        4.12707295169576     
   3.46433039448568        3.89528516557225        4.03158399504813     
   6.72817436262672      -5.880795620313163E-003   6.22555872783528     
   7.43332000909994        5.82192908120887        7.95866956057516     
   5.51970567652167        7.92505203307575       0.359127299643774     
   4.02576642162160        7.71924627986933        6.02254065806408     
   3.67901421245330        5.83624714648174        8.25050078591864     
   1.66118758810663        7.50159116110240        7.73341732082726     
  3.502472879851403E-002   3.67921743786605        5.67312947879577     
   7.78422599823141        1.93781815705664        8.42581532119920     
   5.60352219779246        3.79102183889030        7.87069368101215     
   2.79300135031176        4.04025760888267        5.90748873880923     
   3.40655072199768        1.82358168158321        7.89441285418488     
   1.44078659241180        4.01780518890289        8.21270225990491     
   7.60975767574830        7.72622806473584        2.45865658639272     
   7.41640186084291        6.03035513061599        4.39454596667989     
   5.45707749764572        7.85088627166138        3.63499765535112     
   3.03545717891195       0.286047173315040        2.06444644628649     
   3.17431939092429        5.93633326079935        3.69969972249240     
   1.20633942045598       7.918712192560630E-002   4.20257135335668     
   6.98897496618920        4.11519246805037        2.01143599051280     
   7.01974646103524        1.86047334115676        3.82696998108486     
   5.34761767391870        4.05179431600110        4.68962289213429     
   3.95698639380661        3.86843081751901        2.29923651283972     
   3.49900531760600        1.86753978901795        4.34352118656181     
   1.43983970507395        3.80376609649628        3.28410856813557     
==================================================
     Total energy (eV)
--------------------------------------------------
  -315.049407926395     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.69194186293485       -2.56972332440789       0.393278092431546     
  0.776296465293467       -1.02162178780682       0.325238333347193     
  0.642079370760990        1.73245175782589      -0.788925810592488     
   1.18922110211080       0.826719513065960       -1.03863662296361     
  0.275972926321170        1.79767881302641       0.651828688125499     
  0.145540222932044      -0.686818770938103       0.146634736450900     
  0.687885446200881      -0.795718435816907       0.629128608520532     
   1.31289540406638      -0.274469468527948        1.26270061554799     
 -0.796870713613017        1.20826528701660      -2.928321199911814E-002
  -2.77089797663416       -1.41426761458703        1.22894288052198     
  -1.38084136725419        1.36185435071529       0.826325373148831     
 -0.205102155286617       -1.05288082613058      -0.898004311221501     
  -2.55536792906941      -9.770732329000693E-002  0.290644870518911     
   1.05463770388796       9.963030021939537E-002  -1.06342617992120     
 -0.805219649219666       0.471528446936751      -0.661521137695822     
  -1.80226903887127       0.109250912028143        2.51872145916104     
   1.62311071429595       0.719372367214797      -0.657227851692829     
 -0.108474207213748      -0.280019419480836      -0.413207562794369     
   1.15544386919961       0.618619109560420       0.566909535331825     
  -2.20668898169667       0.862252936396624       -1.12036729070771     
  0.346480373721554        1.04638670536820       0.714445417378193     
 -0.808918845858819       0.652493855906248      -0.319456536331524     
 -0.160100062149338      -0.536420809068535       0.395688535169148     
 -0.978787860541075       -1.59849313081122       -1.02237966980011     
 -0.927644412583632      -0.912927177889201      -0.541182732206697     
  0.903730792092023      -6.660173201191309E-002 -0.615711858544518     
 -2.761334623838765E-002   1.07153491555866      -4.536823521211379E-002
  0.823259205864767       0.133047592340536        1.16625018820531     
   1.63129968118780      -0.582287232484109       -4.03623428685082     
  1.433609486460335E-002 -0.241519805762109       0.261480815727779     
 -0.762015515367950      -0.515798234559832       0.482541710457560     
 -0.246382201774678      -0.184567098490577       0.214046952791580     
 -1.343577436771191E-002   1.48162909956535       0.243395739829654     
   1.31538807601587       0.283799241719650        1.58382399156706     
  0.179968834549100      -0.369598743996157        1.62644434534234     
  0.451021931976432       1.907563298475676E-003  0.355611196871650     
  0.797484144894107       0.239443862897571      -0.488475250624156     
  0.262615822476076      -0.830600032927953       -2.61249842738092     
 -0.241665619990594      -0.886558329267672       0.406370859371249     
 -0.470319925062264       0.193718788124887       5.828962311504618E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.32607439714529       -9.51958126456356       -24.8676742495562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2861450343802        20.9109205522019       -15.0833502584800     
**************************************************
     Configuration num.   1345
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.367206266453499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02208464933759       0.160720053929592      -1.319592627403908E-003
  5.088360616958281E-002   7.85807979629124       2.975845255294637E-003
 -3.930201100096930E-002 -4.492966005754191E-002   8.36144413890493     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.81302245630919        5.94148368284993        6.56753071746853     
  0.792619994300115        6.16493240394487        7.08085433305743     
   4.99223535412664        1.87293320416808        6.51980311990447     
   4.58124691469377        5.90371101232473        2.30349016184451     
  0.971418313520348        2.03678497151118        6.89843477857057     
  0.808834920407178        5.69597076050692        2.88763052921990     
   5.00347423517182        1.96749319853917        2.32016672800429     
  0.785210022541359        1.82315872626303        2.69306047522620     
   6.76486602465177       0.179046150052935       0.432364371126836     
   2.83207456520704       9.958404930566413E-002  0.724006207085003     
   6.87836357106267        4.15298875700732       0.310026433681862     
   2.74470352544620        4.07387543562714       0.681352862469421     
   6.79170614977572        7.69796977095096        4.45135758325394     
   2.81345133887573        7.75006198231527        4.68943655284507     
   6.71346862230961        3.91519702238805        4.71011584725015     
   2.94084748594651        3.88409114166920        4.59874787690494     
   7.22759285295077       0.230856711633405        6.64135934032715     
   6.67719662507979        6.13918115278844       0.197800468699897     
   4.73940102110890       0.469955352111265       0.411620109800475     
   2.46698264640928       2.657329387721150E-002   6.65808504988885     
   2.79709777796437        6.04987776651762       0.472022195672887     
  0.811549396628224        7.59241251532994       0.704672874419177     
   6.38501839982242        3.86547806313042        6.62878035318356     
   6.98084752530044        2.04296594646087       0.542860422578915     
   5.07811543930210        3.98203649441668       0.846400215254214     
   3.10486439871574        3.58816768636639        6.55417461637229     
   2.35684330299538        2.11604002022982       0.659773050723334     
  0.703902035915274        4.41859118440258       0.157830705948257     
   6.41796778875259        7.55730096029946        2.71521977868466     
   7.30303143242932        5.74732416471450        4.96999547627346     
   4.92999817220104        7.62415270670545        5.06511969543386     
   2.89003673250390        7.80778327175353        2.85108047441643     
   2.17342285759786        5.73297774543705        4.77462962021864     
  0.663330111962526       0.135730032090077        4.23811204851319     
   7.27752230752233        4.30736853714301        2.74326004521963     
   6.45237015673873        2.06026994928959        4.34427794957915     
   4.69021523165917        4.75258456929098        4.22680234167296     
   2.44155518507175        3.97062578858335        2.61149452747288     
   3.83429251277134        2.14887646633272        4.34703653515447     
   1.16582189519797        2.92066582783631        4.63875929615412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.540669355141     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.380940476203108       -1.09723650676716       0.158204659545693     
 -5.846795676406945E-002 -0.267940257885073       -1.50498893057459     
 -0.339105648923973       0.227071783902157      -0.678384565021613     
   1.64608697235804       0.287535775146456       0.274635610620410     
 -4.631618576021229E-002 -0.346204630127058      -0.257150186104261     
 -0.721192774726419        1.27659055589711      -0.468009346668550     
 -0.209135057626303       0.843935434356595        1.16199917824340     
 -0.147870073203756       0.568019722648413      -0.477218433196476     
   1.03476314093703      -0.944593000826335      -5.817276864645680E-002
  -2.21127151452738       0.699142441941080       -1.03502458475533     
  8.523018577860593E-002  0.171608010671721        1.26226386970053     
 -0.254931054194661       -1.07133079017625       -1.68767842920981     
   1.29115952333522        1.19697452628609        3.34245104452449     
 -0.764252851408325       0.650748533125419       0.850380848789574     
   1.23321229380630        1.54263471254487       -1.65840146009268     
 -0.712690863662702      -0.990602224321952      -0.273271353783835     
 -0.945195957829290       0.804837871108349      -0.218814694639092     
  -1.35266622661112      -0.236818915836012      -0.620088045699850     
 -0.202135060301901      -0.520546617700119      -0.341704603722381     
  0.652925210159132       0.762692995377873       0.188957823479649     
   1.85118604161382       1.710973574985569E-002  0.138694300990621     
  0.113157402016396       0.835884714817551       0.712944257720959     
 -0.292604974760394      -0.669933265803343      -0.201809775113581     
  0.395978480236722        1.10603654066522       0.392985085361023     
  -1.49024311858880      -8.657297185032638E-002  0.247335866664189     
  0.398523180027664       0.423002974669837       0.232272284669449     
  0.581759913355132       -1.42918666457419      -6.811469698298853E-003
  0.197243098401627       -1.71650780245716      -0.265232962387350     
 -0.480673571108568       0.214482798615066       -2.08988992574453     
 -0.381802957808400      -0.153721836338327       0.451332479854574     
 -0.937262977401123      -0.362040412845002       0.463767555217443     
   1.21713103422413      -0.169532479524566       -2.80077749160073     
   1.13386256646843      -0.882390845674902       0.758018790414662     
  0.232038545895010      -0.505278863545742       1.321864815233131E-002
  -1.02678766445612       -1.59779967986566       4.222276672997458E-002
  0.202989007701196       0.218210516777415      -9.907379576327315E-002
 -0.300849218376403      -0.550336351799208        1.11225690370434     
   1.07925873850624       0.326824674890310       0.707723127239686     
  -1.31033135229950       0.489930862953020       0.599919989521188     
  0.453599345887342       0.933637274699733        1.63421185571678     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.7140248115417       0.502995020969918       -48.9070985705359     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3065784612425        7.64172772540339        3.80915801589372     
**************************************************
     Configuration num.   1346
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.367206266453499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02918919959492       0.160991448671103      -1.461834201581948E-002
  5.088501547345280E-002   7.85901415033834       3.970917699783867E-003
 -3.929771322784358E-002 -4.492474688692701E-002   8.36052979409165     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.82391828266530        5.92983662745675        6.58538701110688     
  0.785043798910170        6.14192323259266        7.07366459339207     
   4.98976416305631        1.87750911840750        6.50836337718484     
   4.59469400035793        5.90204544375356        2.29721472609654     
  0.970499060093321        2.02491126598063        6.90607962571777     
  0.811532261185342        5.72101810539055        2.86920877886967     
   5.02105272258612        1.98425834215283        2.28809004244860     
  0.790153023334156        1.83113191197950        2.70256099522039     
   6.77124770883647       0.192787112241661       0.445190769557744     
   2.81661750258201       9.782778564356906E-002  0.677030437200771     
   6.90674864709297        4.14921202951414       0.310906029850023     
   2.72025897571808        4.06606846715591       0.697752662245818     
   6.77590666807179        7.73871692424593        4.41665137391766     
   2.82432584079526        7.73779239584535        4.70328148260623     
   6.69025810245879        3.89859436235705        4.69435978252949     
   2.96761608861380        3.87347929744805        4.60319735502976     
   7.22325358195098       0.255609367410014        6.58832348866765     
   6.67477622102504        6.18513386449314       0.215588155174995     
   4.73844047865267       0.423752375356328       0.314542604870338     
   2.39766056770368       3.315319989499820E-002   6.65199698850590     
   2.80381446363941        6.04628532646737       0.480697322228922     
  0.774614923080897        7.60080698329383       0.753949255831196     
   6.39631503468391        3.80617349495251        6.60943462932826     
   6.96882577429022        1.99652475090806       0.496049576039202     
   5.04611564303429        3.94393081123862       0.799936828904379     
   3.05876136268831        3.59885130262856        6.59754674550914     
   2.37554967328118        2.12490994252259       0.612602485783739     
  0.733859817751569        4.39581202056140       9.475947137065255E-002
   6.42503054342012        7.53466928057692        2.68923340898337     
   7.28763415983903        5.69690529399936        4.99796965111157     
   4.85239515840783        7.64690148504398        5.07792311000931     
   2.87877100898180        7.78988029812476        2.82017824318496     
   2.18834203423832        5.75752938883399        4.81635324528189     
  0.654739600975676       0.100293424848479        4.22370795054916     
   7.31643536752337        4.37288327696928        2.73962496119178     
   6.43114926910288        2.02852222075571        4.34616747755421     
   4.65438689344605        4.74378459400753        4.25280000697396     
   2.47467501470311        3.94249832278036        2.55092784399762     
   3.89380652429172        2.21680466469582        4.37445699146324     
   1.22890883751428        2.89941782987580        4.61025090547206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.330927142757     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.308895430784786      -0.895454988805034       7.974427913207646E-002
 -0.155828055600531       0.224414346582079       -1.73491594767590     
 -0.384878867973385       5.289332717228537E-002 -0.258736185655027     
   1.34767587868500       0.277088776398621       0.220945055838547     
 -0.103229658857183      -0.171444066829294      -0.466881136409778     
 -5.612287007731003E-002   1.56175098244260      -1.560745189906244E-002
 -0.682954307793210       0.535346518028157        1.01941035905556     
  0.125981987897994       0.248969331354905      -0.496554066663081     
  0.886132989607430       -1.75879134663408      -0.407699029893954     
  -1.92064013534669       0.718495020904038      -0.787638625715895     
 -0.398747092257052       0.284349336113559        1.00223556345159     
  4.516919362231238E-002 -0.919303085499188       -2.61320452695028     
   1.19461112789001       0.817735087564762        4.03161683480264     
  -1.05943584547663       0.542336500711789       0.280162114479419     
   1.29420269434561        1.62740189057944       -1.36987428798759     
  -1.16171544879677      -0.610163059598287       4.090953622234411E-002
 -0.890858618434821       0.516038323827159      -0.126301053139593     
  -1.20558424823550       -1.25338744076538      -0.724033615191595     
 -0.201182009860248      -0.259052443139358       9.152840884006977E-002
  0.796115555281762       0.749394947446550       0.356722508361970     
   1.65456889906752      -0.156386284830425       9.134940548997726E-002
  0.331319320151487       0.679075355430874       0.435682827264474     
 -0.201284895317258      -0.368601646531598      -4.258175225924978E-003
  0.461437800702719        2.33413886068282       0.714786655244923     
 -0.697197363211294       0.138270732860642       0.395538706837807     
  0.570485479278594       0.419157345675831       1.896256851236219E-002
  0.423074182285719       -1.57253009647050       0.233967919820110     
 -0.336747603813006       -1.80534338468648       0.119325826014625     
 -0.623677338880278       0.295374088883557       -2.11571594178412     
 -0.489333299323481       0.354321833563726       0.358925604725795     
 -0.245988570244450      -0.576029970904896       0.313625103953929     
   1.34772410637710       5.242852873396395E-003  -2.08924993674906     
  0.879544117325721       -1.19225691624242       0.338421787694293     
  0.178827425073970      -0.281922957969564      -0.194066857422142     
  -1.58651107051614       -2.22293394041564      -0.222395667558235     
  0.512881586498802       0.406501414336199      -0.581846401594616     
  0.336255173764733      -0.133738869437092       0.750452271783470     
  0.815418285252181       0.499302851236083        1.57032352128431     
  -1.33333156518655       0.116339827947120       0.146237072522062     
  0.207591895712373       0.771863255820517        1.59781568931127     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.8775327639761        7.58672410008868       -53.4847536348760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.90347803077696        6.48838179726658        5.96415935582879     
**************************************************
     Configuration num.   1347
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.367206266453499E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03404211316700       0.161140666490887      -2.624313825201078E-002
  5.089271715238382E-002   7.85966844486957       3.228511950414424E-003
 -3.929148226513046E-002 -4.491762371356778E-002   8.35920416607871     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.83214459982348        5.91916201883431        6.60092364375704     
  0.777840104579791        6.11811607893054        7.06018869737657     
   4.98556768343741        1.88149321883218        6.49716414079714     
   4.61122331429144        5.90049983325858        2.29016382953080     
  0.969543806017041        2.01248442016661        6.91259095743232     
  0.815975813407176        5.74807436121600        2.84979224408764     
   5.03483736626921        2.00112235338433        2.25895615022713     
  0.797641274158209        1.84027826005572        2.71093728811122     
   6.78048907629088       0.200166642831396       0.459133545439826     
   2.79368743582639       0.100640264801480       0.624383628390269     
   6.93212824455503        4.14692100277231       0.317945184177413     
   2.69306746917046        4.05575749024556       0.700302832379657     
   6.76505992618538        7.78441671167814        4.39997425764798     
   2.82884898094853        7.72650443003326        4.71505005910360     
   6.67080712637602        3.88982111560526        4.67562754537733     
   2.98723692853951        3.85832155394212        4.60897212225303     
   7.20707504170763       0.285363318953804        6.53223491331875     
   6.65449324639322        6.21462900077456       0.218502851916588     
   4.73616463635228       0.378716112744274       0.222170776402699     
   2.33406657060016       5.182549477784164E-002   6.63789674019155     
   2.83754419184720        6.02440486345980       0.490404243490206     
  0.735861604274346        7.61364585908106       0.808197531153058     
   6.40471903886382        3.73756177055512        6.58811960415008     
   6.96165012149962        1.98633015112429       0.465053182092235     
   4.99593254173888        3.91014175577714       0.764646616214854     
   3.01712709591469        3.61517893773232        6.64193030806490     
   2.39864737654613        2.11532354731869       0.569205702245046     
  0.765146202768514        4.34488333456324       3.011922348970061E-002
   6.42017361673952        7.51871488472787        2.63088239337381     
   7.26306075545722        5.65637686521431        5.02574592470165     
   4.76879421986483        7.66213226074537        5.08794056308224     
   2.88374679145682        7.77558474046437        2.77604801351058     
   2.21603762924855        5.76776846936470        4.86618117191402     
  0.643352733649074       5.862479855021846E-002   4.20842468414201     
   7.32814389616432        4.40199383358617        2.73263233017279     
   6.40693980887601        1.99840092278801        4.33822715307787     
   4.62488352867349        4.73160460558132        4.29590883006390     
   2.51968758271866        3.92067707467764        2.50862522066453     
   3.92919224418112        2.28783621840210        4.39875202811515     
   1.29244823983181        2.88518531731841        4.60443550090716     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.254561202128     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.234409552608070      -0.802944903756685       6.995027471121172E-002
 -0.243901412061642       0.468930531680385       -1.83267336396720     
 -0.414798571040498      -0.102750729152043       0.193088869209254     
   1.16386077376780       0.186510459097892       0.228505502256758     
 -0.355928769844359       0.151980294538600      -0.651979954441162     
  0.223796679277945        1.57300155579964       0.372438518019701     
 -0.983074438073505       0.337912060444321       0.834886539826929     
  0.250227920473682       3.233267861831657E-002 -0.433226047644472     
  0.506980610873505       -2.06260342214685      -0.586419578389147     
  -1.40887754259843       0.516180966027209      -0.460984775282334     
 -0.914483711108715       0.131741740100863       0.702608640252551     
  0.459343280159751      -0.914163963698606       -3.33058004220347     
  0.912095714006500       0.382094861161503        3.52867889903625     
  -1.42195026071331       0.451669903788020      -0.343732860237092     
   1.17506784375490        1.43704769066687       -1.04229449379858     
  -1.54602013506178      -1.474972484837168E-002  0.492258414737282     
 -0.799758347484044       0.185653578127870      -8.568075765217018E-002
 -0.872866605519081       -1.90642272848859      -0.830506328208575     
 -0.161991411307938      -4.652847265245268E-002  0.329221238789242     
  0.861484454669255       0.565858138464723       0.485254708128375     
   1.19842261281517       4.468438055011573E-002 -6.071702446959532E-002
  0.611852550623853       0.436825069433682       0.114430598668390     
 -3.787129396477347E-002  1.011926913616026E-003  2.984137216946380E-002
  0.478972476714628        2.73639177790661       0.896924234512099     
 -0.109776771714183       0.299312670822779       0.543237660091943     
  0.711776879505549       0.394097987424123      -0.288636244358793     
  0.255427795224727       -1.52048360313086       0.488383419484270     
 -0.584425640752813       -1.52530900874228       0.405090033788796     
 -0.486710639160262       0.514582795691741       -1.09005895205118     
 -0.438694637413797       0.735518312548553       0.303387160267372     
  0.453970080918647      -0.646628424917945       0.202359663312037     
   1.28886219408109       0.129778617948079       -1.17162414770543     
  0.484371898956088       -1.29413707261362      -2.871443587627919E-002
  0.267753384230709      -7.696156599956841E-002 -0.383334203038349     
  -1.64410157034249       -2.35829087858549      -0.304355127592495     
  0.773947638291582       0.635986612607275      -0.949273826015158     
  0.976507163197478       0.372728380274340       0.353976735833420     
  0.443941559763607       0.568838147659332        2.26304672839792     
  -1.15013619040587      -0.550886174109165      -0.247364286842790     
 -0.175444451843765       0.510616981884276        1.34028768184468     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.8581919509041        12.1106552417348       -59.1636704973749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.45945908477957        4.22689169637296        8.28144992104250     
**************************************************
     Configuration num.   1348
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.636313870368282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03769371507080       0.158408886633991      -3.649701345123891E-002
  5.090509099201762E-002   7.86175040385470       3.466680798958302E-003
 -3.926562214421648E-002 -4.488806068581859E-002   8.35370246397915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84019320559377        5.90531827672216        6.61451425570122     
  0.771269777973059        6.09558160225558        7.04014106031579     
   4.97933834682535        1.88361358243956        6.48358134276542     
   4.63099308502366        5.89820236477715        2.28284264181843     
  0.968463840092943        2.00187503488916        6.91503022514423     
  0.820121421413709        5.77688143210508        2.83124256049695     
   5.04635194204179        2.01783558470111        2.23191331271532     
  0.804910838677757        1.85010087480669        2.71796819944680     
   6.79013977997386       0.193872012822834       0.473013747717569     
   2.76434474522077       0.106465227267189       0.567514101641205     
   6.95351555759652        4.14591976851180       0.332465280537588     
   2.66786235554911        4.03910962821730       0.689631935763027     
   6.75722098434320        7.83164248031584        4.39851033031315     
   2.82836872377175        7.71973656745620        4.72186605162678     
   6.65900216840602        3.88769648514591        4.65438071887880     
   3.00009417664004        3.84245670849154        4.61343836360946     
   7.17558633061399       0.312352129844709        6.47187551119499     
   6.62015730362566        6.21250795144956       0.206780337107734     
   4.73726510600106       0.333975094179879       0.137355888261350     
   2.28395215860753       8.044275682947090E-002   6.62222676599036     
   2.88735131305887        5.98936609108127       0.506472938796059     
  0.703825584430847        7.62928773639773       0.869419794155903     
   6.41043930282362        3.66891431333435        6.56621973262803     
   6.96281860268528        2.01849446025411       0.448987724468429     
   4.93888549521430        3.87789760439705       0.740295002297593     
   2.98349743844292        3.63730005719768        6.68371792860541     
   2.42308552135456        2.08724321342811       0.533375215072338     
  0.753125585431719        4.21988392630673        8.32584526756589     
   6.40295146367499        7.51096572321013        2.55383120617843     
   7.23062072566520        5.62619366880869        5.05679725635604     
   4.69172145100761        7.66568845072160        5.09815694745383     
   2.90650880484564        7.76182210474588        2.73051172334041     
   2.25530140109733        5.75839940434536        4.91022506366525     
  0.635016150406653       1.452660027126423E-002   4.18854537853072     
   7.31530902266773        4.38803313620033        2.72737119219109     
   6.39475150863358        1.97571738547743        4.31625167293837     
   4.61238707037540        4.71828604193076        4.34686163896859     
   2.56830907945027        3.90120146324508        2.49038276498878     
   3.94502597776027        2.35261136381703        4.41524434414827     
   1.35738500813415        2.88202231318707        4.61318194538265     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.412813916315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.584677751998726E-002 -0.841430459466060       4.323221140398242E-002
 -0.172619143223832       0.478389468658922       -1.89125884229624     
 -0.498735297733425      -0.203691497669329       0.560192142373321     
  0.847783735915473       7.332413932145899E-002  0.285668859171468     
 -0.620799920371970       0.543949580061452      -0.808644512033167     
  0.249989432318602        1.25627911704444       0.647904943057607     
  -1.23114367292695       0.201973109725799       0.707153436195055     
  0.367617836930018      -1.358619261996649E-002 -0.367175818967735     
  5.007400357650761E-002  -1.48917098235125      -0.718339406942648     
 -0.756925041572614       9.193717897347503E-002 -8.219284939106661E-002
  -1.36545955862031      -0.132732513883389       0.494873652107012     
  0.841864576377007      -0.878913550433622       -3.68037813333819     
  0.622911411886323      -0.125580900556699        2.62003528806199     
  -1.77960591647216       0.326684868478917      -0.832788478683577     
  0.910097677549910        1.05355724695931      -0.723098237479938     
  -1.81882485611572       0.973543662247072       0.879638492350144     
 -0.634383481994764      -0.111918428536524      -4.640609920174154E-003
 -0.420305706975907       -2.06746092013711      -0.882144525567608     
 -0.326954103700649       7.594348535776227E-002  0.498252316320105     
  0.846522156627720       0.217704740897356       0.847852554924151     
  0.565455867995439       0.278809860195282      -0.219876312440178     
   1.02317323638971       0.198987927717918      -0.214153275399913     
  0.160393075092093       0.326137209620793      -5.681824920959911E-002
  0.446365413911294        1.88413539061002        1.00120734299690     
  0.205710620600573       0.412677573246026       0.612892786319861     
  0.850828366430229       0.292244398280800      -0.587699675959251     
  0.172076274679006       -1.20072295493565       0.771534044264792     
 -0.567748597792267      -0.869288011050782       0.488920787798758     
 -0.235242871003525       0.778155250493464       0.184008444334532     
 -0.233203345382510        1.14725904848528       0.253642354330271     
   1.11026362421186      -0.558000747549739       0.158598604197822     
   1.08739467709329       0.249539150752363      -0.820910730032471     
  9.963336811299146E-003  -1.13729915749350      -0.238770537899727     
  0.482378615381166       8.649839919214192E-002 -0.463317390294632     
  -1.24432036901280       -1.96913087015960      -0.298620657026633     
  0.878454117027822       0.764451012156625       -1.15251371661098     
   1.45261889405353       0.856595040694530      -1.741679603198534E-002
  0.124430651568342       0.592564552720645        2.54753655963426     
 -0.628326977407651       -1.62206331707729      -0.541195380840574     
 -0.804436481998807       6.862139767362724E-002   1.01066387853333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.7700943975591        10.0692568281927       -75.6035111721537     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.52227707794113        3.44631931125610        7.95371654592031     
**************************************************
     Configuration num.   1349
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.636313870368282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03828581795193       0.152560846472417      -4.416940262615551E-002
  5.094375343436328E-002   7.86710910261763       2.619269124667034E-003
 -3.923540269870149E-002 -4.485351412243471E-002   8.34727332208149     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84529834171403        5.88733978962750        6.62855665540385     
  0.764891715830039        6.07817328818884        7.01537889013122     
   4.96894587098105        1.88450240103948        6.47080957106092     
   4.65170323098323        5.89559426743226        2.27646024433146     
  0.964418026110572        1.99283905900281        6.91486754080812     
  0.824406184755306        5.80907620955856        2.81497452639705     
   5.05269458202068        2.03401720856979        2.20764997900383     
  0.810421912307932        1.85999673550730        2.72344815566641     
   6.79745889360992       0.179407875867436       0.484955248873212     
   2.72989072278128       0.112494614885750       0.514267574403063     
   6.96516694497809        4.14331724406127       0.351655866151029     
   2.64653304654605        4.02013040768760       0.666660708608409     
   6.75015018831145        7.87740007970381        4.40787703631525     
   2.82053515809918        7.71813083288190        4.72331039629699     
   6.64897334144016        3.88970267037891        4.62956514217417     
   3.00510318975405        3.82968355526386        4.62075230051133     
   7.13649082519172       0.328933770125349        6.41703283951069     
   6.58144341305473        6.18285707610204       0.180728591651718     
   4.73859042972228       0.289471523153837       5.777143569341415E-002
   2.25055482594582       0.107796945472170        6.61120169583580     
   2.94640079517829        5.95380778820790       0.524217911780890     
  0.679918588703962        7.64467025348008       0.929572495579437     
   6.42150165001490        3.60247736902562        6.54344726376692     
   6.97044757160627        2.07388887089210       0.453252591335192     
   4.88632814679072        3.85365821038602       0.722276255395712     
   2.96185030074947        3.66514811323493        6.72196361915563     
   2.44680253670819        2.04991194178860       0.511456304351930     
  0.768580294966199        4.12809563263664        8.27254601020780     
   6.37852253218487        7.51810401695809        2.47996335248535     
   7.19224859848327        5.61589166325063        5.08959051103317     
   4.63099724154691        7.65688841381083        5.10524139182186     
   2.94297710440083        7.74907997861101        2.68553201373661     
   2.29738713007205        5.72898371035741        4.94522118711988     
  0.681250381145010        7.83735183314013        4.16407795132993     
   7.28485632018614        4.34076011474306        2.71633695853515     
   6.39631350489792        1.96616867634065        4.28003770897070     
   4.62225271410678        4.71430641909020        4.39942324586458     
   2.62197897960570        3.89003381171614        2.50125267202489     
   3.94776025950527        2.39346807060966        4.42492968775289     
   1.41769822291322        2.88265508925240        4.63994971207515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.476655469392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.124771194974365      -0.807455732884568      -4.211625660441130E-002
 -0.106856143476571       0.164076670794041       -1.87508014796695     
 -0.598579400498043      -0.298382452601593       0.777144262311028     
  0.533136108291982      -6.342974385389592E-002  0.371604002713522     
 -0.935384052071536       0.973334057196588      -0.943330785274803     
  0.175725803798117       0.762409023348826       0.815105719030848     
  -1.44361230228265       0.109791017059572       0.616354399236212     
  0.470854958803141       5.551119387005232E-002 -0.250103237558219     
 -0.469341518107892      -0.815098243788251      -0.935586984980487     
 -1.370617174238650E-002 -0.453353723992517       0.343609223531506     
  -1.60585405594943      -0.339008917443798       0.241865176405082     
   1.31167913224893      -0.884742046186545       -3.10954057250788     
  0.361536668937708      -0.617972747907662        1.89080839004915     
  -1.91729042924401       0.120399727656599       -1.17566358358242     
  0.652736030409778       0.759185069352035      -0.316192828636066     
  -1.60733940575663        2.13946184991659        1.03301301788484     
 -0.375545524387669      -0.286555370153253       0.143313857273211     
  0.162875276754315       -1.78361331829788      -0.744179396797844     
 -0.368556096542713       0.214264832564292       0.584339969888512     
  0.731962154247655      -0.204520830376769        1.13370501148442     
 -0.124150261868715       0.641425869826186      -0.473311860793392     
   1.28052578800511      -1.079725197831060E-002 -0.495528110690917     
  0.401601801538084       0.630537588998654      -0.167768367106694     
  0.419000819067503       0.567784492237379        1.07878169043728     
  0.521575042764348       0.451117142088180       0.590081097388605     
  0.921238556713177       0.162060451879380      -0.730755576438544     
  9.469172634264637E-003 -0.888376254364603       0.905556157703064     
 -0.750779360523745      -5.610541602523921E-002  0.553655191457669     
 -4.361479689355720E-003  0.932318975795688        1.09624171465165     
  2.774904011118083E-002   1.30006743003458       0.137324879541064     
   1.59448200631293      -0.374120342086065       0.132700201458846     
  0.776434734536335       0.328089249749006      -0.582135830084065     
 -0.484590121243052      -0.628303879971526      -0.338180469223996     
  0.712481967133769       0.219469652195499      -0.432900224673896     
 -0.695630436555943       -1.33939828214918      -0.250212352024617     
  0.890617108788460       0.839558886807473       -1.19991574487626     
   1.52819081723307       0.989098810155749      -0.268859334811933     
 -0.199104670125128       0.611618386743091        2.01486060707474     
  1.138586537114242E-002  -2.66347181996208      -0.738397462139137     
  -1.64582740275469      -0.478164616263814       0.631754114422761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.09686705846374        14.3169170801063       -73.6185292956484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.5156999526994        4.13315237629813        9.07097943019402     
**************************************************
     Configuration num.   1350
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.636313870368282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03751369257083       0.142375995246218      -4.943764548515266E-002
  5.099039988482788E-002   7.87218983977107      -3.252853966200994E-004
 -3.919696116918957E-002 -4.480956815607771E-002   8.33909494409442     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84963979998974        5.86287469836386        6.64339690902658     
  0.756798798598810        6.05680226456591        6.98194666410885     
   4.95461003399968        1.88243079113479        6.45847984531359     
   4.67426341756671        5.88950049921316        2.26927471078357     
  0.959463876036035        1.98504350624670        6.91057192451598     
  0.830375231940080        5.84572365297040        2.79788203247334     
   5.05603194720227        2.05057800722905        2.18223965761928     
  0.817782311827735        1.87193539486346        2.72868909485974     
   6.80157931840688       0.158511056105501       0.492573578569269     
   2.69211006761765       0.116647079214854       0.459418555306270     
   6.96894724845090        4.13625307473273       0.377648372475918     
   2.62911951073095        3.99407948412413       0.626336685180696     
   6.74223230018320        7.91821285382520        4.42632233131218     
   2.80310366048020        7.71649490154928        4.71623289475735     
   6.64099430319940        3.89403178856467        4.60336657673229     
   3.00141775323008        3.82350451944937        4.63380981762336     
   7.09067113051437       0.337346381696954        6.36099186202183     
   6.53602166605278        6.11891759913753       0.141712301103608     
   4.74397543750126       0.248555699091193      -2.021634182204990E-002
   2.22848612713980       0.129080734977549        6.60860399280683     
   3.01133693734728        5.91574519527103       0.533822461264531     
  0.671270504271152        7.65724116578924       0.985581287720222     
   6.44333886165701        3.54498119791906        6.51717196123435     
   6.98441495288055        2.14288315741100       0.477548047198398     
   4.83934537552340        3.83689475827780       0.712145483427313     
   2.95291992606100        3.70098371797514        6.75800291839722     
   2.47505711557033        2.00683851797427       0.503884015329203     
  0.769291610707862        4.02013497832761        8.22485439188674     
   6.34820716043587        7.53942290934657        2.41863670959165     
   7.14511606840675        5.62977045408373        5.12847713970643     
   4.58487970681470        7.63326651655550        5.10614855680403     
   2.98977930632179        7.73709808989333        2.63993956128422     
   2.33372847592306        5.68456259981995        4.97886746572845     
  0.693088441876698        7.79685108914662        4.12319370023102     
   7.23051357954029        4.25769552577788        2.70081413090650     
   6.40800619357136        1.96874026765279        4.22082444739144     
   4.66564088488781        4.71813073355189        4.45882692171292     
   2.67599548163267        3.88154891939802        2.54046968897391     
   3.95153548488312        2.39923294686911        4.42163000793918     
   1.46264617056770        2.87845769833140        4.68028121091485     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.821202684085     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.411320853631812      -0.678867724139127      -0.139970673485756     
  6.663289466108677E-003 -4.430322551176595E-002  -1.89389145754593     
 -0.671352738031738      -0.423400194702441       0.889772105110029     
  0.145442248022884      -6.149345113060395E-002  0.539427165606017     
  -1.19887607633156        1.07106285687809       -1.11456789427747     
  0.196352814699276       0.379155142471820       0.805094167690869     
  -1.65672804610757      -0.126034646472273       0.684518529604428     
  0.540673261168300       6.920718217407447E-002 -0.267455107046063     
 -0.839695920340287      -0.430268022634471       -1.11839977545716     
  0.889772505198367       -1.19113370060788       0.601169861494983     
  -1.71302245312051      -0.508705808359088      -2.739037788826393E-002
   1.92674875507001      -0.854685518978912       -2.03563612681188     
  0.194441026001376      -0.985308037776898        1.19768357579992     
  -1.53766302296205      -7.465861143135008E-002  -1.40881839200665     
  0.442547943026936       0.544602801383316       0.132581667376743     
 -0.475790572183527        2.68155585974208       0.842201525027278     
 -6.645185769475494E-002 -0.303112346778727       0.351621026558476     
  0.865899134202547       -1.18612400085531      -0.354565716299641     
  0.660645931200858       0.396348158800818       0.549832992601433     
  0.361766962352191      -0.582460909026770       0.369031899919380     
 -0.805533504212187       0.557493540136241      -0.686503686911035     
  0.341347106722119      -0.256437818970264      -0.708047451327648     
  0.583317471051772       0.765738100808292      -0.171194197851763     
  0.387599475600089      -0.681992522493241        1.01556696794394     
  0.688911795736930       0.458626281716061       0.400627998786053     
  0.890790431161196       9.127913869920829E-003 -0.701166612219293     
 -0.234597609221189       0.202899969788524       0.905322264868860     
 -0.838742327996830       0.897830787697473       0.842137745071183     
  0.214503219559774       0.895619542257814        1.67913700057173     
  0.358124626877738        1.20223384832066      -8.470678340542055E-002
   1.49872525628259      -0.114889611789186       5.592593993837820E-002
  0.419844208491248       0.139056465007972       0.730031511627409     
 -0.927953759611904       7.351919244536947E-003 -0.402940107359276     
  0.808380199591721       0.345140233023858      -0.205953347255402     
 -9.948883280252324E-002 -0.510910037385120      -0.297516470357166     
  0.951958721732735       0.725287200660346      -0.995637858800218     
  0.890500686035683       0.669237171695977      -0.467794880907834     
 -0.574651332458113       0.674091080157159       0.846889574430546     
  0.148434952344508       -2.79599833698471      -0.692542380785695     
  -2.37255895291944      -0.880396857819992       0.335111276066526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.63361474103714        16.1209843871705       -69.3525788266908     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8769652843979        2.72980805040972        8.95945232100500     
**************************************************
     Configuration num.   1351
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.636313870368282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03767300480417       0.133662250346100      -5.292063339975823E-002
  5.103438957763385E-002   7.87735412460684      -2.584415464704885E-003
 -3.915550521948422E-002 -4.476217613515904E-002   8.33027525271372     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.85188313005292        5.84006616356796        6.65794707261039     
  0.750560105153815        6.03735994923979        6.94898858842024     
   4.94204528765847        1.87976353708512        6.44873996154191     
   4.69574076435080        5.88365790115852        2.26406206153189     
  0.953398385072899        1.98052952930116        6.90356297415191     
  0.837637248779469        5.87993564317702        2.78476338290375     
   5.05876372432994        2.06847074753592        2.16052629672426     
  0.826263317557576        1.88398250705386        2.73177512458323     
   6.79973147817089       0.140246679041682       0.493777131773566     
   2.65962530497477       0.116666063706744       0.412574874998185     
   6.96360875610573        4.12871438165979       0.406950993116986     
   2.62053993610247        3.96389896857599       0.580986788418921     
   6.73265275823539        7.95069834217110        4.44961055813093     
   2.77853516417391        7.71761083882027        4.70429825132045     
   6.63932705442559        3.89988323289066        4.58118873195675     
   2.99410195666638        3.83009141117120        4.64899509502376     
   7.04794921470441       0.342917665922165        6.31834589186759     
   6.50417600962639        6.04579046456401       9.572731526961201E-002
   4.71607073228198       0.172545096490609        8.25052493899089     
   2.21450466008004       0.139266188550346        6.61085916620201     
   3.06256519482291        5.88492063457113       0.533776528154585     
  0.680043155991066        7.66807682330032        1.02708991163974     
   6.47370327145919        3.50787284700746        6.49114439120876     
   7.00474778029143        2.19634186484153       0.519065051828243     
   4.80874364603759        3.83497783746461       0.711046800212791     
   2.95976423995302        3.73091912704386        6.77907253204367     
   2.49568948455139        1.97180837072851       0.510283863219995     
  0.761482039926233        3.93018483343777        8.19533821430186     
   6.32162819323789        7.57195043938383        2.38962565089609     
   7.10419088251631        5.66503558774953        5.16700997837461     
   4.56970253612565        7.61295772035567        5.10617584070620     
   3.03386695643801        7.73063142748678        2.60864004236373     
   2.35191383095912        5.64318946299407        4.99928035536010     
  0.714421662959838        7.76243014680966        4.08147057086634     
   7.18169226552432        4.17158944714860        2.68177704542554     
   6.43477611055987        1.98241481399808        4.15555719241804     
   4.72687399528243        4.72612448226031        4.50315449347538     
   2.71726247198259        3.88013649117682        2.58610519349123     
   3.96252081643754        2.36994389668429        4.40260135307846     
   1.47413431481673        2.86502134486866        4.71422135744141     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.667819855305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.620336766768925      -0.507107471184230      -0.307579408740968     
 -5.761966216959213E-002 -0.289524532285416       -1.81211459573657     
 -0.644753052851917      -0.411825838307620       0.761852017442006     
 -0.121040914595859      -1.145473839474684E-002  0.652052725752301     
  -1.52565918261581        1.05918981024205       -1.23377989946336     
  0.266805642701476       2.665797059350145E-002  0.618505307098392     
  -1.74637024747182      -0.379475439539318       0.898688096278934     
  0.453451567866455       0.103090576790854      -0.344252304851945     
 -0.961216377483253      -0.312275482084630       -1.11766087126566     
   1.44526435782102       -1.82962421249600       0.981134469475239     
  -1.62225131377382      -0.656110513347035      -0.281414365863541     
   2.36743633075170      -0.550539676097116       -1.16553416230638     
  4.676285962693313E-003  -1.18244190795616       0.488183344267099     
 -0.734383434902327      -0.164115792170206       -1.41386013916725     
  0.417868394775289       0.442090652857350       0.551259792553993     
  0.790423031247665        1.91430752853850       0.419539838764363     
  0.308162904357062      -0.154724275792750       0.774324601918312     
   1.40383631563793      -0.647126534540130       0.127817982229686     
  0.652333470407706       0.475817187265630       0.649275913170179     
  0.274152929618301      -0.906658464259490       0.222892975924002     
  -1.30270142443488       0.748959300969091      -0.826928811237872     
  0.159895536377214      -0.365676164390275      -0.887288354158660     
  0.619826629198166       0.681664958968731      -0.199960835999852     
  0.333871676741659       -1.29911019730720       0.842866477584381     
  0.712018283942771       0.393927318902345       0.196093758921443     
  0.792035823744500      -0.167780077200854      -0.683549104701842     
 -0.319810039825110       0.687557157423665       0.817856634784614     
 -0.786899530711777        1.71674167930385        1.06253694126811     
  0.367219107574484       0.683180407600277        1.75728520457490     
  0.681039943112847       0.943768315289966      -0.348801595401339     
   1.14153659792735       8.657040887414950E-002 -2.384945294317068E-002
  0.141278766471175       2.851923273928739E-002  0.855545334994047     
  -1.22614343475873       0.553408205262877      -0.422764904764548     
  0.705195913118823       0.545863348692975       0.144037639336685     
  0.272856825785364       0.236937018480468      -0.323315736268814     
   1.05988724373501       0.393941469531642      -0.637230932409398     
 -8.333721125383305E-002  0.205539509384080      -0.661155533806485     
 -0.854655408048858       0.716591463842154       7.437437433390857E-002
 -0.339169341449100       -1.91804633282481      -0.404872556893380     
  -2.43282864727801      -0.882174900841596       0.202539931682059     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.98088667799511        17.5746200076828       -62.0318665915176     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.2081465812361        3.67276396390045        9.79145911380682     
**************************************************
     Configuration num.   1352
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.636313870368282E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03693749615836       0.120729513542419      -5.673098108881565E-002
  5.108986643196410E-002   7.88340132910910      -6.079921233521246E-003
 -3.910346994669462E-002 -4.470268993946996E-002   8.31920482614790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.85112040933098        5.81433614965865        6.66960085580034     
  0.745260494034900        6.01765196982116        6.91116758816145     
   4.92843375641092        1.87378314020881        6.43913842045989     
   4.71711147911519        5.87493902025996        2.25755203437572     
  0.944079603231940        1.97758940056353        6.89215770411175     
  0.847169590813964        5.91418204145041        2.77040909452060     
   5.05909278787896        2.08408512351884        2.13855658016928     
  0.836324111821351        1.89634577187736        2.73375337760635     
   6.79233002196488       0.118126090257617       0.488430205908884     
   2.63179068381688       0.106912580634134       0.369732690673355     
   6.94738306937157        4.11525515473347       0.438613709215041     
   2.61978154282561        3.92940871648482       0.532098688821869     
   6.66994009572436       9.164395908801083E-002   4.47690126237897     
   2.75189475198982        7.71946866937847        4.68171126415349     
   6.64065903074207        3.90589509081309        4.55958749783110     
   2.98898566944957        3.84209426823185        4.66499567904021     
   7.01454367924652       0.342098508747423        6.28328447000672     
   6.49443999709449        5.96310516714170       5.461188498029974E-002
   4.73621363353472       0.147899358852033        8.19169614233564     
   2.20452797933826       0.129902146365337        6.61617570562748     
   3.09669871163580        5.86352446765000       0.517691936082635     
  0.693473130212065        7.67405867264937        1.05652749547063     
   6.50983553098037        3.48288987250659        6.46004814263548     
   7.02693719517518        2.23070620790255       0.570579872534126     
   4.78773318312521        3.84419735727181       0.713025910509628     
   2.97641194016703        3.75652884462259        6.78163278064569     
   2.51242985974140        1.94714551524466       0.524219479364287     
  0.740223205955702        3.85980549377729        8.17939229375516     
   6.29472805719891        7.61059671798672        2.39107182282214     
   7.07270786624785        5.70860007576520        5.20092409794532     
   4.57023822132782        7.59586890424523        5.10341755749819     
   3.07966828888166        7.72923897486188        2.59290340708942     
   2.34910541021022        5.61247511761912        5.00928503655671     
  0.744811377392092        7.73522912786586        4.04378070144591     
   7.13314167565488        4.09199249957091        2.65458417418463     
   6.47919032367143        2.00295111789125        4.08035363852649     
   4.78418600852010        4.73338057902972        4.53580516510247     
   2.74867325391541        3.88775639354990        2.63505935173167     
   3.96678746004921        2.31737938460223        4.37784370991395     
   1.45843218462713        2.83600312987557        4.74499940170023     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.445322419895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.799401453305857      -0.256166546645726      -0.435733009654326     
 -0.155367176984828      -0.471399681309256       -1.61769100110327     
 -0.572526238215378      -0.358444924993180       0.557629400931416     
 -0.364225609495194       0.122541614945565       0.713193727926138     
  -1.76580153452950       0.852542354741087       -1.28086080710367     
  0.353433198814504      -0.349498520136615       0.301542679601006     
  -1.77849167656927      -0.698250167175905        1.17845109000579     
  0.315472869177442       0.116995050125926      -0.463722354633195     
 -0.876076064301614      -0.292143921724664      -0.898338848053379     
   1.79846469302894       -2.15890255674958        1.32800079147823     
  -1.30735684774749      -0.837121962701545      -0.523728281462821     
   2.49141833820450      -6.555822740721888E-002 -0.482877723632876     
 -0.198343685622826       -1.27119750134778      -0.378117109043085     
  0.247077887957030      -0.157099972561368       -1.23326693562803     
  0.545876988351806       0.322367761923426       0.830373472671059     
   1.35746264172402       0.625323791781463      -1.313126917890335E-002
  0.641868218899537       0.111194584203392        1.35978851030596     
   1.66656008851905       3.079492716008006E-002  0.557822411809647     
  0.601025465868221       0.499292789042475       0.763779076835830     
  0.188480116523582       -1.01234066985041      -4.211912630933074E-002
  -1.57779608317880       0.799929989131415      -0.814620627992194     
 -7.778636347348701E-002 -0.391409682617248       -1.01808946453789     
  0.506403928642499       0.472918562289114      -0.214217552522744     
  0.206252682532393       -1.73989591063142       0.586956456514950     
  0.738735237810118       0.294340307296999      -3.018182099312086E-002
  0.682591614103615      -0.360405350485416      -0.723637571968943     
 -0.325324014456416       0.923222804208549       0.659364296439159     
 -0.542000653992855        2.32175995872535        1.22034025519461     
  0.507588444413689       0.386581679170678        1.47639996015218     
  0.909956790591728       0.633209402718012      -0.636935207825255     
  0.643374296543498       0.216671722257942      -9.287071902357362E-002
 -0.107988547012927      -0.132646085821147       0.874794234326671     
  -1.32703113182358       0.891285722500774      -0.445066182877386     
  0.476703412908189       0.827752891080734       0.532747620414749     
  0.462971199222472       0.937520271349435      -0.276010387779139     
   1.08337310284795      -6.214760302776092E-002 -0.156177031882083     
 -0.969901794106162      -0.197629954177741      -0.842968047711204     
  -1.00486225293427       0.750936605527345      -0.399687626352713     
 -0.811702814383831      -0.875381568146692      -1.449624508830485E-002
  -1.87007350437161      -0.448442232529419       9.090886026824696E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.0703921181439        21.1485052539645       -49.8370193956037     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8771637591705        5.14029403988916        10.9419697046936     
**************************************************
     Configuration num.   1353
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.757212927236544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03579464639187       0.106367520538600      -5.969971172673326E-002
  5.113774362733900E-002   7.88871144592930      -8.969827078820165E-003
 -3.904605061681411E-002 -4.463704874436762E-002   8.30698894947772     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84880423218960        5.78741224983280        6.68051762416032     
  0.739204668269388        5.99717986726497        6.87034234321662     
   4.91541366087808        1.86443167095289        6.43062842440561     
   4.73760494716055        5.86376313632243        2.25215056447955     
  0.930643976633207        1.97634844393941        6.87845173712227     
  0.857450431494995        5.94625026380072        2.75669352147315     
   5.05768607326245        2.09904820833159        2.11869903118183     
  0.846015388664598        1.90809278017310        2.73767933138295     
   6.78220680589673       9.391867911198895E-002  0.476864761882444     
   2.61139335800016       8.543369691874704E-002  0.333098698406293     
   6.92501030776787        4.09512408217898       0.468479870950390     
   2.62816475585992        3.89301404618663       0.482951433767597     
   6.65657125772907       0.104309167070246        4.50094677689951     
   2.72364771894861        7.71942616941715        4.65210668212530     
   6.64496432283245        3.91183386882613        4.54314283489617     
   2.98430208053911        3.85396929940561        4.68246995002873     
   6.99070642092127       0.342201453849505        6.26161561754075     
   6.50468744990760        5.87868239897542       2.100340693475241E-002
   4.76478337116049       0.132468352054294        8.14454967815764     
   2.20174709964637       0.101346937005805        6.62531969158885     
   3.10577751852840        5.85405378939355       0.489929008830613     
  0.704746634780512        7.67540806628751        1.07325814615736     
   6.54934297433220        3.46214967051811        6.42732409723085     
   7.04717649484241        2.23749551816082       0.630255878437140     
   4.77336289618710        3.85580821935991       0.710087430555739     
   2.99903605860760        3.77968180604812        6.77727591956230     
   2.52585823716692        1.93150090968526       0.547432399494482     
  0.713602344908924        3.81771535753298        8.17839105943546     
   6.27455418822042        7.65905271469749        2.41581303874633     
   7.05406935281583        5.75494653575918        5.22669556566443     
   4.57958917694416        7.57878300577568        5.10216190034239     
   3.12662946930958        7.72567534454916        2.59108732927402     
   2.32782876951446        5.59448575850192        5.01429022277715     
  0.782562248255305        7.71656497537735        4.01266039121210     
   7.08600500658397        4.02512138957016        2.62380213457371     
   6.54303153900236        2.02066792924519        3.99979092970036     
   4.82218095984886        4.73265606746644        4.55440127553054     
   2.76037980891346        3.90956045227103        2.68015064482467     
   3.96269399438360        2.26033186591867        4.35143595700430     
   1.42116691166848        2.80200024327716        4.77413927874399     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.207838468406     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.937224794685103       4.578397556162783E-002 -0.541590280025065     
 -0.197191105939951      -0.563096796800481       -1.29787450587215     
 -0.510816526794848      -0.329041189909566       0.338460834418924     
 -0.583962560143019       0.350963164578395       0.738533518113880     
  -1.86259758153415       0.531524375836870       -1.12881522196833     
  0.420397723603076      -0.785892528758671      -9.540597075029476E-002
  -1.75401419383243       -1.08792218497625        1.48437406513326     
  0.145236104322764       0.117031210651263      -0.664502501640255     
 -0.686165723777608      -0.253107560070149      -0.543947433716806     
   1.95676495460146       -2.09725167201773        1.67155933564633     
 -0.842146467932927       -1.15070292011680      -0.673721309025247     
   2.31541165759047       0.489953812622933       5.797138081051852E-002
 -0.408607174868349       -1.32627947568238       -1.33718684838546     
   1.26485668825856      -0.110225339715289      -0.893033585435365     
  0.705145509121549       0.136909617875445       0.862764526845833     
   1.37700297158432      -0.426353648862287      -0.421469147693868     
  0.921963761492639       0.408537437085142        1.99046980465102     
   1.64061836513676       0.901779826361533       0.825619316248766     
  0.535444281171573       0.439160708595372       0.879443841245695     
  3.298108653630383E-002 -0.839632319239954      -0.390161744906717     
  -1.58736135505125       0.733422274488100      -0.667438859859102     
 -0.306619985271977      -0.377120656086778       -1.08652469993646     
  0.323621862507067       0.260062034668980      -0.227740342333563     
  5.842467669354310E-002  -2.00971696588246       0.259536155424510     
  0.698502211327196       0.227523902550341      -0.222270267468188     
  0.580940951999304      -0.566562856957098      -0.856663002678953     
 -0.280945274566630       0.839320193904085       0.433582621369590     
 -0.120816616642556        2.54855573540218        1.22708444577431     
  0.565755522484047      -3.165081301727853E-002   1.01469089704084     
  0.946696891607179       0.322477267568143      -0.920160775322140     
  0.192114953356237       0.299592703907198      -0.129007487908723     
 -0.332730503092046      -0.307481664423520       0.800892411562908     
  -1.25598799172030       0.981553792525429      -0.478829624038227     
  0.178883103966400        1.15165951278297       0.894691141364292     
  0.506431987590026        1.59597840033859      -9.529003996223201E-002
  0.953264300724045      -0.453021399479352       0.411855325952125     
  -1.50495143451770      -0.430924104491349      -0.942349218749957     
  -1.01156788611032       0.758430887173003      -0.630093274639069     
  -1.04727698137412      -0.121633954912546       0.362860591023473     
  -1.09264787641752       0.132863731916615      -1.435335548514870E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1590393704479        24.6104964481741       -35.6435555181699     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.4886954250169        6.11808634728515        11.4984019403718     
**************************************************
     Configuration num.   1354
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.757212927236544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03614819457995       9.145760044782446E-002 -6.318917210649062E-002
  5.119123882905864E-002   7.89662839694678      -9.444879843307538E-003
 -3.899510195875143E-002 -4.457880475560093E-002   8.29614969857185     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84798630866900        5.76130886683333        6.69248110439711     
  0.732512312861168        5.97551889101724        6.83098452412263     
   4.90248132427416        1.85240531660868        6.42414848504992     
   4.75692761622955        5.85517617952960        2.24864593773271     
  0.912307524970312        1.97681463872550        6.86447013842795     
  0.869307846576701        5.97743122145067        2.74421433990621     
   5.05330038620589        2.11391490880016        2.10245643660942     
  0.855229124991345        1.91924407904663        2.74379252530908     
   6.82110579084243        7.96579957769347       0.451295046407680     
   2.60077111289994       5.529783934854033E-002  0.303098418831214     
   6.89762179652617        4.06927696338826       0.494491724318557     
   2.64630093718991        3.86096586738038       0.436035734676925     
   6.64349185825020       0.113938487196611        4.52125788655109     
   2.69988297610238        7.72224093063276        4.62053248268631     
   6.65296368081710        3.91821207875221        4.53113631460727     
   2.98322932850072        3.86561952245839        4.70026066472441     
   6.97984005185412       0.345259256006276        6.26091579454630     
   6.53790070447922        5.81063133895205      -3.779520078075757E-003
   4.79823224268217       0.122884947031461        8.11271291687726     
   2.20089487870477       5.725409283405726E-002   6.62872231572853     
   3.09276444159462        5.86162475372524       0.459476886440389     
  0.717160897507743        7.67195909847614        1.07653535268446     
   6.59407433602036        3.44570197705937        6.39593472904368     
   7.06356647588235        2.21388279143658       0.695564433085363     
   4.76505029159097        3.87139402930776       0.704205681237862     
   3.03569742962067        3.79442908931508        6.76359186199001     
   2.53886319940868        1.93229910103876       0.575245735804165     
  0.685931806223616        3.81371242292763        8.19323372799522     
   6.26122296471807        7.71388229036142        2.45701216254735     
   7.05083790736255        5.80516068563220        5.24162731205206     
   4.59345708227349        7.57127542479817        5.10021642386252     
   3.17158229488413        7.72048346829106        2.59937134547344     
   2.28305000859950        5.58782372412953        5.01562874588952     
  0.826125118863561        7.71222515758417        4.00155126648943     
   7.03975529145870        3.98331453664683        2.58917690445523     
   6.62121616149949        2.03365122154037        3.92549357243489     
   4.83954769225735        4.72657588753060        4.56324489495849     
   2.76181956062758        3.94043416975704        2.71938223397406     
   3.94214581053659        2.20569143053844        4.32988143722879     
   1.36593762666332        2.78024362082550        4.80780570977473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.116835170222     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.957380729539712       0.369009157036427      -0.669213454621289     
 -0.190166045935173      -0.521942343546307      -0.861927122449337     
 -0.433718001615027      -0.315067389900054       0.102506640237376     
 -0.772682109048189       0.594576254043157       0.805734650522084     
  -1.85503336057021       0.224870358444627      -0.737007277847800     
  0.439445750192114       -1.19547733858840      -0.414588105811020     
  -1.68134531527613       -1.48991691291391        1.84145732642786     
  2.142795898443390E-002  0.116552747083096      -0.850272942843079     
 -0.330781354313969      -0.174910129241303      -0.179211874598411     
   1.92425940040671       -1.68479632260049        1.95224365155494     
 -0.248387435931288       -1.49148838361614      -0.803376258810624     
   1.85887765374494        1.07115927489815       0.540358107559936     
 -0.527795707312914       -1.35466596549658       -1.99557687471074     
   2.20009515770253      -7.073134115985995E-002 -0.430896021224307     
  0.851196805596552      -3.154767643892273E-002  0.694689011794877     
   1.06816222004407      -0.971308155778199      -0.772544100257024     
   1.07291616359243       0.655353239017173        2.34158650800448     
   1.35182610331733        1.67198679009641       0.892087936658863     
  0.443343111708992       0.331253062307645       0.981217563966105     
 -0.116027674267242      -0.446534497908241      -0.682928844695090     
  -1.38233094884978       0.515109990044335      -0.490681054054656     
 -0.590376964988169      -0.295652913113730       -1.07699985295357     
  6.411532781834813E-002  7.014243668593249E-002 -0.199524825187927     
 -6.403485129723792E-002  -1.95730679244248      -0.129214048147219     
  0.666971922212442       0.200379275688471      -0.389909726462977     
  0.501940459342868      -0.724677996612599       -1.04670657326686     
 -0.207522835582858       0.387223791164051       0.167523233228889     
  0.341403184976141        2.30189765649075        1.06185999319049     
  0.575852477835312      -0.495297566882986       0.510692903987462     
  0.732285977339605       7.256074698075523E-004  -1.20313082023460     
 -9.268109829297534E-002  0.293660632988355      -6.318127193211520E-002
 -0.536777855657714      -0.455942884536773       0.657837119462244     
 -0.953624599478477       0.798941371794108      -0.572493812532164     
 -0.215494281583101        1.42041763748613        1.00882550553550     
  0.468164494919884        2.14149140058229       0.224275459361614     
  0.636656438800512      -0.711157826719740       0.949742353443021     
  -1.72403096661622      -0.537948798551855      -0.930119725122973     
 -0.932898833565577       0.742464446720545      -0.668246613267478     
  -1.04523761321097       0.346685346370293       0.649796260759715     
 -0.350507615211834       0.664178075078898      -0.201728581400996     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.6629820821735        22.6964571723724       -23.5887749007005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7543413713098        5.88518513675842        11.3966141217525     
**************************************************
     Configuration num.   1355
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.757212927236544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03606116266923       7.464719351897670E-002 -6.625143758596463E-002
  5.126464705351747E-002   7.90809789908287      -9.256098791753653E-003
 -3.894746895746549E-002 -4.452435119202484E-002   8.28601584869291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84603940790909        5.73684443717195        6.70399392654079     
  0.723209338264063        5.95575937295628        6.79046721995348     
   4.88807797637832        1.83863310259832        6.41844676699637     
   4.77464515688711        5.85026274228100        2.24832040749187     
  0.890329723365163        1.97788372762168        6.85136718540084     
  0.881175879943201        6.00934236313037        2.73134816723362     
   5.04639170245453        2.12719826599757        2.09162233409504     
  0.864175424440064        1.93152227732472        2.75026220389322     
   6.80885786316392        7.95216094975922       0.432538852103919     
   2.64768921316508        7.92476729976521       0.270284509594976     
   6.87023382105779        4.03473860465484       0.514654008467652     
   2.67119285161042        3.83597308641691       0.390221319895344     
   6.62817164904311       0.117326085574455        4.53514828741002     
   2.68207441459151        7.72604241566176        4.59149071275840     
   6.66367988986439        3.92396500085172        4.52182724428797     
   2.98442540268965        3.87345884218938        4.71622212901566     
   6.98801298860700       0.352242357544852        6.28757875236124     
   6.58761748672056        5.76546342304177      -2.079029493893917E-002
   4.83414080256223       0.119523535760983        8.09778938521578     
   2.19849940567418       4.677624422715481E-003   6.62337484541148     
   3.05772949092368        5.87871122713129       0.422660452071745     
  0.729971649856099        7.66145528532737        1.06242017715245     
   6.64100382595873        3.42948774998281        6.36452070943365     
   7.07613394919603        2.15837264995780       0.753618402216485     
   4.76297773563846        3.89217916041427       0.698226261284547     
   3.08544037154821        3.79842858835686        6.73857103762480     
   2.54818067586616        1.94023778176781       0.607733946374066     
  0.664880479355651        3.84539652529985        8.21933816334802     
   6.24888147724999        7.76217430213112        2.50852834291294     
   7.05999846354709        5.85767181338169        5.23638447599679     
   4.61084185551834        7.56625978322431        5.09855365320149     
   3.21098573789124        7.71572189661618        2.61760297346613     
   2.22637984883083        5.59418976541979        5.00544579979314     
  0.865558695633386        7.72970347908662        4.01522373298188     
   7.00254984106865        3.97826664251674        2.55772737853136     
   6.70781457826031        2.03776537705544        3.86142964512171     
   4.83318552083841        4.70871051287693        4.55762639138381     
   2.75374761278874        3.98025960526641        2.75137440093164     
   3.90629213457254        2.15665768079759        4.32089593687978     
   1.31158074363215        2.77683426335579        4.84366925847647     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.284404075646     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.827497026399927       0.647509549004661      -0.804467450732496     
 -0.146471655148351      -0.376233405590749      -0.312704799718595     
 -0.318685342580467      -0.342386177213405      -9.282412178840441E-002
 -0.936636258447788       0.780367526253954       0.921335660050452     
  -1.79918712790883      -3.250736852046898E-002 -0.215272360871302     
  0.417374217473028       -1.46110835685937      -0.548611232475235     
  -1.58685326184221       -1.83093016001891        2.16986549517313     
  3.414201515854334E-002  0.122594043583139      -0.958939537078848     
  0.150756366027438      -0.104975669392426       7.253184766353010E-002
   1.75959008350693       -1.11641639545711        2.08360667402688     
  0.362990885285964       -1.53388730381330       -1.02314918734687     
   1.19914681942514        1.56033676346743        1.01309796875578     
 -0.451172985980732       -1.31278251971059       -1.95499896282603     
   3.03354527297522      -3.686235733340921E-002  9.886068049682450E-002
  0.898125168880541      -0.141436852917332       0.399073592452793     
  0.618013397481037       -1.03611722192385       -1.12518986139812     
  0.990165562254822       0.745448284286342        2.04671801348693     
  0.870035898530248        2.05311771565158       0.863440754660032     
  0.223627172862756       0.188670314656844        1.04196189894950     
 -0.162538576571980       5.221145239277979E-002 -0.814831629700257     
 -0.966574567832683       0.223133062307630      -0.311366989267176     
 -0.852827265116802      -0.152815810545042      -0.958024073238743     
 -0.235455819125225      -2.975598022654156E-002 -0.133100577537146     
 -0.183278191525923       -1.50067358209726      -0.494191284266683     
  0.717015105479622       0.143636957887225      -0.506718518698493     
  0.464654626741073      -0.808448518052603       -1.24972937519809     
 -0.100876431192314      -0.147976310431734      -0.108554610529120     
  0.633815417669070        1.66135870573919       0.792924006345912     
  0.566724523807554      -0.905711658389258       6.190033330826095E-002
  0.275400852943263      -0.354433332918712       -1.46053170326080     
 -0.234966776200808       0.261513234233924       8.320300736424528E-002
 -0.721724303260255      -0.576616324869403       0.425112243578593     
 -0.440383673907567       0.351982816711178      -0.702445110643379     
 -0.697857803750642        1.49705154963709       0.760282393250340     
  0.376550396942896        2.41239081025057       0.608356992195244     
  0.131011706553333      -0.730932286619526        1.37127388273835     
  -1.54888466331047      -0.514246719472097      -0.772835979354406     
 -0.801267193745275       0.666032626484390      -0.577003985927575     
 -0.899203447402076       0.622759573990337       0.767846904721194     
  0.198553025288252        1.06184328346014      -0.469665875155797     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0806554684395        13.4591940775629       -16.5656748595634     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.38106895016372        4.77051148054799        10.7565088326136     
**************************************************
     Configuration num.   1356
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.757212927236544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03520063947674       5.652175397470408E-002 -7.011138391041408E-002
  5.133719800481494E-002   7.91874814901330      -1.002091747487096E-002
 -3.890080529029562E-002 -4.447100576137672E-002   8.27608822320106     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.84174417568854        5.71358656773941        6.71485604778715     
  0.711659094200480        5.93402261494261        6.74958306013380     
   4.87222081577712        1.82270609315986        6.41092282499947     
   4.79029378479758        5.84395348114719        2.24909990808520     
  0.864187849843488        1.97828564639659        6.83780481295542     
  0.894035348525299        6.03649595930011        2.71566944875947     
   5.03822769403918        2.13568429326122        2.08432053176385     
  0.873212599468274        1.94324082998387        2.75761913500960     
   6.79548085062932        7.93750526747100       0.409581757793493     
   2.65022034200033        7.89300107477835       0.253658864010460     
   6.84378614912237        3.99277376419092       0.529173949268022     
   2.70188071165717        3.81814775819386       0.346565958896379     
   6.60961615618283       0.115037131655026        4.54047951446515     
   2.67424058206070        7.72676527250312        4.56240334061854     
   6.67920943825357        3.92750105115212        4.51482642217710     
   2.98378273885524        3.87486960498816        4.72775946224119     
   7.01198482450602       0.368426569532127        6.34209523230487     
   6.64457222760345        5.74588136790171      -2.755355802577093E-002
   4.87140691901426       0.120751492796531        8.09508502663848     
   2.24272845590225        7.86968653593651        6.59975624576266     
   3.00955247495126        5.90100585185229       0.379722966593385     
  0.736501512171623        7.64458688055219        1.02671345942950     
   6.67312834026486        3.41096861375206        6.33097165844865     
   7.08358728804867        2.07984356596879       0.797869300160033     
   4.77491937436161        3.91222286754209       0.684965777731554     
   3.14025139549114        3.79017812028940        6.69637379551933     
   2.55694477725896        1.93888750107094       0.639105473712189     
  0.654631495951460        3.90340969819642        8.25301026889717     
   6.24161139321382        7.79244076702660        2.55634225830005     
   7.07333676126401        5.90040442518501        5.20691314621576     
   4.63038090338297        7.55968411646926        5.09561360115339     
   3.24465155760649        7.70363695134456        2.64448538249193     
   2.16918203823961        5.60769248916703        4.98420916716316     
  0.896389581778427        7.76821551303027        4.04299219117948     
   6.97257958401417        4.00538504460413        2.53073894053514     
   6.79745839494824        2.02167934023192        3.81580179252223     
   4.80535208135392        4.68459866115024        4.53779943395182     
   2.73184248522639        4.02642103344956        2.77546161265228     
   3.85388781013222        2.11700129157353        4.32064123248323     
   1.26476069868508        2.79370496719960        4.87435400359036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.621125090111     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.588337989447737       0.872942170760707      -0.950033114786111     
 -6.379912320808312E-002 -0.109250043026327       0.297035391365505     
 -0.201341747718118      -0.433527784709175      -0.218434866460611     
  -1.01716532645980       0.923468979454075        1.08045521682194     
  -1.65342998321358      -0.315989405539225       0.318809018972474     
  0.340642156283823       -1.49403028965859      -0.526148635006259     
  -1.44804336019963       -2.10792503752009        2.42744246558003     
  0.199708186140131       0.116533854644389       -1.05480664845373     
  0.798859898171900      -0.100994251313843       0.171592856139281     
   1.47735644137903      -0.548559163984099        2.02495045308802     
   1.02009808773025       -1.10644586692099       -1.39785910959586     
  0.519065240454003        1.80495871597426        1.33328221087942     
 -0.164486597543945       -1.21586403022758       -1.31467042850266     
   3.62777871984493      -1.345000565629871E-002  0.698649574739015     
  0.796774177968212      -0.187995984693030      -9.506188375155503E-003
  0.112317049804771      -0.816741901060437       -1.57768176608411     
  0.672714385501439       0.592220310299530        1.17889263114741     
  0.260255340114695        1.92432661214416       0.805773616360326     
 -0.155877937053787       5.024141927074458E-002   1.05149655755194     
 -8.297272342182670E-002  0.522934312967766      -0.811980335385261     
 -0.415160865667824      -0.119630043484909      -0.171589812477607     
  -1.02239670904392      -1.725517447989740E-002 -0.716857296360345     
 -0.457213288689036      -6.974068885020248E-003  2.264347739062466E-002
 -0.323690784077651      -0.777703372808656      -0.725028287762807     
  0.681332097968420       3.954974668615886E-002 -0.553311372032293     
  0.398141102945300      -0.795482458352049       -1.07123571128820     
  2.662079238680107E-002 -0.485915561522556      -0.364878838543910     
  0.678577724020062       0.814926261285184       0.540154720176736     
  0.489268666983001       -1.17414918831160      -0.258707141457557     
 -0.233427033826406      -0.651648542400430       -1.61120871972869     
 -0.255889786742642       0.240150779582556       0.273325886501404     
 -0.863827606437262      -0.655210125411557       9.367001362237937E-002
  0.134097742807405      -0.191223135653633      -0.827547897188746     
  -1.16237713632454        1.32696852083258       0.254747402636872     
  0.254134817020442        2.29262913095475        1.05740889156162     
 -0.536813664844799      -0.396188380953655        1.58319715223493     
  -1.07897880241977      -0.449348200624640      -0.542056757713799     
 -0.630563607758062       0.511789218937686      -0.544341407361248     
 -0.676930566096885       0.762133468483630       0.710944640118464     
  0.554900478509224        1.36704383742215      -0.696822034181695     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2428331412501        2.19951366257636       -14.5170189717681     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.83563985535196        3.48882483361879        9.66470981553247     
**************************************************
     Configuration num.   1357
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.757212927236544E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03462574545525       3.509935113838589E-002 -7.356929338012563E-002
  5.140523930105077E-002   7.92977773454714      -9.292536205675585E-003
 -3.886149695853486E-002 -4.442606887548728E-002   8.26772543432925     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.83647426490001        5.69088510607304        6.72689201406916     
  0.700883191176027        5.91318583893921        6.71276256980674     
   4.85452274681603        1.80434641745481        6.40556187722033     
   4.80415426030478        5.83554190258491        2.25286364489973     
  0.834449180591294        1.97944586759275        6.82701123506710     
  0.909270081671429        6.05927173330248        2.69945124861051     
   5.02787920950389        2.13892248029550        2.08067691247990     
  0.882546899110143        1.95451470469232        2.76468854027692     
   6.78404208978739        7.91889503303696       0.385895967298802     
   2.66119772321241        7.85723744424963       0.250336398340686     
   6.82366210907250        3.94041701500721       0.539519824818513     
   2.73428799013669        3.80991118884408       0.308030611827851     
   6.58898688750329       0.105330376111584        4.54328206692214     
   2.68322756320627        7.72630882405636        4.53993870312569     
   6.70308979682043        3.92530690929493        4.51032906044379     
   2.98267908485837        3.87092733358819        4.73589144001756     
   7.05114124718748       0.393528161292498        6.41321863155475     
   6.70284979379251        5.75492404766086      -1.804839648200364E-002
   4.90342082356447       0.124866880604059        8.10907207170630     
   2.23487022510299        7.83455025125774        6.57837582137987     
   2.95669467166123        5.92322465102617       0.335486523104175     
  0.729055300821316        7.62497549906084       0.978730341015357     
   6.69286258751622        3.38776539143074        6.30325521689718     
   7.07799986514613        1.98593559687092       0.833306618404769     
   4.79397336483137        3.92822664327350       0.659938467879425     
   3.19831442771828        3.77022736704535        6.64672645317473     
   2.56774699980471        1.91956024033384       0.669633338367619     
  0.699493424442580        4.01480680116754       2.837487192099722E-002
   6.24605724462744        7.80104321304680        2.59163631716393     
   7.08558540817955        5.93371526855311        5.15287453177828     
   4.65158370363396        7.55334263696095        5.10097433089163     
   3.26605289656603        7.68118174598139        2.67743146203953     
   2.11607560532016        5.62343451672133        4.95207247641667     
  0.907254840917253        7.82282942055439        4.08396367473672     
   6.94967414485463        4.06520104572520        2.51958923791841     
   6.87655803507714        1.98991079363438        3.79890662789215     
   4.76422357537220        4.64880300680845        4.51438900721302     
   2.70222122524327        4.07716064946899        2.79421371303171     
   3.79030779304161        2.08737758043987        4.33623089902545     
   1.23039604007383        2.83605383001994        4.89783046390549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.978410749980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.271477876014849        1.00376461648907       -1.09408131903840     
 -2.553774578652331E-002  0.209667459361025       0.749199734519339     
 -7.247061366681627E-002 -0.503249000553860      -0.269280924611641     
 -0.932615595118999       0.985543461511074        1.26464263351083     
  -1.34210353237636      -0.585695776016061       0.637046942630925     
  0.160881542108212       -1.36746126129215      -0.364145681214021     
  -1.30494732241995       -2.31638292720050        2.58583088094537     
  0.439564581693195       8.408832623574782E-002  -1.04710757578138     
   1.53392751237894      -0.205342254890820       0.241694668861497     
   1.03482577318492       0.107785885148278        1.72446159211199     
   1.67236237186027      -0.236715918863888       -1.76723506085972     
 -9.887467648385560E-002   1.66506442810239        1.52030977677435     
  0.283768981096679       -1.12345625561123      -0.731165308617009     
   3.50138488264156       1.311301900360391E-002   1.27066200799651     
  0.613753838113170      -0.134097979598236      -0.409070279289512     
 -0.486807080497851      -0.511481152562958       -2.10097317405414     
  0.179734802368835       0.234183172560865       0.290195674082920     
 -0.418153541733645        1.38182639471697       0.707368881371254     
 -0.719289762766973      -7.670420029181106E-002  0.951997094236398     
  0.102176859020734       0.859103658997766      -0.538398691692429     
  0.142672345251938      -0.483009576882215      -9.072546769103233E-002
 -0.913335719475373       0.118597194928810      -0.473764844003310     
 -0.591005773430327       0.114239632188769       0.260324189913411     
 -0.410524356440853       8.734974677670204E-002 -0.792371133881952     
  0.546338518366770      -0.104678470155277      -0.491973390312322     
  0.287550759400586      -0.680247778854559      -0.548981402500296     
  0.165977857852040      -0.542117329689854      -0.570718036995597     
  0.541786349668213       5.169344088648507E-003  0.354184347896376     
  0.292040058506362       -1.26844236128150      -0.390048921950278     
 -0.601301019575135      -0.900303811097184       -1.50859766954869     
 -0.226166250213727       0.224008880196744       0.415505757682019     
 -0.895771581963384      -0.677255828464073      -0.362327324231748     
  0.668449891131250      -0.646127893132470      -0.839172234891848     
  -1.15961592750175        1.04099010521301      -0.256855465168951     
  0.136379499897560        1.81564459052693        1.34993496684419     
  -1.22837460988249       0.125338473207781        1.56191740971826     
 -0.426283311808799      -0.277824232704851      -0.320085895845134     
 -0.427177524082925       0.280765627103248      -0.599352852499558     
 -0.441875710152706       0.760328980006959       0.481984200701475     
  0.705772843243119        1.53213531694262      -0.808166455595716     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5961297048412       -10.9353422269881       -16.4826686423377     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.95445751849207        2.91669091607842        7.36473707997697     
**************************************************
     Configuration num.   1358
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.794544635074635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03827182567143      -0.282014258039042      -5.438704671874477E-002
  5.068266218301833E-002   8.02095223876399       0.272156333899973     
 -3.765652411007309E-002 -4.304855614558319E-002   8.01136926049113     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.82801099525395        5.42483963408723        6.71707122377481     
  0.694181949489836        5.77017001315863        6.40522325833152     
   4.59695296079810        1.49727487684238        6.43689606255589     
   4.91286406559240        5.80462671805184        2.63113921607378     
  0.454954339738671        1.84946052131716        6.67354757009529     
   1.01805079857948        6.13076489408024        2.50538149689914     
   4.68475920991701        1.71002056487328        2.50541257040704     
  0.965343875452800        2.18723931644137        2.66834138309761     
   6.91172649191945        7.74904981717789       0.865346010238246     
   2.90613992950028        7.90054153994492       0.657791293687416     
   6.96872734872572        3.86179178503427       0.553908870092087     
   2.86557066747531        3.77745056401494       0.563264711253468     
   6.89933882177368      -0.237253157563546        4.33455644670669     
   2.67288299728218      -0.104061240556785        4.52744554323631     
   6.70360865743998        3.67668402022007        4.37510097275279     
   2.88313696912968        3.94579615490620        4.48035816720927     
   7.08832525954328      -0.247731860401166        6.46956412487756     
   6.89645596136632        5.89280349647250       0.725445383889756     
   4.97407255647298      -2.977841306487085E-002  5.168537304200800E-002
   2.66597671591128       0.622107292028920        6.59910254432853     
   2.91207534775299        5.65674169004503       0.340987258164834     
  0.749352338238627        7.72267316436467       0.964457333774506     
   6.42481574701262        3.70192569304377        6.56121783425979     
   7.33930110859009        1.55613146834306       0.477140480080786     
   4.86031802211772        3.75670281251745        1.00758092151534     
   3.05394964383370        3.43716503160734        6.21787077962071     
   2.68010873663260        1.74087414862313        1.05998425056375     
  0.977119401828904        3.92959880532929        7.82389331553554     
   6.59480702833975        7.68089391336189        2.72734237656917     
   6.89456748631818        5.62514302373201        4.45081818386262     
   4.63989024990367        7.53964752052086        4.97403820290301     
   3.30452743324946        7.38912753374184        2.34943252102936     
   2.69967630990070        5.80276558787482        4.93123253877592     
  0.824908677321796        7.86923070430871        4.39306787939593     
   7.86158474760618        3.64173126148687        2.40061171223230     
   6.25575130687530        1.71077755658233        4.53320748573166     
   4.88280522497770        4.02374919004562        3.97785050305816     
   2.52463458498977        4.28193980332832        2.68669243149869     
   3.00900210056714        1.63424640115986        3.99677593415400     
  0.657026936348864        3.58404760685342        4.64161966745970     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.025443569422     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357164187561456       0.969076375318716      -0.798531851017929     
  3.954847780050114E-002 -0.289715030307953      -0.152732195209563     
   2.75370523329499        1.54427280440829       -1.38184635232435     
  0.336717749672391       0.358974395420624      -0.506388027280371     
   1.39518581994716       0.809528170341953       -1.12382166921220     
 -0.641825324732267       -1.08257049279228        1.12102711220713     
  0.949724523527543      -0.358028057835208      -0.192469721621610     
  8.481655967548343E-003  -2.25169057621663      -0.221457700591787     
  0.468118851518633       0.420044541359974       -2.43542351790187     
 -9.061004601879893E-002 -0.200452281979153      -0.815703627412448     
  0.607713141673149       -1.48913073176995       0.265378494140580     
 -0.433393050606941       2.650799171884446E-003 -0.197573650483480     
  -1.96593188294416      -0.588496621998084        1.44234044450646     
   1.20421262578908       -2.69664082348580      -4.687474047953852E-002
   1.34048327617821      -0.507908251451157       0.514299076143082     
 -0.808224225745739       -1.06234780070378      -1.684986600420001E-002
 -3.441133458209418E-002  -1.00037729465181       -1.07494239136433     
  -1.11192781376675       -1.94122828723653      -0.151435586038275     
 -0.486383501797264      -0.554792988620671       0.956975005513089     
  -2.51452994091248       -2.08991019070568       0.318974781286621     
  0.623383207516941        1.19068747381581       -1.01665637803339     
   1.62915901164778       0.460737689072870      -0.389928205266020     
  0.103834936915426       0.604337251925048        1.08826638774476     
  -1.24540496282456        1.33988945678518        1.30164986701463     
 -0.232335354685241      -0.294588525666278      -0.412573002608509     
   1.47681287206359       0.228461366432677        1.76524520319279     
  0.559529733560959        2.02785970715971      -0.441253281703525     
 -0.608266927436378       4.998746851893927E-002  0.788284422548566     
 -0.509812434787198       0.762381321830652      -0.223460124981124     
  0.588302418075237      -0.187641769934444       0.538575146663551     
  0.200814438016875       0.111163767928684       0.344268599330993     
 -0.779312743037628       0.364456367898953        1.32952621171842     
 -0.939967200905999        1.60161733408797       0.864889516949603     
   1.33826362473813       0.486708985213272       0.164501244941234     
  -3.19057086815001        2.35136040699854       -1.92214566956488     
  0.592311544277155       0.683492895747813      -0.682472763488501     
 -0.347449946313219       -1.14325465445988       0.649334804871413     
  0.333902353570393      -0.432015184007700       -1.14216520207240     
 -0.205949270105908        1.72757201660967       9.085403263879936E-002
 -7.853177720337159E-002  5.784586521101933E-002   1.81951345345614     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.9919767426899        17.3245633568130        27.6301239361819     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.4927293611292       -22.5808808520059       -13.4305224834979     
**************************************************
     Configuration num.   1359
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.794544635074635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04396039079266      -0.293505556164095      -5.274929241060061E-002
  5.060277833531700E-002   8.02286264956830       0.291930450823825     
 -3.762364181308056E-002 -4.301096543742822E-002   8.00437360091970     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.83174453166087        5.42069252078766        6.70681388578882     
  0.711795388248614        5.76362487552018        6.41312848373042     
   4.60234124958268        1.49488451172277        6.44008619048640     
   4.91940247472292        5.81362159436653        2.64506747210904     
  0.455272517336009        1.83969012669990        6.66820022926023     
   1.00965377284212        6.12301418989973        2.50247848504110     
   4.67482909038946        1.68086974960841        2.52552284786494     
  0.955480739897152        2.19536166919841        2.64657267890091     
   6.93936084199517        7.74814825595581       0.882148378989538     
   2.90596536858761        7.91123817729537       0.672776388493915     
   6.96292295623653        3.84745535655128       0.579075212989881     
   2.85038537339021        3.77315105083675       0.578782833311669     
   6.89562205435393      -0.229648078966257        4.34755765500166     
   2.64839228349280      -0.111942440264227        4.50559653294332     
   6.69780753509465        3.63364303450102        4.38176616570567     
   2.87041228371752        3.92242091017976        4.51160148490554     
   7.16206212017766        7.68787654450422        6.77363999682541     
   6.91317848940410        5.89830594991217       0.815532912756803     
   5.00556898893371      -2.079316736228339E-002  1.388626289196327E-002
   2.62730257249645       0.591615864654941        6.55104574017260     
   2.92416468055868        5.67025662937454       0.358475313846468     
  0.744945769388014        7.74643084318613        1.01210557186637     
   6.36491794598228        3.72061698373414        6.52676798783721     
   7.34263937323713        1.55353972818379       0.452021976661900     
   4.85228678615482        3.81615837784828        1.01850103706126     
   3.16154514333160        3.43092785554706        6.25495225032509     
   2.68830000482408        1.73573327797578        1.18088439913530     
  0.994462719044732        4.03601590515266        7.78279197667319     
   6.61414273418278        7.69398830427655        2.72931546857695     
   6.86214747916441        5.57990088135838        4.40572651614372     
   4.64672513520127        7.54229584099257        4.94560999065511     
   3.35442043118717        7.41809510888640        2.40757975015743     
   2.68218536901217        5.81365261094123        4.98411658675031     
  0.865703704469848        7.86851613661042        4.44070131704889     
   7.86507179015398        3.64580492687138        2.41412350843979     
   6.31505917132613        1.66403233236948        4.54342990241582     
   4.81506435195870        3.97413616373277        3.98971425925512     
   2.56269813884818        4.32212204353508        2.74621808347458     
   3.00692491375050        1.66893210604908        4.05944704639969     
  0.647919636938260        3.54144739100738        4.61904738704616     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.933090846775     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.471333754979841       0.951121676627128      -0.780990413929382     
 -0.118864428105340       0.390578729584102      -0.501013666341680     
   2.37474579213154        1.49899884724065       -1.78217063319158     
  0.455770982260966      -0.219180530267045      -0.202776488845434     
   1.27542400524886       0.693926170527893       -1.46119646691323     
 -0.621670154435821       -1.11211286257796        1.40282004989094     
  0.906806570601761      -0.209641681643814       0.157866686986846     
 -0.115056678065027       -2.40263182036194       0.451358624860042     
  7.607580511861026E-002  8.584341864513198E-002  -2.37974095858796     
  0.106014053782110      -0.466987902527565      -0.254282327665425     
  0.315571305823606       -1.07064732091690       2.107647433663732E-002
  0.158442223168459       0.669798130761111      -0.155981435895303     
  -1.52203379729373       -1.26302086096239        1.01639250266243     
   2.15678633481641       -2.34766966158400       6.667336079403258E-002
  0.745629838656687      -9.351234704222422E-002  0.407396535665619     
 -0.634567605520046      -0.851002835707217       0.175379031235664     
  0.152258598940252      -0.586862730853852       -1.02976417283849     
  -1.04096596337416       -2.05973833811214      -0.208912855477924     
 -0.724323980654247      -0.648707091519571        1.26415997535742     
  -1.98624980550748       -1.70056688947027        1.11139589125727     
  0.509734864889475        1.18139127613911      -0.776965210756909     
   1.93082272474634       0.686899433197533      -0.476547348737846     
  0.488384766503893       0.256022140829107        1.27883538420177     
  -1.15269903115463        1.61509920608649        1.27621681511442     
 -0.342637807636868      -0.669274133548096      -0.417796860187414     
  0.898734495814668       0.285571695418368        1.79058075004651     
  0.605000598232038        1.89670606243904       -1.50691328546125     
 -0.653876498977027       -1.10834617364625        1.15465589117501     
 -0.457674118798635       0.954330967541970       3.512158470646334E-002
  0.699718275428764       0.101129322657446       0.514575713483806     
  0.189391975316980       0.167444388558167       0.372629305634372     
  -1.14320166710945       0.628922991529663       0.423943498650555     
 -0.832479632018803        1.22465447519407       0.778644155192354     
 -6.095527418482085E-002  0.475518952653076      -0.127528976458052     
  -2.97116984896174        2.13662733097133       -2.01493082068999     
  0.403488160064346       0.972773616018649      -0.480656950279857     
  0.718377526124218       -1.06088456429045       0.547137475299324     
 -0.179354771840867      -0.430840624154364       -1.70540369183072     
 -0.270809438043299        1.31861540741501      -0.143179662334632     
  0.143960622738895       0.107692216516689        2.16612046814291     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5067847278090        16.1517613220705        29.3577849733940     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0186544050910       -23.6791167419489       -14.4901610644642     
**************************************************
     Configuration num.   1360
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.794544635074635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18213272607660      -0.239993762987618      -0.109927834634844     
  5.092100727958972E-002   8.08152624159534       0.305163618802649     
 -3.741824605295146E-002 -4.277615909303605E-002   7.96067595998416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.72920478142073        4.58073779009259        5.92117473040140     
   6.70477854071540        4.10499129345896        5.55781067374293     
   2.54083272132514       0.526539711712286        5.73903185598784     
   2.73582209371741        4.41702207719042        2.19708643205115     
   6.70801263073574       8.976249416896875E-002   5.36078389366175     
   6.51202348790260        4.51985365475083        1.67273840806938     
   2.73030819128551       0.622753379682147        1.46175973835683     
   7.00312069723851       0.591648917427538        1.43004295553267     
   4.59568411998942        6.36826709094002        7.86737813773532     
  0.625981274941795        6.49776764537589        7.74820623521571     
   4.70685530374509        2.28703250665994        7.85671409850837     
  0.738798386329196        2.69665658651194        7.67330639979693     
   4.59173881357887        6.45485410710938        3.99146191102995     
  0.632681324802849        6.72674244563562        3.87290515043264     
   4.64378185252385        2.30009458801779        3.96493227459026     
  0.422827718768260        2.57489685713996        3.69634745245105     
   4.92986445677816        6.50436429946729        5.97952375129968     
   4.66061553334258        4.31110667894363        7.55294644681203     
   2.69625162798380        6.76577383239778        7.76521567715938     
  0.582508692402249        6.37353584713659        5.86143698759789     
   1.22133646159665        4.51621041993081       0.204691392735449     
   6.88113655548231        6.04927770070419        7.80894007545677     
   5.32025066816174        2.29139343648451        5.88018053660455     
   4.85847526010977       0.342985721557355       4.365865383699984E-002
   2.73522870552199        2.07481088744303        7.43658898241735     
  0.574737716700345        3.35681933674355        5.90298134906358     
  9.535490367141994E-002   1.05960586764255        6.83431560590172     
   6.48914867222223        2.56419873377721       0.469316485508400     
   4.73325478899211        5.82154563811668        1.84069548559600     
   5.00469333605919        4.36379297869826        3.91613143753787     
   2.61608718916714        6.32023813708523        3.81528085656588     
  0.683711613699963        7.12573964104480        1.68297066615313     
  0.234268289462888        4.37457492371690        3.33398362975635     
   6.50440171409844        6.68265202400982        3.74179367412586     
   4.29522764011434        2.60279671326371        2.08028721849797     
   4.24265854943690       0.327503613392351        4.09150820802159     
   2.66673318391420        2.86039819824693        4.16754864693339     
  0.852166180778377        2.18835159457438        1.53929720296716     
  0.646487561338481       0.770394480204085        4.11623116212841     
   6.59955519025984        2.03486147006667        3.43432623457473     
==================================================
     Total energy (eV)
--------------------------------------------------
  -310.779621927068     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.696503336357208      -0.326721984037104       0.603089561920797     
 -0.135831460883440        1.88141547812703       0.721951824176060     
 -0.726675068877883      -0.356162131721656      -0.926691141001905     
 -0.663012311074574       0.202828383028082      -0.760956733968123     
 -0.727858997155069       0.100142858171435       6.780577555621546E-002
   1.14409647026513      -0.297597393698793       0.747606237092265     
 -0.426732305613211      -0.983622326055988       0.727402341019522     
 -0.101662838929474       -1.48298047382982       0.209164630735467     
   2.04447720878154      -0.699185083323308       0.274118464854637     
 -0.128105149600040      -0.280176682659092        1.76225203303433     
 -0.395274881465563        1.01361793224306      -0.852392408831696     
 -0.856030975507329       0.342352424176763      -0.672999107518820     
   1.01253919528060       6.099814674626366E-002  -1.14998028766539     
 -0.483619834231246      -0.338249364102052      -0.451664289545727     
  0.414002813131377       0.890198427393397      -0.820892058465193     
  0.831682829948758       0.394550533743231       0.517010372464511     
  -1.08057813518456      -0.418752482650789       0.398636901177108     
 -0.916579607772065      -0.184971270323960      -0.110760769708518     
  -1.30134687180114       0.793181417320670      -0.382802971666838     
  0.151491935779978       0.196080702015140      -0.924440409062814     
  0.457294749734252       0.314543800792850       9.289993398199579E-002
  0.217301942895324       0.193037990799675      -0.247469152383101     
 -0.717365176688869      -0.883028232533626       -1.56477222171995     
  3.356079921704632E-002  0.312767283559534       0.610499702046100     
   1.17297648085118      -9.500177618088040E-002  0.396113925977805     
  0.158462183196274       5.577060834128317E-002  -1.18858949200185     
  0.850335366346335      -0.883882993367446        1.96861671836120     
  0.775107407243683       7.002516536460036E-002 -0.875766766538360     
  -1.93747163584455        1.82114305436943      -0.518375682327639     
 -0.515144206993616      -3.329646562286130E-002  0.823536673762646     
  0.633178763297493      -0.524260588255729       0.402914225708569     
  0.335692085070944       0.541579044524178        1.03807749875920     
  0.191997233105438        1.27278256943888       0.186595874162930     
  0.934372921523495       0.168664306118699      -0.141553306851352     
 -0.819536980704568      -0.965263694272487      -0.442292363631455     
 -0.132788745826331       0.941918909459102       -1.12490136892172     
 -0.487334776956181      -0.114012470670523       0.391861828990393     
  0.572892716847420      -0.899339679437336        1.48649638868534     
  0.366613442135859       -1.48533349141975      -0.615003031130520     
  0.964980293561391      -0.313172303666519       0.345758254347457     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.5579585819946       -10.5238642222321       -17.2773131824685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.21643451442140       -9.26577825841011        1.27549430188240     
**************************************************
     Configuration num.   1361
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.794544635074635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18141253252094      -0.217877453555290      -0.127552950605134     
  5.093603017438853E-002   8.08807640860443       0.311037083373203     
 -3.743007826894765E-002 -4.278968556226632E-002   7.96319324626492     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.73587729803386        4.60039430576232        5.91857408517604     
   6.68536266206049        4.13080596839167        5.53823569397788     
   2.54980246595229       0.523007338516058        5.74513466772137     
   2.74292076309899        4.45403334973111        2.21125609762159     
   6.69995347144715       0.115235061662385        5.34444923377815     
   6.50624574124970        4.53391235754583        1.65585333661031     
   2.74551387331464       0.600462478211667        1.44872233323510     
   6.99070306065823       0.607810663070560        1.42198454280089     
   4.61166510313591        6.37801578487246        7.86089705901234     
  0.602544203077692        6.51055511433315        7.75609305800989     
   4.69812713483988        2.30041133304522        7.83839860009739     
  0.762561402958262        2.72188427635607        7.68601704643718     
   4.63099456378195        6.48306726540894        3.96015332650777     
  0.583015916415646        6.73866074887943        3.87495827330238     
   4.66380238446432        2.30507911289686        3.98863273956023     
  0.395448077092933        2.58109113202955        3.71773531385988     
   4.86066075957362        6.52511954173662        5.98500749961889     
   4.65010281362280        4.29293382164767        7.56652179543822     
   2.71758856461990        6.75610444261231        7.83993806505819     
  0.586403967152513        6.39461265784611        5.86997516939621     
   1.21609353069698        4.48729528720403       0.179621627517379     
   6.85817632157830        6.02981000921670        7.80408172239184     
   5.28504383669976        2.28377056216114        5.88672292751395     
   4.87761902418455       0.459716132571966       6.420188712813438E-002
   2.74741829305352        2.06063819831378        7.42222933940908     
  0.524060157711847        3.31715824667622        5.91910269495477     
  9.554244796747227E-002   1.08009191890847        6.79811440525912     
   6.55471734508677        2.59809309242681       0.401837964028878     
   4.73744330735793        5.83074484984318        1.75611380776598     
   4.92476552131509        4.33665318668430        3.94587296277414     
   2.61793494696057        6.32969338938751        3.81368778925613     
  0.739769328228065        7.19190606941537        1.70307719374970     
  0.257271154478129        4.42053697836822        3.30635770029499     
   6.45615347018035        6.66366266278246        3.75147718446691     
   4.28789593960025        2.58666323632310        2.01094760736225     
   4.27761286064055       0.388411848638964        4.10414184911726     
   2.67161070722574        2.86631580321574        4.16200433311237     
  0.856926732402962        2.20005809141179        1.55910914330414     
  0.660749100110778       0.772149512417036        4.08245219994092     
   6.59725356937249        2.05373427882471        3.42261231621872     
==================================================
     Total energy (eV)
--------------------------------------------------
  -310.800852472799     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.794790256741899      -0.419725167622732       0.407823897402677     
  0.119175209839285        1.63555676298783        1.05815334295002     
 -0.909448432876357      -0.362822240960384       -1.15206178745167     
 -0.902001096033700      -0.246923718003405      -0.799012290395730     
 -0.389856985291160       0.173747699712325       0.268310266825396     
   1.37522632928040      -0.919618649839690       0.612173242367918     
 -0.708025653357297      -0.619164499135987       0.980288663986545     
  0.311158936521767      -0.770100674747265       1.356497618350703E-002
   1.68956242816565      -0.524356536874307       2.979090401875898E-002
  0.247438477762853      -0.258572320901281        1.81831983844756     
  0.399256768682420        1.78029328844725      -0.438652020854927     
  -1.36541168473616      -0.815919148228846      -0.552158551277514     
 -0.588680832941927      -6.745554660560570E-002 -0.782594371596203     
  0.140764443323719      -0.433342761809245      -0.643426750943534     
 -0.426674785689578       0.958763205547993       -1.30071319290895     
   1.30461833539546       0.665705395356106       0.227882795583609     
 -0.864531578114580      -0.283976278421411       0.160396819079877     
 -0.879551876005066      -0.414302576263426      -0.374769669735909     
 -0.961489499748332       0.840858814945239      -0.542521454484328     
  5.531367047914348E-002  0.145693794378657      -0.509615449533726     
  0.736804527035757        1.36212380295793       0.351971083041333     
 -7.609364446531013E-002  0.434271974547511      -0.249653871103396     
 -0.414996059802740      -0.711847736948100       -1.15683919231394     
  7.037270182718540E-002 -0.800229188859793       0.425413000605777     
  0.992565563574487      -1.127917317692611E-002  0.332730060484659     
  0.216469575388074       0.677125349478414       -1.73969990819142     
  0.826469789416921       -1.23928105953208        2.08386885025053     
  3.434606111753619E-002 -3.726116682385712E-002 -0.731747530900426     
  -1.81039288374663        1.98527959728982       0.408470537972508     
 -0.177638802544411      -0.289859497772850       0.536919824474496     
  0.892734505522396      -0.333940687473301       0.431746848722681     
 -0.227051720301890       0.268982641783203       0.487377388799363     
  6.952717360912815E-003  0.737280968672752       0.460613024392236     
   1.77535578335445       0.175822902980573      -0.270238314544632     
 -0.611830146074197      -0.703634528245649      -0.372694765847963     
 -4.142685202795144E-002   1.00837435119882       -1.12244482733777     
 -0.683023819416021      -8.009922100948336E-002  0.456754923918838     
  0.512404850149265      -0.924970930617976        1.23018356067812     
  7.913734116494214E-002  -1.32916561246073      -0.382752727065119     
   1.05655882122590      -0.254224615123146       0.351775459777605     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.3416239377315       -11.8187842823547       -20.2899245687964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.22903297812167       -7.33386872486887        2.35963290021549     
**************************************************
     Configuration num.   1362
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.794544635074635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17926326310893      -0.196986565152410      -0.145268182610854     
  5.096774693783009E-002   8.09465046337411       0.313365620882870     
 -3.744588454950300E-002 -4.280775514176671E-002   7.96655600884541     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.74085508111055        4.62010451848262        5.91528442589165     
   6.66575706588647        4.15902852425347        5.52000956709841     
   2.55708162361955       0.517637733985590        5.75077839485531     
   2.74837454164578        4.49049163675052        2.22292124559269     
   6.68809663102603       0.140629015457515        5.32830142188450     
   6.50156965215901        4.54564661734850        1.63801186751244     
   2.75860817053592       0.575726213198277        1.43777101156488     
   6.97760629460128       0.621423863282210        1.41348519294512     
   4.63229318150629        6.38624488805389        7.85325024337628     
  0.580332881271816        6.52252863768852        7.76966869224770     
   4.68893539178020        2.32033123458201        7.81629082336775     
  0.778375800549381        2.74184100941773        7.69593865171004     
   4.66723779365746        6.51250737491829        3.92287607112864     
  0.534383931760293        6.74862154962192        3.86871306094552     
   4.68217497062825        2.31262021907477        4.00504463650222     
  0.374507809748476        2.58738855464052        3.73848194390367     
   4.77945301662267        6.53855872565288        5.99591256567458     
   4.62117079260768        4.26754082164655        7.57086466647496     
   2.72607649397711        6.75750110346997        7.90168763425527     
  0.589311990526264        6.41388193089011        5.87229983728715     
   1.22544713159921        4.47006905651918       0.156996911868032     
   6.83624191812305        6.02610065432114        7.79691112638895     
   5.24285171565701        2.26520282056176        5.87448479064638     
   4.89545337831350       0.561125943829901       9.527369164576549E-002
   2.77131843702618        2.04585340655474        7.40890511178564     
  0.479740885152282        3.28870737708556        5.91186538918412     
  0.110385757850076        1.07624457921242        6.79890905923744     
   6.61228654704811        2.63447551173719       0.320386148959214     
   4.70931083693300        5.86866026240183        1.67664285930787     
   4.83735066207168        4.31063701938984        3.98521388213798     
   2.63507816124613        6.32746134396528        3.81511741638143     
  0.792048068253857        7.26197897993946        1.72573724180906     
  0.278000014364335        4.48234881503809        3.28439657153076     
   6.43244947000458        6.64973786440684        3.75183033033657     
   4.26547438014730        2.56085643588503        1.92775924949836     
   4.31153289396411       0.458394191246804        4.10138691522194     
   2.67062615575574        2.86728496155814        4.16510859139149     
  0.870666725821660        2.20567398522041        1.59861745245916     
  0.673200544677537       0.761901340218783        4.05006336425769     
   6.60082000410139        2.06865485194089        3.42349899976732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -311.050831089815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.697561810968855      -0.520358092831796       0.102359373001424     
  3.380439388459775E-002   1.28701501816327        1.21590562930348     
 -0.743124540774027      -0.372086797168819       -1.51235699869129     
 -0.945110073921483      -0.753764745365156      -0.792061101670766     
 -0.242434809102731       0.271277084652545       0.384292647427426     
   1.00439859072070       -1.15241186381620       0.567597407484164     
 -0.675846152817883      -0.214956713912791        1.28695421875861     
  0.624884298730924      -0.115344155891374      -1.441677917511873E-002
   1.11332431392769      -0.376734430049802      -0.393786440850959     
  0.577772498032398      -0.169383207022859        1.68911488026818     
  0.933042112356107        2.47375015573614      -0.250660392552370     
  -1.66160644566070       -1.83739289960005      -0.476121159689977     
  -2.61040661992592      -0.295586315681161      -0.229532929829860     
  0.770496219081768      -0.655527312997949      -0.636497339162398     
  -1.48304681342542       0.990818084569266       -1.66962793454683     
   1.90878492347250       0.773502041914824      -2.235946482833606E-002
 -0.529226088877684      -5.396279164226568E-002 -0.166413250320655     
 -0.689387625167085      -0.359645532566147      -0.513658072990828     
 -0.972788082184337       0.886846114663539      -0.712633556538170     
  0.100179491703686      -2.742526750535388E-002 -0.634296086362742     
  0.799330023122433        2.26749360721103       0.523424982413020     
  6.693293583752125E-002  0.595780653700237      -0.226846841064700     
  0.116746044293217      -0.500355600981871        1.16555011504156     
  0.211320826427920       -1.85441610679247       0.178657778704500     
  0.836769259725705       0.151577187904989       0.324718663494084     
  0.142927155271575       0.916602733514961       -1.75403096352821     
  0.756734987224027       -1.50534421272021        2.03137850289351     
 -0.670468426323676      -7.303066307139586E-002 -0.416000781832951     
  -1.08422934980170        1.54624842870186        1.44301682204111     
  0.351884355124443      -6.966036401686299E-002  0.222228635617667     
 -0.604167311291123       0.194733191631255       0.478138888844750     
 -0.932913955251158      -0.198345398495999       0.435507449966167     
 -0.229660088373921       0.609585636436099       0.651055559227597     
   4.55618583672945       0.369894195365450      -0.512591292580295     
 -0.303597117016950      -0.266618764475664       -1.68791309611773     
 -0.148704505388245       0.359552570392793       -1.00382968203313     
  -1.07042518393009       2.548730214113074E-002  0.337341119381216     
  0.288762407726267      -0.768108901657294       0.689954739077136     
 -0.211440253849766       -1.44407821085902      -0.243562345688562     
   1.32631235329280      -0.161713244722316       0.157138165792914     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.4804374703305       -12.1602025041715       -22.3775009651479     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.36986487627361       -8.64387730469306        10.0377799865492     
**************************************************
     Configuration num.   1363
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.946762621569374E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87726633235879      -0.169414871734381       0.215175933007857     
  5.325843256736403E-002   8.15200123103459      -9.799138179787922E-002
 -3.874718758578308E-002 -4.429539156449549E-002   8.24340628566924     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.09102280716477        5.09452441236905        5.41142637129864     
   7.16570080246199        4.62994372929977        5.70301575984700     
   2.99879462877648       0.862260580767386        5.69273991562991     
   3.09776757458497        4.94279498020986        1.34826620952111     
   6.84406044012186       0.960839482749692        5.41397319363173     
   6.72062103332529        5.13827257988770        1.58956805637932     
   3.13693498138664       0.927655492517564        1.27187923336260     
   7.14754681571745        1.05272896499226        1.67997080097192     
   5.09106842152070        7.03100047676486        7.54032049408926     
   1.06512883584513        7.21222745800637        7.47640693568361     
   5.18558462949071        3.08018345571754        7.74107374974280     
   1.05495008580720        3.21107388361763        7.46554586458038     
   4.96199304191836        7.12807085703675        3.48079125566714     
   1.15389089305074        7.11097068364429        3.33302984576740     
   4.98104929919169        3.09208731212156        3.46658240171062     
   1.36085050750613        2.97841734987680        3.43272191800488     
   4.81441918522730        6.92284236046513        5.46688607837183     
   4.56012676364783        4.94663316823454        7.92786116232501     
   3.22251627682155        7.60300222263163        7.51371291620916     
  0.957038044365357        7.62758231040403        5.55280807810545     
   1.43165059955404        5.24218813595852        6.86471164804322     
   6.83932959422881        6.44380268435998        7.18687176028711     
   5.35189328772608        3.12042253127277        5.86603524242694     
   5.57947245367241       0.869800265618133        7.26186961200483     
   3.19267329959926        2.61306413259124        7.39980381738393     
   1.14634709582032        2.39453586880614        5.46579748747700     
  0.628067619457598       0.958424290994802        8.10199783288189     
   7.06223489867586        3.40766350702033        8.09560529203808     
   5.66224097553393        7.32303277226995        1.24468558592181     
   5.05632856404967        5.17264832852622        3.25162412953026     
   3.30481379250109        6.83090006872022        2.91183703608260     
   1.06336602798212        6.47578417035904       0.975869136920837     
   1.10884023778832        5.08987475398717        4.26495009244418     
   7.03168258997568        7.69376828587521        3.67049086355882     
   4.79084094484935        3.03103165422779        1.43790019712729     
   4.71084409873863        1.18752929586776        3.52605747729809     
   3.11154896571895        3.62731566495023        3.71417332245758     
   1.31706591857626        3.43816485968625        1.31001123250068     
   1.25212423189920        1.17014209622325        2.72241592064243     
   7.09452165378585        2.72363116824987        3.64288338783630     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.542398914258     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.22269834190480       0.500988644598831        1.22186278490843     
 -0.249803058220409        1.66282381408823       0.572292593828910     
  3.697965775526720E-002  0.827731127397149       0.311347565841325     
  -1.42599462869838       0.270219232140961       0.378965886705541     
   1.22995280818521       2.996522633906610E-002   1.15330769722673     
   1.69391126508828       0.349332774229320       -1.51336146181384     
 -6.370689423957569E-002  0.830827114204987      -0.122217681157485     
  -1.38527905228827       0.480782447126218       0.194322558301799     
   1.49188091922506       0.345180804285379       -1.09816487986572     
  -1.13917501025510       -1.11963580210600       -1.14081427697324     
  -1.89472977778305       -1.56554926989070      -0.609582102043702     
   1.67649688505332       -1.29888197365310       0.979076065101562     
   2.59757151009596        1.05773396727677      -0.218183285989345     
 -0.290941657127989       0.123579068971894       0.343561865388936     
  0.426543463442868      -0.188609673043723       0.769752537897520     
  -2.74254690224135       0.193347622621885      -0.276820265943496     
 -0.571476369260269       0.244602627641297       0.199442588391651     
   1.19332493655964        1.27966394780254      -0.777549629064431     
 -0.136998330587805       5.721853370471092E-002  0.930189283754443     
   1.79346247312902       0.542235662608313      -0.407107819426738     
 -0.487781308886131      -0.613478961008947        1.06986878480625     
 -0.393809002988334      -0.234689075898005       0.849602224932303     
  5.288810041583346E-002  0.420370602602581      -0.538943811800473     
  -1.48445080150574       4.349383121547855E-002   1.80046597028035     
 -0.260015138073898      -0.258783070292111       0.395313800701592     
 -0.430015034423776       0.758739662044296       0.200775670211916     
   1.87738036752687      -0.591373263359997      -0.958939951994941     
  -1.01408005990931       0.117420069040540      -0.508699487544299     
  -1.10800085091312      -0.393739551182840      -3.208381353434990E-002
   1.70753964709482       -1.24612926391265       0.176746331094208     
  -2.42387817596824        1.15260263235579      -9.735213239543183E-003
 -0.395585169437442       0.605089099860828        1.73876308244843     
 -0.349209340273037      -0.582478332138821       -2.80072404857554     
  -1.08725028702517       -2.21495369412980       -1.77199612273712     
  0.554940780380815      -0.656761629926111       -1.01309345930236     
 -0.789189234092163      -0.570253954974474       0.438295528858664     
   1.93960967123791       -1.55300850489248      -0.955162228564084     
  0.276454699870437       0.198754672314825       0.390109267424092     
   1.71287007409245      -3.739239413683616E-002   1.16495201008898     
  -1.33966383045005        1.06359819623567      -0.515363525560422     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.56957395851287       -41.0084634854424       -5.90675987797683     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.0163705169072        10.7565645415639       -27.8620742522814     
**************************************************
     Configuration num.   1364
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.946762621569374E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88875858150917      -0.149485974636510       0.233076362442402     
  5.312807588485168E-002   8.14090920033612      -8.545005045585424E-002
 -3.872554527713710E-002 -4.427065029693038E-002   8.23880191682963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.10589917357114        5.10630483252949        5.43539835852271     
   7.16499346731129        4.62769863872121        5.72612357424369     
   3.01271746218437       0.866697217595240        5.68514142648047     
   3.10038316318642        4.93394080529729        1.35849955844209     
   6.86394030360951       0.984272566051870        5.42558860998509     
   6.74006450666541        5.15010511818629        1.60172692463639     
   3.14542790013566       0.929012188154874        1.28021497721832     
   7.14484158261338        1.07248596985386        1.71346912003052     
   5.11114852405612        7.04024019982759        7.55180271460215     
   1.07968694176894        7.20251405329729        7.49435790955358     
   5.21947261015809        3.08360354337034        7.79071560663303     
   1.05528669220474        3.22100627113525        7.49371403053552     
   4.98003669405699        7.16717072029495        3.48831224083774     
   1.18545994155416        7.09355867256794        3.31552073831393     
   4.99161388752341        3.13276595227391        3.48438492022166     
   1.35400985141708        2.99902698546394        3.47334827317336     
   4.75945309083475        6.92051528615056        5.48580242928067     
   4.59216575211647        4.98979755633099        7.95022723343618     
   3.20848691922132        7.60875841123513        7.51523895853325     
  0.994449456776511        7.61285948534917        5.56834703471351     
   1.41723638973271        5.27871600563221        6.87860137339125     
   6.83244130706505        6.50850133639639        7.22974723985699     
   5.36055468629235        3.11921864350964        5.78878412544768     
   5.62681248920844       0.857280849648369        7.32415326234896     
   3.17361066924688        2.62520263719995        7.45382011565780     
   1.17458377663223        2.44085427929335        5.47313080712607     
  0.710254739205421       0.939881063772199        8.01813852659014     
   7.06799604745099        3.45408621756745        8.15333705513182     
   5.64346228162212        7.37235602945998        1.27195865440012     
   5.09768963053424        5.22467061843982        3.25406098161829     
   3.34733050920150        6.91013201767972        2.93921458987372     
   1.08304366017920        6.49210546810564        1.00393027687083     
   1.17265806798580        5.05284151154385        4.30059840363708     
   6.93316871065292        7.69401871901727        3.66289572809783     
   4.83336400762787        3.07885093503186        1.43693893198336     
   4.72366238739768        1.15976225122777        3.47373900349901     
   3.08845484824504        3.58893744338653        3.73396191694204     
   1.29387550751685        3.47254627209678        1.30189216438840     
   1.26874903944463        1.11595270731547        2.73585900023108     
   7.09273485282144        2.75364490687719        3.66681246357726     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.082327819640     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12987440988473       0.445342359253302        1.43462889201159     
  0.123102438865808        1.93401967485955       0.431536844419073     
 -0.154587140175145       0.800981666560763       0.450084402393131     
  -1.10133802934407       0.651688263926603       0.201222941287034     
   1.16741510388278      -0.373708699008114        1.27067403656021     
   1.54894774091908       0.711410459707788       -1.37425101285149     
 -0.194652174315657       0.641701162974822      -1.732928389795855E-002
 -0.443157686080817       0.132417138261531      -0.421735316284841     
  0.696251211574638       0.667455990529073      -0.708287051917137     
 -0.987370908264336      -0.913639613435286       -1.46104339645191     
  -2.15284524899206       -1.47063587306565       -1.49466734094803     
   1.90742595140869       -1.46661063588544        1.02960486024340     
   2.99015925843024        1.19748251448150      -0.119552118776301     
 -0.394800550073318       0.351626954998873       0.380865448611329     
  0.466884973910534      -0.840612114215906       0.729249641152494     
  -2.29913446083761       0.808798839887963       3.892483532108075E-002
 -0.189696141679385       0.372680423134411       0.286436333540845     
  0.859895741343207        1.78359358524430      -0.716222047999456     
  2.359247987819853E-002 -7.013646522001682E-002  0.943999391711601     
   1.50729291960224       0.611181364801309      -0.686048023434438     
 -0.442126790073596      -0.783004610572679        1.17843631144692     
  0.443636590691971      -0.711476307637776       0.495530246609072     
  3.248174923515653E-002  0.342525566231929       0.355174425039011     
  -1.39727039712667      -0.125324770390528        1.23798552136420     
 -0.234927569461904      -0.183436967590852       0.244440317886157     
 -0.786589515423919       0.743413346094162       0.748446700668152     
  0.896488696362500      -0.211156978372186       0.115523415641851     
 -0.375301572443378      -0.175031005161460      -0.934575021572235     
 -0.936449150000376      -0.530128989350818      -0.269133788283536     
   1.17243249798826       -1.54727840734717       0.347556758795115     
  -3.40777233199298       0.456846750407394      -0.441271421167217     
 -0.452842680548826       0.486653733491612        1.77856638702322     
  -1.22777056286915       0.195620328640059       -2.66786565681750     
 -0.141216628930166       -1.93853593180822       -1.19093954955551     
  0.524381545859119      -0.703077389148626      -0.417702952086350     
 -0.644556593972170      -1.598528989981533E-002  0.544002514587207     
  0.863428163666526       -1.58090077813253       -1.31283082875588     
  0.194795533944854       6.470614561298441E-002 -3.442802310292421E-002
   1.15982364539029      -0.603791500600931       0.591819698246918     
  0.256967333544841       0.842647696193001      -0.569083966096668     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.55294414262519       -32.3195404792835       -16.9612527293096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.76505974747956        12.7238328289041       -24.5178774033094     
**************************************************
     Configuration num.   1365
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.946762621569374E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90254271756607      -0.127640171080856       0.251060720713440     
  5.299470389520977E-002   8.13127806385095      -7.023431487327733E-002
 -3.871962925569714E-002 -4.426388716125642E-002   8.23754329210390     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.12436745317098        5.11923249423008        5.46519117826470     
   7.16681043007544        4.63033586226599        5.75440679831043     
   3.02773133752501       0.872514331527923        5.68042274281309     
   3.10115578450103        4.92570856283122        1.37046479137195     
   6.88795169907598        1.00901968585032        5.44276496958874     
   6.76378589568984        5.16489123079631        1.61479410433084     
   3.15542025013666       0.931556958125501        1.28862962934553     
   7.14509172386262        1.09555916201504        1.74690108980282     
   5.13410436553228        7.05644502136867        7.56748497463696     
   1.09432702588761        7.18771998232680        7.51567690510034     
   5.24190599580036        3.08399067156632        7.83675628954864     
   1.06719573057068        3.22614648283305        7.52934224934634     
   5.01328408257254        7.21410297452986        3.49902557659761     
   1.21673737759812        7.07902031226134        3.30281210322789     
   5.00442776358143        3.17257296145605        3.50571041704848     
   1.33801684236993        3.02170884331936        3.51523111364714     
   4.70212329636265        6.93182088004493        5.50796914186754     
   4.63484864448004        5.05699128352234        7.96965102125943     
   3.19788796304837        7.61397171101768        7.53473193591776     
   1.05235272516377        7.60875562250226        5.59383630047819     
   1.39135557932778        5.30862587319967        6.91610098807337     
   6.83556664306603        6.56623502822215        7.27875199321797     
   5.37176719788876        3.12697806407128        5.71763329509779     
   5.66013796405972       0.851677930433575        7.40942291831706     
   3.15146206925669        2.63272289136461        7.51717556737562     
   1.19032215799908        2.49683614195032        5.48998386357102     
  0.802931617619752       0.911746801376345        7.93386332820938     
   7.06520907570135        3.50107547765135        8.20112486481921     
   5.60857292396165        7.41603222090324        1.30404277516738     
   5.16045748961169        5.26125814275563        3.26479627741089     
   3.34459373070611        6.99337350524849        2.96077953689181     
   1.09151859830488        6.51820842048116        1.05990115983931     
   1.21834058302979        5.01227943117927        4.30127392825540     
   6.83416057703180        7.67598779434985        3.64869723941917     
   4.88573034938084        3.11457760758174        1.43193213317428     
   4.72617894686500        1.12289177339503        3.43649888860375     
   3.08863359999089        3.53603119319148        3.74383184134399     
   1.27626911311320        3.50737112305542        1.30396515191451     
   1.30048920326574        1.06267595441732        2.75508769987015     
   7.09605763621054        2.79783859646523        3.68551559469598     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.522766586866     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.792942472153628       7.924512176536257E-002   1.23067404651685     
  0.376730082120340        1.98548473709914       0.311303481761786     
 -0.399081468574865       0.836856065795821       0.476204408406409     
 -0.789526567878262       0.883690606347419       0.215648615295053     
   1.03518331569102      -0.620264230025935        1.26300644963630     
   1.45414830008669       0.918801788652329       -1.12482265447722     
 -9.443707126682284E-002  0.479273126649616       7.657941293557212E-002
  1.140535481026583E-002 -2.648527405633889E-002 -0.773711837984653     
 -0.125980841616417       0.801796878529046      -0.140119718712811     
 -0.771378169264048      -0.729020568904074       -1.47200618110322     
  -2.29155051212589       -1.19195547250596       -2.01675212049712     
   1.78834456431287       -1.47568662563883       0.784724207756536     
   1.33469949415753       0.664718221565175      -0.558429639694477     
 -0.279575948719801       0.326314364848410       0.389014716190260     
  0.535715279079122       -1.05955253485616       0.731522696329021     
  -2.00498455205242       0.508778202123250      -0.354770916518165     
  0.268137537974308       0.571558870206204      -6.395509332887088E-002
  0.592249745189479        1.45888700763586      -0.697606212899334     
  0.252400186855000      -0.244294652286973       0.877215379826370     
   1.12028030953763       0.523136509492384       -1.09453902220187     
 -0.195657121923386       -1.06141600343073       0.933285473062372     
   1.14165807927322       -1.02419895321744       0.148836289373181     
  1.139093992518683E-002  0.234675363567714        1.10876277730645     
  -1.12182377137988       0.167709877117728       0.525705161421749     
  0.188873272193817       2.743617372608018E-002  0.126913800525185     
  -1.09210079716514       0.469840055142519       0.949300186150593     
  5.935102963635636E-002  0.363902855472928       0.990183268173934     
 -7.587790104896652E-002 -0.510827112134992       -1.30296902319226     
 -0.755870820682040      -0.586314780889459      -0.249883278031701     
  0.649750597165646      -0.804954036702755       0.497574264333070     
  -2.87832204287112      -0.167575193812373      -0.368140738157036     
 -0.483134659215189       0.422177542685808        1.55802950407102     
  -1.67489595236085       0.488845621012644       -2.40130423448160     
   1.42631546527243       -1.21054431798500      -0.351793715836954     
  0.350273595910671      -0.699648671994326       0.126981539887078     
 -0.442154186315032      -0.139871971607748       0.706052298020563     
  0.852329838813331       -1.06669958449717       -1.10805216497012     
  0.110125976360941      -0.120185409202465       1.917710519947399E-002
  0.377684448172535       5.257321332482640E-002  0.608166029486927     
  0.760957950467464       0.485296323632694      -0.560606303002823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.06805186141676       -32.9273501037366       -31.2566537838847     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.99654528808835        9.49804774520824       -23.1035323331402     
**************************************************
     Configuration num.   1366
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.946762621569374E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93463185287203      -8.132188236634033E-002  0.287482174958128     
  5.273604320284647E-002   8.11543698484545      -3.678583609189176E-002
 -3.871960334690863E-002 -4.426385754280555E-002   8.23753778009219     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16813205884622        5.14385700473269        5.53333159241411     
   7.17973364803018        4.65403099174310        5.81726699507491     
   3.05789905202872       0.889004055760565        5.67433656033272     
   3.10305102658301        4.91474236396066        1.40003398465093     
   6.94365082435479        1.05983993227227        5.48562104359208     
   6.82358456142470        5.20338301540468        1.63628197632275     
   3.17397828809687       0.940075427803427        1.30440984177682     
   7.14933460929691        1.14559026475791        1.81014220025585     
   5.17859774535146        7.10683268263188        7.60291321786005     
   1.11180183498843        7.14956427175836        7.54605726985475     
   5.26142563662577        3.07420653676172        7.90354364527308     
   1.11930863259504        3.21872397479892        7.61700489017654     
   5.08179890293578        7.32240767209691        3.51998884135538     
   1.27281515295977        7.05222020174599        3.28617420502829     
   5.03481987594667        3.24196214578589        3.55486230245896     
   1.28476406562263        3.07473858248240        3.58837085233023     
   4.61121969694845        6.99150706066511        5.54753879657664     
   4.74432768526762        5.23238620785878        7.99123552840696     
   3.20154507960863        7.61555919306923        7.60870831579929     
   1.20781413321167        7.62577251674468        5.63304243676050     
   1.32993184826984        5.32698799878667        7.03295592358745     
   6.89537303147366        6.63563245995317        7.37240760583973     
   5.38649998845153        3.15171931718648        5.62283846491448     
   5.70562260804595       0.859204323859367        7.59714938105555     
   3.11848318530373        2.64409346406210        7.65316187656553     
   1.17401747146588        2.62522672843014        5.55143062060818     
  0.981769007393664       0.878274762750382        7.81701839687518     
   7.07531136142951        3.57108675382970        8.22698082611340     
   5.50844766647142        7.48982312867850        1.38466563174696     
   5.31021182029156        5.29724765318835        3.31691933707813     
   3.23163504827762        7.14255675802384        2.98654155996062     
   1.08532277996053        6.57890334691709        1.20978889287108     
   1.23260176259694        4.93379869756858        4.20615353457412     
   6.75664653021227        7.61650049371365        3.63881657879655     
   5.00675781421668        3.15300432767263        1.46356659496380     
   4.72143137715651        1.05076553203134        3.39991459652035     
   3.15356064055317        3.41121209635213        3.71937275419339     
   1.25331246649644        3.56965730361004        1.35113961131373     
   1.36802410429296       0.993861374560050        2.80998263523218     
   7.13318334148016        2.91660567338028        3.70013515809951     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.360266990734     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.271640535833023      -0.232090275509541       0.490035546451180     
  0.686582479083963        1.90206438037961       0.250069874654859     
 -0.924274100833078       0.769793806949051       0.465085714910575     
 -0.359787823206306        1.27207944242386       0.276774990096598     
  0.965956487694268      -0.814703238910592        1.31318742396158     
   1.30707719894590        1.16398222714252      -0.725827054447790     
 -2.713792735300911E-002  7.503471351619881E-002  0.301617226846274     
  0.264298147457574      -0.325114131507725       -1.06113990892738     
 -0.912273712926505       0.664312535087719       0.759560477887943     
 -0.464777685460527       4.529069743637013E-002 -0.719742642713003     
  -1.86291986809669      -0.696164309849949       -2.15324191692499     
  0.953601830425124       -1.34473448788578       0.163040606069515     
  -4.17562759248709       -1.67742766243465       -1.71630692687266     
 -0.632396676703864       0.216823624352821       0.544771752046559     
   1.02478273190361       -1.20243065390965       0.374854233367922     
 -0.495055298804868      -9.778784135044359E-002  -1.34062288867864     
  0.928937420117098       0.620612985341054      -0.453671299897104     
 -0.213805296848293      -0.237395921684662      -0.513115987126951     
  0.753065642220520      -0.520197200491821       0.562452145376169     
  0.307270000903253      -6.238259382113499E-002  -1.64600854898578     
  0.625367759935376       -1.67287607795762      -3.243984359964739E-002
   1.44375318677980      -0.934940432230429      -0.312066737204546     
 -0.132283722997595      -3.966561545811714E-002   1.91273300499254     
 -0.464478879278670        1.14452238920837      -0.764366590148798     
   1.02896319480448       0.637914108051058      -0.138812690490587     
  -1.36358937943308      -7.860889351780620E-002   1.48246045679887     
  -1.00808772736802        1.15738866946912        1.73889441697515     
  0.110032269255347       -1.01692473608777       -1.65563388964369     
 -0.149433755180551      -0.574969870697416      -3.339075847009175E-002
 -0.289321884635574       0.134288127264825       0.670237220894524     
  0.541972952831245       -1.24691715405890       0.236054332602183     
 -0.562266626271363       0.224877851081945       0.436362613334340     
  -1.13459460104867       0.931252731793785       -1.11366596157664     
   4.99403784664840       0.450121974671855       0.953296656355064     
 -2.237453354836401E-002 -0.503273786813378       0.729951937934510     
  0.252867297004985       0.965013279380269        1.04260499469901     
 -0.347973272495352      -5.539235595727807E-002 -0.372853183731477     
 -3.403214268161901E-002 -0.291858696266256      -0.327874962326039     
  -1.08301478321975        1.54941062908448       0.723602630614341     
  0.715652543794903      -0.313541941986928      -0.349197608492947     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4353770370331       -25.7445240630706       -47.1955654541920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.64504884580763        1.66329848788007       -26.3275164443105     
**************************************************
     Configuration num.   1367
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.946762621569374E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.31693269569379       0.140885175579436      -0.278302055015459     
  5.253075609026433E-002   8.05889991833410      -7.127426234789322E-002
 -3.704039346186571E-002 -4.234420184660972E-002   7.88028838518099     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.27206136044186        5.33988894599868        4.96897091533654     
   7.41185964748472        5.42740640741608        4.71049129311603     
   3.41992199429767        1.35719232944632        5.16267928564372     
   3.42208844466596        5.28689426014040        1.15782473609537     
   7.74499298764561        1.54520930402199        4.93294654098618     
   7.72662411909152        5.39639999367825        1.00020138675688     
   3.85638347963640        1.46079989335769        1.21511351620570     
   7.62248391114702        1.20288559320710       0.841341815044424     
   5.42424807386416        7.38622231889837        6.95106232753694     
   1.66857219493332        7.22414080130686        7.12083957213498     
   5.45828465244590        3.34277500410935        6.99195195336054     
   1.37546850501156        3.23657102477440        7.35717180809382     
   5.54056890032283        7.42692061869314        3.10252117681971     
   1.35500976427406        7.54158586326967        3.24571835086965     
   5.57400022655599        3.44176097447106        3.02415392604850     
   1.53019496626542        3.26032557152385        3.27318823251080     
   5.39039772065047        6.82043388435402        5.03043032106934     
   4.97933228066731        5.31569039259643        7.39759309813717     
   3.54652490610056        7.65748590868427        7.22113927604595     
   1.70156012337262        7.72220591949394        5.04917022132155     
   2.05902097079168        5.34794680827265        7.03787434028422     
   7.25212754422859        7.22412281358154        6.97942602914762     
   5.65530657786458        3.42443415458475        5.05335342105028     
   5.52754137826741        1.19422411186830        6.90340734190985     
   3.39007113075615        3.00917047651571        7.31657624486007     
   1.41318252514090        2.83866556397059        5.18275464964551     
   1.13832388589995        1.13966575847015        7.33226598521157     
   7.65265531207864        3.32159224504150        7.02725361938098     
   5.72011250714386        7.79273926157599        1.15559425711149     
   6.09198815967674        5.42449292968590        2.65432689100756     
   3.67571105187866        7.03957953274671        2.85925886833926     
  0.616454323598757        7.08623261605245        1.36513597426934     
  0.995787759352010        5.45399921994864        3.51696119827622     
   7.40225674888023        7.49850628514748        3.34303066723168     
   5.50460117414610        2.89600825181906       0.937186350385846     
   5.20119972392136        1.34968874124895        3.45138977264513     
   3.60689783891062        4.05131594791826        3.24730209415531     
   1.66686257005703        3.54348145533083        1.31983818514161     
   1.86145374279060        1.47544030241680        3.04875993628842     
   7.38497505140119        3.07427624892407        2.97968137633615     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.007244867105     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.00380227981340        1.74308297226779        1.39161450084646     
 -0.290578040076511       0.583322685144050       0.481121791503443     
  0.432028132738211      -0.314057897661137       0.947365802803351     
  0.900058378902967       0.700240849047493      -0.268083163884691     
 -0.875683607049768      -0.210247069110322       0.794397149508905     
 -0.959929879646113      -1.110553446257325E-002 -0.194724663853589     
  -1.44501591887699       -1.80086317687642      -0.511019408833580     
 -0.546303482747455      -0.101785619936619      -0.612230924869179     
  4.469748224295363E-002  -1.47082197558456        1.10662774442984     
  -1.68368954674896        1.84648575519389       0.231131492028281     
  0.325761805086583      -1.624607662445324E-002 -0.206181155033258     
  0.451204872577293      -0.969573659444441       -1.92340425258096     
 -0.241775810029183      -0.293468462816827      -0.640645738204595     
 -0.292035455832110       -1.32416711959673       -1.91556383627524     
 -0.406466284860250      -3.391808737299148E-002  0.284332142688658     
 -0.885497125113305        1.35797407935589      -0.702596396445172     
 -0.757408084542821      -8.097112059302579E-002  6.847644038156997E-003
   1.30622351003376       5.562637765897928E-002 -0.618307662886379     
  0.227732236086532       0.566368319832628       2.174450980509326E-002
  0.121905176813527      -0.238802482132318        1.32303147664476     
  -1.63526654289160      -0.244076954166561      -0.334779685105621     
   1.28687964815097      -0.816010105163458      -0.858394553620803     
 -4.177843302663226E-002  0.822028982757478       0.991606542490888     
  0.471114950924519       0.905378039224413       -1.20504581730307     
 -0.484988186540081      -0.387577330428928       -1.19503414215736     
  2.258883514395749E-002   1.03749021447866      -0.369006140384201     
 -0.523392583718663      -0.706383205808193       0.362040246201877     
  0.434618950719784       0.740140771269058       0.101389165716921     
  1.002012160394620E-002  0.218268713922838      -0.369155211458658     
 -0.461821787295146      -0.690689039654078       0.409533097401228     
 -0.884992705419285       6.910044489351971E-002  0.207169885879151     
   2.15650741516851        1.05328819594878      -0.158076230158204     
  0.555576986005290       -1.81193329899207       0.339489879114313     
   1.00144536949366        1.58787387012172       0.945156904986661     
   1.00564696730089        1.24126870962949        1.43168482030828     
 -0.657738167503429      -0.152785980708014       2.777154691012236E-002
  0.751773254726788       -1.91853423797890      -0.909032633788770     
 -0.918886769012653       0.617473049260959        1.92705721327254     
  0.132793269304848       -1.27882560473057      -0.463955220320735     
   1.33605045279515      -0.278358357358990       9.265812853526120E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.6629518321227       -26.2371210790661       -5.82346289274733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62093034234978        10.4357307310926        19.5043160457711     
**************************************************
     Configuration num.   1368
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.006102289120128E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.31543641095166       0.130205089588841      -0.297361037441494     
  5.266507685427624E-002   8.07419314656832      -7.883283772525566E-002
 -3.705728080553629E-002 -4.236350728661445E-002   7.88388114232951     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.26663707821323        5.34044104134283        4.96446836530473     
   7.41303838052161        5.43721435943468        4.71937301589239     
   3.40786317592519        1.33313085253315        5.16309181291687     
   3.44739850225117        5.29539054978166        1.14741239793488     
   7.72865664435511        1.54397275436389        4.89920577072020     
   7.72937906826066        5.40458409908543       0.978016206423878     
   3.88125699356669        1.47613525000115        1.21047748527027     
   7.61819720856996        1.18748056631274       0.800404581756315     
   5.42385868588043        7.38926138548241        6.96406675668181     
   1.66542636016878        7.25387753743844        7.07829238251927     
   5.45824571798815        3.32254609426135        6.96013407702221     
   1.39595128209701        3.27613222675330        7.36858246011954     
   5.54089070751524        7.43868970517645        3.05603791838318     
   1.35673635914462        7.59541628118331        3.21545477623188     
   5.54768131772471        3.42514252141886        3.02897544556977     
   1.57206978529663        3.26090279904449        3.22631511334053     
   5.40535772933976        6.86092237271010        5.02985474314585     
   5.07753291592995        5.33286431992328        7.39825217544961     
   3.51544618807191        7.65592467847745        7.21475255492380     
   1.68779690247871        7.81559807380631        5.07867010424833     
   2.05195598213869        5.30662421451536        7.04082411497518     
   7.21794004134948        7.26360955818029        6.98477879502837     
   5.67850573528784        3.47199022851484        5.03567482451794     
   5.56511634478254        1.16271580683189        6.86756138684992     
   3.44168212152871        2.96969789811214        7.34915119055190     
   1.40787487738018        2.84743891935253        5.10200041937413     
   1.11854013855342        1.16440991517595        7.29834821548391     
   7.60406883321707        3.35559573168591        7.02309265331409     
   5.74043539304159        7.87687095217581        1.08305944416148     
   6.10006504114104        5.46273935157539        2.65399792658780     
   3.64972524571180        7.05530833141536        2.81224996593491     
  0.585665497168398        7.10713692661850        1.41419362433033     
   1.03098429648274        5.45771840714394        3.57940893865418     
   7.38136154432952        7.53076422562820        3.31222758612161     
   5.55076978638026        2.91159447078075       0.955967807967042     
   5.18378882541474        1.33581784552293        3.39114638164442     
   3.63128594658679        4.03407633403164        3.29948897674396     
   1.66885795848017        3.54579572340602        1.33148762417170     
   1.82760201344729        1.48545076000808        3.02394636848185     
   7.37321046587848        3.02675184575262        3.04541660741103     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.926951371934     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.823201181925813        1.82212182081917        1.42646401249504     
 -0.318504367818685       0.431308044829715       0.305997089593578     
  0.365478627867638      -2.967834543249180E-002  0.867247861382671     
  0.967637799794650       0.573788382087990      -0.404045557022415     
 -0.669112855385361      -8.978222464275094E-002  0.874008329951594     
  -1.19911405866894      -0.332169475604838      -0.190471768372781     
  -1.61687885276415       -1.89865074592657      -0.474548798899737     
 -0.417016092568125       0.358391579128094      -0.524184642935510     
 -0.329454999508333       -1.34258005614429       0.707299127520228     
  -1.76896247944667        1.34244392993674       0.396932087273391     
  0.713885740132728      -2.295784079516359E-002  0.603023417815053     
 -0.128783548822877       -1.15078876460925       -2.47649209777886     
 -0.254111176336817      -0.338447801058918      -0.378821406711369     
 -0.202269883613023       -1.58119550541120      -0.838524628978516     
  0.354485994624211      -3.793453193366197E-002  0.399127055777843     
  -1.23516650416475        1.63585637619498      -1.601701115109017E-003
 -0.945809462812959      -2.290574795572263E-002  8.975601400625199E-002
  0.675076804051237       0.394504398187186      -0.280558201328303     
  0.802333442125299       0.507145858654403       8.390710948078875E-002
 -9.290596791595472E-002 -0.622717653363743      -4.473779429555336E-002
  -1.54323720671514       0.248179058040278      -0.215006319417685     
   2.16759356994188       -1.12229535713759      -0.852057903739907     
 -0.282595731411673       0.620200355917063        1.00523439344041     
  0.142623218431184       0.977198782259981       -1.22655670341523     
  0.478290920079779      -4.754758852299429E-002  -1.65985465138784     
  0.294211502102458       0.973736437067388       0.112293982412163     
 -0.412436595381599      -0.432179233940019       0.531952076298350     
 -0.198830501207918       0.670120655361798      -3.556985947953744E-002
 -0.351119059251008      -0.297918484277007      -7.185992072145175E-003
 -0.560853602162135      -0.624846680205828       0.304360509170174     
 -0.638189327653939       2.060788893595159E-002  0.244360374214264     
   2.25180412118224        1.05108514827260      -0.388856783419013     
  0.520842465539183       -1.20884566497089       0.143221582363293     
   1.21868847254072        1.50579533103871        1.00961480335725     
  0.840687552069103        1.23206079653756       0.834153723464812     
 -0.783434742702723      -0.294327824782896       0.365806982867355     
  0.634004187375628       -1.82447174170586       -1.50665899573146     
 -0.576258349180484       0.881536386593603        2.18064666140040     
  0.347866949894919       -2.05866930188321      -0.722619250191938     
  0.910864976335457       0.125236731662793      -0.267209685943566     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.9256728246965       -24.3481984618695       -5.02888754425366     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.86079106633306        11.9059969225213        20.0083412337821     
**************************************************
     Configuration num.   1369
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.006102289120128E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.31263396223464       0.120206459722124      -0.314388361732982     
  5.281191045520663E-002   8.09136842198791      -8.646056801502508E-002
 -3.707023517696306E-002 -4.237831659311230E-002   7.88663716553212     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.26308962843267        5.34559437054060        4.96147064278096     
   7.41226244270256        5.44963935302737        4.72944608388042     
   3.39569079301081        1.30898591321852        5.16567640077252     
   3.47363497985087        5.30694998703233        1.13628585633853     
   7.71149206630134        1.54453553570447        4.86840483938319     
   7.72977358337532        5.41433685664072       0.958483850825888     
   3.90435311712654        1.48915763704305        1.20527845353971     
   7.61211360144324        1.17272276239452       0.758724552319746     
   5.42174236062339        7.38806420668711        6.97990932671028     
   1.65538544757169        7.28988149936759        7.03707993066226     
   5.46332147861309        3.30429415416276        6.92947614312375     
   1.41995170359208        3.31170530713849        7.36964589266975     
   5.53981075676773        7.44698073867223        3.00668116777850     
   1.35898976056705        7.64438603125221        3.18232741183148     
   5.52140434330327        3.41072529763538        3.03792105529990     
   1.60932641186829        3.26753161055560        3.17941455293778     
   5.40913385222835        6.89856988315422        5.02955472839464     
   5.19223040439393        5.36044702661796        7.39096714936945     
   3.49622442175725        7.65967294339121        7.21443052360428     
   1.67822870805136        7.90450089914266        5.09415568974657     
   2.02445364427650        5.27502601213298        7.04108029887600     
   7.20818135835081        7.29244412218939        6.98470383468322     
   5.70002854408425        3.52997910957141        5.02292668565152     
   5.60109018810202        1.14536496670859        6.81254590835064     
   3.48677300873755        2.93132786619136        7.36146509283096     
   1.40428244915728        2.87145973812420        5.03155732652867     
   1.08744587793330        1.17943074900741        7.26701442481531     
   7.56685745591408        3.40563314508630        7.02082766091634     
   5.75431943689678        7.95730040245428        1.01637267737106     
   6.09241020351628        5.49589586392855        2.66415546532397     
   3.61558142535991        7.06860617174653        2.77345070436783     
  0.590762171706522        7.14906102051575        1.45878806650616     
   1.07347760384143        5.44825639147727        3.64555203960925     
   7.37371296779228        7.58609507724964        3.29308374013916     
   5.60975216068005        2.94661635716146       0.989203730591682     
   5.15438311285624        1.32198923815851        3.33706216529212     
   3.66288304820810        3.99159463143394        3.33053258417696     
   1.66237326810154        3.56225168050281        1.35853367197839     
   1.80325968791009        1.46377816397060        2.98905790706004     
   7.37327148846203        2.98380160586474        3.11159121616292     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.987468523417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.760402378098883        1.67475546468558        1.19362336244370     
 -0.443169763441804       0.336032805225271       0.266953896042114     
  0.520578667747315       0.260230489488024       0.700315685024485     
   1.08147412852919       0.538499570405757      -0.478809505348673     
 -0.556943436292813      -0.169001910723899        1.01050724119999     
  -1.40409938043331      -0.429719191841602      -0.225232576982095     
  -1.59302590632128       -1.88288484957560      -0.368767088224029     
 -0.203157866143024       0.832669615693733      -0.404490390142323     
 -0.266388922738411      -0.987849327709561       7.400563658437230E-002
  -1.86693002276384       0.911158956689763       0.590962779838380     
   1.08200842216356       0.163179030328608        1.20714165582801     
 -0.442020411884153       -1.43102026691403       -2.51062578186369     
 -0.211308288730348      -0.207583927216833       6.231152768580780E-002
 -0.147282129368744       -1.71728529474969       0.104208802900981     
   1.26182767536955      -0.187476261169658       0.517280976005173     
  -1.43614476295957        1.20409205965480        1.09109161948345     
  -1.08726521686426      -0.115225789596072       9.828003048196682E-002
 -3.223340951750774E-003  0.466191105624489       0.116875956857142     
   1.19663528015050       0.364979600887545       0.147976036871501     
 -0.258912844356504       -1.04628646540403       -1.12393129895743     
  -1.26683145198438       0.466488149074055      -7.324396492834319E-002
   2.63760755165820       -1.36907935029736      -0.776116531280106     
 -0.478912477027270       0.450752928262538       0.747382294939256     
 -0.126502630463187        1.06202160695188       -1.09740821661593     
  0.564981874170227       0.360056766561167       -1.88221041255884     
  0.575639414422506       0.812663103660568       0.613912769368950     
 -0.271340625085726       0.153748667863878       0.711342626506868     
 -0.206186867518038       0.613790050033647      -0.102938546287928     
 -0.669486561762242      -0.792550136745981       0.406771691401115     
 -0.454268937163880      -0.477314389875204       3.866490906358698E-002
 -0.371117793172478      -0.127823239517543       0.208470363694497     
   2.09790039122105       0.710369107571962      -0.603357342495665     
  0.442204478072098      -0.607422618188120      -0.137654219569393     
   1.24584469606003        1.24751038935889       0.937652714556044     
  0.392330641129708       0.979707858234098       0.470018427965985     
 -0.823503522028370      -0.410548132850293       0.651603578502190     
  0.172399149642343       -1.42237217642331       -1.71419030103859     
 -0.346760789810388        1.09158489691665        1.11256445083076     
  0.396996780563913       -1.91010889796519      -0.830006325240437     
  0.487695571026510       0.596913947288605      -0.748129251195813     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.6670317981294       -25.6836323940522      -0.449377629710849     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.197528780663157        9.77375430606098        19.4614441206602     
**************************************************
     Configuration num.   1370
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.006102289120128E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.30937578651487       0.109622238982034      -0.329017747073343     
  5.295632742056635E-002   8.10851148518025      -9.361504665367174E-002
 -3.708290747185894E-002 -4.239280343212561E-002   7.88933317734811     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.26108855456629        5.35171893520193        4.96256446938575     
   7.40921766171177        5.46267034568396        4.74332987645002     
   3.38291561465613        1.28597374640308        5.16994978944178     
   3.50124847849779        5.31903517356854        1.12786170830779     
   7.69461037665707        1.54193291591334        4.84179022750797     
   7.72804734823741        5.42454179880051       0.942936783226517     
   3.92289141018612        1.49918366234447        1.19975005578969     
   7.60607214501527        1.15715114681473       0.717092594713256     
   5.41684011038478        7.38003140403207        6.99682796672834     
   1.63884256806655        7.33006360296234        7.00146608432162     
   5.47367208670306        3.28693779857678        6.90295994964874     
   1.44400027289033        3.34002801120546        7.36092286932197     
   5.53841143427096        7.45526300479539        2.95870075564902     
   1.36156112824839        7.68646885702068        3.15265513582670     
   5.50342541311687        3.39729592170660        3.05137583887473     
   1.64227724682868        3.28007333779366        3.13821723666683     
   5.40181885367265        6.93764744745404        5.03165955519246     
   5.30279521131586        5.39700567963165        7.38564078305255     
   3.49652478071410        7.66936301115630        7.21963778356826     
   1.67352194865515        7.98073503203837        5.09273310255526     
   1.97998331411133        5.25456737243889        7.03862249761801     
   7.23305429519957        7.29619751536010        6.97688473860644     
   5.71417319474251        3.59041239268054        5.01558467310929     
   5.63533334459750        1.14288547411339        6.74400176154166     
   3.52946328061335        2.90212998870179        7.34881328721495     
   1.40761002205365        2.90860278613257        4.98010289033676     
   1.05096236205819        1.19201272324202        7.24438553009328     
   7.53955870638434        3.47177696672567        7.02399093989247     
   5.76282502955577        8.02921285465179       0.955353155642228     
   6.07570477311332        5.52262437480288        2.68155926946245     
   3.57237823703628        7.07897593581189        2.74005310020417     
  0.625748453580458        7.19972627259768        1.48700613768440     
   1.11990654493214        5.43131475497844        3.71256471847865     
   7.38061307168672        7.65830386542185        3.28593254240612     
   5.67523792979543        3.00371556279421        1.03956540720022     
   5.11903755316719        1.30496310604657        3.29077479337221     
   3.69024008936875        3.93382628090414        3.34037356711640     
   1.65131526390137        3.58906187845420        1.38510634359243     
   1.78862910582282        1.41099406389908        2.94300689160855     
   7.37903466011205        2.94677962409019        3.16898554886454     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.027760550234     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.691835260123810        1.38759712565352       0.789805954949632     
 -0.475749465280273       0.341074009942289       0.284860892916454     
  0.732646379087878       0.487424627519461       0.438119061262578     
   1.05942729228538       0.602016200236014      -0.416453338907897     
 -0.397352715336837      -0.451641919668914        1.21196200963872     
  -1.44819714335794      -0.365160325334758      -0.302202046396371     
  -1.52488457029874       -1.78351626431049      -0.189156669610417     
  0.178035431981668        1.16482135151173      -0.222919283736278     
  0.446205703378626      -0.450956884908153      -0.752325767333239     
  -1.80478889374417       0.586412162903106       0.815909191893501     
   1.39512659716053       0.383610847653370        1.60501966391899     
 -0.673369513598973       -1.74207493177534       -2.19274906385825     
 -0.102728936317534      -4.140898146309030E-002  0.562398524744035     
 -7.260525551376848E-002  -1.90075639106185       0.846817591929979     
   2.09486993569141      -0.357297829477800       0.565767323942368     
  -1.53282449225442       0.230955385632576        2.53064732191144     
  -1.17649111598286      -0.270790058461643       0.175925554152897     
 -0.574534559629277       0.377342634190325       0.424171107043653     
   1.15829995812850       0.170562124387910       0.187874497809150     
 -0.357106442436529       -1.38294774457295       -1.58221121896599     
 -0.796920264392462       0.882204430700892      -8.863455485925398E-003
   2.28748711621740       -1.41988113453575      -0.670768026481286     
 -0.650743664854248       0.331489848055744       0.554336138071919     
 -0.267415520946443       0.944632680269450      -0.792551218438676     
  0.337666461259146       0.746438467301877       -1.87220404776687     
  0.838567308543519       0.533905247690967       0.968677706619491     
 -7.366410936416516E-002  0.495940928436984       0.819020270148959     
 -1.925579061122086E-002  0.495758176172558      -0.151529207807607     
 -0.888263507773021       -1.17425037787341       0.739826722476664     
 -0.288110020894911      -0.253903571515954      -0.220648478231342     
  6.890740570754578E-002 -0.341812949264352       0.111739514706570     
   1.64460083487570       0.175470053980980      -0.997024510998054     
  0.294014292440734      -0.230519592476986      -0.432793178857484     
  0.941747585495845       0.809110018384363       0.707728679649567     
 -0.209070174714983       0.609282757217005      -1.070386874828965E-002
 -0.773163694661485      -0.467099714500435       0.842888139672120     
 -0.473560216626202      -0.853545649735517       -1.62715467557430     
 -0.213415096319637        1.26607031443937      -0.676963870172289     
  0.446393266355469      -0.609501642982195      -0.822717621388068     
  0.156121505582886        1.08899700421747       -1.26158969558661     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.2975289788447       -27.7675329236003        6.06021003553704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.147020393281259        5.18754140962646        19.3547402036666     
**************************************************
     Configuration num.   1371
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.006102289120128E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74961732213489       0.409499575119478       0.212355038468824     
  5.515554738876286E-002   8.38386865598023      -0.182715794681256     
 -3.839117105636706E-002 -4.388839708300728E-002   8.16766430092435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.84885949402975        6.65006252092769        5.79074037956155     
   7.57834570166451        6.76557800937824        5.88741176835559     
   3.82417296995649        2.25724655623330        5.53678186564377     
   4.04886074943665        6.70084424128722        1.96875363613497     
  0.165366983622248        2.43538430281859        5.38652762698315     
  0.275079890872237        6.68168831765606        1.46162785634170     
   3.72350530135364        2.65449341722015        1.44308268997957     
   7.57386155421091        2.83637487465334        1.56221503526393     
   5.62873214253832       0.543458111721097        7.98119488029038     
   1.81159833124956        8.43044829129649        7.64137661669780     
   5.93074013820585        4.89400440456807        7.89954285071604     
   1.93840173694625        4.46868679272934        7.55521105483670     
   5.91063617689542       0.726960011941734        3.76688842251595     
   1.85236845087434       0.531565526028697        3.69710097697168     
   5.83183963075664        4.71048514233321        3.86868192751088     
   2.05013942748534        4.79378458844104        3.56280903778878     
   6.04215564357367        8.54308286253488        5.95628625517992     
   5.48654231688258        7.03753746936223       6.241860622318286E-003
   3.96369531818263       0.841456551760375        7.63601910969076     
   1.84895723013016        1.05271944071986        5.59648390407902     
   1.90255571613979        6.50958857055315        7.30583579839768     
   7.47297145644154        8.65029734730382        7.96467762937165     
   6.05519403643834        5.06800405464719        5.76173788643227     
   6.35226592121851        3.07351311033525        7.56574191794156     
   3.83781248412749        4.35703743655125        7.61226459273465     
   1.55930488507423        4.42233300786618        5.56561648624642     
   1.55328054514965        2.79866381612306        7.92421584099418     
   7.77737467154484        5.30370034663555       0.337110048679629     
   5.60352778275429        1.39276757185727        1.66975284913479     
   6.38013726892010        7.14765082374195        3.36913953771003     
   3.96292613341079        8.41083328713092        3.82120549019158     
   2.33100929752940        8.43315199834040        1.68140499274073     
   1.53944703602592        6.87503168898334        3.88036939567718     
   7.73193484583146        1.59926919602205        3.58914703767963     
   5.56537901986074        4.33846921869416        1.93548555688518     
   5.56843387559260        2.48119610600524        4.04060844036098     
   3.89442938476872        5.01078865235724        4.01367622104643     
   2.38981550445786        5.06600217844490        1.67212117968731     
   2.44804461927665        2.44092663837889        3.55020015887037     
  6.268497799250884E-002   3.94941210744809        3.46252448197030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.709492006630     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.186637665597007       0.230160900965277       0.419925728851268     
   1.18425174781692        1.28978186117180      -0.260752056738110     
  0.467393010817300       0.989794386800739        1.22869332490984     
  0.624909386993048       0.521071887253497      -0.330311292975995     
  -2.09086274906508        1.81903726922085       0.998648721333340     
 -0.239132113211325       1.852683190306389E-002  0.484975531822775     
  0.270832676176369       0.493824402451654      -0.221517875760281     
 -0.696635481965739        1.12288486285057      -0.176780899187300     
   2.64479028192084      -0.120614222947367       0.254479276688603     
  0.534168204970342        2.05424526524977      -9.892922058486986E-002
  -1.47635324719164      -0.646896249275126       0.184463755763387     
 -0.539223347276098        3.03838331881131       0.688578454338936     
  3.257077117067825E-002  -1.69652291707452      -0.292712713435456     
   1.56257058933223      -0.848803695019817      -0.353621996053496     
  0.923763275331069      -0.836490729797494       -1.57429938250921     
  -1.99892739864873       -1.48460202455746        1.04429172883718     
 -0.835309288498191       9.672113969912009E-002  -1.66128409309302     
 -0.481215965151896       -1.92376264586839       0.137890423784056     
  -4.23005583365779       0.804193301866424      -0.587302390095443     
  0.204206332349490       -2.33762440602581       0.484374180525735     
  0.945319905971925      -0.336707513894804      -0.565037415532326     
   3.22176141948441       8.527026195313422E-002   1.19132994758591     
 -0.661582983391547       0.698047898398416      -0.551843863270633     
 -0.130142665642234      -0.751633887357111       0.190896864905259     
  0.894071040546343      -5.174080533796647E-002 -0.496751411865911     
  0.562612635283121       0.123718500312305       -1.17920433663313     
  0.540369345578682       -3.21623819272583       0.677443844041579     
  5.648386077778167E-002 -5.617083625421219E-002 -0.791618589582305     
  6.729488997719636E-003  -1.26411452959956      -0.466012056257565     
 -0.501675612636945       0.411544112973297      -0.228824098396568     
  0.149337950369642      -4.967152108039474E-002  0.647113247106495     
 -0.982536122134462       0.206647168896170      -0.805681583898415     
  0.157117171059631       0.508164201439823       0.153247907245717     
   1.10013302083397       -2.47779613590798       9.950171729780342E-002
 -0.257671557605945       0.705562229975237       0.343227605234473     
 -0.992198181545413        1.15668811632866        1.28907268706797     
  0.687739770696675       0.828154088344043       0.438683345650226     
 -0.446346191391290      -2.493239249353636E-002   1.33171861382476     
  2.984784476414578E-002 -0.201211542801487      -0.823001868346377     
 -0.416591223315366        1.11025534485092      -0.817131595725063     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.4978748023530       -24.7145160081127       -34.9458209598593     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -31.0820026224394        8.24749005903145       -4.15997985776493     
**************************************************
     Configuration num.   1372
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.006102289120128E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74096765884179       0.415084401943454       0.221196686365450     
  5.521419281396714E-002   8.39668872408318      -0.177487869521124     
 -3.833126657651084E-002 -4.381991488965953E-002   8.15491971230888     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.85506842944078        6.66243656707780        5.79610646564233     
   7.56247361058445        6.79787956756246        5.87937401047912     
   3.80545258367130        2.26036817958424        5.54984004191183     
   4.03608076827942        6.73988664020328        1.97383644282842     
  0.148251140544082        2.44731569513484        5.37088929706824     
  0.272179611801109        6.69615928811862        1.45877233269005     
   3.74283552899106        2.67365562883830        1.44144868066907     
   7.57320724952081        2.84747381147161        1.56650126741154     
   5.62033909431320       0.558945892610425        7.99863606312150     
   1.81331700349584        8.40687503897376        7.64997460727036     
   5.91971761918755        4.90431407894745        7.85486094165617     
   1.93251126367978        4.46238908405642        7.56062086808849     
   5.87934975964622       0.759237948708956        3.79332527617172     
   1.84495433027395       0.569874441546047        3.67476726513562     
   5.81099884172807        4.72560590922541        3.88783520887125     
   2.02953444888082        4.80669222446270        3.55152114219448     
   6.01616312718881        8.54814009389190        5.86960465815328     
   5.38862212495817        6.94967354488376        8.14269544611623     
   3.97920801151559       0.794551994002999        7.60386507454049     
   1.84545291828202        1.09605312566421        5.61263381913068     
   1.90580331272994        6.44902214731643        7.26614050571922     
   7.47700857003687        8.72149795823102        7.90645624613870     
   6.09539205429019        5.05764860137856        5.69359796010747     
   6.44383801711540        3.10118741163009        7.54049974190137     
   3.85120624950149        4.36139430739110        7.58743802879295     
   1.60383988978545        4.44384626862968        5.53045202371554     
   1.54122939032393        2.80353696434941        7.91470310470437     
   7.73021997672431        5.27484135182042       0.321481358360961     
   5.65287212136299        1.38427767870104        1.66126561705715     
   6.42689945867288        7.14004258460102        3.42566225529082     
   3.99806544621944        8.44347764171285        3.79914072564415     
   2.32748869655125        8.43033509883934        1.69765387553286     
   1.47129053697627        6.92018737917070        3.84971200741224     
  3.051976284238929E-002   1.11204255743446        3.34950907162039     
   5.55952003030870        4.34629116298935        1.97176382403756     
   5.57646924150760        2.55551954577903        4.06793556447915     
   3.90242420287427        5.01605057528691        4.07059927038438     
   2.37722326894881        5.07384878253532        1.68940357006491     
   2.48068420475263        2.51111311500883        3.55939996907143     
  0.110045945921033        3.96757928025926        3.47645384510814     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.571762783584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.281931640926151       0.124620724778167       0.457393032821895     
   1.17462150811863        1.26038526662014      -0.481243152523243     
  0.656116894931885        1.30497630781113        1.23166238806168     
  0.816849554584678       5.636083467238490E-002 -0.279652462792576     
  -1.98387129803719        1.95691061477176       0.902179018453004     
 -0.465287056078111      -0.242430244665844       0.644648308455968     
  0.351889086476356       0.643926572907624      -4.744911980519258E-002
 -0.652811300518236        1.31117957675980      -0.116543933743166     
   3.41262328881039      -0.642619238099755      -0.586282852736772     
  0.549383260795300        1.82737196586490      -0.304778123268864     
  -1.49216024602070      -0.847894036608709       0.327898118262219     
 -0.482956277693284        3.21630590032604       0.208866572904401     
  0.564076163912153       -1.89456760672482      -0.115428779641410     
   1.74193073727034       -1.12987309272114       0.117232062302005     
   1.16390393005485      -0.895975823681646       -2.28540101837794     
  -1.59852522566266       -1.60318441655746        1.66525617994470     
 -0.812481175959029       0.305605956630660      -0.865458835495912     
 -0.156165357905447       -1.74287261318299       9.081630118845808E-002
  -5.14566509418159       0.998897806697019      -0.501903175551572     
  0.279032672554794       -2.63631504420024       4.136200527547799E-002
  0.767277916111399       0.627179767395561      -0.179464004201074     
   3.26078232833444      -0.313644370499873        1.26717357745974     
 -0.711523059379888       0.826732955496102       0.641113571575729     
 -0.733494660165711      -0.533067707636923       0.276995468708624     
  0.917209694850127      -0.273279290923141      -0.386173413170921     
  0.372693591421522      -1.395019332657119E-002 -0.757091901095703     
  0.804111582360782       -3.39713344562693       0.779174235722525     
  0.440382207864691       0.580915284573667      -0.420944548420887     
 -0.471629548525856      -0.961306483161783      -9.276182914265457E-002
 -0.852244355043321       0.734432539737365      -0.617144887743183     
 -0.512801818928558       7.788823838098032E-002  0.563077189588552     
 -0.935531232782385       0.364327602671604       -1.08384580802221     
  0.621812272528104       0.639638735712805       0.121448558637229     
  0.698360312455138       -1.67206207407967       0.160786924563209     
 -0.386033951709052       0.575701570428272       1.214485655000548E-002
 -0.589742019758356       0.132544086466028       0.995895166920830     
  0.123526826918567        1.03417458241187       5.294023397566984E-002
 -0.350207374481083       0.125737276986254       0.815463022620275     
 -8.360320249162732E-002 -0.890852215378648       -1.06844515184539     
 -0.589143855740358       0.946156006266773       -1.16612719233649     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   39.9686398868422       -31.9872323724633       -29.5596473470161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.0868549464105        7.52406692006547       -3.85509726696675     
**************************************************
     Configuration num.   1373
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.922358715221242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98339609488788      -0.136508011346027       0.194884167744455     
  5.135724486117402E-002   8.19252360142209       0.365756777385935     
 -3.729522498834057E-002 -4.263552266182857E-002   7.93450341186771     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.39606990549375        6.38574190158358        5.86146447622036     
  0.397618211173721        6.80513160121772        5.83897095444440     
   3.52338652868158        2.26982519636740        5.66773027610481     
   3.97363409374782        6.55719841344759        1.91939749958379     
   7.57959669724955        2.30899544747328        5.61033509805681     
  0.269387542401531        6.32282410556691        1.93794043021026     
   4.03377345826800        2.42696935664878        1.55329830445151     
   7.89935123552872        2.36895955324878        1.72974052152877     
   5.72740689632025       0.494600266121688        7.68635402107934     
   1.72939611097170       0.387419693093037        7.74074364112547     
   6.04647393039124        4.60126232181578        7.89411288613466     
   1.99367844806961        4.30204729379610        7.52646342704560     
   5.71089000068577       0.281661079618637        3.65426501176665     
   1.87073510681633       0.387538296064198        3.54105327933795     
   6.07876444783314        4.43409397986086        3.89785344132485     
   2.00868162418561        4.36092317896370        3.60708209936908     
   6.02205388324833       0.331234892898116        5.79059444813692     
   5.67666826370189        6.52503634318365        8.17074883481557     
   3.89301315231377       0.485294769553460        7.23281505372621     
   1.26258003711720       0.784718935210839        5.52047223800305     
   1.94811287177560        6.77618338816223        7.31716024159481     
   7.67094271204153       1.154794785617922E-002   7.98970562854256     
   6.37669041306943        4.70393817828231        5.68432634243587     
   6.39046300615929        2.35889182142374        7.62124101814170     
   3.84794096753472        3.93815074233281        7.43024187443652     
   2.06249434166128        4.14545677751130        5.46652717380410     
   1.62905316482191        2.21602401799640        7.77993484716776     
  0.121478641212037        4.70808722132589        7.93629640187005     
   5.28856560307221       0.503846860393320        1.49630666273041     
   6.08854187194250        6.52163061641067        3.89168948792750     
   3.88972968395853        8.01585193215782        4.17681846252469     
   1.98099375144227      -3.401803768480847E-002   1.66196321348289     
   1.44317777102424        6.80163343169130        3.84398861332682     
  0.151468833987190       0.743342376026719        3.20096196660639     
   6.05426104961866        4.15153398476777        1.87521862835357     
   5.55723783462120        2.39988214095593        3.74275783566755     
   4.07715046651573        5.05328186549039        3.84846682640400     
   2.07603684038505        4.60387889988225        1.72820858762725     
   2.41924341270667        2.22846492032126        3.19869492784100     
  5.600124187579092E-002   3.91012768648774        3.50724308677329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.414396092878     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.402047533431784E-002  0.293740335429246      -0.223292838110149     
  -3.42829452970781      -0.573734619556285       0.625765035402172     
  0.857675914624894      -0.553429400692535      -0.898038815056127     
  0.868108074571023       0.137422155125387        1.08573204762555     
  7.629728728772842E-002 -0.347959545534820       6.598893231825848E-002
  -1.97477240287222        1.05831446874615       -1.45490925370909     
  8.756087052132354E-002  0.820404552526439       0.574862614941795     
 -0.246521986623245      -0.127249979611225      -0.221555343635114     
   2.50771742156378       -2.23044854561433       -1.97657983129798     
 -0.197022214941577      -0.691519159899731       -2.35578911213464     
  0.363494059028587       -1.16380286457809      -0.830389563583857     
  -1.36052781676862       0.775208872660264       0.786105331560638     
   1.68910140859077        1.06432280430705      -0.290854568195471     
  0.998769892581872       0.992414859218060      -0.791342653733906     
 -0.704644209257558       0.183273869444195       -2.10996643745106     
   1.01518025329666      -0.298744641114328       0.643600054768386     
  0.379152392093723      -0.264936464474970      -0.885707901384332     
 -0.886948334264601      -0.238668466847502      -0.421521299222081     
  -1.23980442131587       0.814676462728979       0.185630158254692     
   1.94681630048389       0.129798003275925      -0.683519301041204     
   1.89784700066779       -1.11776514463890        1.55908117440255     
  0.507337393619559      -0.254162539161006       0.777788141241314     
 -0.398302834044351      -0.214578920676120        1.60095531840146     
  -1.22295022556063       0.408758828201723       0.496553117741445     
  0.921656328349781       0.199040222713022       0.229684436904752     
 -0.943965968117743      -4.231005877444887E-002  0.731359034270900     
  0.570625106294996        1.46061269272538       0.480154316084048     
  0.556260137874242       0.122965195609838      -0.586985888850738     
  5.587186455893941E-002  0.158567577325776        2.06765198667843     
   1.09798637437028       0.233986214816352      -0.812899565292013     
  -2.18283130763585       0.243866616502009       0.496922357638422     
   1.34056832564499      -2.784047062973619E-002  -1.02301880618535     
  0.628865564443494       -2.42983282928943        1.13709720768540     
  -2.43758494322994        1.01996123575281      -1.821742679638185E-002
 -0.679658138987165       0.394880637656881       0.984963717999836     
 -0.166558503249116      -0.825559585320425       0.891250674700150     
  -1.93154351296148      -0.763862997958101      -0.413862036183815     
  0.801766427575292       0.736309410582308       2.908162856575773E-002
  0.143406420692058       1.912101305190887E-002  0.770249059688565     
  0.794739202282351       0.926568273666256      -0.219044418998863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3130851133466       -5.42025539572501        20.2491718792932     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.07310312585367       -36.9232934008933       -3.89252111194634     
**************************************************
     Configuration num.   1374
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.922358715221242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99284967453266      -0.162768010425694       0.181011767987035     
  5.107587125033201E-002   8.16484786674874       0.387643736182643     
 -3.726099451145805E-002 -4.259639072809421E-002   7.92722092903708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.41547459859033        6.35663293621586        5.85279530948766     
  0.393942049509083        6.78117121542012        5.85712166862937     
   3.52718575977934        2.26041668390935        5.64458464056759     
   3.96636853307305        6.51270266608870        1.90086304181852     
   7.57816625187834        2.27585565951881        5.60787520611976     
  0.266777241373861        6.28583988907400        1.94386064754105     
   4.02109606170664        2.41191040239379        1.54458906956899     
   7.91347638677767        2.34022940412643        1.71948848627054     
   5.71140183269826       0.511288213983895        7.63557584357757     
   1.75100057607485       0.403728591716735        7.72206143184973     
   6.06188822901198        4.57711895028026        7.90291862630067     
   2.00322479609599        4.26066050148669        7.53051082071378     
   5.72106769477707       0.241675240668070        3.65478585779808     
   1.88627830607729       0.371873232841237        3.49109887336623     
   6.09703266810402        4.39472339006675        3.91262305156106     
   2.02126618972910        4.37360817158493        3.59437378218128     
   6.01768291666513       0.281236006520404        5.70075873673009     
   5.65305127885691        6.46517035661908        8.13683801642327     
   3.90234073473616       0.471536338945116        7.20878791322195     
   1.28870169392002       0.763217188476869        5.51574519753794     
   1.97962525583228        6.72884998582780        7.38548240585231     
   7.72288583348430       6.564910101545239E-003   8.04320418296855     
   6.41306269207332        4.68082007680682        5.68053194926629     
   6.36444244803565        2.38336011918807        7.70075586529168     
   3.79339541229848        3.89051951905012        7.36386025084881     
   2.06670280834477        4.18371736370216        5.49335517125198     
   1.65039830688705        2.23269990538189        7.82543626706191     
  0.160670020955963        4.77506392744168        7.90213339752054     
   5.29573530149334       0.487209026431237        1.50395462984140     
   6.05715960482584        6.47526339171189        3.93148877834828     
   3.90108789074573        7.97769131196392        4.15207598215949     
   1.98663891886773      -3.236575112397985E-002   1.69758867412826     
   1.41347904812570        6.80594567281018        3.89605755273436     
  0.134081935105538       0.745372135357168        3.24036330133749     
   6.06357879867726        4.14067008814059        1.93123917055197     
   5.61629782030553        2.41966045456070        3.82898233276895     
   4.03010948038085        5.03369115255546        3.86176212723888     
   2.07755724484079        4.61187640106612        1.69652405943821     
   2.38312284570145        2.26047918758284        3.25374508479458     
  6.403334030372471E-002   3.90536183886095        3.49242724681842     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.542635458289     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346207200652798       0.230832802925455      -9.876416622026148E-002
  -3.02654767666919      -0.599220868138139        1.18607814697549     
  0.667321475617947      -0.600108743840943       -1.27021445763133     
  0.990867216840807       0.379308090111838        1.07960514976816     
  0.179259623431931      -0.345435458738291      -0.144538154612472     
  -1.91818261980484        1.37443609638626       -1.43791840014225     
  0.231007901869042       0.467458794185256       0.804624625536367     
 -0.405342697690890      -0.472786651183299       0.142867313589837     
   2.59482818755637       -2.44166021699288      -0.907166170971471     
 -0.301309251448772       -1.31134904750155       -2.22409305909438     
  0.576878447962707       -1.47315808665425      -0.668628112091420     
  -1.86233291195428        1.49016222921674       0.544487084131405     
   1.84098609308976        1.45987897918632      -0.716422439198053     
  0.481522914121377        1.62240150037539       0.381187688664956     
  -1.00403037837704       0.486323462306381       -2.17979396619377     
  0.884919630149398      -0.483659870033258        1.23166257793174     
  0.513452844475138       1.966637107739246E-002  0.200813368786648     
 -0.737284405727771      -0.387681129174343      -0.309671104230754     
  -1.92331421938532       0.909979018111347       0.106612575222234     
   1.77481421011533       0.407802695076027      -0.487099229991390     
   1.57125273955832      -0.605190418043027        1.31261139672262     
  0.524120652753733      -0.182231637066687       0.392292900218679     
 -0.359325874839579      -0.347092338883810        2.08932380494980     
 -0.838529921454379       0.795280950398678      -0.209398887309243     
   1.58858040897310       0.205269789701186       0.741393369935387     
  -1.11914920652544      -0.118019997315523       0.625981246920792     
  0.525978558095441        1.19188218760387       0.345672133176148     
  0.262735915870585      -0.269339031801550      -0.569229152398143     
 -2.466761494036753E-002  0.333452351501345        1.42952206416448     
   1.24238137853097      -0.359590159786695      -0.969364032772821     
  -2.50248622480188       0.369703150726580       0.467132508023015     
   1.41410311054760       1.589124084861476E-002  -1.82638707094849     
  0.679506524452218       -2.93608011803691       0.659534819682733     
  -2.06369812332947        1.07641736884869      -0.204387564503460     
 -0.685937452573848       0.495783255960743       0.148982369454312     
 -0.376524134342622      -0.817025002780125       0.827587605230719     
  -1.91061791757366      -0.838927456151176      -0.726798090626121     
  0.980366098889404       0.523919907165233       4.134186200163727E-002
  0.672786156157519      -0.269090402345772       0.258678532735961     
   1.21055224649455       0.991925603662453      -6.902965037441640E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0727521601058        2.80022435530893        18.3365362403340     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.70881048015288       -38.5117279355960       -1.57780287065996     
**************************************************
     Configuration num.   1375
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.922358715221242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.30675997461829      -0.449171260600456      -3.641031835139481E-003
  5.150027035972152E-002   8.03447343626635       0.115684907257608     
 -3.816112490963768E-002 -4.362541066266216E-002   8.11872232663920     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37076215466992        6.32511711167320        5.58662419287966     
   8.27622029696376        6.07946567245313        5.79250939008237     
   3.82584759021778        2.42000796357049        5.18856155883650     
   4.35422045829541        6.23114220645004        1.58470592436201     
  5.586082220840886E-002   2.57819458136908        5.42599998273192     
   8.32740847225855        6.22248668098540        1.55831477583684     
   3.88277834820850        2.37747090086067        1.32115579318545     
   8.21812047606782        2.15556717820877        1.33834142392871     
   6.27458925746834       0.222425347674833        7.63891469120181     
   2.19708718357021       0.452416849911840        7.44354966850785     
   6.11575141600953        4.05051077265575        7.45953105688201     
   1.84469887404956        4.38683041974030        7.44612656833689     
   6.10617639880345       0.272856901503847        3.54600822092346     
   2.11763255066550       0.260144315561987        3.33709538765725     
   6.07414537144695        4.03722154652303        3.15645510352638     
   2.07167033022085        4.60714233679445        3.33104459057760     
   6.67237423066848       4.306622777362423E-002   5.52111602328832     
   6.07651324343579        6.37739436861863        7.67144844174916     
   4.08951094615378       0.600768696082714        7.28585362177211     
   1.79945872989627        1.10424502082772        5.76255340067376     
   2.18023794590246        6.36727535540048        7.30457275746211     
  0.133491148214414       0.579918816718885        7.80324579329586     
   6.40982223047578        4.30869595370636        5.54557486808293     
   6.73350631363293        2.22167306924141        7.49256484580173     
   3.80959347203171        3.95866507153411        7.19049572670706     
   1.74912050431482        4.14671669253561        5.28064054954277     
   1.58363878356900        2.57854103994586        8.08199968717279     
   8.25526707846081        4.49132554172324        7.69485126116020     
   5.99044053588949       0.492488304173617        1.31236611461309     
   5.97707114655323        6.09276693342260        3.02401434278813     
   3.95391079075875       3.696788403077402E-002   3.78308044223010     
   2.21791673008351      -4.225577807620365E-002   1.10993206884074     
   1.57960787641937        6.65246966698853        4.20244854729470     
  0.299128516302438       0.356795579049112        3.01403428515140     
   5.88193773330027        4.12817205945388        1.25201213962909     
   6.11938969933090        2.23416371515483        3.63961112499807     
   3.91671932218368        4.39686570867709        3.47614363989580     
   2.18713765271477        4.95496820606146        1.38586647284349     
   2.22558717922006        2.35286059771480        2.99053609220012     
   8.18748821330647        3.83540360971521        3.04958842132038     
==================================================
     Total energy (eV)
--------------------------------------------------
  -312.728263660130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.652321786175187      -1.734776317091502E-002  0.788018288764786     
  0.234405209724323       0.514393802318810       0.456315457188332     
 -0.412987825802798      -4.518403489351853E-003  0.621606082803485     
  -1.37540391976207       0.858851338163547       -2.04205038372640     
  -1.44117827395575      -0.470010170334175       0.106284102417563     
  0.842290271408075       7.749546829017984E-002 -0.564455603797503     
 -0.554834814862644      -0.208054759178899      -0.896580005103454     
 -0.351223119574233      -0.739731856609723       0.821090746790106     
  0.475708181224067        1.16012456397459       -2.39302752316103     
  -2.08140639719236      -0.991789832226654        1.21090290763786     
  0.511012439636620       0.718439328531527      -0.274328591944752     
   1.08238074786094        1.56972432973992       0.686654900145360     
  0.527690732218020      -0.848345963302637      -0.932637319916124     
  -1.54819255258806       0.808565572248130      -9.254412869249831E-002
   1.45109337767398        1.36983280842946        2.28314988205515     
  -2.64764239492504      -0.529479896085090      -3.804303736111464E-002
 -0.533398231542286      -0.479014368821168       3.132206418624452E-002
 -0.867257018035013       -1.29018786475473       0.109132016316336     
  0.242424182994409       0.442673623231976      -0.622301258687844     
  0.736095817866155       0.371622863448904       -1.89625264326041     
  0.605396762461098       0.187396717820976       -1.76551738632117     
  -1.05466274697571       -1.67428661714664       5.331483289614142E-002
 -0.696191548466134       0.614160891271405       0.102781702279530     
 -0.431945152938974      -0.572627718884248      -0.673858400615377     
  0.760116060120668      -0.109448450872556      -0.235595039524568     
  0.298604245035987      -0.327801478789042      -1.036439575073339E-002
   1.83783671979098       0.257523492088315      -0.795206436850871     
  0.341871922903020      -0.200696006462718      -9.953695799085314E-002
 -0.394531726694996      -4.055077819317668E-002   1.56700272142968     
   1.57045457004986      -0.464271855278008        1.46274916116426     
  0.866361832012434      -0.157937493978774       0.374843860046793     
   1.57522952824684       0.136458332134447        1.84621587911588     
   1.69440317274858       -1.32298977980527      -0.710234313941964     
  -2.11421984739099        1.34571913241876      -0.482276319762234     
  -1.02943053338570      -0.801992855959606      -0.748841514854536     
 -0.980044546410066       0.673309184443068      -0.161220410763762     
   1.46493459140782       0.186849256768061       0.579552702193216     
  0.441684308438554       6.817413274133895E-002   1.98272401290555     
  0.891730985942467      -0.999997618795956       0.217148848346686     
  0.717471702815264       0.857557434184650       0.144588378903572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -77.9003496245637       -56.4951677578454       -48.8628068824219     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   29.2235693819435        5.88018950516526        15.5754959935670     
**************************************************
     Configuration num.   1376
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.922358715221242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92866886270225       0.181895037184329       0.393160259157349     
  5.237739977156265E-002   8.18699402752899       0.139424754444555     
 -3.727280307992770E-002 -4.260989016293228E-002   7.92973318412611     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.17713377410493        7.17921833068471        5.56005756786483     
  3.035250713033002E-002   6.93493653416951        4.93585130491772     
   3.75619458625967        2.89997396771206        5.12088042177016     
   3.69805133240863        6.89859951013080        1.49707738277905     
   7.55630374478136        2.90750816782284        5.19104079958825     
  0.120627335234441        7.02981283823552        1.04397905523397     
   3.60824191002430        3.08773781150548        1.08800722329370     
   7.74053779065350        2.97429973850338        1.42908571220260     
   5.59377933482447       0.939222550664493        7.26377320269150     
   1.74016106939391       0.880162778850685        7.06759009257522     
   5.90276920841266        4.83958298173063        7.30515425701999     
   1.97792948538143        5.01025887522740        6.93277765459020     
   5.85939612972366       0.804273371937362        3.17679724054064     
   1.92669161917352       0.828348844707295        3.02831911638010     
   5.74639237122661        5.04636369640293        3.36584214915344     
   1.83740806735455        4.70902432510272        3.08052917866448     
   6.18580017625275       0.390617516325911        5.05757086894852     
   5.44668597374031        7.11809127217253        7.64354100714988     
   3.65459569361400       0.936175938309287        6.81627356611363     
   1.37829237375893        1.01727966228214        4.89587231208799     
   2.09976685486898        7.14076432443722        7.12546623964665     
   7.71417140822161       0.714384469661585        7.72385332284424     
   5.85415609533966        5.43681861730190        5.34705437038046     
   6.02658631747670        2.75816181990981        6.78143921591401     
   3.95525311607593        4.47266377600419        7.04675328211912     
   1.73300765427906        4.31681688658176        5.03235849989400     
   1.59882978171194        2.78922943395121        7.27692821353011     
   7.73177257604929        5.51358504610704        7.56416492303751     
   5.46222207920979        1.27736421771717        1.48572680300779     
   5.88978321517882        6.88133949996651        3.23245917727745     
   3.77672431879537       0.936350541397473        3.78156245395716     
   2.09381257060100       0.397277763943068        1.32535962916299     
   1.65118280736366        6.72031015996728        3.29546112223316     
  0.196982116328097       0.882220587740292        2.29836772042320     
   5.63413386231459        4.45680861345272        1.29862225342768     
   5.70163040429566        2.96029980338129        3.84805890779301     
   3.74440007554552        4.97213920637982        3.00089319480615     
   2.07857708074690        5.08663414818841       0.864746032025448     
   2.07114052857898        2.94973858502070        2.81537359993688     
   7.81699239429106        4.48329946472003        3.26457024909062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.710618564306     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.523352366904880      -6.571342418059224E-002 -0.633057699003643     
  0.217412701101406      -0.431838017847273        1.06872480480779     
 -0.926734646361074      -0.213693794902243      -0.107614131184828     
   1.02971936544781      -0.259363021259707      -0.527831232231191     
   2.55587620060525      -0.137709543572770      -0.227238087928066     
 -0.256410041220933      -0.627634492199545      -0.218386048436856     
   1.08254048543229      -0.354544122419315       5.382784019055527E-002
 -0.350404090482754       0.282077184844036      -0.634597167343557     
   1.50712412429530       -1.24543805666780       0.909200460778957     
 -0.327222384196271      -0.357524009669714      -0.680695048087162     
 -0.702048845742846        1.37280769987433       9.093538398476499E-002
  -1.30865011886642       -1.43383301786441      -0.165293461496536     
 -0.803761644528337       0.566488141478705        1.55830818137844     
 -6.545400724099856E-002  0.514940941951675        3.45288763292997     
  0.542895659389750       -1.92435687540477      -2.972371678217510E-002
 -0.954223208508496        2.20173292707179       0.339515269032352     
 -0.177029472172301       0.747258581906140       0.518721713818899     
 -0.404581255124563       0.639104368761255       4.924368249657265E-002
   1.42071592020661        1.37740619275294      -0.120418718512024     
 -0.581927952669390      -0.383301231271661       4.529983321871584E-003
 -0.110934162844288       -1.08407683931674      -0.853572018928011     
 -0.172203445559290       0.242416254493171      -0.296133568990082     
  0.625820764305783      -0.346960786480036        1.06145597247549     
 -0.931985001315723       0.105648754725172        1.18642110178185     
 -0.538506136179402       0.671446481905693      -0.383978517399149     
  9.535217299210888E-002   1.19935718588169        2.21094721639878     
 -5.813896433276653E-002 -0.416491340872385       0.779808514269458     
  0.331089025071019      -0.558076528670013      -0.598060334205471     
 -0.194897665700873       0.277011529850002       -1.62052660034269     
  0.218627317763201       0.607293613578928       -1.37840064324100     
  0.651420919237077       -1.51166282604102      -0.752995922981832     
   2.54894105305935      -0.227804361521333       -3.35073090888927     
 -0.255627399293617      -0.713295206073604      -0.192852988128980     
  -4.15179050503474       0.246391467564742        1.49914437649729     
  0.808740397660315       0.136507131106744       -1.05036465067211     
 -0.101906423766838       0.770665167018441      -0.971580261805861     
  0.316890480109708       0.159988395800469       0.453571903662823     
 -0.166315696180409       0.618139293012433       0.503829466634429     
  0.235157255541289       -1.48322541202066      -0.794632987424485     
 -0.123942606294849        1.05039637434962      -0.134533752377496     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.53403918552089       -4.94525858494114        37.7275482823096     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.5081830117028       0.316913827484389       -35.0408417129839     
**************************************************
     Configuration num.   1377
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  5.922358715221242E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93721198280690       0.157947609259376       0.387380399231960     
  5.239456852576759E-002   8.19110921543237       0.141457874791891     
 -3.730276451454718E-002 -4.264414177085020E-002   7.93610743458665     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.19138245548026        7.17930108360205        5.53744801683882     
   7.95018927310465        7.10923779753594        5.32946005099848     
   3.74781697954456        2.89415114619292        5.10367447290646     
   3.70198838131009        6.89743244740119        1.47648677993500     
   7.55736862703260        2.89810374222751        5.18861518642887     
  9.533038372505952E-002   7.03511145092624        1.03533507487365     
   3.62700047883380        3.08340930622995        1.09648537628556     
   7.75626020847113        2.93691439152061        1.43977222351153     
   5.62126550568657       0.900326569067364        7.28247648021072     
   1.73435931290977       0.856286213671561        7.07962154394319     
   5.88937352871504        4.78625350415227        7.31733077959125     
   1.99386159931246        5.00231336679891        6.94264804094793     
   5.83731496740526       0.797778321290750        3.18843904808515     
   1.91237571263936       0.823642151350895        2.97409702419770     
   5.73692868729007        5.00707501492654        3.34697985358061     
   1.85961962636226        4.72900393024100        3.05382613244993     
   6.12218026236252       0.410130425051650        5.07978016305055     
   5.43869730693720        7.14295152115247        7.61176345154384     
   3.62874049067578       0.912609575042846        6.80148417040735     
   1.44464708374618        1.02303068582772        4.90460262991345     
   2.05134579269262        7.16067768180127        7.09147416007803     
   7.79638762466944       0.699979058047872        7.75576637224595     
   5.82467936304989        5.46981696011994        5.36712509750239     
   6.01567699961132        2.73124629145061        6.71867189072119     
   3.93623439676663        4.40747370286847        7.00562300112997     
   1.77862335389602        4.30773045006157        5.04975575271603     
   1.58909321159313        2.79264380167280        7.30947060438721     
   7.73108044656352        5.50110507039793        7.58605241857983     
   5.45900022381997        1.33372027894270        1.41908043712060     
   5.81579670892811        6.85509824170096        3.17992082833695     
   3.79699922504022       0.903323120067712        3.77400507825063     
   2.08375922864108       0.379968037346510        1.28995039179545     
   1.70722239997376        6.68243904335110        3.28273459033016     
  0.251475856213989       0.877822146074684        2.34334017558440     
   5.63136249350063        4.45160749745458        1.28163452118713     
   5.68513180515058        3.00714355074507        3.78385664812766     
   3.74460426690324        4.93609940452904        2.93585509130312     
   2.13635614023595        5.10991015157983       0.898390615318367     
   2.06547523058451        2.91848335373995        2.82883092053804     
   7.81957540250223        4.44959421342201        3.24907932517051     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.414498850580     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.16647707966267       8.761840577284039E-002 -0.624756762558127     
  0.515941658602114      -0.278735798321755       0.983887134621044     
 -0.994292655984333      -0.666842772280798      -9.642850983680593E-003
   1.03532886708319      -0.159088344456272      -0.431103854886481     
   2.83647384504902      -0.256052361552121      -0.482276101354942     
  8.461995044316941E-003 -0.811328135378900      -0.206036426112960     
  0.803740202393839      -0.524466271458697      -7.145152814128333E-002
 -0.246630613118527       0.336492888505385      -0.812206183400910     
  0.751426271435657      -0.650896341493426       0.461649203700039     
  0.273411693804748       0.319794311809821      -0.888801035727123     
 -0.547965591094669        1.64138813722378      -0.187353646150750     
  -1.31543065318459       -1.39427513807193       7.605667407599782E-002
  -1.21532651143923       0.721279275958829       0.439566654707615     
   1.64497230443793       0.572913106992110        4.85010275663231     
  0.487563617702873       -1.63373776563998       5.385208299890171E-002
  -1.14982130317660        1.06942819559724       0.639997461378794     
  0.575792045176708       0.421735794089342       0.371090177991928     
 -0.107524881703851       0.405388860543585       0.413587248576490     
   1.71997898199221        1.40790395211156      -2.571852241960028E-002
  -1.08554577760310      -0.364809330967159      -0.300502350982794     
 -2.680075266711691E-002  -1.86808102354146      -0.813375015130719     
  -1.08174598368971       0.250386483679673      -0.337625901666770     
   1.00021449208962      -0.647224849910223       0.760505114944913     
 -0.850106388003360       1.647390732481020E-002   1.47110678888632     
 -0.258202435600103       0.875149339601618      -7.280175753439063E-003
 -0.228605956377740        1.38293796975661        1.65634109746272     
 -0.169570727588337      -0.388172595931395       0.818953887593021     
  0.186624995346641      -0.603034680549000      -0.712594744665870     
  0.286558326357417      -0.235757856833140      -0.490073235601928     
  0.479204512950379       0.800530879604227       -1.12704975512725     
  0.618661671846411       -1.34669702566677       -1.11223832368485     
   2.52996208129929      -0.418996193001785       -3.46272217426873     
 -0.710185102125689      -0.346882965437752       0.119709827760262     
  -5.91474661364942       0.185461473037963       0.967389023156433     
  0.875777161193533       7.378877281445449E-002  -1.21616820672569     
  0.130624540547425       0.497783961620635      -0.587889380402850     
  0.586520244274169       0.132528495016443       0.719897597121301     
 -0.440455112715965       0.604398226867630      -0.153077874413065     
  0.183791715234282      -0.561959492734271      -0.791702376761232     
 -8.305565197070748E-003   1.32658585222220       6.707358142857067E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.30719913168431       0.130694195260036        31.5387687544191     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.5554772983186        1.73236142279443       -32.6985630294927     
**************************************************
     Configuration num.   1378
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.022097898602241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85251610493376      -1.637626436775359E-002  1.482194655499605E-003
  5.324801589645230E-002   8.27908601445792       8.066936766900495E-002
 -3.801841189143447E-002 -4.346226258783412E-002   8.08836034507398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24423078319288        7.11662809007357        4.46967164482701     
   7.48992693774048        6.89376331460276        4.52582885676132     
   3.55665504529626        2.98587049436306        4.29815657310897     
   3.87601636851780        7.47722263382806       0.512061785767792     
   7.26749923391627        3.05722571471107        4.49384340117088     
   7.77406133865698        7.31977595780613       0.348957265231260     
   4.19073702148039        3.15119538693864       0.303606516856543     
  0.157533666261463        3.10869161427355       0.395400675166227     
   5.60345032502206       0.940262890184435        6.28210111223880     
   1.63723430403551       0.886353333364737        6.38976514397879     
   5.60809494837548        5.15133774126973        6.35188890120034     
   1.76815213244964        5.24013619547791        6.73527517503033     
   5.63164701230954        1.09927358461070        2.36025070168788     
   1.69281675743600        1.08416440002647        2.31167558932461     
   5.76216270966967        5.03052124819161        2.35418424367209     
   1.57601768110250        5.23076496625422        2.37716176826876     
   6.05562401409069       0.865487716052953        4.39932369038521     
   5.81454176341631        7.27124322698160        6.86360055741490     
   3.47331810652550       0.377695342246798        6.00858177427515     
   1.74136012662895        1.36517964001320        4.39234979171270     
   1.27313663521050        7.04113206741919        6.18440062184098     
   7.49550557620432        1.41305560237247        6.64953769788903     
   5.25738722732840        5.38341158785546        4.48578867558687     
   5.12828946321706        3.07933562231177        6.01376191089117     
   3.70969193790242        5.56124620150772        6.78119607799048     
   2.19468387198989        4.61958804353736        4.39407303630519     
   1.98196169832378        3.31467377921217        6.80955835253086     
   7.49835965195676        4.93738448437997        6.06814438294989     
   5.32478566853267        1.30786258524534       0.305053883528552     
   6.03251071659697        7.57054657380402        1.97325872311052     
   3.65791630162330        1.03304169209242        2.39472350758714     
   2.10479345059337       0.566893558594517       0.251405394830592     
   1.47348590879053        7.15708073653899        2.46651056184113     
   7.72288484680163        1.32855269254294        1.95879428200543     
   6.05699800402880        4.65963686102740       0.256721844347207     
   5.69421793862347        2.96444117722365        2.66160524594127     
   3.40552048061326        5.41043854561716        1.96975483929239     
  0.928739490605770        5.28534584420218       0.545472787882074     
   2.07374938848019        3.14517701777811        1.72946164690629     
   7.69132471323346        4.82057699464428        3.41114910232237     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.954490748845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25389461345874       -1.18163807717178      -0.214340182670022     
  -1.20750930266307       0.293205533812674      -0.284586628296658     
 -9.880201065094787E-002 -0.335503011349985      -0.210132323476927     
   1.34717223609199       -1.11612411580168      -0.420828020408193     
   1.29229325596868       -1.99362664683752        1.76173856619198     
  -1.01850951992938        1.06186512867625       0.308021513484072     
  -2.60076697424150        1.49310073839278      -0.202013830585368     
 -0.797040771391805      -0.384727543308509       -1.27264048522902     
 -0.492814836395344       0.192989831776670       0.983555517907076     
  0.381121503750678        1.21324082049115      -0.587222863422458     
 -0.629867146085764       7.346599901348488E-002   1.51698806938001     
  5.520038447642039E-002  -2.33956206644125       -1.35338236979578     
   1.54123422574943      -0.650783642395841      -0.134794040327890     
  0.867362655605111       0.576400920361372      -0.209815959543251     
 -0.499318163630631       0.777498305391785       0.101512631406354     
   1.95890420548268       -2.17636885734251        1.08617030488544     
 -0.480191107733757       -1.00881620116053      -0.220790270503106     
  0.923155100747383      -8.357462498475088E-002 -0.567570081731956     
  0.675104069642308       0.631146186623840       0.725867029146698     
  -1.30122652948826      -0.581102878210599       7.041336110108143E-002
  0.412620104658801       0.582699195419315      -6.886794324040112E-002
   1.76040857250300      -0.490602881712509       0.181041015029618     
  6.536502532366994E-003   1.04791196037876      -0.315381700176453     
  0.725193112271622      -0.826954240954047       0.465614785254559     
 -0.296863681483850       0.371215247696873       0.319157969988741     
 -0.789088810451121        2.48561034365772      -0.659616138448330     
  0.185736206586503      -0.148797913225691       0.476044437671090     
 -0.265190435111612       8.359701091305566E-002  0.114933143711639     
  0.534277513561703      -0.870680574172839       -1.24043127722339     
 -0.593415370176006       -1.46327848994654       0.627291963042437     
 -0.319655429115278      -0.982911493948662       0.895858540047631     
  -2.02308412598574       0.748901881620540      -0.799382828236740     
 -0.428739566110133       0.932430830984529        1.58588195338102     
  0.155217604598380      -0.338911564424421       0.411910680727065     
 -0.627385726586798       0.474090555069013       6.939717079632944E-002
  -1.10833315559371       0.279580166636748      -0.210353400052289     
  0.996074969394337       0.630931121107249      -0.169147323909886     
  0.410321880826885        1.06039327643080      -8.499814348257552E-002
 -0.449870942024396      -0.552209587199335        1.15693205285934     
  0.548279057005056        2.52302030179343       -3.65201246855671     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.44072209041815       -6.43297096576984       -22.6169328253094     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.07424586289302      -1.667704453172873E-002   9.84092242734155     
**************************************************
     Configuration num.   1379
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.022097898602241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86251310905543      -1.500161078616520E-002  2.374399056827545E-002
  5.318923774732313E-002   8.27505769640931       8.767521930808446E-002
 -3.808958369469772E-002 -4.354362547091512E-002   8.10350203991050     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24066755084700        7.10900462654302        4.49010104154274     
   7.50003841234818        6.89260454200349        4.56395010303168     
   3.55652944661811        2.98574817001127        4.29140551135173     
   3.87922530694373        7.47127135045289       0.517778170865528     
   7.26641444512650        3.05128363416416        4.50070546059704     
   7.78828027564127        7.31932759443878       0.384405087368488     
   4.18983159083985        3.15365334980621       0.311101486236895     
  0.164189797019297        3.10073259866096       0.388034134953216     
   5.59291852631856       0.936793363563169        6.31198758872666     
   1.64954262025713       0.865642413424731        6.38833277860900     
   5.65745130966263        5.18091249759389        6.36250284834853     
   1.75983603851096        5.22093362539917        6.75809368165059     
   5.64431225632062        1.07681278503031        2.38330668741385     
   1.69139670998427        1.12469630729973        2.31538753102778     
   5.77816910214989        5.05250618460732        2.39481753629496     
   1.56315507617950        5.21195101931271        2.42789935805426     
   6.01368979934916       0.819178167688985        4.47698864831602     
   5.80989120970736        7.23200562395170        6.90291770216213     
   3.45958073923261       0.324666123824052        6.01636704013560     
   1.72327545456585        1.41636371510886        4.38406301682966     
   1.29261572247068        7.06636165342108        6.19195161303923     
   7.57614348702078        1.35652588498895        6.62828327730516     
   5.23144483619025        5.31359398020346        4.47490321607774     
   5.12710497734168        3.12560253787253        6.06469541555521     
   3.72880653522952        5.52970956359532        6.86158020296798     
   2.22756848747443        4.65666990728482        4.32586542286602     
   1.95237170057249        3.32158017667189        6.80029259072113     
   7.47673540295014        4.92103157300247        6.07150794000542     
   5.35160542078405        1.28661435129120       0.368026339621029     
   6.02273468588471        7.60513817678548        1.97996990360312     
   3.64608910408612        1.00582149649867        2.40783535140598     
   2.02636669057699       0.540929835382634       0.228759242308298     
   1.45479887060769        7.24033779742874        2.51243822537797     
   7.74739149702173        1.34438953674143        2.05044421036853     
   6.10649204083900        4.60945843750725       0.270572910719422     
   5.64846650949537        2.99237432038728        2.67636232198214     
   3.45465428883449        5.43308284390489        1.96953677955672     
  0.949147375795540        5.21394043123537       0.605120117189516     
   2.10643669263696        3.17237600846517        1.78560210487745     
   7.69615579847713        4.85624617461094        3.45432683422540     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.108135478069     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25163666616704       -1.19938604146526      -0.751037109056777     
 -0.984163879175076       0.794346663042503      -0.327097119404695     
  0.167404911601585      -0.343164322337791      -0.122041139951453     
  0.904778299533335       -1.01987973178166      -0.197386730987436     
   1.09149962877863       -2.17700881686664        1.55731924272121     
 -0.719216460305597       0.927900931511622       0.403167463922125     
  -2.15008441955091        1.60851912800470      -2.259829099859981E-002
 -0.839679474018677      -0.898480045439408       -1.14521343135339     
 -0.120031944703463       0.174910090311259        1.31185873253258     
  3.660488171373382E-002   1.36830060970071      -0.710030464224086     
  -1.88272758958711      -0.441616007280849        1.77050770668874     
  0.382490681047564       -1.75094062869185       -1.20664480988636     
   1.09872698838010       0.384602732343937       5.604422878272591E-002
   1.19374688623960       4.885753365239971E-002  2.932315717206551E-002
 -0.723345772293670       0.591671450766462      -0.213684830389773     
   2.59453932386230       -1.58161788701252       0.775743203804012     
 -0.366800248166778      -0.700396158994366      -0.961547910723668     
   1.05978690454130      -0.217164170140720      -0.538392487502333     
  0.923105664669825        1.01535220361079       0.986448510297503     
  -1.09922589872579      -0.561407102657895       0.406946792541344     
  0.124954572935009      -0.220337406175603      -3.034861655639309E-002
  0.919475507973968      -0.266722205584535       0.442334675996137     
  0.182737167864704        1.31554966865510       0.198403115878729     
  0.751889130360700       -1.07257327462532       0.267617672990392     
 -0.428077566686751       0.314001475246327       0.101660786116367     
  -1.08456538932513        2.56371977199166      -0.456596439172050     
  0.253809610877851      -0.226593714737121       0.464873138278075     
  0.489522789347664       0.218934848630028       0.215298381873157     
  0.411012915475044      -0.446611179448739       -1.76975563799123     
 -0.265011365643589       -2.16030875728566       0.635578476698175     
 -8.190822344347370E-002 -0.885262967345177       0.807319069752029     
  -1.45468583889684       0.654065361132608      -0.636188541016740     
 -0.405272180864455       0.124345347157123        1.40266890073361     
 -0.473716454664305       6.233193091417660E-002  0.188484302538540     
 -0.667655605101361       0.665888332420833       0.109239359033711     
 -0.797530143607178      -0.388009819574808      -3.770090423541722E-002
  0.568449653854537       0.666106964984527      -0.121618332624359     
  0.240870838774946        1.92391188508456      -0.283612753560959     
 -0.601968285800226      -0.990051617940139       0.852785024970932     
  0.489982825142570        2.11360156380938       -3.44085201946503     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.03771225085974       -9.33409014630756       -26.7943442719732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.03115854587316       0.807428350444773        4.08986078157184     
**************************************************
     Configuration num.   1380
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.022097898602241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93279931100866      -9.434117433985765E-003  0.167645442593437     
  5.248055099160626E-002   8.20810643755613       0.146625520813651     
 -3.868674987686774E-002 -4.422629979039421E-002   8.23054825346106     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.34504599272484        7.00374477108925        4.54982256893442     
   7.53671008486479        6.94203628609136        4.81648933164568     
   3.57200127890810        2.97603673555082        4.24380282552655     
   3.88959434370961        7.34749086995306       0.531349833891463     
   7.33137565122736        2.89156917644563        4.55932758287141     
   7.80808565025732        7.30977880339056       0.676744062245539     
   4.09614090646182        3.28216701538209       0.327888442422199     
  0.177689979987269        2.96147555162617       0.262578227465411     
   5.54229159612357       0.925696682978910        6.63265651573660     
   1.72703070864626       0.892339256408593        6.28096293626974     
   5.67054327370036        5.15102036595446        6.71570360389888     
   1.72777413492038        4.96938897647529        6.71995492401322     
   5.77297311358457       0.969570751506831        2.53217041639636     
   1.75611600213702        1.18230767396330        2.48371510645556     
   5.71446175236136        5.29249972365370        2.58687255304887     
   1.77730995221996        5.05169284095134        2.48702962340353     
   5.62613081397843       0.564836769104438        4.56035613547490     
   6.20845114352464        7.04665593614972        7.02271575450727     
   3.69209958537318       0.611444538490215        6.55499988535418     
   1.43109066133728        1.82167375904237        4.62666809163008     
   1.54044174357679        6.84709982633494        6.26221524787948     
   7.50872298434072        1.13466354674950        6.58161112343297     
   5.25482838118915        5.27597073338219        4.53448037999566     
   5.38218711148484        2.89351642902652        6.37211966639490     
   3.69785753658441        5.30587701389021        7.29392304141256     
   2.27359699191277        5.06658151545431        4.67694552297785     
   2.01760673799821        3.04377223854805        7.03438481859512     
   7.84981752761530        4.76737330475252        6.11132687517697     
   5.58182468431616        1.16880867562217       0.206715582458815     
   6.02501907089889        6.99513976709466        2.21555752743531     
   3.65450515826968       0.595314108578564        2.72732220069934     
   1.49789520273345       0.744406817869004       0.189745077382732     
   1.28011292314933        7.72654755153677        3.28356347024564     
   7.60650302396375        1.79452878461255        2.51333624282457     
   6.09009194186521        4.45318309107064       0.686511488540321     
   5.19368266929147        2.95393784938448        2.76452413084160     
   3.89307064962502        5.67984165027568        2.14344578604021     
   1.22926336681334        5.40570460814005       0.489053717086354     
   2.12572817201318        3.06372651594826        2.24117389384110     
   7.58431420979703        5.13491881542113        2.91310217644256     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.125519108173     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72923182545360       0.664794145484114       0.218043758116437     
 -0.558643458825887      -0.376776316933943       0.553746925851152     
  0.362476773224099       0.431107562356409        1.80573800666292     
 -0.206508403225075       0.186497792297474      -0.228098760661619     
 -0.491622808028637       0.643838501590031       0.972251552009283     
  0.105447484393989      -0.595088006433985       -1.01054183133218     
 -0.144409214043452      -0.510165804892363       0.471087228571062     
  -1.02962017273719       0.314720216630280       4.415628728351830E-002
   1.91699020239017      -0.151927615889472       -2.76833527359427     
  -1.56000917308894       0.877658981803417        2.10407047369805     
  0.677830007648250       -1.07049650047434      -0.284961548409313     
  0.367789328056160        1.04758353481893       -1.18407979310209     
  -1.23980936481713      -0.129639114126918       8.347208616841358E-002
 -0.832118501202673      -5.391907385272002E-002  0.351991914056197     
  0.310337425216849       -2.93765495257842       2.041231356573706E-003
 -0.499380760106965       0.401842282313069       3.689122304087782E-002
  0.787874945145796       0.143688591781478       0.558537037221516     
 -0.885992544199048       0.399133159937581       0.466689660890011     
 -0.801102840782232      -0.560552357017651      -0.368993080377295     
   1.31922573875858      -0.750600368393644      -0.535296659627058     
 -0.206238254010735        1.62198541169303       0.492352971339795     
  0.685883915881121       0.359611862574752       0.117325973462149     
  0.555880386411346       0.580059954329773      -0.807615152676958     
 -0.284907777942989       0.358867229553546      -0.206736973339630     
 -0.438616251053507       0.226618093969950       2.697649942229512E-003
 -9.295509788173248E-002  -1.61529254133182      -0.586475718270880     
 -1.431226668790804E-002  0.949729486519705       0.322302416023434     
 -0.438392317563766      -0.423958740934152       0.796909528567477     
 -0.320033897549278      -0.245996139313822        2.45574374786845     
  9.346168812072204E-002   2.16975046902864      -0.431557388173692     
 -0.916097020779105       0.193554830464467      -0.945703752644569     
  0.748686041832664      -0.425542677969949       0.480393014237486     
  0.281753760281497       -1.00393592865696      -0.878477243657427     
   1.29950856018305      -0.993338789454286      -0.887105730598479     
 -0.125066957653590        1.01233855430304      -8.412805750902830E-002
  0.331526585731327        1.35594174792175      -0.225473958042570     
 -0.929012089188192      -0.703224808672313       0.252682896749708     
  0.313150307867934      -0.347286531777026       -1.19938189225396     
  0.429669696126555      -0.521977570943222      -0.994832713110040     
 -0.282956384921602      -0.545208761832865        1.05444668427885     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2855841527516       -34.5894450420946       -53.9610523358503     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.2010776962030       -5.78339006553976       -18.3711169989245     
**************************************************
     Configuration num.   1381
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.022097898602241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93569829810453      -4.482304033542563E-003  0.179657029575494     
  5.239132273583297E-002   8.19539284589667       0.148100402006426     
 -3.872932893499376E-002 -4.427497573767031E-002   8.23960688452112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.37051986070928        7.00207020193778        4.54125352649570     
   7.52994588569593        6.95107078955640        4.83361867192901     
   3.57639500980485        2.97790982245252        4.24492720925968     
   3.88660312004185        7.33042424697930       0.529283854566944     
   7.33482654040457        2.87370814103051        4.56731396292738     
   7.80228437647265        7.30632082040072       0.698764927653919     
   4.08528263208480        3.29878672656313       0.324754096305400     
  0.169974109279187        2.94281901516310       0.238364805974747     
   5.56894559594757       0.932743666589078        6.63040875270257     
   1.71825264981263       0.914658621475095        6.28310294407476     
   5.65152482114689        5.10974679451816        6.74602134390560     
   1.72024857361122        4.95134903665897        6.68648032457739     
   5.77087714547585       0.951785881034883        2.54873194620761     
   1.74591808494018        1.13882993807423        2.51969485178765     
   5.68532688199610        5.29529572926427        2.58871281247950     
   1.80555711202865        5.04502876789181        2.44619526245720     
   5.61160342697829       0.577180442719733        4.57978765507148     
   6.22944820544700        7.07231501320869        7.04104405088968     
   3.67730439369746       0.680258093639805        6.60587762838574     
   1.46448415171634        1.86570557532708        4.65908509002578     
   1.58094924973681        6.86068006510862        6.29768382933494     
   7.42444209203164        1.16373414686255        6.56604009254514     
   5.28150511615351        5.30825779472648        4.57314178679981     
   5.40548227555377        2.87250826010213        6.36303136730693     
   3.69811239414347        5.27900433302427        7.31051535287499     
   2.24872907287939        4.96380725697159        4.72956707858690     
   2.04637000079066        3.02918309190064        7.09911965954584     
   7.88897727352220        4.72728408745198        6.12828958398192     
   5.58041819761037        1.16785300067257       0.244725156960992     
   6.05218101919298        7.02412254918465        2.20015832361893     
   3.65740845685823       0.574260316000369        2.71994650258866     
   1.51347725991738       0.799672925828610       0.239742506151943     
   1.29194285059288        7.75113142397205        3.32606821650225     
   7.63114174619038        1.84570302977747        2.49661778054458     
   6.04218160351672        4.46685453542376       0.725622987583741     
   5.16598228582702        2.95952417368853        2.75265098629295     
   3.88340737434354        5.64926948705931        2.20180033903882     
   1.30605070205266        5.42888619301273       0.406735103131778     
   2.13484728867793        3.07401098706276        2.23027108709530     
   7.57540076052550        5.08277893372319        2.88539421325017     
==================================================
     Total energy (eV)
--------------------------------------------------
  -314.200482836648     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.43928146383705       0.243102437437154       0.563394496779427     
 -0.703870046488234      -0.714370996283159       0.806698819565446     
  0.372986082059577       0.249845990255362        1.81599367109335     
 -0.187225134906529       0.512615621698448      -0.496923531472445     
 -0.480602446540145       0.877679376939474       0.736653494591926     
  0.343855406190845      -0.481673450155604       -1.33316575642095     
 -0.381869844854494       -1.21815853905841       0.697442312443010     
 -0.959096518833263       0.351517120404281       0.339446879632488     
  0.778281429514153      -0.122472231200183       -1.68182197126221     
  -1.00777948719039       0.589085685288844        2.35466295021801     
  0.932285287093760      -0.535036759858348      -0.451315643749057     
  0.780534497546984        1.18435569214955      -0.863026900497148     
  -1.03845447462943       0.249557083085789      -0.218935504426840     
 -0.268121516440827        2.04437341651382      -0.581562007866252     
   1.25013566971867       -2.85483074139915       4.470893454076511E-002
 -0.868268814159093       0.171189877882902       2.987962418317920E-002
  0.783215470292935      -5.314274395222505E-002  0.366039481555994     
 -0.877687547988909       0.113695094679326       0.413593724034393     
 -0.328550766560898      -0.848766421594296      -0.439263407512711     
  0.899973701342814      -0.825966622356428      -0.830145811395339     
 -0.344478418707437        1.30041978478886      -1.485206251528707E-002
   1.79904354001698       0.362718712750247       0.104065074997298     
  0.448350712209684       0.622390612889900      -0.973099109709398     
 -0.363040702582977       0.452361676828298      -0.140259992308623     
 -0.711804022245711       0.415343577176620      -0.147944825390583     
  0.198392504752292      -0.527814618797849      -0.266417814834562     
 -0.362563950389537        1.15597763193099      -0.116688728206785     
 -0.377886960063092      -0.175877828254336       0.947644841080290     
 -0.184451578566457      -0.319324018430010        1.68047235688900     
 -0.290677920564232        1.29651816956735      -5.531363104027058E-002
  -1.08147236942085      -3.455288265400088E-002 -0.749085267641254     
  0.283509091911489      -0.867546323548123       0.328805720297055     
 -0.181985631701765       -2.15764079909397      -0.392387432959292     
  0.972522085116208       -1.40006816346368      -0.509315700676356     
  0.144886887245341        1.23294527667320      -0.233180187412078     
  0.527940401200411        1.29343179828171      -0.165398391458216     
  -1.18834603499047      -0.211715107717499       0.127241470759229     
 -3.395794964830480E-002 -0.386835736149072      -0.915931579929711     
  0.414626015195063      -0.887373803076970      -0.807849915762777     
 -0.136275454625590      -0.123571740285522        1.05499828313058     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8485127244363       -36.4808060248432       -60.6903179797816     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.8072210089081       -9.53809020378038       -22.6685555236745     
**************************************************
     Configuration num.   1382
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.022097898602241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93851384419102       4.478703271711391E-003  0.188890823871784     
  5.230282002563723E-002   8.18251746743756       0.149195169098795     
 -3.877007687935256E-002 -4.432155837413303E-002   8.24827594883310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.39794730782900        7.00250742362824        4.53283490504303     
   7.52365131089773        6.96184110152871        4.84859640812064     
   3.58151184272959        2.98281913968843        4.24644488632040     
   3.88513301204937        7.31713769157012       0.525551260885117     
   7.33659430632147        2.86006167637840        4.57506163144559     
   7.79739842279388        7.30445229113750       0.716832795675741     
   4.07372143117130        3.31579616471895       0.319893869369587     
  0.161015330926864        2.92412272239277       0.212662482159807     
   5.59696726989506       0.941119299953442        6.61706134897192     
   1.70632983834254       0.937621359744926        6.29335756473790     
   5.63621158189033        5.06465496059112        6.76965922264360     
   1.71762487651488        4.93875972335653        6.64801132107475     
   5.76813069390626       0.936134858196653        2.56187575473108     
   1.73633808829592        1.10625900324415        2.55204035668757     
   5.66168879621075        5.28598618854781        2.58898261727205     
   1.83163708534893        5.04196689794387        2.40501106584622     
   5.60870879926730       0.593570726454514        4.60227107182070     
   6.23573961913980        7.10044556513156        7.06281589921630     
   3.66446481453207       0.745099589571747        6.64582106056748     
   1.51187930745093        1.90931510630953        4.67831913972910     
   1.61841236468784        6.89874692306920        6.32977152498995     
   7.36702364148023        1.19972849301191        6.54947426409692     
   5.31222621278494        5.35276336564950        4.60588363569065     
   5.42115641143845        2.85615932913522        6.34750637082353     
   3.69844608301218        5.26163942727882        7.32233979630641     
   2.22911980899082        4.85057856469427        4.76491308311604     
   2.06852434520616        3.02246417327404        7.16182449563665     
   7.91353344393411        4.68750523688697        6.15527356736439     
   5.57806796705850        1.16397526117340       0.304244012849016     
   6.08241376558006        7.09460015457654        2.17774696948596     
   3.64832729089834       0.555311664492649        2.69733365616671     
   1.53052197775394       0.843631287013149       0.293803432104275     
   1.30436186423983        7.74028800712821        3.36357049899141     
   7.66710708390371        1.87768500230519        2.47219014649637     
   5.99595807576954        4.50933460603833       0.747485016707897     
   5.15647785766884        2.97231893715088        2.74098866996935     
   3.84828291224967        5.61806128978023        2.25892110243206     
   1.38829327642553        5.44874804061913       0.319360094152915     
   2.15164390654884        3.07705569096439        2.20566036022556     
   7.57159404754755        5.03824945424909        2.87096190841685     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.917939022249     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12207414375455      -0.100051063664099       0.795402065109020     
 -0.743617469308071       -1.05211640961841       0.980464903292160     
  0.379989834790418       0.158621715330789        1.79091134903725     
 -0.204961374163005       0.692051221213086      -0.696636798525711     
 -0.318480393856055        1.16861799657572       0.448286180891323     
  0.710226343233261      -0.534710363014413       -1.60715961101967     
 -0.652241775900315       -1.78049505178547       0.903235245786212     
 -0.797467781958920       0.539322860277504       0.574735147716457     
 -0.846465678176292      -0.220920201786975      -0.436446292415731     
 -0.482268964154141       0.424268738365187        2.41341520687539     
   1.14525859893951      -3.342290324678051E-002 -0.607235592812693     
   1.15768580500491        1.13551020502156      -0.125075317081984     
 -0.934231399723495       0.671091861162114      -0.517379340656904     
  0.114019724974598        3.41818988906262       -1.41993116779053     
   1.91712101431922       -2.20034821602406      -3.470340644377186E-002
  -1.22756532476978      -3.313336475767786E-002 -4.209641394261239E-002
  0.725182581080737      -0.157850480668561      -1.336608614444345E-002
 -0.854361600803170      -0.178954660965943       0.269510541051081     
  1.763726237333424E-002  -1.04568308526150      -0.480101694755104     
  0.388956223448880       -1.10708852949677      -0.836635683975600     
 -0.459637388622153       0.887788906169687      -0.581585306557556     
   3.22513607168148       0.370521390365384       9.398555375394257E-002
  0.356427725592779       0.570300612402909       -1.05366862010061     
 -0.406209489573933       0.722055401576281      -8.058201035831605E-002
 -0.527709247141012       0.577452347086789      -0.361610991061940     
  0.408831432810538       0.492846373593315      -0.383970897703719     
 -0.691382725462125        1.13399346932240      -0.567984867115950     
 -0.736760400285250       2.174474880350227E-002  0.856705494176556     
 -6.945900551954124E-003 -0.280134362987620       0.761718369157107     
 -0.787356235340059      -9.719768295405262E-002  0.522193979579093     
  -1.07681660205337      -0.144242724540298      -0.473847892504044     
 -4.770599889770306E-003  -1.18958923755493       5.881939747147593E-002
 -0.504686758645328       -2.76178379827396      -4.827898582391642E-002
  0.656774751005195       -1.64285246918163       8.915829227027475E-003
  0.364466472212827        1.28362091209701      -0.314178554626559     
  0.770570162095801        1.16965197337682      -0.124421694496435     
 -0.823402637205676       0.220915971046235       3.490155783396112E-002
 -0.552040614130135      -0.269145740600806      -7.914305977284816E-002
  0.407730042055115       -1.06143662380852      -0.584263482854477     
 -0.204492542361374       0.201096144764788       0.961777697614594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.37303065039663       -40.0450865253041       -60.8341671073346     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.6808069638453       -11.2333228026523       -27.8384333903931     
**************************************************
     Configuration num.   1383
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240608877634586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94179249810605       1.699432646427420E-002  0.195589956180170     
  5.221462054286029E-002   8.17045001108744       0.151346558393313     
 -3.881357301503308E-002 -4.437128271495180E-002   8.25752968673331     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.42772609333734        7.00683782688886        4.52521320997025     
   7.51590310980368        6.97450240522149        4.86189669560389     
   3.58971431420251        2.98877165028372        4.25064818156135     
   3.88434931659360        7.30649448472455       0.519535021053942     
   7.33709917249216        2.85334871951628        4.58311628916348     
   7.79462932032924        7.30616093251606       0.731704497725532     
   4.06132008860497        3.33120964401338       0.318065509614476     
  0.149406706527690        2.90720936104857       0.188593942871420     
   5.62284306414636       0.951919341874108        6.59901358742521     
   1.69226206080396       0.962676407050713        6.31256670392112     
   5.62586442521153        5.01865113842165        6.78912361895418     
   1.72074784052002        4.93090425227623        6.61148306730666     
   5.76245012285295       0.926540159855468        2.57127790663600     
   1.72876598666842        1.08820009257605        2.57826302237624     
   5.64862996239342        5.26979288030349        2.59055840136526     
   1.85160020781344        5.04150048380074        2.36168725057875     
   5.61234516281370       0.613429654198630        4.62091808331405     
   6.22951288230018        7.12840270953179        7.08721272348444     
   3.66007079356347       0.799762778795296        6.67402795118346     
   1.56294295954998        1.94923028424179        4.68481164769500     
   1.64792203227530        6.94994705840289        6.34746940981800     
   7.35612238315160        1.24123431689517        6.53728840121062     
   5.34655637645822        5.41069546434667        4.62559715286276     
   5.42595194054725        2.85359523310380        6.32563660811570     
   3.69648560108761        5.25516593299394        7.32421049689853     
   2.21683266962069        4.74494821944540        4.78488914710781     
   2.08065375494879        3.02618790289191        7.21481272245275     
   7.92110125376171        4.64917050929725        6.19440742645248     
   5.57540514249650        1.15589952293637       0.369985790629128     
   6.11387243450768        7.18183159402677        2.16360681578418     
   3.62729544521698       0.539576740485967        2.66318271088614     
   1.54403337013154       0.872948526412102       0.353622303509368     
   1.31169076458846        7.68368829755286        3.40036480139447     
   7.71110169026142        1.88472125629019        2.44769220810271     
   5.95721873769004        4.57835665671660       0.755007058266524     
   5.16337491405734        2.99184042908885        2.72853569757681     
   3.79774003947246        5.59232841563502        2.31577035268867     
   1.46531153740704        5.46787502768470       0.235970997960255     
   2.17051600955800        3.06293850231529        2.16808601169890     
   7.57058835327220        5.00348705852536        2.86589756398841     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.590221203362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.966735257786963      -0.432349683427405       0.810545886897026     
 -0.867144872763061       -1.42752380727672       0.882682053784752     
  0.669873342754288       0.113049879987426        1.54323472999469     
 -0.107000725219769       0.711851484083200      -0.606657055532927     
 -0.145204142154521        1.58468810338514       3.311749495761696E-002
  0.742184554964446      -0.634860913924645       -1.58257670320454     
 -0.562262843493857       -2.08623026575510        1.26694268263575     
 -0.779184614203780       0.855828359621173       0.812273700117170     
  -2.03182321105846      -0.371717556881992       0.542666184765474     
 -3.396595486690021E-002  0.368347707239311        2.19659942997433     
   1.14710200984784       0.384269972542293      -0.732815160891601     
   1.28098813787556        1.05473432268048       0.555057741063281     
  -1.20996920864551        1.25248023704946       -1.07566880381017     
  5.920012281839208E-002   3.38078419171879       -1.74008701970594     
   1.78516098245276       -1.72496522612581       0.409937603440917     
  -1.70515048119297      -0.247205737593069      -2.638633503933786E-002
  0.644918376247567      -0.204298293559179      -0.357459561362853     
 -0.820850276216911      -0.299118417472412       0.107970714105219     
  0.188957407680896       -1.12121489417176      -0.474051738197740     
 -0.140867170598956       -1.58715457466513      -0.633946422466382     
 -0.520752782122367       0.459607674563345      -0.926329072325140     
   3.98255299738072       0.332655502462169       0.163859398175690     
  0.204555526004704       0.399693774782523      -0.162415277490345     
 -0.377663945841997       0.877130962478225      -3.052102869812823E-002
 -5.265365295087174E-002  0.614246764488125      -0.677228829528508     
  0.349729466200319        1.26480074355392      -0.341835395952700     
 -0.941441344513757       0.991438425018355      -0.980567409751244     
 -0.999541304600715       0.190665887382898       0.758862312941814     
  0.102336715802107      -8.652178417064104E-003 -7.456535058025812E-002
 -0.634592988643427        1.19790175485423       0.976921750965684     
 -0.804097082126210      -0.187815066935416      -0.184558851448049     
 -7.721807855715744E-002  -1.36765052945967      -0.298080997814977     
 -0.335186289847912       -2.04060450979181      -0.278745668004860     
  0.259965663100381       -1.80208989403190       0.533552697784953     
  0.446654647902057       0.780570147427838       -1.35670536329830     
   1.06580909916925      -0.880602126956794      -5.520905752281043E-002
 -0.462072691803126       0.572017493413147      -0.127930690736466     
 -0.929062908870021      -0.221076082188724       0.589959057043174     
  0.355137037136334       -1.05672701848059      -0.330971441952759     
  0.266098003598312       0.323830886583345       0.887360365194167     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.29951253941796       -37.9603087439682       -56.3166788086422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.1739306933575       -12.4742500818029       -31.8094263496154     
**************************************************
     Configuration num.   1384
==================================================
     System name
--------------------------------------------------
     LaMnO3:                                 
==================================================
     The number of atom types
--------------------------------------------------
       3
==================================================
     The number of atoms
--------------------------------------------------
         40
**************************************************
     Atom types and atom numbers
--------------------------------------------------
     La      8
     Mn      8
     O      24
==================================================
     CTIFOR
--------------------------------------------------
  6.240608877634586E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94593837156393       3.172385480804896E-002  0.198047527699988     
  5.215212909504693E-002   8.15849976437609       0.148150520241219     
 -3.884899937238843E-002 -4.441178176710151E-002   8.26506659134698     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.45985183867742        7.01335176847436        4.51201419859492     
   7.50659610058948        6.98657518920506        4.86592232591644     
   3.60022911587102        2.99607504618848        4.25465913350671     
   3.88047966856548        7.29917270959265       0.504453406126375     
   7.33774298672381        2.85015502897872        4.58472932255147     
   7.79309767081723        7.30988412906385       0.734207403814711     
   4.04920162908971        3.34494629374879       0.313173809572352     
  0.136725415263993        2.89096077760118       0.163674274017339     
   5.63879924605537       0.963721753232606        6.57985510206802     
   1.67843944529785       0.986897306078617        6.33508048381081     
   5.62212543580738        4.97563302155772        6.80091930719302     
   1.73157553111868        4.92622891834668        6.57565231877436     
   5.75209887627678       0.925485872446798        2.57280632866015     
   1.72394120493319        1.08205956644421        2.59619628592085     
   5.64667404815682        5.24908902048773        2.58810166407524     
   1.86565970463107        5.03932264966800        2.31370157707535     
   5.62537794813975       0.637977311243496        4.62807972545555     
   6.21659173597252        7.15303575778325        7.10575622092219     
   3.66188761677220       0.836552601418846        6.69188017521216     
   1.60861476067220        1.97747357670919        4.66958280578902     
   1.66489770036190        7.00973865759068        6.34395044409805     
   7.40120292011925        1.28225909894635        6.52013080613770     
   5.38356651051347        5.47493545219322        4.62406082324420     
   5.42265211177123        2.86501775400634        6.29490687711919     
   3.69453128251926        5.25989027653629        7.31316243726128     
   2.21077668265736        4.65886904560636        4.78833607869321     
   2.08320483691984        3.04050929891043        7.24815025575420     
   7.90961982887312        4.61360090991719        6.23261264435607     
   5.57242474518659        1.14594961584017       0.431092570153221     
   6.13637358831962        7.27217530364198        2.15396785238469     
   3.59473157311135       0.524983470274561        2.62251392167880     
   1.55250005203863       0.877287559992856       0.414816148778580     
   1.31548869780454        7.59076934402794        3.42410693936364     
   7.76077596882359        1.86551270645173        2.42849143497034     
   5.92573980217697        4.66589072788163       0.743002784305514     
   5.18209553831164        3.00794453940702        2.71227258326815     
   3.74754945715827        5.57435193623696        2.36367870232442     
   1.52531769805203        5.48795352868719       0.161780009183685     
   2.19637448286184        3.03603189802510        2.11987384038650     
   7.56885753198790        4.97682522201496        2.86203590235686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -313.533982066590     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.569846486592909      -0.473136603115558       0.847496707203310     
 -0.735426105608414       -1.53159271387021       0.920068800814921     
  0.975587175479332      -6.277230845425036E-002   1.22239586282177     
 -0.104658096580998       0.750976290536679      -0.620468655051976     
  0.154855230835644        1.74369058190317      -0.255086931089041     
  0.915742905483287      -0.631541928541079       -1.70124448147403     
 -0.574008284094872       -2.29055291766325        1.44277224590072     
 -0.614492385843533       0.926785350000906       0.977424331953177     
  -1.91463941577094      -0.369461096866209        1.07008497084023     
  0.244968822569386       0.241505246540786        1.73360514863683     
   1.25365997614058       0.798516311822459      -0.854064436862294     
   1.06966604315041       0.975619128740295        1.09315982159508     
  -1.22096487954967        1.83706477978989       -1.36717039171733     
 -0.267543368575168        2.52542470017292       -1.71977704227549     
   1.52514151324686       -1.20675746602402       0.548896382081659     
  -2.21736672945140      -0.486566516623440       3.455901160983279E-002
  0.542286172654694      -0.239156362510334      -0.683637167240370     
 -0.729686177174036      -0.258770660538391      -1.705424489403873E-002
  0.524924106504586       -1.12873824110866      -0.394447671690116     
 -0.600324814271400       -1.94553464956164      -0.560864427573581     
 -0.531411097415455       1.089930516047120E-002  -1.06517796178058     
   3.14554642083564       0.136620431094573       0.352588873153892     
  0.148795898309665       0.220129345362470      -0.164405443438062     
 -0.297405041071302       0.874017340787675       0.116999541040030     
  0.170038503374442       0.524651487144345      -0.916159803531205     
  0.177841712919495        1.86480341582230      -0.316887017513216     
  -1.04322153004447       0.748900625069704       -1.15320214556693     
 -0.876435809930169       0.333202291575852       0.661617004232706     
  0.186957186717927       0.327323789150809      -0.504202851944752     
 -0.764547966131234       0.400554989285462        1.47022485384891     
 -0.399776606543141      -0.198347329233707       9.219644754960481E-002
 -9.428605092316245E-002  -1.41446026168341      -0.570901134531014     
  4.098070222376031E-002 -0.775968881162754      -0.822406732785404     
 -5.748726771812895E-002  -1.70762146997703       0.890472963085996     
  0.454192700060194       0.613323144915664       -1.42103890556160     
   1.05534006434239       -1.38396911773319       4.402226266214800E-002
  0.474886197802470       0.766319123272536      -0.216603134513565     
  -1.23924227996611      -0.126154141128343        1.23109461517846     
  0.266767063618573      -0.791370038689688      -0.127418028891473     
  0.393324742674711       0.383223037102201       0.699467820296884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.54653781777784       -37.6713747492372       -55.3490662491904     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.1722845020704       -9.21998306305154       -33.9131232248924     
